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4.798 50.666 4 U 3.721e+03 0.00e+00 m 0 0 0 0 0 2557 4.346 6.971 50.666 3 U 1.809e+03 0.00e+00 m 0 325 1027 324 0 2558 4.346 7.830 50.666 3 U 2.153e+04 0.00e+00 m 0 325 333 324 0 2559 4.346 8.570 50.666 3 U 6.347e+03 0.00e+00 m 0 325 323 324 0 2560 4.346 8.214 50.666 3 U 1.437e+03 0.00e+00 m 0 325 361 324 0 2561 4.346 10.314 50.666 3 U 7.180e+03 0.00e+00 m 0 325 1024 324 0 2562 1.923 0.666 34.102 3 U 1.318e+04 0.00e+00 m 0 309 891 308 0 2563 1.923 1.033 34.102 3 U 1.007e+04 0.00e+00 m 0 309 898 308 0 2564 1.923 1.273 34.102 3 U 3.590e+03 0.00e+00 m 0 309 897 308 0 2567 1.923 7.173 34.102 3 U 1.152e+04 0.00e+00 m 0 309 305 308 0 2568 1.923 6.980 34.102 4 U 4.578e+03 0.00e+00 m 0 0 0 0 0 2569 1.923 8.573 34.102 3 U 2.960e+03 0.00e+00 m 0 0 0 0 0 2570 4.131 