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2327 | | "name" : "_sha512.cpython-311-darwin.so" |
2328 | | }, |
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2335 | | "path" : "\/Applications\/ChimeraX-1.7.1.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/lib-dynload\/_random.cpython-311-darwin.so", |
2336 | | "name" : "_random.cpython-311-darwin.so" |
2337 | | }, |
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2340 | | "arch" : "x86_64", |
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2344 | | "path" : "\/Applications\/ChimeraX-1.7.1.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/lib-dynload\/_bisect.cpython-311-darwin.so", |
2345 | | "name" : "_bisect.cpython-311-darwin.so" |
2346 | | }, |
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2354 | | "name" : "_lzma.cpython-311-darwin.so" |
2355 | | }, |
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2363 | | "name" : "_bz2.cpython-311-darwin.so" |
2364 | | }, |
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2371 | | "path" : "\/Applications\/ChimeraX-1.7.1.app\/Contents\/Library\/Frameworks\/Python.framework\/Versions\/3.11\/lib\/python3.11\/lib-dynload\/zlib.cpython-311-darwin.so", |
2372 | | "name" : "zlib.cpython-311-darwin.so" |
2373 | | }, |
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2381 | | "name" : "_typing.cpython-311-darwin.so" |
2382 | | }, |
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2400 | | }, |
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2429 | | "name" : "libRosettaRuntime" |
2430 | | }, |
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2464 | | "path" : "\/usr\/lib\/system\/libsystem_pthread.dylib", |
2465 | | "name" : "libsystem_pthread.dylib" |
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2474 | | "name" : "libsystem_c.dylib" |
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2483 | | "name" : "libsystem_platform.dylib" |
2484 | | }, |
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2491 | | "path" : "\/usr\/lib\/libffi.dylib", |
2492 | | "name" : "libffi.dylib" |
2493 | | }, |
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2500 | | "size" : 12812276, |
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2531 | | "sharedCache" : { |
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2534 | | "uuid" : "aa32606f-3f8a-36dc-89ab-9c1bd7bf3104" |
2535 | | }, |
2536 | | "legacyInfo" : { |
2537 | | "threadTriggered" : { |
2538 | | "name" : "CrBrowserMain", |
2539 | | "queue" : "com.apple.main-thread" |
2540 | | } |
2541 | | }, |
2542 | | "logWritingSignature" : "52b84223808ce37e2896aa47bf84a0a6c443c96d", |
2543 | | "trialInfo" : { |
2544 | | "rollouts" : [ |
2545 | | { |
2546 | | "rolloutId" : "6112d17137f5d11121dcd4e2", |
2547 | | "factorPackIds" : { |
2548 | | |
2549 | | }, |
2550 | | "deploymentId" : 240000522 |
2551 | | }, |
2552 | | { |
2553 | | "rolloutId" : "6246d6a916a70b047e454124", |
2554 | | "factorPackIds" : { |
2555 | | |
2556 | | }, |
2557 | | "deploymentId" : 240000010 |
2558 | | } |
2559 | | ], |
2560 | | "experiments" : [ |
2561 | | { |
2562 | | "treatmentId" : "5d51a80d-93ec-47e1-9027-675002e78e4a", |
2563 | | "experimentId" : "6384d56b96e8d228551ec182", |
2564 | | "deploymentId" : 400000030 |
2565 | | } |
2566 | | ] |
2567 | | }, |
2568 | | "reportNotes" : [ |
2569 | | "PC register does not match crashing frame (0x0 vs 0x7FF896BAEA78)" |
2570 | | ] |
2571 | | } |
2572 | | ===== Log before crash start ===== |
2573 | | Startup Messages |
2574 | | --- |
2575 | | warning | Replacing fetcher for 'pdb_nmr' and format NMRSTAR from NMRSTAR |
2576 | | bundle with that from NMRSTAR bundle |
2577 | | |
2578 | | UCSF ChimeraX version: 1.7.1 (2024-01-23) |
2579 | | © 2016-2023 Regents of the University of California. All rights reserved. |
2580 | | How to cite UCSF ChimeraX |
2581 | | |
2582 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
2583 | | > evolution/Chimera models/Working models/RacGEF working1h.pdb" format pdb |
2584 | | |
2585 | | Chain information for RacGEF working1h.pdb #1 |
2586 | | --- |
2587 | | Chain | Description |
2588 | | C D F H I J L M | No description available |
2589 | | E | No description available |
2590 | | G | No description available |
2591 | | K | No description available |
2592 | | O | No description available |
2593 | | Q | No description available |
2594 | | R | No description available |
2595 | | |
2596 | | |
2597 | | > set bgColor white |
2598 | | |
2599 | | > ui tool show "Show Sequence Viewer" |
2600 | | |
2601 | | > sequence chain /E |
2602 | | |
2603 | | Alignment identifier is 1/E |
2604 | | |
2605 | | > select /E:165 |
2606 | | |
2607 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2608 | | |
2609 | | > select /E:165 |
2610 | | |
2611 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2612 | | |
2613 | | > interfaces #1 areaCutoff 20 |
2614 | | |
2615 | | 30 buried areas: R O 2213, R G 2211, F K 1724, C J 1274, F D 1246, C H 1177, F |
2616 | | M 1174, H L 1166, O Q 1094, R Q 1081, I D 1073, F C 699, O K 675, D K 614, F J |
2617 | | 544, C D 522, J M 493, H D 492, O E 480, O D 478, O F 462, H I 452, F E 397, C |
2618 | | K 396, C E 321, D E 320, I L 310, E K 300, R D 298, H E 24 |
2619 | | |
2620 | | > select ::name="4IP" |
2621 | | |
2622 | | 36 atoms, 36 bonds, 1 residue, 1 model selected |
2623 | | |
2624 | | > select ::name="4IP" |
2625 | | |
2626 | | 36 atoms, 36 bonds, 1 residue, 1 model selected |
2627 | | |
2628 | | > delete atoms sel |
2629 | | |
2630 | | > delete bonds sel |
2631 | | |
2632 | | > interfaces #1 areaCutoff 20 |
2633 | | |
2634 | | 30 buried areas: R O 2213, R G 2211, F K 1724, C J 1274, F D 1246, C H 1177, F |
2635 | | M 1174, H L 1166, O Q 1094, R Q 1081, I D 1073, F C 699, O K 675, D K 614, F J |
2636 | | 544, C D 522, J M 493, H D 492, O E 480, O D 478, O F 462, H I 452, F E 397, C |
2637 | | K 396, C E 321, D E 320, I L 310, E K 300, R D 298, H E 24 |
2638 | | |
2639 | | > ui tool show "Show Sequence Viewer" |
2640 | | |
2641 | | > sequence chain /C |
2642 | | |
2643 | | Alignment identifier is 1/C |
2644 | | |
2645 | | > select /E |
2646 | | |
2647 | | 2637 atoms, 2665 bonds, 166 residues, 1 model selected |
2648 | | |
2649 | | > show sel cartoons |
2650 | | |
2651 | | > hide sel atoms |
2652 | | |
2653 | | > color N cornflowerblue atoms |
2654 | | |
2655 | | > color O hotpink atoms |
2656 | | |
2657 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
2658 | | |
2659 | | > color :asp,glu & sidechain & O red atoms |
2660 | | |
2661 | | > color S yellow atoms |
2662 | | |
2663 | | > color P purple atoms |
2664 | | |
2665 | | > hide H atoms |
2666 | | |
2667 | | > select /E:165 |
2668 | | |
2669 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2670 | | |
2671 | | > select /E:160-165 |
2672 | | |
2673 | | 93 atoms, 93 bonds, 6 residues, 1 model selected |
2674 | | |
2675 | | > select /E:160 |
2676 | | |
2677 | | 24 atoms, 24 bonds, 1 residue, 1 model selected |
2678 | | |
2679 | | > select /E:160 |
2680 | | |
2681 | | 24 atoms, 24 bonds, 1 residue, 1 model selected |
2682 | | |
2683 | | > select /E:165 |
2684 | | |
2685 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2686 | | |
2687 | | > select /E:152-165 |
2688 | | |
2689 | | 211 atoms, 211 bonds, 14 residues, 1 model selected |
2690 | | |
2691 | | > select /E:151 |
2692 | | |
2693 | | 12 atoms, 11 bonds, 1 residue, 1 model selected |
2694 | | |
2695 | | > select /E:0-151 |
2696 | | |
2697 | | 2426 atoms, 2453 bonds, 152 residues, 1 model selected |
2698 | | |
2699 | | > show sel atoms |
2700 | | |
2701 | | > isolde sim start /E |
2702 | | |
2703 | | > set selectionWidth 4 |
2704 | | |
2705 | | Done loading forcefield |
2706 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
2707 | | chains... |
2708 | | Chain information for RacGEF working1h.pdb |
2709 | | --- |
2710 | | Chain | Description |
2711 | | 1.2/C 1.2/D 1.2/F 1.2/H 1.2/I 1.2/J 1.2/L 1.2/M | No description available |
2712 | | 1.2/E | No description available |
2713 | | 1.2/G | No description available |
2714 | | 1.2/K | No description available |
2715 | | 1.2/O | No description available |
2716 | | 1.2/Q | No description available |
2717 | | 1.2/R | No description available |
2718 | | |
2719 | | |
2720 | | > isolde set simFidelityMode Medium/Medium |
2721 | | |
2722 | | ISOLDE: setting sim fidelity mode to Medium/Medium |
2723 | | nonbonded_cutoff_distance = 0.900000 |
2724 | | use_gbsa = True |
2725 | | gbsa_cutoff = 1.100000 |
2726 | | ISOLDE: started sim |
2727 | | |
2728 | | > select /E:165 |
2729 | | |
2730 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2731 | | |
2732 | | > select /E:165 |
2733 | | |
2734 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2735 | | |
2736 | | > show sel cartoons |
2737 | | |
2738 | | > select |
2739 | | |
2740 | | 74199 atoms, 74989 bonds, 12 pseudobonds, 4715 residues, 18 models selected |
2741 | | |
2742 | | > show sel cartoons |
2743 | | |
2744 | | > isolde sim pause |
2745 | | |
2746 | | > select clear |
2747 | | |
2748 | | > select /E:165 |
2749 | | |
2750 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2751 | | |
2752 | | > select /E:164-165 |
2753 | | |
2754 | | 30 atoms, 29 bonds, 2 residues, 1 model selected |
2755 | | |
2756 | | > select /E:165 |
2757 | | |
2758 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2759 | | |
2760 | | > select /E:153-165 |
2761 | | |
2762 | | 197 atoms, 197 bonds, 13 residues, 1 model selected |
2763 | | |
2764 | | > select /E:165 |
2765 | | |
2766 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2767 | | |
2768 | | > select /E:165 |
2769 | | |
2770 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2771 | | |
2772 | | > ui mousemode right "isolde tug selection" |
2773 | | |
2774 | | > isolde sim resume |
2775 | | |
2776 | | > select |
2777 | | |
2778 | | 74199 atoms, 74989 bonds, 12 pseudobonds, 4715 residues, 18 models selected |
2779 | | |
2780 | | > hide sel cartoons |
2781 | | |
2782 | | > select clear |
2783 | | |
2784 | | > select /E:165 |
2785 | | |
2786 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2787 | | |
2788 | | > select /E:163-165 |
2789 | | |
2790 | | 46 atoms, 45 bonds, 3 residues, 1 model selected |
2791 | | |
2792 | | > ui mousemode right "isolde tug atom" |
2793 | | |
2794 | | > select /E:160 |
2795 | | |
2796 | | 24 atoms, 24 bonds, 1 residue, 1 model selected |
2797 | | |
2798 | | > select /E:160 |
2799 | | |
2800 | | 24 atoms, 24 bonds, 1 residue, 1 model selected |
2801 | | |
2802 | | > isolde sim stop |
2803 | | |
2804 | | Sim termination reason: None |
2805 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
2806 | | chains... |
2807 | | ISOLDE: Corrected atom nomenclature of 3 residues in model #1.2 to IUPAC-IUB |
2808 | | standards. |
2809 | | ISOLDE: stopped sim |
2810 | | |
2811 | | > select /F |
2812 | | |
2813 | | 5848 atoms, 5912 bonds, 1 pseudobond, 377 residues, 2 models selected |
2814 | | |
2815 | | > select /E |
2816 | | |
2817 | | 2637 atoms, 2665 bonds, 166 residues, 1 model selected |
2818 | | |
2819 | | > style sel sphere |
2820 | | |
2821 | | Changed 2637 atom styles |
2822 | | |
2823 | | > select /E:160 |
2824 | | |
2825 | | 24 atoms, 24 bonds, 1 residue, 1 model selected |
2826 | | |
2827 | | > select /E:160 |
2828 | | |
2829 | | 24 atoms, 24 bonds, 1 residue, 1 model selected |
2830 | | |
2831 | | > select /E:165 |
2832 | | |
2833 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2834 | | |
2835 | | > select /E:160-165 |
2836 | | |
2837 | | 93 atoms, 93 bonds, 6 residues, 1 model selected |
2838 | | |
2839 | | > show sel atoms |
2840 | | |
2841 | | > color N cornflowerblue atoms |
2842 | | |
2843 | | > color O hotpink atoms |
2844 | | |
2845 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
2846 | | |
2847 | | > color :asp,glu & sidechain & O red atoms |
2848 | | |
2849 | | > color S yellow atoms |
2850 | | |
2851 | | > color P purple atoms |
2852 | | |
2853 | | > hide H atoms |
2854 | | |
2855 | | > show sel atoms |
2856 | | |
2857 | | > show (#!1.2 & sel) target ab |
2858 | | |
2859 | | > save "/Users/tmckeithan/Desktop/Cell biology and also early |
2860 | | > evolution/Chimera models/Working models/RacGEF working1i.pdb" |
2861 | | |
2862 | | > close session |
2863 | | |
2864 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
2865 | | > evolution/Chimera models/Working models/RacGEF working1i.pdb" format pdb |
2866 | | |
2867 | | Chain information for RacGEF working1i.pdb #1 |
2868 | | --- |
2869 | | Chain | Description |
2870 | | C D F H I J L M | No description available |
2871 | | E | No description available |
2872 | | G | No description available |
2873 | | K | No description available |
2874 | | O | No description available |
2875 | | Q | No description available |
2876 | | R | No description available |
2877 | | |
2878 | | |
2879 | | > color N cornflowerblue atoms |
2880 | | |
2881 | | > color O hotpink atoms |
2882 | | |
2883 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
2884 | | |
2885 | | > color :asp,glu & sidechain & O red atoms |
2886 | | |
2887 | | > color S yellow atoms |
2888 | | |
2889 | | > color P purple atoms |
2890 | | |
2891 | | > hide H atoms |
2892 | | |
2893 | | > select up |
2894 | | |
2895 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
2896 | | |
2897 | | > ui tool show "Color Actions" |
2898 | | |
2899 | | > color sel red target apf |
2900 | | |
2901 | | > select clear |
2902 | | |
2903 | | > interfaces #1 areaCutoff 20 |
2904 | | |
2905 | | 29 buried areas: R O 2213, R G 2211, F K 1730, C J 1274, F D 1246, C H 1177, F |
2906 | | M 1174, H L 1166, O Q 1094, R Q 1081, I D 1073, F C 699, O K 673, D K 614, F J |
2907 | | 544, C D 522, J M 493, H D 492, O E 489, O D 477, O F 459, H I 452, F E 412, C |
2908 | | K 396, E K 327, I L 310, C E 303, R D 298, D E 285 |
2909 | | |
2910 | | > ui tool show "Show Sequence Viewer" |
2911 | | |
2912 | | > sequence chain /E |
2913 | | |
2914 | | Alignment identifier is 1/E |
2915 | | |
2916 | | > select /E:165 |
2917 | | |
2918 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2919 | | |
2920 | | > select /E:165 |
2921 | | |
2922 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
2923 | | |
2924 | | > select /R |
2925 | | |
2926 | | 9136 atoms, 9223 bonds, 564 residues, 1 model selected |
2927 | | |
2928 | | > select /R |
2929 | | |
2930 | | 9136 atoms, 9223 bonds, 564 residues, 1 model selected |
2931 | | |
2932 | | > hide sel atoms |
2933 | | |
2934 | | > ui tool show "Show Sequence Viewer" |
2935 | | |
2936 | | > sequence chain /O |
2937 | | |
2938 | | Alignment identifier is 1/O |
2939 | | |
2940 | | > select /E |
2941 | | |
2942 | | 2637 atoms, 2665 bonds, 166 residues, 1 model selected |
2943 | | |
2944 | | > hide sel atoms |
2945 | | |
2946 | | > combine /C,K name K2 |
2947 | | |
2948 | | > ui tool show Matchmaker |
2949 | | |
2950 | | > select clear |
2951 | | |
2952 | | > select add #2 |
2953 | | |
2954 | | 74199 atoms, 74989 bonds, 12 pseudobonds, 4715 residues, 2 models selected |
2955 | | |
2956 | | > select subtract #2/C |
2957 | | |
2958 | | 68352 atoms, 69078 bonds, 11 pseudobonds, 4338 residues, 2 models selected |
2959 | | |
2960 | | > select subtract #2/K |
2961 | | |
2962 | | 66159 atoms, 66870 bonds, 11 pseudobonds, 4197 residues, 2 models selected |
2963 | | |
2964 | | > delete atoms (#!2 & sel) |
2965 | | |
2966 | | > delete bonds (#!2 & sel) |
2967 | | |
2968 | | > ui tool show Matchmaker |
2969 | | |
2970 | | > matchmaker #2/C to #1/D pairing ss |
2971 | | |
2972 | | Parameters |
2973 | | --- |
2974 | | Chain pairing | ss |
2975 | | Alignment algorithm | Needleman-Wunsch |
2976 | | Similarity matrix | BLOSUM-62 |
2977 | | SS fraction | 0.3 |
2978 | | Gap open (HH/SS/other) | 18/18/6 |
2979 | | Gap extend | 1 |
2980 | | SS matrix | | | H | S | O |
2981 | | ---|---|---|--- |
2982 | | H | 6 | -9 | -6 |
2983 | | S | | 6 | -6 |
2984 | | O | | | 4 |
2985 | | Iteration cutoff | 2 |
2986 | | |
2987 | | Matchmaker RacGEF working1i.pdb, chain D (#1) with K2, chain C (#2), sequence |
2988 | | alignment score = 1843.3 |
2989 | | RMSD between 204 pruned atom pairs is 1.175 angstroms; (across all 374 pairs: |
2990 | | 3.061) |
2991 | | |
2992 | | |
2993 | | > select #1/E |
2994 | | |
2995 | | 2637 atoms, 2665 bonds, 166 residues, 1 model selected |
2996 | | |
2997 | | > show sel cartoons |
2998 | | |
2999 | | > matchmaker #2/C to #1/F pairing ss |
3000 | | |
3001 | | Parameters |
3002 | | --- |
3003 | | Chain pairing | ss |
3004 | | Alignment algorithm | Needleman-Wunsch |
3005 | | Similarity matrix | BLOSUM-62 |
3006 | | SS fraction | 0.3 |
3007 | | Gap open (HH/SS/other) | 18/18/6 |
3008 | | Gap extend | 1 |
3009 | | SS matrix | | | H | S | O |
3010 | | ---|---|---|--- |
3011 | | H | 6 | -9 | -6 |
3012 | | S | | 6 | -6 |
3013 | | O | | | 4 |
3014 | | Iteration cutoff | 2 |
3015 | | |
3016 | | Matchmaker RacGEF working1i.pdb, chain F (#1) with K2, chain C (#2), sequence |
3017 | | alignment score = 1791.7 |
3018 | | RMSD between 252 pruned atom pairs is 1.233 angstroms; (across all 374 pairs: |
3019 | | 2.046) |
3020 | | |
3021 | | |
3022 | | > show sel atoms |
3023 | | |
3024 | | > hide #!2 models |
3025 | | |
3026 | | > show #!2 models |
3027 | | |
3028 | | > matchmaker #2/C to #1/I pairing ss |
3029 | | |
3030 | | Parameters |
3031 | | --- |
3032 | | Chain pairing | ss |
3033 | | Alignment algorithm | Needleman-Wunsch |
3034 | | Similarity matrix | BLOSUM-62 |
3035 | | SS fraction | 0.3 |
3036 | | Gap open (HH/SS/other) | 18/18/6 |
3037 | | Gap extend | 1 |
3038 | | SS matrix | | | H | S | O |
3039 | | ---|---|---|--- |
3040 | | H | 6 | -9 | -6 |
3041 | | S | | 6 | -6 |
3042 | | O | | | 4 |
3043 | | Iteration cutoff | 2 |
3044 | | |
3045 | | Matchmaker RacGEF working1i.pdb, chain I (#1) with K2, chain C (#2), sequence |
3046 | | alignment score = 1809.7 |
3047 | | RMSD between 289 pruned atom pairs is 1.066 angstroms; (across all 374 pairs: |
3048 | | 1.772) |
3049 | | |
3050 | | |
3051 | | > matchmaker #2/C to #1/F pairing ss |
3052 | | |
3053 | | Parameters |
3054 | | --- |
3055 | | Chain pairing | ss |
3056 | | Alignment algorithm | Needleman-Wunsch |
3057 | | Similarity matrix | BLOSUM-62 |
3058 | | SS fraction | 0.3 |
3059 | | Gap open (HH/SS/other) | 18/18/6 |
3060 | | Gap extend | 1 |
3061 | | SS matrix | | | H | S | O |
3062 | | ---|---|---|--- |
3063 | | H | 6 | -9 | -6 |
3064 | | S | | 6 | -6 |
3065 | | O | | | 4 |
3066 | | Iteration cutoff | 2 |
3067 | | |
3068 | | Matchmaker RacGEF working1i.pdb, chain F (#1) with K2, chain C (#2), sequence |
3069 | | alignment score = 1791.7 |
3070 | | RMSD between 252 pruned atom pairs is 1.233 angstroms; (across all 374 pairs: |
3071 | | 2.046) |
3072 | | |
3073 | | |
3074 | | > hide sel atoms |
3075 | | |
3076 | | > hide sel cartoons |
3077 | | |
3078 | | > show sel atoms |
3079 | | |
3080 | | > select clear |
3081 | | |
3082 | | > matchmaker #2/C to #1/D pairing ss |
3083 | | |
3084 | | Parameters |
3085 | | --- |
3086 | | Chain pairing | ss |
3087 | | Alignment algorithm | Needleman-Wunsch |
3088 | | Similarity matrix | BLOSUM-62 |
3089 | | SS fraction | 0.3 |
3090 | | Gap open (HH/SS/other) | 18/18/6 |
3091 | | Gap extend | 1 |
3092 | | SS matrix | | | H | S | O |
3093 | | ---|---|---|--- |
3094 | | H | 6 | -9 | -6 |
3095 | | S | | 6 | -6 |
3096 | | O | | | 4 |
3097 | | Iteration cutoff | 2 |
3098 | | |
3099 | | Matchmaker RacGEF working1i.pdb, chain D (#1) with K2, chain C (#2), sequence |
3100 | | alignment score = 1843.3 |
3101 | | RMSD between 204 pruned atom pairs is 1.175 angstroms; (across all 374 pairs: |
3102 | | 3.061) |
3103 | | |
3104 | | |
3105 | | > select #1/E |
3106 | | |
3107 | | 2637 atoms, 2665 bonds, 166 residues, 1 model selected |
3108 | | |
3109 | | > hide sel atoms |
3110 | | |
3111 | | > show sel cartoons |
3112 | | |
3113 | | > select #2/K |
3114 | | |
3115 | | 2193 atoms, 2208 bonds, 141 residues, 1 model selected |
3116 | | |
3117 | | > hide sel atoms |
3118 | | |
3119 | | > show sel cartoons |
3120 | | |
3121 | | > select #1/G:15@CA |
3122 | | |
3123 | | 1 atom, 1 residue, 1 model selected |
3124 | | |
3125 | | > select #1/E |
3126 | | |
3127 | | 2637 atoms, 2665 bonds, 166 residues, 1 model selected |
3128 | | |
3129 | | > hide sel cartoons |
3130 | | |
3131 | | > select clear |
3132 | | |
3133 | | > matchmaker #2/C to #1/F pairing ss |
3134 | | |
3135 | | Parameters |
3136 | | --- |
3137 | | Chain pairing | ss |
3138 | | Alignment algorithm | Needleman-Wunsch |
3139 | | Similarity matrix | BLOSUM-62 |
3140 | | SS fraction | 0.3 |
3141 | | Gap open (HH/SS/other) | 18/18/6 |
3142 | | Gap extend | 1 |
3143 | | SS matrix | | | H | S | O |
3144 | | ---|---|---|--- |
3145 | | H | 6 | -9 | -6 |
3146 | | S | | 6 | -6 |
3147 | | O | | | 4 |
3148 | | Iteration cutoff | 2 |
3149 | | |
3150 | | Matchmaker RacGEF working1i.pdb, chain F (#1) with K2, chain C (#2), sequence |
3151 | | alignment score = 1791.7 |
3152 | | RMSD between 252 pruned atom pairs is 1.233 angstroms; (across all 374 pairs: |
3153 | | 2.046) |
3154 | | |
3155 | | |
3156 | | > ui tool show "Show Sequence Viewer" |
3157 | | |
3158 | | > sequence chain #1/K |
3159 | | |
3160 | | Alignment identifier is 1/K |
3161 | | |
3162 | | > select #1/K:802 |
3163 | | |
3164 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
3165 | | |
3166 | | > select #1/K:802-822 |
3167 | | |
3168 | | 274 atoms, 275 bonds, 21 residues, 1 model selected |
3169 | | |
3170 | | > show sel atoms |
3171 | | |
3172 | | > hide sel atoms |
3173 | | |
3174 | | > ui tool show "Show Sequence Viewer" |
3175 | | |
3176 | | > sequence chain #2/K |
3177 | | |
3178 | | Alignment identifier is 2/K |
3179 | | |
3180 | | > select #2/K:803 |
3181 | | |
3182 | | 22 atoms, 21 bonds, 1 residue, 1 model selected |
3183 | | |
3184 | | > select #2/K:803-822 |
3185 | | |
3186 | | 259 atoms, 260 bonds, 20 residues, 1 model selected |
3187 | | |
3188 | | > show sel atoms |
3189 | | |
3190 | | > close session |
3191 | | |
3192 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3193 | | > evolution/Chimera models/Working models/RacGEF working1i.pdb" format pdb |
3194 | | |
3195 | | Chain information for RacGEF working1i.pdb #1 |
3196 | | --- |
3197 | | Chain | Description |
3198 | | C D F H I J L M | No description available |
3199 | | E | No description available |
3200 | | G | No description available |
3201 | | K | No description available |
3202 | | O | No description available |
3203 | | Q | No description available |
3204 | | R | No description available |
3205 | | |
3206 | | |
3207 | | > close session |
3208 | | |
3209 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3210 | | > evolution/Chimera models/Working models/SOS-DHa.pdb" format pdb |
3211 | | |
3212 | | Summary of feedback from opening /Users/tmckeithan/Desktop/Cell biology and |
3213 | | also early evolution/Chimera models/Working models/SOS-DHa.pdb |
3214 | | --- |
3215 | | warnings | Cannot find LINK/SSBOND residue SER (1263 ) |
3216 | | Cannot find LINK/SSBOND residue MSE (1264 ) |
3217 | | Cannot find LINK/SSBOND residue HIS (1333 ) |
3218 | | Cannot find LINK/SSBOND residue MSE (1334 ) |
3219 | | Cannot find LINK/SSBOND residue LEU (1062 ) |
3220 | | 35 messages similar to the above omitted |
3221 | | Start residue of secondary structure not found: HELIX 1 1 ASP A 1037 GLN A |
3222 | | 1071 1 35 |
3223 | | Start residue of secondary structure not found: HELIX 2 2 GLN A 1078 PHE A |
3224 | | 1085 1 8 |
3225 | | Start residue of secondary structure not found: HELIX 3 3 LEU A 1088 ARG A |
3226 | | 1107 1 20 |
3227 | | Start residue of secondary structure not found: HELIX 4 4 LEU A 1112 LYS A |
3228 | | 1114 1 3 |
3229 | | Start residue of secondary structure not found: HELIX 5 5 VAL A 1118 TYR A |
3230 | | 1135 1 18 |
3231 | | 7 messages similar to the above omitted |
3232 | | |
3233 | | SOS-DHa.pdb title: |
3234 | | Crystal structure of RAC1 In complex with the guanine nucleotide exchange |
3235 | | region of TIAM1 [more info...] |
3236 | | |
3237 | | Chain information for SOS-DHa.pdb |
3238 | | --- |
3239 | | Chain | Description | UniProt |
3240 | | 1.1/A | T-lymphoma invasion and metastasis inducing protein 1 | TIAM1_MOUSE |
3241 | | 1030-1406 |
3242 | | 1.2/A | T-lymphoma invasion and metastasis inducing protein 1 | TIAM1_MOUSE |
3243 | | 1030-1406 |
3244 | | 1.2/B | ras-related C3 botulinum toxin substrate | RAC1_HUMAN 1-177 |
3245 | | |
3246 | | |
3247 | | > close session |
3248 | | |
3249 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3250 | | > evolution/Chimera models/Working models/RacGEF working1h.cxs" |
3251 | | |
3252 | | opened ChimeraX session |
3253 | | |
3254 | | > close session |
3255 | | |
3256 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3257 | | > evolution/Chimera models/Working models/RacGEF working1h.cxs" |
3258 | | |
3259 | | opened ChimeraX session |
3260 | | |
3261 | | > select ::name="4IP" |
3262 | | |
3263 | | 36 atoms, 36 bonds, 1 residue, 1 model selected |
3264 | | |
3265 | | > view sel |
3266 | | |
3267 | | > close session |
3268 | | |
3269 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3270 | | > evolution/Chimera models/Working models/RacGEF working1g.cxs" format session |
3271 | | |
3272 | | opened ChimeraX session |
3273 | | |
3274 | | > show #2.3 models |
3275 | | |
3276 | | > hide #1.3,5#!1.1,4,6-8,10-11 target m |
3277 | | |
3278 | | > hide #!6 models |
3279 | | |
3280 | | > hide #1.12 models |
3281 | | |
3282 | | > show #2.4 models |
3283 | | |
3284 | | > show #1.13#2.1,3-4#!1.14#!8.2 cartoons |
3285 | | |
3286 | | > ui tool show Matchmaker |
3287 | | |
3288 | | > matchmaker #2.4/D to #1.12/O pairing ss |
3289 | | |
3290 | | Parameters |
3291 | | --- |
3292 | | Chain pairing | ss |
3293 | | Alignment algorithm | Needleman-Wunsch |
3294 | | Similarity matrix | BLOSUM-62 |
3295 | | SS fraction | 0.3 |
3296 | | Gap open (HH/SS/other) | 18/18/6 |
3297 | | Gap extend | 1 |
3298 | | SS matrix | | | H | S | O |
3299 | | ---|---|---|--- |
3300 | | H | 6 | -9 | -6 |
3301 | | S | | 6 | -6 |
3302 | | O | | | 4 |
3303 | | Iteration cutoff | 2 |
3304 | | |
3305 | | Matchmaker RacGEF working1b.pdb O, chain O (#1.12) with SOS1-AF-split.pdb D, |
3306 | | chain D (#2.4), sequence alignment score = 2416 |
3307 | | RMSD between 197 pruned atom pairs is 1.301 angstroms; (across all 483 pairs: |
3308 | | 4.276) |
3309 | | |
3310 | | |
3311 | | > show #1.12 models |
3312 | | |
3313 | | > hide #1.12-13#2.1,3-4#!1.14#!8.2 atoms |
3314 | | |
3315 | | > ui tool show "Show Sequence Viewer" |
3316 | | |
3317 | | > sequence chain #2.4/D |
3318 | | |
3319 | | Alignment identifier is 2.4/D |
3320 | | |
3321 | | > select #2.4/D:819 |
3322 | | |
3323 | | 7 atoms, 7 bonds, 1 residue, 1 model selected |
3324 | | |
3325 | | > select #2.4/D:819 |
3326 | | |
3327 | | 7 atoms, 7 bonds, 1 residue, 1 model selected |
3328 | | |
3329 | | > select #2.4/D:819-864 |
3330 | | |
3331 | | 385 atoms, 390 bonds, 46 residues, 1 model selected |
3332 | | |
3333 | | > matchmaker #2.4/D & sel to #1.12/O pairing ss |
3334 | | |
3335 | | Parameters |
3336 | | --- |
3337 | | Chain pairing | ss |
3338 | | Alignment algorithm | Needleman-Wunsch |
3339 | | Similarity matrix | BLOSUM-62 |
3340 | | SS fraction | 0.3 |
3341 | | Gap open (HH/SS/other) | 18/18/6 |
3342 | | Gap extend | 1 |
3343 | | SS matrix | | | H | S | O |
3344 | | ---|---|---|--- |
3345 | | H | 6 | -9 | -6 |
3346 | | S | | 6 | -6 |
3347 | | O | | | 4 |
3348 | | Iteration cutoff | 2 |
3349 | | |
3350 | | Matchmaker RacGEF working1b.pdb O, chain O (#1.12) with SOS1-AF-split.pdb D, |
3351 | | chain D (#2.4), sequence alignment score = 239.8 |
3352 | | RMSD between 46 pruned atom pairs is 0.632 angstroms; (across all 46 pairs: |
3353 | | 0.632) |
3354 | | |
3355 | | |
3356 | | > select #2.1/A:23 |
3357 | | |
3358 | | 8 atoms, 7 bonds, 1 residue, 1 model selected |
3359 | | |
3360 | | > select #2.1/A:1-23 |
3361 | | |
3362 | | 196 atoms, 202 bonds, 23 residues, 1 model selected |
3363 | | Drag select of 143 residues |
3364 | | |
3365 | | > select clear |
3366 | | |
3367 | | Drag select of 59 residues |
3368 | | |
3369 | | > show sel atoms |
3370 | | |
3371 | | > style sel stick |
3372 | | |
3373 | | Changed 644 atom styles |
3374 | | |
3375 | | > select |
3376 | | |
3377 | | 95223 atoms, 96417 bonds, 13 pseudobonds, 6996 residues, 56 models selected |
3378 | | |
3379 | | > select |
3380 | | > ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="MSE"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL" |
3381 | | |
3382 | | 94465 atoms, 95650 bonds, 6929 residues, 22 models selected |
3383 | | |
3384 | | > hide sel & #1.12#2.1,3-4#!1.14#!8.2 atoms |
3385 | | |
3386 | | > close session |
3387 | | |
3388 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3389 | | > evolution/Chimera models/Working models/RacGEF working1h.pdb" |
3390 | | |
3391 | | Chain information for RacGEF working1h.pdb #1 |
3392 | | --- |
3393 | | Chain | Description |
3394 | | C D F H I J L M | No description available |
3395 | | E | No description available |
3396 | | G | No description available |
3397 | | K | No description available |
3398 | | O | No description available |
3399 | | Q | No description available |
3400 | | R | No description available |
3401 | | |
3402 | | |
3403 | | > color N cornflowerblue atoms |
3404 | | |
3405 | | > color O hotpink atoms |
3406 | | |
3407 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
3408 | | |
3409 | | > color :asp,glu & sidechain & O red atoms |
3410 | | |
3411 | | > color S yellow atoms |
3412 | | |
3413 | | > color P purple atoms |
3414 | | |
3415 | | > hide H atoms |
3416 | | |
3417 | | > select /Q |
3418 | | |
3419 | | 2653 atoms, 2672 bonds, 4 pseudobonds, 168 residues, 2 models selected |
3420 | | |
3421 | | > show sel cartoons |
3422 | | |
3423 | | > hide sel atoms |
3424 | | |
3425 | | > close session |
3426 | | |
3427 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3428 | | > evolution/Chimera models/Working models/RacGEF working1h.cxs" |
3429 | | |
3430 | | opened ChimeraX session |
3431 | | |
3432 | | > close session |
3433 | | |
3434 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3435 | | > evolution/Chimera models/Working models/RacGEF working1h.pdb" format pdb |
3436 | | |
3437 | | Chain information for RacGEF working1h.pdb #1 |
3438 | | --- |
3439 | | Chain | Description |
3440 | | C D F H I J L M | No description available |
3441 | | E | No description available |
3442 | | G | No description available |
3443 | | K | No description available |
3444 | | O | No description available |
3445 | | Q | No description available |
3446 | | R | No description available |
3447 | | |
3448 | | |
3449 | | > select ::name="4IP" |
3450 | | |
3451 | | 36 atoms, 36 bonds, 1 residue, 1 model selected |
3452 | | |
3453 | | > close session |
3454 | | |
3455 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3456 | | > evolution/Chimera models/Working models/RacGEF working1h.cxs" format session |
3457 | | |
3458 | | opened ChimeraX session |
3459 | | |
3460 | | > interfaces #1 areaCutoff 20 |
3461 | | |
3462 | | 30 buried areas: R O 2401, R G 2318, F K 1861, C J 1315, F D 1285, F M 1219, C |
3463 | | H 1216, H L 1210, O Q 1179, R Q 1177, I D 1131, F C 766, O K 748, D K 672, F J |
3464 | | 587, C D 585, O D 536, H D 533, J M 525, O E 524, O F 498, H I 491, C K 438, F |
3465 | | E 419, I L 355, C E 350, R D 347, D E 333, E K 320, H E 27 |
3466 | | |
3467 | | > close session |
3468 | | |
3469 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3470 | | > evolution/Chimera models/Working models/RacGEF working1g.cxs" |
3471 | | |
3472 | | opened ChimeraX session |
3473 | | |
3474 | | > save "/Users/tmckeithan/Desktop/Cell biology and also early |
3475 | | > evolution/Chimera models/Working models/RacGEF working1g.pdb" |
3476 | | |
3477 | | > close #3 |
3478 | | |
3479 | | > close #5#4 |
3480 | | |
3481 | | > close #7 |
3482 | | |
3483 | | > close #2.2 |
3484 | | |
3485 | | > close #2.5 |
3486 | | |
3487 | | > close #8.2 |
3488 | | |
3489 | | Deleting atomic symmetry model... |
3490 | | Deleting atomic symmetry model... |
3491 | | |
3492 | | > close #8 |
3493 | | |
3494 | | Deleting atomic symmetry model... |
3495 | | |
3496 | | > combine 1,2,6 close true name working |
3497 | | |
3498 | | Expected a keyword |
3499 | | |
3500 | | > combine #1,2,6 close true name working |
3501 | | |
3502 | | Remapping chain ID 'C' in SOS1-AF-split.pdb C #2.3 to 'D' |
3503 | | Remapping chain ID 'D' in SOS1-AF-split.pdb D #2.4 to 'K' |
3504 | | Remapping chain ID 'D' in RacGEF working1b.pdb #6 to 'N' |
3505 | | |
3506 | | > save "/Users/tmckeithan/Desktop/Cell biology and also early |
3507 | | > evolution/Chimera models/Working models/RacGEF working1g.pdb" relModel #1 |
3508 | | |
3509 | | > close session |
3510 | | |
3511 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3512 | | > evolution/Chimera models/Working models/RacGEF working1g.pdb" format pdb |
3513 | | |
3514 | | Chain information for RacGEF working1g.pdb #1 |
3515 | | --- |
3516 | | Chain | Description |
3517 | | A | No description available |
3518 | | C F H I J L M N | No description available |
3519 | | D | No description available |
3520 | | E | No description available |
3521 | | G | No description available |
3522 | | K | No description available |
3523 | | O | No description available |
3524 | | Q | No description available |
3525 | | R | No description available |
3526 | | |
3527 | | |
3528 | | > split #1 |
3529 | | |
3530 | | Split RacGEF working1g.pdb (#1) into 17 models |
3531 | | Chain information for RacGEF working1g.pdb A #1.1 |
3532 | | --- |
3533 | | Chain | Description |
3534 | | A | No description available |
3535 | | |
3536 | | Chain information for RacGEF working1g.pdb C #1.2 |
3537 | | --- |
3538 | | Chain | Description |
3539 | | C | No description available |
3540 | | |
3541 | | Chain information for RacGEF working1g.pdb D #1.3 |
3542 | | --- |
3543 | | Chain | Description |
3544 | | D | No description available |
3545 | | |
3546 | | Chain information for RacGEF working1g.pdb E #1.4 |
3547 | | --- |
3548 | | Chain | Description |
3549 | | E | No description available |
3550 | | |
3551 | | Chain information for RacGEF working1g.pdb F #1.5 |
3552 | | --- |
3553 | | Chain | Description |
3554 | | F | No description available |
3555 | | |
3556 | | Chain information for RacGEF working1g.pdb G #1.6 |
3557 | | --- |
3558 | | Chain | Description |
3559 | | G | No description available |
3560 | | |
3561 | | Chain information for RacGEF working1g.pdb H #1.7 |
3562 | | --- |
3563 | | Chain | Description |
3564 | | H | No description available |
3565 | | |
3566 | | Chain information for RacGEF working1g.pdb I #1.8 |
3567 | | --- |
3568 | | Chain | Description |
3569 | | I | No description available |
3570 | | |
3571 | | Chain information for RacGEF working1g.pdb J #1.9 |
3572 | | --- |
3573 | | Chain | Description |
3574 | | J | No description available |
3575 | | |
3576 | | Chain information for RacGEF working1g.pdb K #1.10 |
3577 | | --- |
3578 | | Chain | Description |
3579 | | K | No description available |
3580 | | |
3581 | | Chain information for RacGEF working1g.pdb L #1.11 |
3582 | | --- |
3583 | | Chain | Description |
3584 | | L | No description available |
3585 | | |
3586 | | Chain information for RacGEF working1g.pdb M #1.12 |
3587 | | --- |
3588 | | Chain | Description |
3589 | | M | No description available |
3590 | | |
3591 | | Chain information for RacGEF working1g.pdb N #1.13 |
3592 | | --- |
3593 | | Chain | Description |
3594 | | N | No description available |
3595 | | |
3596 | | Chain information for RacGEF working1g.pdb O #1.14 |
3597 | | --- |
3598 | | Chain | Description |
3599 | | O | No description available |
3600 | | |
3601 | | Chain information for RacGEF working1g.pdb Q #1.16 |
3602 | | --- |
3603 | | Chain | Description |
3604 | | Q | No description available |
3605 | | |
3606 | | Chain information for RacGEF working1g.pdb R #1.17 |
3607 | | --- |
3608 | | Chain | Description |
3609 | | R | No description available |
3610 | | |
3611 | | |
3612 | | > hide #1.1 models |
3613 | | |
3614 | | > select add #1.1 |
3615 | | |
3616 | | 1426 atoms, 1455 bonds, 176 residues, 1 model selected |
3617 | | |
3618 | | > show #1.1 models |
3619 | | |
3620 | | > select subtract #1.1 |
3621 | | |
3622 | | Nothing selected |
3623 | | |
3624 | | > hide #!1.2 models |
3625 | | |
3626 | | > show #!1.2 models |
3627 | | |
3628 | | > close #1.3#1.2 |
3629 | | |
3630 | | > hide #1.4,6#!1.5,7-9 target m |
3631 | | |
3632 | | > close #1.4,6#1.5,7-9 |
3633 | | |
3634 | | > close #1.11-12 |
3635 | | |
3636 | | > hide #!1.13 models |
3637 | | |
3638 | | > show #!1.13 models |
3639 | | |
3640 | | > close #1.13 |
3641 | | |
3642 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
3643 | | > evolution/Chimera models/Alphafold models/SOS1-AF-split.pdb" |
3644 | | |
3645 | | Summary of feedback from opening /Users/tmckeithan/Desktop/Cell biology and |
3646 | | also early evolution/Chimera models/Alphafold models/SOS1-AF-split.pdb |
3647 | | --- |
3648 | | warning | Ignored bad PDB record found on line 38 |
3649 | | DBREF XXXX A 1 176 UNP Q07889 SOS1_HUMAN 1 1333 |
3650 | | |
3651 | | SOS1-AF-split.pdb title: |
3652 | | Alphafold monomer V2.0 prediction for son of sevenless homolog 1 (Q07889) |
3653 | | [more info...] |
3654 | | |
3655 | | Chain information for SOS1-AF-split.pdb #2 |
3656 | | --- |
3657 | | Chain | Description |
3658 | | A | son of sevenless homolog 1 |
3659 | | B | No description available |
3660 | | C | No description available |
3661 | | D | No description available |
3662 | | E | No description available |
3663 | | |
3664 | | |
3665 | | > split #2 |
3666 | | |
3667 | | Split SOS1-AF-split.pdb (#2) into 5 models |
3668 | | Chain information for SOS1-AF-split.pdb A #2.1 |
3669 | | --- |
3670 | | Chain | Description |
3671 | | A | No description available |
3672 | | |
3673 | | Chain information for SOS1-AF-split.pdb B #2.2 |
3674 | | --- |
3675 | | Chain | Description |
3676 | | B | No description available |
3677 | | |
3678 | | Chain information for SOS1-AF-split.pdb C #2.3 |
3679 | | --- |
3680 | | Chain | Description |
3681 | | C | No description available |
3682 | | |
3683 | | Chain information for SOS1-AF-split.pdb D #2.4 |
3684 | | --- |
3685 | | Chain | Description |
3686 | | D | No description available |
3687 | | |
3688 | | Chain information for SOS1-AF-split.pdb E #2.5 |
3689 | | --- |
3690 | | Chain | Description |
3691 | | E | No description available |
3692 | | |
3693 | | |
3694 | | > close #2.5 |
3695 | | |
3696 | | > ui tool show Matchmaker |
3697 | | |
3698 | | > ui tool show "Show Sequence Viewer" |
3699 | | |
3700 | | > sequence chain #1.1/A |
3701 | | |
3702 | | Alignment identifier is 1.1/A |
3703 | | |
3704 | | > sequence chain #1.10/K |
3705 | | |
3706 | | Alignment identifier is 1.10/K |
3707 | | |
3708 | | > sequence chain #1.14/O |
3709 | | |
3710 | | Alignment identifier is 1.14/O |
3711 | | |
3712 | | > sequence chain #1.16/Q |
3713 | | |
3714 | | Alignment identifier is 1.16/Q |
3715 | | |
3716 | | > sequence chain #1.17/R |
3717 | | |
3718 | | Alignment identifier is 1.17/R |
3719 | | |
3720 | | > sequence chain #2.1/A |
3721 | | |
3722 | | Alignment identifier is 2.1/A |
3723 | | |
3724 | | > select #1.14/O:819 |
3725 | | |
3726 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
3727 | | |
3728 | | > select #1.14/O:819-864 |
3729 | | |
3730 | | 786 atoms, 791 bonds, 46 residues, 1 model selected |
3731 | | |
3732 | | > matchmaker #2.4/D & sel to #1.14/O pairing ss |
3733 | | |
3734 | | No molecules/chains to match specified |
3735 | | |
3736 | | > matchmaker #2.4/D to #1.14/O & sel pairing ss |
3737 | | |
3738 | | Parameters |
3739 | | --- |
3740 | | Chain pairing | ss |
3741 | | Alignment algorithm | Needleman-Wunsch |
3742 | | Similarity matrix | BLOSUM-62 |
3743 | | SS fraction | 0.3 |
3744 | | Gap open (HH/SS/other) | 18/18/6 |
3745 | | Gap extend | 1 |
3746 | | SS matrix | | | H | S | O |
3747 | | ---|---|---|--- |
3748 | | H | 6 | -9 | -6 |
3749 | | S | | 6 | -6 |
3750 | | O | | | 4 |
3751 | | Iteration cutoff | 2 |
3752 | | |
3753 | | Matchmaker RacGEF working1g.pdb O, chain O (#1.14) with SOS1-AF-split.pdb D, |
3754 | | chain D (#2.4), sequence alignment score = 239.8 |
3755 | | RMSD between 46 pruned atom pairs is 0.632 angstroms; (across all 46 pairs: |
3756 | | 0.632) |
3757 | | |
3758 | | |
3759 | | > matchmaker #1.1/A to #1.17/R pairing ss |
3760 | | |
3761 | | Parameters |
3762 | | --- |
3763 | | Chain pairing | ss |
3764 | | Alignment algorithm | Needleman-Wunsch |
3765 | | Similarity matrix | BLOSUM-62 |
3766 | | SS fraction | 0.3 |
3767 | | Gap open (HH/SS/other) | 18/18/6 |
3768 | | Gap extend | 1 |
3769 | | SS matrix | | | H | S | O |
3770 | | ---|---|---|--- |
3771 | | H | 6 | -9 | -6 |
3772 | | S | | 6 | -6 |
3773 | | O | | | 4 |
3774 | | Iteration cutoff | 2 |
3775 | | |
3776 | | Matchmaker RacGEF working1g.pdb R, chain R (#1.17) with RacGEF working1g.pdb |
3777 | | A, chain A (#1.1), sequence alignment score = 822.2 |
3778 | | RMSD between 99 pruned atom pairs is 1.129 angstroms; (across all 176 pairs: |
3779 | | 9.119) |
3780 | | |
3781 | | |
3782 | | > matchmaker #2.2/B to #1.17/R pairing ss |
3783 | | |
3784 | | Parameters |
3785 | | --- |
3786 | | Chain pairing | ss |
3787 | | Alignment algorithm | Needleman-Wunsch |
3788 | | Similarity matrix | BLOSUM-62 |
3789 | | SS fraction | 0.3 |
3790 | | Gap open (HH/SS/other) | 18/18/6 |
3791 | | Gap extend | 1 |
3792 | | SS matrix | | | H | S | O |
3793 | | ---|---|---|--- |
3794 | | H | 6 | -9 | -6 |
3795 | | S | | 6 | -6 |
3796 | | O | | | 4 |
3797 | | Iteration cutoff | 2 |
3798 | | |
3799 | | Matchmaker RacGEF working1g.pdb R, chain R (#1.17) with SOS1-AF-split.pdb B, |
3800 | | chain B (#2.2), sequence alignment score = 1025.4 |
3801 | | RMSD between 34 pruned atom pairs is 1.097 angstroms; (across all 231 pairs: |
3802 | | 19.032) |
3803 | | |
3804 | | |
3805 | | > matchmaker #2.3/C to #1.17/R pairing ss |
3806 | | |
3807 | | Parameters |
3808 | | --- |
3809 | | Chain pairing | ss |
3810 | | Alignment algorithm | Needleman-Wunsch |
3811 | | Similarity matrix | BLOSUM-62 |
3812 | | SS fraction | 0.3 |
3813 | | Gap open (HH/SS/other) | 18/18/6 |
3814 | | Gap extend | 1 |
3815 | | SS matrix | | | H | S | O |
3816 | | ---|---|---|--- |
3817 | | H | 6 | -9 | -6 |
3818 | | S | | 6 | -6 |
3819 | | O | | | 4 |
3820 | | Iteration cutoff | 2 |
3821 | | |
3822 | | Matchmaker RacGEF working1g.pdb R, chain R (#1.17) with SOS1-AF-split.pdb C, |
3823 | | chain C (#2.3), sequence alignment score = 786.4 |
3824 | | RMSD between 77 pruned atom pairs is 1.241 angstroms; (across all 157 pairs: |
3825 | | 5.489) |
3826 | | |
3827 | | |
3828 | | > hide #1.17 models |
3829 | | |
3830 | | > hide #1.1 models |
3831 | | |
3832 | | > show #1.1 models |
3833 | | |
3834 | | > ui tool show "Side View" |
3835 | | |
3836 | | > ui tool show Matchmaker |
3837 | | |
3838 | | > matchmaker #2.1/A to #1.17/R pairing ss |
3839 | | |
3840 | | Parameters |
3841 | | --- |
3842 | | Chain pairing | ss |
3843 | | Alignment algorithm | Needleman-Wunsch |
3844 | | Similarity matrix | BLOSUM-62 |
3845 | | SS fraction | 0.3 |
3846 | | Gap open (HH/SS/other) | 18/18/6 |
3847 | | Gap extend | 1 |
3848 | | SS matrix | | | H | S | O |
3849 | | ---|---|---|--- |
3850 | | H | 6 | -9 | -6 |
3851 | | S | | 6 | -6 |
3852 | | O | | | 4 |
3853 | | Iteration cutoff | 2 |
3854 | | |
3855 | | Matchmaker RacGEF working1g.pdb R, chain R (#1.17) with SOS1-AF-split.pdb A, |
3856 | | chain A (#2.1), sequence alignment score = 822.2 |
3857 | | RMSD between 99 pruned atom pairs is 1.129 angstroms; (across all 176 pairs: |
3858 | | 9.119) |
3859 | | |
3860 | | |
3861 | | > select clear |
3862 | | |
3863 | | > view |
3864 | | |
3865 | | > color N cornflowerblue atoms |
3866 | | |
3867 | | > color O hotpink atoms |
3868 | | |
3869 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
3870 | | |
3871 | | > color :asp,glu & sidechain & O red atoms |
3872 | | |
3873 | | > color S yellow atoms |
3874 | | |
3875 | | > color P purple atoms |
3876 | | |
3877 | | > hide H atoms |
3878 | | |
3879 | | Drag select of 124 atoms, 28 bonds |
3880 | | |
3881 | | > ui tool show "Show Sequence Viewer" |
3882 | | |
3883 | | > sequence chain #2.1/A |
3884 | | |
3885 | | Destroying pre-existing alignment with identifier 2.1/A |
3886 | | Alignment identifier is 2.1/A |
3887 | | |
3888 | | > select up |
3889 | | |
3890 | | 277 atoms, 265 bonds, 25 residues, 5 models selected |
3891 | | |
3892 | | > select #2.1/A:151 |
3893 | | |
3894 | | 8 atoms, 7 bonds, 1 residue, 1 model selected |
3895 | | |
3896 | | > select #2.1/A:150-151 |
3897 | | |
3898 | | 19 atoms, 18 bonds, 2 residues, 1 model selected |
3899 | | |
3900 | | > select #2.1/A:155 |
3901 | | |
3902 | | 12 atoms, 12 bonds, 1 residue, 1 model selected |
3903 | | |
3904 | | > select #2.1/A:155 |
3905 | | |
3906 | | 12 atoms, 12 bonds, 1 residue, 1 model selected |
3907 | | |
3908 | | > hide #1.10 models |
3909 | | |
3910 | | > show #1.10 models |
3911 | | |
3912 | | > hide #!1.16 models |
3913 | | |
3914 | | > show #!1.16 models |
3915 | | |
3916 | | > hide #2.2 models |
3917 | | |
3918 | | > hide #2.4 models |
3919 | | |
3920 | | > show #2.4 models |
3921 | | |
3922 | | > hide #2.4 models |
3923 | | |
3924 | | > show #2.4 models |
3925 | | |
3926 | | > hide #1.14 models |
3927 | | |
3928 | | > ui tool show "Show Sequence Viewer" |
3929 | | |
3930 | | > sequence chain #1.1/A |
3931 | | |
3932 | | Destroying pre-existing alignment with identifier 1.1/A |
3933 | | Alignment identifier is 1.1/A |
3934 | | |
3935 | | > sequence chain #1.10/K |
3936 | | |
3937 | | Destroying pre-existing alignment with identifier 1.10/K |
3938 | | Alignment identifier is 1.10/K |
3939 | | |
3940 | | > ui tool show "Show Sequence Viewer" |
3941 | | |
3942 | | > sequence chain #1.14/O |
3943 | | |
3944 | | Alignment identifier is 1.14/O |
3945 | | |
3946 | | > hide #1.1 models |
3947 | | |
3948 | | > hide #1.15 models |
3949 | | |
3950 | | > hide #!1.16 models |
3951 | | |
3952 | | > hide #2.1 models |
3953 | | |
3954 | | > hide #2.3 models |
3955 | | |
3956 | | > show #1.14 models |
3957 | | |
3958 | | Drag select of 12007 atoms |
3959 | | |
3960 | | > hide sel atoms |
3961 | | |
3962 | | > show sel cartoons |
3963 | | |
3964 | | > select clear |
3965 | | |
3966 | | > close #1.10 |
3967 | | |
3968 | | > show #1.1 models |
3969 | | |
3970 | | > show #!1.16 models |
3971 | | |
3972 | | > show #2.1 models |
3973 | | |
3974 | | > hide #2.1 models |
3975 | | |
3976 | | > show #2.1 models |
3977 | | |
3978 | | > hide #1.1 models |
3979 | | |
3980 | | > hide #2.1 models |
3981 | | |
3982 | | > show #1.1 models |
3983 | | |
3984 | | > show #2.1 models |
3985 | | |
3986 | | > hide #1.1 models |
3987 | | |
3988 | | > show #1.1 models |
3989 | | |
3990 | | > hide #1.1 models |
3991 | | |
3992 | | > close #1.1 |
3993 | | |
3994 | | > select add #2.1 |
3995 | | |
3996 | | 1426 atoms, 1455 bonds, 176 residues, 1 model selected |
3997 | | |
3998 | | > hide sel atoms |
3999 | | |
4000 | | > show sel cartoons |
4001 | | |
4002 | | > select #2.1/A:176 |
4003 | | |
4004 | | 11 atoms, 11 bonds, 1 residue, 1 model selected |
4005 | | |
4006 | | > select #2.1/A:24-176 |
4007 | | |
4008 | | 1230 atoms, 1252 bonds, 153 residues, 1 model selected |
4009 | | |
4010 | | > show sel atoms |
4011 | | |
4012 | | > select clear |
4013 | | |
4014 | | > select add #2.1 |
4015 | | |
4016 | | 1426 atoms, 1455 bonds, 176 residues, 1 model selected |
4017 | | |
4018 | | > ui mousemode right "translate selected models" |
4019 | | |
4020 | | > view matrix models |
4021 | | > #2.1,0.17068,0.54934,-0.81798,318.84,-0.9487,0.31585,0.014162,343.48,0.26614,0.77361,0.57507,360.73 |
4022 | | |
4023 | | > ui mousemode right "rotate selected models" |
4024 | | |
4025 | | > view matrix models |
4026 | | > #2.1,0.10598,0.56231,-0.82011,316.47,-0.95727,0.28088,0.06888,342.72,0.26908,0.77776,0.56805,360.89 |
4027 | | |
4028 | | > select clear |
4029 | | |
4030 | | > select add #2.4 |
4031 | | |
4032 | | 4003 atoms, 4102 bonds, 484 residues, 1 model selected |
4033 | | |
4034 | | > ui mousemode right zoom |
4035 | | |
4036 | | > show sel atoms |
4037 | | |
4038 | | > hide sel cartoons |
4039 | | |
4040 | | > select clear |
4041 | | |
4042 | | > hide #1.14 models |
4043 | | |
4044 | | > select add #2.1 |
4045 | | |
4046 | | 1426 atoms, 1455 bonds, 176 residues, 1 model selected |
4047 | | |
4048 | | > combine #2/A name HH2 |
4049 | | |
4050 | | > ui tool show "Show Sequence Viewer" |
4051 | | |
4052 | | > sequence chain #3/A |
4053 | | |
4054 | | Alignment identifier is 3/A |
4055 | | |
4056 | | > select #3/A:24 |
4057 | | |
4058 | | 7 atoms, 6 bonds, 1 residue, 1 model selected |
4059 | | |
4060 | | > select #3/A:24-176 |
4061 | | |
4062 | | 1230 atoms, 1252 bonds, 153 residues, 1 model selected |
4063 | | |
4064 | | > hide sel atoms |
4065 | | |
4066 | | > hide sel cartoons |
4067 | | |
4068 | | > hide #2.1 models |
4069 | | |
4070 | | > select #3/A:23 |
4071 | | |
4072 | | 8 atoms, 7 bonds, 1 residue, 1 model selected |
4073 | | |
4074 | | > select #3/A:1-23 |
4075 | | |
4076 | | 196 atoms, 202 bonds, 23 residues, 1 model selected |
4077 | | |
4078 | | > show sel atoms |
4079 | | |
4080 | | > style sel stick |
4081 | | |
4082 | | Changed 196 atom styles |
4083 | | |
4084 | | > select #3/A:18 |
4085 | | |
4086 | | 9 atoms, 8 bonds, 1 residue, 1 model selected |
4087 | | |
4088 | | > select #3/A:18-20 |
4089 | | |
4090 | | 34 atoms, 35 bonds, 3 residues, 1 model selected |
4091 | | |
4092 | | > style sel sphere |
4093 | | |
4094 | | Changed 34 atom styles |
4095 | | |
4096 | | > select #3/A:21 |
4097 | | |
4098 | | 4 atoms, 3 bonds, 1 residue, 1 model selected |
4099 | | |
4100 | | > select #3/A:21 |
4101 | | |
4102 | | 4 atoms, 3 bonds, 1 residue, 1 model selected |
4103 | | |
4104 | | > cofr sel |
4105 | | |
4106 | | > ui mousemode right "rotate selected models" |
4107 | | |
4108 | | > view matrix models |
4109 | | > #3,-0.72646,0.55151,0.41,277.31,-0.41402,-0.82742,0.37942,346.72,0.5485,0.10588,0.82942,360.98 |
4110 | | |
4111 | | > ui mousemode right "translate selected models" |
4112 | | |
4113 | | > view matrix models |
4114 | | > #3,-0.72646,0.55151,0.41,297.17,-0.41402,-0.82742,0.37942,343.23,0.5485,0.10588,0.82942,360.05 |
4115 | | |
4116 | | > view matrix models |
4117 | | > #3,-0.72646,0.55151,0.41,297.09,-0.41402,-0.82742,0.37942,342.59,0.5485,0.10588,0.82942,359.52 |
4118 | | |
4119 | | > select #3/A:15 |
4120 | | |
4121 | | 8 atoms, 7 bonds, 1 residue, 1 model selected |
4122 | | |
4123 | | > select #3/A:15 |
4124 | | |
4125 | | 8 atoms, 7 bonds, 1 residue, 1 model selected |
4126 | | |
4127 | | > ui tool show "Selection Inspector" |
4128 | | |
4129 | | > setattr sel r psi 100 |
4130 | | |
4131 | | Assigning psi attribute to 1 item |
4132 | | |
4133 | | > setattr sel r omega 180 |
4134 | | |
4135 | | Assigning omega attribute to 1 item |
4136 | | |
4137 | | > select clear |
4138 | | |
4139 | | > select add #2.1 |
4140 | | |
4141 | | 1426 atoms, 1455 bonds, 176 residues, 1 model selected |
4142 | | |
4143 | | > select clear |
4144 | | |
4145 | | > select add #3 |
4146 | | |
4147 | | 1426 atoms, 1455 bonds, 176 residues, 1 model selected |
4148 | | |
4149 | | > view matrix models |
4150 | | > #3,-0.72646,0.55151,0.41,305.49,-0.41402,-0.82742,0.37942,353.45,0.5485,0.10588,0.82942,368.37 |
4151 | | |
4152 | | > view matrix models |
4153 | | > #3,-0.72646,0.55151,0.41,306.78,-0.41402,-0.82742,0.37942,355.38,0.5485,0.10588,0.82942,369.95 |
4154 | | |
4155 | | > view matrix models |
4156 | | > #3,-0.72646,0.55151,0.41,304.37,-0.41402,-0.82742,0.37942,350.22,0.5485,0.10588,0.82942,365.66 |
4157 | | |
4158 | | > view matrix models |
4159 | | > #3,-0.72646,0.55151,0.41,299.25,-0.41402,-0.82742,0.37942,340.69,0.5485,0.10588,0.82942,357.76 |
4160 | | |
4161 | | > select #3/A:19 |
4162 | | |
4163 | | 14 atoms, 15 bonds, 1 residue, 1 model selected |
4164 | | |
4165 | | > select #3/A:19 |
4166 | | |
4167 | | 14 atoms, 15 bonds, 1 residue, 1 model selected |
4168 | | |
4169 | | > ui tool show Rotamers |
4170 | | |
4171 | | > swapaa interactive sel TRP rotLib Dunbrack |
4172 | | |
4173 | | HH2 #3/A TRP 19: phi -109.3, psi -36.1 trans |
4174 | | Changed 468 bond radii |
4175 | | |
4176 | | > select clear |
4177 | | |
4178 | | > select add #2.1 |
4179 | | |
4180 | | 1426 atoms, 1455 bonds, 176 residues, 1 model selected |
4181 | | |
4182 | | > select add #3 |
4183 | | |
4184 | | 3284 atoms, 3378 bonds, 388 residues, 39 models selected |
4185 | | |
4186 | | > select subtract #2.1 |
4187 | | |
4188 | | 1858 atoms, 1923 bonds, 212 residues, 38 models selected |
4189 | | |
4190 | | > ui mousemode right "rotate selected models" |
4191 | | |
4192 | | > view matrix models |
4193 | | > #3,-0.60169,0.56869,0.56085,307.94,-0.51229,-0.8135,0.27528,334.5,0.6128,-0.12169,0.78081,356.56 |
4194 | | |
4195 | | > cofr sel |
4196 | | |
4197 | | > view matrix models |
4198 | | > #3,-0.0011605,-0.040014,0.9992,334.15,-0.95571,-0.29401,-0.012884,316.81,0.29429,-0.95496,-0.0379,315.28 |
4199 | | |
4200 | | > view matrix models |
4201 | | > #3,-0.99512,-0.087469,-0.045593,268.42,0.060843,-0.90813,0.41425,364.62,-0.077638,0.40946,0.90902,331.18 |
4202 | | |
4203 | | > view matrix models |
4204 | | > #3,-0.57009,0.61068,-0.54961,296.79,-0.63597,-0.75153,-0.17537,323.6,-0.52014,0.24956,0.81681,304.04 |
4205 | | |
4206 | | > ui mousemode right "translate selected models" |
4207 | | |
4208 | | > view matrix models |
4209 | | > #3,-0.57009,0.61068,-0.54961,294,-0.63597,-0.75153,-0.17537,331.14,-0.52014,0.24956,0.81681,308.23 |
4210 | | |
4211 | | > view matrix models |
4212 | | > #3,-0.57009,0.61068,-0.54961,297.48,-0.63597,-0.75153,-0.17537,330.31,-0.52014,0.24956,0.81681,316.07 |
4213 | | |
4214 | | > select #!3/A:19@CZ3 |
4215 | | |
4216 | | 1 atom, 1 residue, 1 model selected |
4217 | | |
4218 | | > cofr sel |
4219 | | |
4220 | | > roll z 180 1 models #3 |
4221 | | |
4222 | | > select add #3 |
4223 | | |
4224 | | 1858 atoms, 1923 bonds, 212 residues, 38 models selected |
4225 | | |
4226 | | > view matrix models |
4227 | | > #3,-0.88787,-0.34582,-0.30346,266.38,-0.23952,0.91057,-0.33689,375.39,0.39282,-0.22643,-0.8913,335.58 |
4228 | | |
4229 | | > ui mousemode right "rotate selected models" |
4230 | | |
4231 | | > view matrix models |
4232 | | > #3,-0.896,-0.33912,-0.28666,266.28,-0.24114,0.91368,-0.32717,375.48,0.37287,-0.22402,-0.90043,334.47 |
4233 | | |
4234 | | > undo |
4235 | | |
4236 | | > view matrix models |
4237 | | > #3,-0.81524,0.20603,-0.54124,276.95,0.34937,0.92033,-0.1759,408.43,0.46188,-0.33249,-0.82227,338.19 |
4238 | | |
4239 | | > ui mousemode right "translate selected models" |
4240 | | |
4241 | | > view matrix models |
4242 | | > #3,-0.81524,0.20603,-0.54124,280.02,0.34937,0.92033,-0.1759,405.45,0.46188,-0.33249,-0.82227,337.18 |
4243 | | |
4244 | | > clashes #!3 & ~#!3/A:19 & ~solvent radius 0.075 reveal true restrict #3.1 & |
4245 | | > ~@c,ca,n |
4246 | | |
4247 | | 1042 clashes |
4248 | | |
4249 | | > swapaa #!3/A:19 TRP criteria 3 rotLib Dunbrack retain false |
4250 | | |
4251 | | Using Dunbrack library |
4252 | | HH2 #!3/A TRP 19: phi -109.3, psi -36.1 trans |
4253 | | Applying TRP rotamer (chi angles: 60.9 -93.0) to HH2 #!3/A TRP 19 |
4254 | | |
4255 | | > ui tool show "Show Sequence Viewer" |
4256 | | |
4257 | | > sequence chain #1.16/Q |
4258 | | |
4259 | | Alignment identifier is 1.16/Q |
4260 | | |
4261 | | > select #1.16/Q:46 |
4262 | | |
4263 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4264 | | |
4265 | | > select #1.16/Q:40-46 |
4266 | | |
4267 | | 135 atoms, 135 bonds, 7 residues, 1 model selected |
4268 | | |
4269 | | > view matrix models #1.16,1,0,0,-0.15577,0,1,0,-0.49524,0,0,1,0.22752 |
4270 | | |
4271 | | > undo |
4272 | | |
4273 | | > ui mousemode right zoom |
4274 | | |
4275 | | > interfaces #1 areaCutoff 20 |
4276 | | |
4277 | | 3 buried areas: #1.17/R #1.14/O 2215, #1.14/O #1.16/Q 1094, #1.17/R #1.16/Q |
4278 | | 1081 |
4279 | | |
4280 | | > show #1.14 models |
4281 | | |
4282 | | > hide #2.4 models |
4283 | | |
4284 | | > select clear |
4285 | | |
4286 | | > select add #1.14 |
4287 | | |
4288 | | 8016 atoms, 8115 bonds, 483 residues, 1 model selected |
4289 | | |
4290 | | > show sel atoms |
4291 | | |
4292 | | > close #4 |
4293 | | |
4294 | | > hide #3 models |
4295 | | |
4296 | | > show #3 models |
4297 | | |
4298 | | > select #1.16/Q:40 |
4299 | | |
4300 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
4301 | | |
4302 | | > select #1.16/Q:40-46 |
4303 | | |
4304 | | 135 atoms, 135 bonds, 7 residues, 1 model selected |
4305 | | |
4306 | | > select #3/A:20 |
4307 | | |
4308 | | 11 atoms, 10 bonds, 1 residue, 1 model selected |
4309 | | |
4310 | | > select #3/A:20 |
4311 | | |
4312 | | 11 atoms, 10 bonds, 1 residue, 1 model selected |
4313 | | |
4314 | | > select #3/A:18 |
4315 | | |
4316 | | 9 atoms, 8 bonds, 1 residue, 1 model selected |
4317 | | |
4318 | | > select #3/A:18 |
4319 | | |
4320 | | 9 atoms, 8 bonds, 1 residue, 1 model selected |
4321 | | |
4322 | | > swapaa #1/Q:64 tyr |
4323 | | |
4324 | | Using Dunbrack library |
4325 | | RacGEF working1g.pdb Q #1.16/Q ALA 64: phi -78.6, psi -7.7 trans |
4326 | | Applying TYR rotamer (chi angles: -68.6 -18.1) to RacGEF working1g.pdb Q |
4327 | | #1.16/Q TYR 64 |
4328 | | |
4329 | | > select #1.16/Q:64-65 |
4330 | | |
4331 | | 25 atoms, 25 bonds, 2 residues, 1 model selected |
4332 | | |
4333 | | > select #1.16/Q:64-65 |
4334 | | |
4335 | | 25 atoms, 25 bonds, 2 residues, 1 model selected |
4336 | | |
4337 | | > select #1.16/Q:64 |
4338 | | |
4339 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
4340 | | |
4341 | | > select #1.16/Q:64 |
4342 | | |
4343 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
4344 | | |
4345 | | > select #1.16/Q:71 |
4346 | | |
4347 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
4348 | | |
4349 | | > select #1.16/Q:71 |
4350 | | |
4351 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
4352 | | |
4353 | | > select #1.16/Q:73 |
4354 | | |
4355 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4356 | | |
4357 | | > select #1.16/Q:73 |
4358 | | |
4359 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4360 | | |
4361 | | > select #1.14/O:884-885 |
4362 | | |
4363 | | 45 atoms, 45 bonds, 2 residues, 1 model selected |
4364 | | |
4365 | | > select #1.14/O:884-885 |
4366 | | |
4367 | | 45 atoms, 45 bonds, 2 residues, 1 model selected |
4368 | | |
4369 | | > select #1.14/O:884 |
4370 | | |
4371 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
4372 | | |
4373 | | > select #1.14/O:884 |
4374 | | |
4375 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
4376 | | |
4377 | | > ui tool show Rotamers |
4378 | | |
4379 | | > swapaa interactive sel TYR rotLib Dunbrack |
4380 | | |
4381 | | RacGEF working1g.pdb O #1.14/O TYR 884: phi -63.4, psi -29.0 trans |
4382 | | Changed 180 bond radii |
4383 | | |
4384 | | > swapaa #!1.14/O:884 TYR criteria 2 rotLib Dunbrack retain false |
4385 | | |
4386 | | Using Dunbrack library |
4387 | | RacGEF working1g.pdb O #!1.14/O TYR 884: phi -63.4, psi -29.0 trans |
4388 | | Applying TYR rotamer (chi angles: 72.9 89.3) to RacGEF working1g.pdb O |
4389 | | #!1.14/O TYR 884 |
4390 | | |
4391 | | > select #3/A:23 |
4392 | | |
4393 | | 8 atoms, 7 bonds, 1 residue, 1 model selected |
4394 | | |
4395 | | > select #3/A:1-23 |
4396 | | |
4397 | | 196 atoms, 202 bonds, 23 residues, 1 model selected |
4398 | | |
4399 | | > select #3/A:24 |
4400 | | |
4401 | | 7 atoms, 6 bonds, 1 residue, 1 model selected |
4402 | | |
4403 | | > select #3/A:24-176 |
4404 | | |
4405 | | 1230 atoms, 1252 bonds, 153 residues, 1 model selected |
4406 | | |
4407 | | > delete atoms sel |
4408 | | |
4409 | | > delete bonds sel |
4410 | | |
4411 | | > combine #1/Q,O#3 close true name HH2 |
4412 | | |
4413 | | > ui tool show "Show Sequence Viewer" |
4414 | | |
4415 | | > sequence chain #3/A |
4416 | | |
4417 | | Alignment identifier is 3/A |
4418 | | |
4419 | | > sequence chain #3/O |
4420 | | |
4421 | | Alignment identifier is 3/O |
4422 | | |
4423 | | > sequence chain #3/Q |
4424 | | |
4425 | | Alignment identifier is 3/Q |
4426 | | |
4427 | | > isolde sim start #3/A |
4428 | | |
4429 | | > set selectionWidth 4 |
4430 | | |
4431 | | Done loading forcefield |
4432 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
4433 | | chains... |
4434 | | ISOLDE: Corrected atom nomenclature of 5 residues in model #3 to IUPAC-IUB |
4435 | | standards. |
4436 | | |
4437 | | > isolde set simFidelityMode Medium/Medium |
4438 | | |
4439 | | ISOLDE: setting sim fidelity mode to Medium/Medium |
4440 | | nonbonded_cutoff_distance = 0.900000 |
4441 | | use_gbsa = True |
4442 | | gbsa_cutoff = 1.100000 |
4443 | | Sim termination reason: None |
4444 | | ISOLDE: stopped sim |
4445 | | |
4446 | | > addh |
4447 | | |
4448 | | Summary of feedback from adding hydrogens to multiple structures |
4449 | | --- |
4450 | | warnings | Skipped 4 atom(s) with bad connectivities; see log for details |
4451 | | Skipped 6 atom(s) with bad connectivities; see log for details |
4452 | | notes | Chain-initial residues that are actual N termini: |
4453 | | Chain-initial residues that are not actual N termini: |
4454 | | Chain-final residues that are actual C termini: |
4455 | | Chain-final residues that are not actual C termini: |
4456 | | 1 hydrogen bonds |
4457 | | No usable SEQRES records for RacGEF working1g.pdb R (#1.17) chain R; guessing |
4458 | | termini instead |
4459 | | Chain-initial residues that are actual N termini: RacGEF working1g.pdb R |
4460 | | #1.17/R MET 1 |
4461 | | Chain-initial residues that are not actual N termini: |
4462 | | Chain-final residues that are actual C termini: |
4463 | | Chain-final residues that are not actual C termini: RacGEF working1g.pdb R |
4464 | | #1.17/R GLU 564 |
4465 | | Skipping possible acceptor with bad geometry: RacGEF working1g.pdb R #1.17/R |
4466 | | GLY 280 O |
4467 | | Wrong number of grandchild atoms for phi/psi acceptor RacGEF working1g.pdb R |
4468 | | #1.17/R GLY 280 O |
4469 | | |
4470 | | Skipping possible acceptor with bad geometry: RacGEF working1g.pdb R #1.17/R |
4471 | | GLY 280 OXT |
4472 | | Wrong number of grandchild atoms for phi/psi acceptor RacGEF working1g.pdb R |
4473 | | #1.17/R GLY 280 OXT |
4474 | | |
4475 | | Skipping possible acceptor with bad geometry: RacGEF working1g.pdb R #1.17/R |
4476 | | GLY 280 O |
4477 | | Wrong number of grandchild atoms for phi/psi acceptor RacGEF working1g.pdb R |
4478 | | #1.17/R GLY 280 O |
4479 | | |
4480 | | Skipping possible acceptor with bad geometry: RacGEF working1g.pdb R #1.17/R |
4481 | | GLY 280 OXT |
4482 | | Wrong number of grandchild atoms for phi/psi acceptor RacGEF working1g.pdb R |
4483 | | #1.17/R GLY 280 OXT |
4484 | | |
4485 | | 498 hydrogen bonds |
4486 | | RacGEF working1g.pdb R #1.17/R GLU 564 is not terminus, removing H atom from |
4487 | | 'C' |
4488 | | No usable SEQRES records for SOS1-AF-split.pdb A (#2.1) chain A; guessing |
4489 | | termini instead |
4490 | | Chain-initial residues that are actual N termini: SOS1-AF-split.pdb A #2.1/A |
4491 | | MET 1 |
4492 | | Chain-initial residues that are not actual N termini: |
4493 | | Chain-final residues that are actual C termini: |
4494 | | Chain-final residues that are not actual C termini: SOS1-AF-split.pdb A #2.1/A |
4495 | | PHE 176 |
4496 | | 158 hydrogen bonds |
4497 | | SOS1-AF-split.pdb A #2.1/A PHE 176 is not terminus, removing H atom from 'C' |
4498 | | No usable SEQRES records for SOS1-AF-split.pdb B (#2.2) chain B; guessing |
4499 | | termini instead |
4500 | | Chain-initial residues that are actual N termini: SOS1-AF-split.pdb B #2.2/B |
4501 | | HIS 177 |
4502 | | Chain-initial residues that are not actual N termini: |
4503 | | Chain-final residues that are actual C termini: |
4504 | | Chain-final residues that are not actual C termini: SOS1-AF-split.pdb B #2.2/B |
4505 | | PHE 407 |
4506 | | 209 hydrogen bonds |
4507 | | SOS1-AF-split.pdb B #2.2/B PHE 407 is not terminus, removing H atom from 'C' |
4508 | | No usable SEQRES records for SOS1-AF-split.pdb C (#2.3) chain C; guessing |
4509 | | termini instead |
4510 | | Chain-initial residues that are actual N termini: SOS1-AF-split.pdb C #2.3/C |
4511 | | TYR 408 |
4512 | | Chain-initial residues that are not actual N termini: |
4513 | | Chain-final residues that are actual C termini: |
4514 | | Chain-final residues that are not actual C termini: SOS1-AF-split.pdb C #2.3/C |
4515 | | GLU 564 |
4516 | | 128 hydrogen bonds |
4517 | | SOS1-AF-split.pdb C #2.3/C GLU 564 is not terminus, removing H atom from 'C' |
4518 | | No usable SEQRES records for SOS1-AF-split.pdb D (#2.4) chain D; guessing |
4519 | | termini instead |
4520 | | Chain-initial residues that are actual N termini: SOS1-AF-split.pdb D #2.4/D |
4521 | | GLU 565 |
4522 | | Chain-initial residues that are not actual N termini: |
4523 | | Chain-final residues that are actual C termini: |
4524 | | Chain-final residues that are not actual C termini: SOS1-AF-split.pdb D #2.4/D |
4525 | | GLY 1048 |
4526 | | 467 hydrogen bonds |
4527 | | SOS1-AF-split.pdb D #2.4/D GLY 1048 is not terminus, removing H atom from 'C' |
4528 | | No usable SEQRES records for HH2 (#3.2) chain O; guessing termini instead |
4529 | | No usable SEQRES records for HH2 (#3.2) chain Q; guessing termini instead |
4530 | | No usable SEQRES records for HH2 (#3.2) chain A; guessing termini instead |
4531 | | Chain-initial residues that are actual N termini: HH2 #3.2/Q MET 1, HH2 #3.2/A |
4532 | | MET 1 |
4533 | | Chain-initial residues that are not actual N termini: HH2 #3.2/O GLU 565 |
4534 | | Chain-final residues that are actual C termini: HH2 #3.2/O PRO 1047, HH2 |
4535 | | #3.2/Q HIS 166 |
4536 | | Chain-final residues that are not actual C termini: HH2 #3.2/A LEU 23 |
4537 | | Skipping possible acceptor with bad geometry: HH2 #3.2/O GLU 565 OXT |
4538 | | Wrong number of grandchild atoms for phi/psi acceptor HH2 #3.2/O GLU 565 OXT |
4539 | | |
4540 | | Skipping possible acceptor with bad geometry: HH2 #3.2/O GLU 565 O |
4541 | | Wrong number of grandchild atoms for phi/psi acceptor HH2 #3.2/O GLU 565 O |
4542 | | |
4543 | | Skipping possible acceptor with bad geometry: HH2 #3.2/O GLU 565 OXT |
4544 | | Wrong number of grandchild atoms for phi/psi acceptor HH2 #3.2/O GLU 565 OXT |
4545 | | |
4546 | | Skipping possible acceptor with bad geometry: HH2 #3.2/O GLU 565 O |
4547 | | Wrong number of grandchild atoms for phi/psi acceptor HH2 #3.2/O GLU 565 O |
4548 | | |
4549 | | Skipping possible acceptor with bad geometry: HH2 #3.2/O GLU 565 OXT |
4550 | | Wrong number of grandchild atoms for phi/psi acceptor HH2 #3.2/O GLU 565 OXT |
4551 | | |
4552 | | 1 messages similar to the above omitted |
4553 | | 684 hydrogen bonds |
4554 | | HH2 #3.2/A LEU 23 is not terminus, removing H atom from 'C' |
4555 | | 8792 hydrogens added |
4556 | | |
4557 | | |
4558 | | > isolde sim start #3/A |
4559 | | |
4560 | | > set selectionWidth 4 |
4561 | | |
4562 | | Done loading forcefield |
4563 | | |
4564 | | > isolde set simFidelityMode Medium/Medium |
4565 | | |
4566 | | ISOLDE: setting sim fidelity mode to Medium/Medium |
4567 | | nonbonded_cutoff_distance = 0.900000 |
4568 | | use_gbsa = True |
4569 | | gbsa_cutoff = 1.100000 |
4570 | | ISOLDE: started sim |
4571 | | |
4572 | | > isolde sim stop discardTo start |
4573 | | |
4574 | | Sim termination reason: None |
4575 | | reverting to start |
4576 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
4577 | | chains... |
4578 | | ISOLDE: stopped sim |
4579 | | |
4580 | | > isolde sim start #3/A,O,Q |
4581 | | |
4582 | | ISOLDE: started sim |
4583 | | |
4584 | | > hide sel atoms |
4585 | | |
4586 | | > show sel cartoons |
4587 | | |
4588 | | > select #3.2/A |
4589 | | |
4590 | | 383 atoms, 389 bonds, 23 residues, 1 model selected |
4591 | | |
4592 | | > show sel atoms |
4593 | | |
4594 | | > ui tool show "Show Sequence Viewer" |
4595 | | |
4596 | | > sequence chain #3.2/A |
4597 | | |
4598 | | Alignment identifier is 3.2/A |
4599 | | |
4600 | | > show sel atoms |
4601 | | |
4602 | | > select #3.2/O |
4603 | | |
4604 | | 8016 atoms, 8115 bonds, 483 residues, 1 model selected |
4605 | | |
4606 | | > style sel sphere |
4607 | | |
4608 | | Changed 8016 atom styles |
4609 | | |
4610 | | > select #3.2/Q |
4611 | | |
4612 | | 2664 atoms, 2684 bonds, 4 pseudobonds, 168 residues, 2 models selected |
4613 | | |
4614 | | > style sel sphere |
4615 | | |
4616 | | Changed 2664 atom styles |
4617 | | |
4618 | | > select #3.2/A:19 |
4619 | | |
4620 | | 24 atoms, 25 bonds, 1 residue, 1 model selected |
4621 | | |
4622 | | > select #3.2/A:19 |
4623 | | |
4624 | | 24 atoms, 25 bonds, 1 residue, 1 model selected |
4625 | | |
4626 | | > select #3.2/A:14-15 |
4627 | | |
4628 | | 29 atoms, 28 bonds, 2 residues, 1 model selected |
4629 | | |
4630 | | > select #3.2/A:1-15 |
4631 | | |
4632 | | 244 atoms, 247 bonds, 15 residues, 1 model selected |
4633 | | |
4634 | | > ui mousemode right "isolde tug selection" |
4635 | | |
4636 | | > select #3.2/A:20 |
4637 | | |
4638 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4639 | | |
4640 | | > select #3.2/A:20 |
4641 | | |
4642 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4643 | | |
4644 | | > select #3.2/A:18 |
4645 | | |
4646 | | 22 atoms, 21 bonds, 1 residue, 1 model selected |
4647 | | |
4648 | | > select #3.2/A:18 |
4649 | | |
4650 | | 22 atoms, 21 bonds, 1 residue, 1 model selected |
4651 | | |
4652 | | > select #3.2/A:1 |
4653 | | |
4654 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4655 | | |
4656 | | > select #3.2/A:1 |
4657 | | |
4658 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4659 | | |
4660 | | > select #3.2/A:8 |
4661 | | |
4662 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
4663 | | |
4664 | | > select #3.2/A:8 |
4665 | | |
4666 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
4667 | | |
4668 | | > color N cornflowerblue atoms |
4669 | | |
4670 | | > color O hotpink atoms |
4671 | | |
4672 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
4673 | | |
4674 | | > color :asp,glu & sidechain & O red atoms |
4675 | | |
4676 | | > color S yellow atoms |
4677 | | |
4678 | | > color P purple atoms |
4679 | | |
4680 | | > select #3.2/O:799 |
4681 | | |
4682 | | 16 atoms, 15 bonds, 1 residue, 1 model selected |
4683 | | |
4684 | | > select #3.2/O:668-799 |
4685 | | |
4686 | | 2231 atoms, 2260 bonds, 132 residues, 1 model selected |
4687 | | |
4688 | | > select #3.2/A:1-2 |
4689 | | |
4690 | | 36 atoms, 35 bonds, 2 residues, 1 model selected |
4691 | | |
4692 | | > select #3.2/A:1-2 |
4693 | | |
4694 | | 36 atoms, 35 bonds, 2 residues, 1 model selected |
4695 | | |
4696 | | > select #3.2/A:23 |
4697 | | |
4698 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4699 | | |
4700 | | > select #3.2/A:21-23 |
4701 | | |
4702 | | 45 atoms, 44 bonds, 3 residues, 1 model selected |
4703 | | |
4704 | | > select #3.2/A:19 |
4705 | | |
4706 | | 24 atoms, 25 bonds, 1 residue, 1 model selected |
4707 | | |
4708 | | > select #3.2/A:19 |
4709 | | |
4710 | | 24 atoms, 25 bonds, 1 residue, 1 model selected |
4711 | | |
4712 | | > select #3.2/A:20 |
4713 | | |
4714 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4715 | | |
4716 | | > select #3.2/A:20 |
4717 | | |
4718 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4719 | | |
4720 | | > select #3.2/A:18 |
4721 | | |
4722 | | 22 atoms, 21 bonds, 1 residue, 1 model selected |
4723 | | |
4724 | | > select #3.2/A:18 |
4725 | | |
4726 | | 22 atoms, 21 bonds, 1 residue, 1 model selected |
4727 | | |
4728 | | > select #3.2/A:19 |
4729 | | |
4730 | | 24 atoms, 25 bonds, 1 residue, 1 model selected |
4731 | | |
4732 | | > style sel sphere |
4733 | | |
4734 | | Changed 24 atom styles |
4735 | | |
4736 | | > ui mousemode right "isolde tug atom" |
4737 | | |
4738 | | > select #3.2/A:20 |
4739 | | |
4740 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4741 | | |
4742 | | > select #3.2/A:19-20 |
4743 | | |
4744 | | 48 atoms, 49 bonds, 2 residues, 1 model selected |
4745 | | |
4746 | | > select #3.2/A:18 |
4747 | | |
4748 | | 22 atoms, 21 bonds, 1 residue, 1 model selected |
4749 | | |
4750 | | > select #3.2/A:18 |
4751 | | |
4752 | | 22 atoms, 21 bonds, 1 residue, 1 model selected |
4753 | | |
4754 | | > select #3.2/Q:40 |
4755 | | |
4756 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
4757 | | |
4758 | | > select #3.2/Q:40-46 |
4759 | | |
4760 | | 135 atoms, 135 bonds, 7 residues, 1 model selected |
4761 | | |
4762 | | > style sel stick |
4763 | | |
4764 | | Changed 135 atom styles |
4765 | | |
4766 | | > style sel sphere |
4767 | | |
4768 | | Changed 135 atom styles |
4769 | | |
4770 | | > select #3.2/A:1 |
4771 | | |
4772 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4773 | | |
4774 | | > select #3.2/A:1 |
4775 | | |
4776 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4777 | | |
4778 | | > style sel sphere |
4779 | | |
4780 | | Changed 19 atom styles |
4781 | | |
4782 | | > style sel sphere |
4783 | | |
4784 | | Changed 19 atom styles |
4785 | | |
4786 | | > style sel sphere |
4787 | | |
4788 | | Changed 19 atom styles |
4789 | | |
4790 | | > ui mousemode right "isolde tug selection" |
4791 | | |
4792 | | > select #3.2/A:19-20 |
4793 | | |
4794 | | 48 atoms, 49 bonds, 2 residues, 1 model selected |
4795 | | |
4796 | | > select #3.2/A:19-20 |
4797 | | |
4798 | | 48 atoms, 49 bonds, 2 residues, 1 model selected |
4799 | | |
4800 | | > ui mousemode right "isolde tug atom" |
4801 | | |
4802 | | > select #3.2/A:20 |
4803 | | |
4804 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4805 | | |
4806 | | > select #3.2/A:20 |
4807 | | |
4808 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4809 | | |
4810 | | > select #3.2/A:20 |
4811 | | |
4812 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4813 | | |
4814 | | > select #3.2/A:20 |
4815 | | |
4816 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
4817 | | |
4818 | | > select #3.2/A:18-20 |
4819 | | |
4820 | | 70 atoms, 71 bonds, 3 residues, 1 model selected |
4821 | | |
4822 | | > style sel sphere |
4823 | | |
4824 | | Changed 70 atom styles |
4825 | | |
4826 | | Tugging of non-polar hydrogens is not enabled. Applying tug to the nearest |
4827 | | bonded heavy atom. |
4828 | | |
4829 | | > select #3.2/A:22-23 |
4830 | | |
4831 | | 38 atoms, 37 bonds, 2 residues, 1 model selected |
4832 | | |
4833 | | > select #3.2/A:21-23 |
4834 | | |
4835 | | 45 atoms, 44 bonds, 3 residues, 1 model selected |
4836 | | |
4837 | | > style sel sphere |
4838 | | |
4839 | | Changed 45 atom styles |
4840 | | |
4841 | | > select #3.2/A:1 |
4842 | | |
4843 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4844 | | |
4845 | | > select #3.2/A:1 |
4846 | | |
4847 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4848 | | |
4849 | | > style sel stick |
4850 | | |
4851 | | Changed 19 atom styles |
4852 | | |
4853 | | > style sel stick |
4854 | | |
4855 | | Changed 17 atom styles |
4856 | | |
4857 | | > style sel stick |
4858 | | |
4859 | | Changed 22 atom styles |
4860 | | |
4861 | | > style sel stick |
4862 | | |
4863 | | Changed 14 atom styles |
4864 | | |
4865 | | > style sel stick |
4866 | | |
4867 | | Changed 15 atom styles |
4868 | | |
4869 | | > isolde sim stop |
4870 | | |
4871 | | Sim termination reason: None |
4872 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
4873 | | chains... |
4874 | | ISOLDE: Corrected atom nomenclature of 21 residues in model #3.2 to IUPAC-IUB |
4875 | | standards. |
4876 | | ISOLDE: stopped sim |
4877 | | |
4878 | | > save "/Users/tmckeithan/Desktop/Cell biology and also early |
4879 | | > evolution/Chimera models/Working models/temp.pdb" |
4880 | | |
4881 | | > close session |
4882 | | |
4883 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
4884 | | > evolution/Chimera models/Working models/temp.pdb" format pdb |
4885 | | |
4886 | | Chain information for temp.pdb |
4887 | | --- |
4888 | | Chain | Description |
4889 | | 1.3/A | No description available |
4890 | | 1.7/A | No description available |
4891 | | 1.4/B | No description available |
4892 | | 1.5/C | No description available |
4893 | | 1.6/D | No description available |
4894 | | 1.7/O | No description available |
4895 | | 1.7/Q | No description available |
4896 | | 1.2/R | No description available |
4897 | | |
4898 | | |
4899 | | > select add #1.1 |
4900 | | |
4901 | | 36 atoms, 36 bonds, 1 residue, 1 model selected |
4902 | | |
4903 | | > delete atoms sel |
4904 | | |
4905 | | > delete bonds sel |
4906 | | |
4907 | | > select add #1.2 |
4908 | | |
4909 | | 9136 atoms, 9223 bonds, 564 residues, 1 model selected |
4910 | | |
4911 | | > hide #1.3 models |
4912 | | |
4913 | | > show #1.3 models |
4914 | | |
4915 | | > ui tool show "Show Sequence Viewer" |
4916 | | |
4917 | | > hide #1.2 models |
4918 | | |
4919 | | > hide #1.4 models |
4920 | | |
4921 | | > hide #1.5 models |
4922 | | |
4923 | | > hide #1.3 models |
4924 | | |
4925 | | > hide #1.6 models |
4926 | | |
4927 | | > select add #1.3 |
4928 | | |
4929 | | 12024 atoms, 12140 bonds, 740 residues, 2 models selected |
4930 | | |
4931 | | > select subtract #1.3 |
4932 | | |
4933 | | 9136 atoms, 9223 bonds, 564 residues, 1 model selected |
4934 | | |
4935 | | > select #1.3/A#1.7/A |
4936 | | |
4937 | | 3271 atoms, 3306 bonds, 199 residues, 2 models selected |
4938 | | |
4939 | | > ui tool show "Show Sequence Viewer" |
4940 | | |
4941 | | > sequence chain #1.7/A |
4942 | | |
4943 | | Alignment identifier is 1.7/A |
4944 | | |
4945 | | > show sel & #!1.7 atoms |
4946 | | |
4947 | | > select #1.7/A:6 |
4948 | | |
4949 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
4950 | | |
4951 | | > select #1.7/A:1-6 |
4952 | | |
4953 | | 99 atoms, 98 bonds, 6 residues, 1 model selected |
4954 | | |
4955 | | > select #1.7/A:7 |
4956 | | |
4957 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
4958 | | |
4959 | | > select #1.7/A:7 |
4960 | | |
4961 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
4962 | | |
4963 | | > select add #1.7 |
4964 | | |
4965 | | 11063 atoms, 11188 bonds, 4 pseudobonds, 674 residues, 2 models selected |
4966 | | |
4967 | | > isolde sim start #1.7 |
4968 | | |
4969 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
4970 | | chains... |
4971 | | Chain information for temp.pdb |
4972 | | --- |
4973 | | Chain | Description |
4974 | | 2.2/A | No description available |
4975 | | 2.2/O | No description available |
4976 | | 2.2/Q | No description available |
4977 | | |
4978 | | ISOLDE: started sim |
4979 | | |
4980 | | > isolde sim pause |
4981 | | |
4982 | | > select #2.2/O |
4983 | | |
4984 | | 8016 atoms, 8115 bonds, 483 residues, 1 model selected |
4985 | | |
4986 | | > style sel sphere |
4987 | | |
4988 | | Changed 8016 atom styles |
4989 | | |
4990 | | > select #2.2/Q |
4991 | | |
4992 | | 2664 atoms, 2684 bonds, 4 pseudobonds, 168 residues, 2 models selected |
4993 | | |
4994 | | > show sel cartoons |
4995 | | |
4996 | | > hide sel atoms |
4997 | | |
4998 | | > select #2.2/A:7 |
4999 | | |
5000 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
5001 | | |
5002 | | > select #2.2/A:7 |
5003 | | |
5004 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
5005 | | |
5006 | | > select #2.2/A:1 |
5007 | | |
5008 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5009 | | |
5010 | | > select #2.2/A:1 |
5011 | | |
5012 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5013 | | |
5014 | | > ui mousemode right "isolde tug selection" |
5015 | | |
5016 | | > isolde sim resume |
5017 | | |
5018 | | > isolde sim stop |
5019 | | |
5020 | | Sim termination reason: None |
5021 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
5022 | | chains... |
5023 | | ISOLDE: Corrected atom nomenclature of 17 residues in model #2.2 to IUPAC-IUB |
5024 | | standards. |
5025 | | ISOLDE: stopped sim |
5026 | | |
5027 | | > close session |
5028 | | |
5029 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
5030 | | > evolution/Chimera models/Working models/temp.pdb" format pdb |
5031 | | |
5032 | | Chain information for temp.pdb |
5033 | | --- |
5034 | | Chain | Description |
5035 | | 1.3/A | No description available |
5036 | | 1.7/A | No description available |
5037 | | 1.4/B | No description available |
5038 | | 1.5/C | No description available |
5039 | | 1.6/D | No description available |
5040 | | 1.7/O | No description available |
5041 | | 1.7/Q | No description available |
5042 | | 1.2/R | No description available |
5043 | | |
5044 | | |
5045 | | > hide #1.1-6 target m |
5046 | | |
5047 | | > select #1.3/A |
5048 | | |
5049 | | 2888 atoms, 2917 bonds, 176 residues, 1 model selected |
5050 | | |
5051 | | > show #1.3 models |
5052 | | |
5053 | | > select subtract #1.3 |
5054 | | |
5055 | | Nothing selected |
5056 | | |
5057 | | > hide #1.3 models |
5058 | | |
5059 | | > select add #1.7 |
5060 | | |
5061 | | 11063 atoms, 11188 bonds, 4 pseudobonds, 674 residues, 2 models selected |
5062 | | |
5063 | | > show sel atoms |
5064 | | |
5065 | | > style sel sphere |
5066 | | |
5067 | | Changed 11063 atom styles |
5068 | | |
5069 | | > color N cornflowerblue atoms |
5070 | | |
5071 | | > color O hotpink atoms |
5072 | | |
5073 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
5074 | | |
5075 | | > color :asp,glu & sidechain & O red atoms |
5076 | | |
5077 | | > color S yellow atoms |
5078 | | |
5079 | | > color P purple atoms |
5080 | | |
5081 | | > hide H atoms |
5082 | | |
5083 | | > select #1.7/A |
5084 | | |
5085 | | 383 atoms, 389 bonds, 23 residues, 1 model selected |
5086 | | |
5087 | | > ui tool show "Show Sequence Viewer" |
5088 | | |
5089 | | > sequence chain #1.7/A |
5090 | | |
5091 | | Alignment identifier is 1.7/A |
5092 | | |
5093 | | > select #1.7/A:13 |
5094 | | |
5095 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5096 | | |
5097 | | > select #1.7/A:13 |
5098 | | |
5099 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5100 | | |
5101 | | > select #1.7/Q |
5102 | | |
5103 | | 2664 atoms, 2684 bonds, 4 pseudobonds, 168 residues, 2 models selected |
5104 | | |
5105 | | > select intersect C |
5106 | | |
5107 | | 834 atoms, 660 bonds, 167 residues, 1 model selected |
5108 | | |
5109 | | > ui tool show "Color Actions" |
5110 | | |
5111 | | > color sel orange target apf |
5112 | | |
5113 | | > select #1.7/A:17 |
5114 | | |
5115 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
5116 | | |
5117 | | > select #1.7/A:1-17 |
5118 | | |
5119 | | 268 atoms, 272 bonds, 17 residues, 1 model selected |
5120 | | |
5121 | | > select #1.7/A:1-17 |
5122 | | |
5123 | | 268 atoms, 272 bonds, 17 residues, 1 model selected |
5124 | | |
5125 | | > style sel stick |
5126 | | |
5127 | | Changed 268 atom styles |
5128 | | |
5129 | | > select #1.7/A:14 |
5130 | | |
5131 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5132 | | |
5133 | | > select #1.7/A:14 |
5134 | | |
5135 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5136 | | |
5137 | | > isolde sim start #1.7 |
5138 | | |
5139 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
5140 | | chains... |
5141 | | Chain information for temp.pdb |
5142 | | --- |
5143 | | Chain | Description |
5144 | | 2.2/A | No description available |
5145 | | 2.2/O | No description available |
5146 | | 2.2/Q | No description available |
5147 | | |
5148 | | ISOLDE: started sim |
5149 | | |
5150 | | > isolde sim pause |
5151 | | |
5152 | | > select intersect #2.2/O |
5153 | | |
5154 | | 8016 atoms, 8115 bonds, 483 residues, 1 model selected |
5155 | | |
5156 | | > style sel sphere |
5157 | | |
5158 | | Changed 8016 atom styles |
5159 | | |
5160 | | > style sel sphere |
5161 | | |
5162 | | Changed 8016 atom styles |
5163 | | |
5164 | | > style sel sphere |
5165 | | |
5166 | | Changed 8016 atom styles |
5167 | | |
5168 | | > select intersect #2.2/Q |
5169 | | |
5170 | | Nothing selected |
5171 | | |
5172 | | > select #2.2/Q |
5173 | | |
5174 | | 2664 atoms, 2684 bonds, 4 pseudobonds, 168 residues, 2 models selected |
5175 | | |
5176 | | > style sel sphere |
5177 | | |
5178 | | Changed 2664 atom styles |
5179 | | |
5180 | | > color N cornflowerblue atoms |
5181 | | |
5182 | | > color O hotpink atoms |
5183 | | |
5184 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
5185 | | |
5186 | | > color :asp,glu & sidechain & O red atoms |
5187 | | |
5188 | | > color S yellow atoms |
5189 | | |
5190 | | > color P purple atoms |
5191 | | |
5192 | | > hide H atoms |
5193 | | |
5194 | | > ui tool show "Show Sequence Viewer" |
5195 | | |
5196 | | > sequence chain #2.2/A |
5197 | | |
5198 | | Alignment identifier is 2.2/A |
5199 | | |
5200 | | > sequence chain #2.2/O |
5201 | | |
5202 | | Alignment identifier is 2.2/O |
5203 | | |
5204 | | > sequence chain #2.2/Q |
5205 | | |
5206 | | Alignment identifier is 2.2/Q |
5207 | | |
5208 | | > select #2.2/Q:166 |
5209 | | |
5210 | | 18 atoms, 18 bonds, 1 residue, 1 model selected |
5211 | | |
5212 | | > select #2.2/Q:1-166 |
5213 | | |
5214 | | 2619 atoms, 2638 bonds, 166 residues, 1 model selected |
5215 | | |
5216 | | > select clear |
5217 | | |
5218 | | > select #2.2/Q:1 |
5219 | | |
5220 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5221 | | |
5222 | | > select #2.2/Q:1 |
5223 | | |
5224 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5225 | | |
5226 | | > select #2.2/Q:46 |
5227 | | |
5228 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5229 | | |
5230 | | > select #2.2/Q:40-46 |
5231 | | |
5232 | | 135 atoms, 135 bonds, 7 residues, 1 model selected |
5233 | | |
5234 | | > style sel stick |
5235 | | |
5236 | | Changed 135 atom styles |
5237 | | |
5238 | | > select clear |
5239 | | |
5240 | | > hide #!2.2 models |
5241 | | |
5242 | | > show #!2.2 models |
5243 | | |
5244 | | > select #2.2/A:15 |
5245 | | |
5246 | | 14 atoms, 13 bonds, 1 residue, 1 model selected |
5247 | | |
5248 | | > select #2.2/A:15 |
5249 | | |
5250 | | 14 atoms, 13 bonds, 1 residue, 1 model selected |
5251 | | |
5252 | | > style sel sphere |
5253 | | |
5254 | | Changed 14 atom styles |
5255 | | |
5256 | | > style sel sphere |
5257 | | |
5258 | | Changed 14 atom styles |
5259 | | |
5260 | | > select #2.2/A:19-20 |
5261 | | |
5262 | | 48 atoms, 49 bonds, 2 residues, 1 model selected |
5263 | | |
5264 | | > select #2.2/A:18-20 |
5265 | | |
5266 | | 70 atoms, 71 bonds, 3 residues, 1 model selected |
5267 | | |
5268 | | > style sel sphere |
5269 | | |
5270 | | Changed 70 atom styles |
5271 | | |
5272 | | > select #2.2/A:15 |
5273 | | |
5274 | | 14 atoms, 13 bonds, 1 residue, 1 model selected |
5275 | | |
5276 | | > select #2.2/A:15 |
5277 | | |
5278 | | 14 atoms, 13 bonds, 1 residue, 1 model selected |
5279 | | |
5280 | | > select #2.2/A:11 |
5281 | | |
5282 | | 20 atoms, 20 bonds, 1 residue, 1 model selected |
5283 | | |
5284 | | > select #2.2/A:11 |
5285 | | |
5286 | | 20 atoms, 20 bonds, 1 residue, 1 model selected |
5287 | | |
5288 | | > ui mousemode right "isolde tug selection" |
5289 | | |
5290 | | > isolde sim resume |
5291 | | |
5292 | | > select #2.2/A:8 |
5293 | | |
5294 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
5295 | | |
5296 | | > select #2.2/A:8 |
5297 | | |
5298 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
5299 | | |
5300 | | > select #2.2/A:1-2 |
5301 | | |
5302 | | 36 atoms, 35 bonds, 2 residues, 1 model selected |
5303 | | |
5304 | | > select #2.2/A:1-2 |
5305 | | |
5306 | | 36 atoms, 35 bonds, 2 residues, 1 model selected |
5307 | | |
5308 | | > isolde sim stop discardTo start |
5309 | | |
5310 | | Sim termination reason: None |
5311 | | reverting to start |
5312 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
5313 | | chains... |
5314 | | ISOLDE: stopped sim |
5315 | | |
5316 | | > isolde sim start #1.7 |
5317 | | |
5318 | | No atoms selected! |
5319 | | |
5320 | | > isolde sim start #2 |
5321 | | |
5322 | | ISOLDE: started sim |
5323 | | |
5324 | | > show sel atoms |
5325 | | |
5326 | | > select #2.2/O |
5327 | | |
5328 | | 8016 atoms, 8115 bonds, 483 residues, 1 model selected |
5329 | | |
5330 | | > style sel sphere |
5331 | | |
5332 | | Changed 8016 atom styles |
5333 | | |
5334 | | > select #2.2/Q |
5335 | | |
5336 | | 2664 atoms, 2684 bonds, 4 pseudobonds, 168 residues, 2 models selected |
5337 | | |
5338 | | > style sel sphere |
5339 | | |
5340 | | Changed 2664 atom styles |
5341 | | |
5342 | | > select clear |
5343 | | |
5344 | | > select #2.2/Q:46 |
5345 | | |
5346 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5347 | | |
5348 | | > select #2.2/Q:40-46 |
5349 | | |
5350 | | 135 atoms, 135 bonds, 7 residues, 1 model selected |
5351 | | |
5352 | | > style sel stick |
5353 | | |
5354 | | Changed 135 atom styles |
5355 | | |
5356 | | > select #2.2/A:18 |
5357 | | |
5358 | | 22 atoms, 21 bonds, 1 residue, 1 model selected |
5359 | | |
5360 | | > select #2.2/A:18-23 |
5361 | | |
5362 | | 115 atoms, 116 bonds, 6 residues, 1 model selected |
5363 | | |
5364 | | > style sel sphere |
5365 | | |
5366 | | Changed 115 atom styles |
5367 | | |
5368 | | > select #2.2/A:1 |
5369 | | |
5370 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5371 | | |
5372 | | > select #2.2/A:1 |
5373 | | |
5374 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5375 | | |
5376 | | > ui mousemode right "isolde tug selection" |
5377 | | |
5378 | | > select #2.2/A:11 |
5379 | | |
5380 | | 20 atoms, 20 bonds, 1 residue, 1 model selected |
5381 | | |
5382 | | > select #2.2/A:1-11 |
5383 | | |
5384 | | 189 atoms, 192 bonds, 11 residues, 1 model selected |
5385 | | |
5386 | | > roll y -90 1 |
5387 | | |
5388 | | > select #2.2/A:1 |
5389 | | |
5390 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5391 | | |
5392 | | > select #2.2/A:1 |
5393 | | |
5394 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5395 | | |
5396 | | > select #2.2/A:5 |
5397 | | |
5398 | | 17 atoms, 16 bonds, 1 residue, 1 model selected |
5399 | | |
5400 | | > select #2.2/A:1-5 |
5401 | | |
5402 | | 80 atoms, 79 bonds, 5 residues, 1 model selected |
5403 | | |
5404 | | > select #2.2/A:8 |
5405 | | |
5406 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
5407 | | |
5408 | | > select #2.2/A:8 |
5409 | | |
5410 | | 21 atoms, 21 bonds, 1 residue, 1 model selected |
5411 | | |
5412 | | > select #2.2/A:1 |
5413 | | |
5414 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5415 | | |
5416 | | > select #2.2/A:1 |
5417 | | |
5418 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5419 | | |
5420 | | > select #2.2/A:5 |
5421 | | |
5422 | | 17 atoms, 16 bonds, 1 residue, 1 model selected |
5423 | | |
5424 | | > select #2.2/A:1-5 |
5425 | | |
5426 | | 80 atoms, 79 bonds, 5 residues, 1 model selected |
5427 | | |
5428 | | > select #2.2/A:1-2 |
5429 | | |
5430 | | 36 atoms, 35 bonds, 2 residues, 1 model selected |
5431 | | |
5432 | | > select #2.2/A:1-2 |
5433 | | |
5434 | | 36 atoms, 35 bonds, 2 residues, 1 model selected |
5435 | | |
5436 | | > ui mousemode right "isolde tug atom" |
5437 | | |
5438 | | > select #2.2/A:20 |
5439 | | |
5440 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
5441 | | |
5442 | | > select #2.2/A:18-20 |
5443 | | |
5444 | | 70 atoms, 71 bonds, 3 residues, 1 model selected |
5445 | | |
5446 | | > style sel stick |
5447 | | |
5448 | | Changed 70 atom styles |
5449 | | |
5450 | | > style sel sphere |
5451 | | |
5452 | | Changed 70 atom styles |
5453 | | |
5454 | | > color N cornflowerblue atoms |
5455 | | |
5456 | | > color O hotpink atoms |
5457 | | |
5458 | | > color :arg,hic,his,lys & sidechain & N blue atoms |
5459 | | |
5460 | | > color :asp,glu & sidechain & O red atoms |
5461 | | |
5462 | | > color S yellow atoms |
5463 | | |
5464 | | > color P purple atoms |
5465 | | |
5466 | | > hide H atoms |
5467 | | |
5468 | | > select #2.2/Q:113 |
5469 | | |
5470 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5471 | | |
5472 | | > select #2.2/Q:62-113 |
5473 | | |
5474 | | 846 atoms, 853 bonds, 52 residues, 1 model selected |
5475 | | |
5476 | | > select clear |
5477 | | |
5478 | | > select #2.2/A |
5479 | | |
5480 | | 383 atoms, 389 bonds, 23 residues, 1 model selected |
5481 | | |
5482 | | > show sel atoms |
5483 | | |
5484 | | > select #2.2/A:20 |
5485 | | |
5486 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
5487 | | |
5488 | | > select #2.2/A:20 |
5489 | | |
5490 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
5491 | | |
5492 | | > select #2.2/A:9 |
5493 | | |
5494 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5495 | | |
5496 | | > select #2.2/A:9 |
5497 | | |
5498 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5499 | | |
5500 | | > select #2.2/O |
5501 | | |
5502 | | 8016 atoms, 8115 bonds, 483 residues, 1 model selected |
5503 | | |
5504 | | > style sel sphere |
5505 | | |
5506 | | Changed 8016 atom styles |
5507 | | |
5508 | | > style sel sphere |
5509 | | |
5510 | | Changed 8016 atom styles |
5511 | | |
5512 | | > select #2.2/A:9 |
5513 | | |
5514 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5515 | | |
5516 | | > select #2.2/A:9 |
5517 | | |
5518 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5519 | | |
5520 | | > style sel sphere |
5521 | | |
5522 | | Changed 15 atom styles |
5523 | | |
5524 | | > select #2.2/Q:49 |
5525 | | |
5526 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5527 | | |
5528 | | > select #2.2/Q:35-49 |
5529 | | |
5530 | | 240 atoms, 240 bonds, 15 residues, 1 model selected |
5531 | | |
5532 | | > select #2.2/A:15-16 |
5533 | | |
5534 | | 24 atoms, 23 bonds, 2 residues, 1 model selected |
5535 | | |
5536 | | > select #2.2/A:1-16 |
5537 | | |
5538 | | 254 atoms, 257 bonds, 16 residues, 1 model selected |
5539 | | |
5540 | | > select intersect backbone |
5541 | | |
5542 | | 97 atoms, 96 bonds, 16 residues, 1 model selected |
5543 | | |
5544 | | > style sel sphere |
5545 | | |
5546 | | Changed 97 atom styles |
5547 | | |
5548 | | > select #2.2/Q:38 |
5549 | | |
5550 | | 12 atoms, 11 bonds, 1 residue, 1 model selected |
5551 | | |
5552 | | > select #2.2/Q:38-40 |
5553 | | |
5554 | | 44 atoms, 44 bonds, 3 residues, 1 model selected |
5555 | | |
5556 | | > select #2.2/Q:46 |
5557 | | |
5558 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5559 | | |
5560 | | > select #2.2/Q:39-46 |
5561 | | |
5562 | | 146 atoms, 146 bonds, 8 residues, 1 model selected |
5563 | | |
5564 | | > style sel sphere |
5565 | | |
5566 | | Changed 146 atom styles |
5567 | | |
5568 | | > style sel stick |
5569 | | |
5570 | | Changed 146 atom styles |
5571 | | |
5572 | | > select intersect backbone |
5573 | | |
5574 | | 48 atoms, 47 bonds, 8 residues, 1 model selected |
5575 | | |
5576 | | > style sel sphere |
5577 | | |
5578 | | Changed 48 atom styles |
5579 | | |
5580 | | > select #2.2/Q:48-49 |
5581 | | |
5582 | | 22 atoms, 21 bonds, 2 residues, 1 model selected |
5583 | | |
5584 | | > select #2.2/Q:49-56 |
5585 | | |
5586 | | 128 atoms, 127 bonds, 8 residues, 1 model selected |
5587 | | |
5588 | | > select #2.2/Q:39 |
5589 | | |
5590 | | 11 atoms, 10 bonds, 1 residue, 1 model selected |
5591 | | |
5592 | | > select #2.2/Q:39-56 |
5593 | | |
5594 | | 293 atoms, 293 bonds, 18 residues, 1 model selected |
5595 | | |
5596 | | > select intersect sideonly |
5597 | | |
5598 | | 184 atoms, 168 bonds, 17 residues, 1 model selected |
5599 | | |
5600 | | > style sel stick |
5601 | | |
5602 | | Changed 184 atom styles |
5603 | | |
5604 | | > isolde sim stop |
5605 | | |
5606 | | Sim termination reason: None |
5607 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
5608 | | chains... |
5609 | | ISOLDE: Corrected atom nomenclature of 10 residues in model #2.2 to IUPAC-IUB |
5610 | | standards. |
5611 | | ISOLDE: stopped sim |
5612 | | |
5613 | | > select #2.2/A:23 |
5614 | | |
5615 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
5616 | | |
5617 | | > select #2.2/A:18-23 |
5618 | | |
5619 | | 115 atoms, 116 bonds, 6 residues, 1 model selected |
5620 | | |
5621 | | > show sel atoms |
5622 | | |
5623 | | > style sel sphere |
5624 | | |
5625 | | Changed 115 atom styles |
5626 | | |
5627 | | > save "/Users/tmckeithan/Desktop/Cell biology and also early |
5628 | | > evolution/Chimera models/Working models/temp.pdb" |
5629 | | |
5630 | | > save "/Users/tmckeithan/Desktop/Cell biology and also early |
5631 | | > evolution/Chimera models/Working models/temp.cxs" |
5632 | | |
5633 | | > close session |
5634 | | |
5635 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
5636 | | > evolution/Chimera models/Working models/temp.pdb" format pdb |
5637 | | |
5638 | | Chain information for temp.pdb |
5639 | | --- |
5640 | | Chain | Description |
5641 | | 1.3/A | No description available |
5642 | | 1.7/A | No description available |
5643 | | 1.4/B | No description available |
5644 | | 1.5/C | No description available |
5645 | | 1.6/D | No description available |
5646 | | 1.7/O | No description available |
5647 | | 1.7/Q | No description available |
5648 | | 1.2/R | No description available |
5649 | | |
5650 | | |
5651 | | > hide #!1 models |
5652 | | |
5653 | | > show #!1 models |
5654 | | |
5655 | | > hide #1.1 models |
5656 | | |
5657 | | > show #1.1 models |
5658 | | |
5659 | | > hide #1.1 models |
5660 | | |
5661 | | > hide #1.2 models |
5662 | | |
5663 | | > hide #1.4 models |
5664 | | |
5665 | | > hide #1.5 models |
5666 | | |
5667 | | > hide #1.6 models |
5668 | | |
5669 | | > hide #1.3 models |
5670 | | |
5671 | | > show #1.3 models |
5672 | | |
5673 | | > show sel atoms |
5674 | | |
5675 | | > ui tool show "Show Sequence Viewer" |
5676 | | |
5677 | | > hide #1.3 models |
5678 | | |
5679 | | > ui tool show "Show Sequence Viewer" |
5680 | | |
5681 | | > sequence chain #1.7/A |
5682 | | |
5683 | | Alignment identifier is 1.7/A |
5684 | | |
5685 | | > sequence chain #1.7/O |
5686 | | |
5687 | | Alignment identifier is 1.7/O |
5688 | | |
5689 | | > sequence chain #1.7/Q |
5690 | | |
5691 | | Alignment identifier is 1.7/Q |
5692 | | |
5693 | | > select #1.7/A:20 |
5694 | | |
5695 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
5696 | | |
5697 | | > select #1.7/A:18-20 |
5698 | | |
5699 | | 70 atoms, 71 bonds, 3 residues, 1 model selected |
5700 | | |
5701 | | > show sel atoms |
5702 | | |
5703 | | > style sel sphere |
5704 | | |
5705 | | Changed 70 atom styles |
5706 | | |
5707 | | > select #1.7/O:868 |
5708 | | |
5709 | | 20 atoms, 20 bonds, 1 residue, 1 model selected |
5710 | | |
5711 | | > select #1.7/O:868-911 |
5712 | | |
5713 | | 699 atoms, 706 bonds, 44 residues, 1 model selected |
5714 | | |
5715 | | > show sel atoms |
5716 | | |
5717 | | > style sel sphere |
5718 | | |
5719 | | Changed 699 atom styles |
5720 | | |
5721 | | > select ::name="GTP" |
5722 | | |
5723 | | 44 atoms, 46 bonds, 1 residue, 1 model selected |
5724 | | |
5725 | | > select add ::name="MG" |
5726 | | |
5727 | | 45 atoms, 46 bonds, 2 residues, 1 model selected |
5728 | | |
5729 | | > select add sel : select #1.7/A |
5730 | | |
5731 | | 383 atoms, 389 bonds, 23 residues, 1 model selected |
5732 | | |
5733 | | > isolde sim start #1.7 |
5734 | | |
5735 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
5736 | | chains... |
5737 | | Chain information for temp.pdb |
5738 | | --- |
5739 | | Chain | Description |
5740 | | 2.2/A | No description available |
5741 | | 2.2/O | No description available |
5742 | | 2.2/Q | No description available |
5743 | | |
5744 | | ISOLDE: started sim |
5745 | | |
5746 | | > isolde sim pause |
5747 | | |
5748 | | > select #2.2/A:13 |
5749 | | |
5750 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5751 | | |
5752 | | > select #2.2/A:11-13 |
5753 | | |
5754 | | 46 atoms, 46 bonds, 3 residues, 1 model selected |
5755 | | |
5756 | | > isolde sim resume |
5757 | | |
5758 | | > ui mousemode right "isolde tug selection" |
5759 | | |
5760 | | > select |
5761 | | |
5762 | | 37393 atoms, 37789 bonds, 4 pseudobonds, 2287 residues, 25 models selected |
5763 | | |
5764 | | > show sel & #!2.2 cartoons |
5765 | | |
5766 | | > hide sel & #!2.2 atoms |
5767 | | |
5768 | | > select #2.2/A:3 |
5769 | | |
5770 | | 10 atoms, 9 bonds, 1 residue, 1 model selected |
5771 | | |
5772 | | > select #2.2/A:2-3 |
5773 | | |
5774 | | 27 atoms, 26 bonds, 2 residues, 1 model selected |
5775 | | |
5776 | | > select #2.2/A:7 |
5777 | | |
5778 | | 14 atoms, 14 bonds, 1 residue, 1 model selected |
5779 | | |
5780 | | > select #2.2/A:1-7 |
5781 | | |
5782 | | 113 atoms, 113 bonds, 7 residues, 1 model selected |
5783 | | |
5784 | | > select #2.2/A:20 |
5785 | | |
5786 | | 24 atoms, 23 bonds, 1 residue, 1 model selected |
5787 | | |
5788 | | > select #2.2/A:18-20 |
5789 | | |
5790 | | 70 atoms, 71 bonds, 3 residues, 1 model selected |
5791 | | |
5792 | | > select sel : isolde sim stop |
5793 | | |
5794 | | Sim termination reason: None |
5795 | | ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side |
5796 | | chains... |
5797 | | ISOLDE: Corrected atom nomenclature of 10 residues in model #2.2 to IUPAC-IUB |
5798 | | standards. |
5799 | | ISOLDE: stopped sim |
5800 | | |
5801 | | > dssp |
5802 | | |
5803 | | > select #2.2/A |
5804 | | |
5805 | | 383 atoms, 389 bonds, 23 residues, 1 model selected |
5806 | | |
5807 | | > select sel : select #2.2/A:14 |
5808 | | |
5809 | | 15 atoms, 14 bonds, 1 residue, 1 model selected |
5810 | | |
5811 | | > select #2.2/A:13-14 |
5812 | | |
5813 | | 30 atoms, 29 bonds, 2 residues, 1 model selected |
5814 | | |
5815 | | > select sel : select #2.2/A:11 |
5816 | | |
5817 | | 20 atoms, 20 bonds, 1 residue, 1 model selected |
5818 | | |
5819 | | > select #2.2/A:10-11 |
5820 | | |
5821 | | 40 atoms, 41 bonds, 2 residues, 1 model selected |
5822 | | |
5823 | | > select sel : show sel & #!2.2 atoms |
5824 | | |
5825 | | > select #2.2/A |
5826 | | |
5827 | | 383 atoms, 389 bonds, 23 residues, 1 model selected |
5828 | | |
5829 | | > select sel : save "/Users/tmckeithan/Desktop/Cell biology and also early |
5830 | | > evolution/Chimera models/Working models/RacGEF HH a.pdb" |
5831 | | |
5832 | | > save "/Users/tmckeithan/Desktop/Cell biology and also early |
5833 | | > evolution/Chimera models/Working models/RacGEF HH a.pdb" models #2 |
5834 | | |
5835 | | > close session |
5836 | | |
5837 | | > open "/Users/tmckeithan/Desktop/Cell biology and also early |
5838 | | > evolution/Chimera models/Working models/RacGEF HH a.pdb" format pdb |
5839 | | |
5840 | | Chain information for RacGEF HH a.pdb #1 |
5841 | | --- |
5842 | | Chain | Description |
5843 | | A | No description available |
5844 | | O | No description available |
5845 | | Q | No description available |
5846 | | |
5847 | | |
5848 | | > ui tool show H-Bonds |
5849 | | |
5850 | | > hbonds radius 0.2 dashes 0 reveal true |
5851 | | |
5852 | | Skipping possible acceptor with bad geometry: /O GLU 565 OXT |
5853 | | Wrong number of grandchild atoms for phi/psi acceptor /O GLU 565 OXT |
5854 | | |
5855 | | Skipping possible acceptor with bad geometry: /O GLU 565 O |
5856 | | Wrong number of grandchild atoms for phi/psi acceptor /O GLU 565 O |
5857 | | |
5858 | | Skipping possible acceptor with bad geometry: /O GLU 565 OXT |
5859 | | Wrong number of grandchild atoms for phi/psi acceptor /O GLU 565 OXT |
5860 | | |
5861 | | Skipping possible acceptor with bad geometry: /O GLU 565 O |
5862 | | Wrong number of grandchild atoms for phi/psi acceptor /O GLU 565 O |
5863 | | |
5864 | | Skipping possible acceptor with bad geometry: /O GLU 565 OXT |
5865 | | Wrong number of grandchild atoms for phi/psi acceptor /O GLU 565 OXT |
5866 | | |
5867 | | |
5868 | | Skipped 8 atom(s) with bad connectivities; see log for details |
5869 | | |
5870 | | 684 hydrogen bonds found |
5871 | | |
5872 | | > select /A |
5873 | | |
5874 | | 383 atoms, 389 bonds, 6 pseudobonds, 23 residues, 2 models selected |
5875 | | |
5876 | | > show sel atoms |
5877 | | |
5878 | | > select |
5879 | | |
5880 | | 11063 atoms, 11188 bonds, 688 pseudobonds, 674 residues, 3 models selected |
5881 | | |
5882 | | > show sel atoms |
5883 | | |
5884 | | > select clear |
5885 | | |
5886 | | > select /O |
5887 | | |
5888 | | 8016 atoms, 8115 bonds, 497 pseudobonds, 483 residues, 2 models selected |
5889 | | |
5890 | | > hide sel atoms |
5891 | | |
5892 | | > select clear |
5893 | | |
5894 | | > select /A |
5895 | | |
5896 | | 383 atoms, 389 bonds, 6 pseudobonds, 23 residues, 2 models selected |
5897 | | |
5898 | | > select intersect C |
5899 | | |
5900 | | 128 atoms, 107 bonds, 23 residues, 1 model selected |
5901 | | |
5902 | | > ui tool show "Color Actions" |
5903 | | |
5904 | | > color sel forest green target acpf |
5905 | | |
5906 | | > select clear |
5907 | | |
5908 | | > ui tool show "Show Sequence Viewer" |
5909 | | |
5910 | | > sequence chain /A |
5911 | | |
5912 | | Alignment identifier is 1/A |
5913 | | |
5914 | | > sequence chain /O |
5915 | | |
5916 | | Alignment identifier is 1/O |
5917 | | |
5918 | | > sequence chain /Q |
5919 | | |
5920 | | Alignment identifier is 1/Q |
5921 | | |
5922 | | > interfaces #1 |
5923 | | |
5924 | | 3 buried areas: O Q 1230, Q A 890, O A 301 |
5925 | | |
5926 | | > select /Q:46 |
5927 | | |
5928 | | 19 atoms, 18 bonds, 1 residue, 1 model selected |
| 559 | [deleted to fit within ticket limits] |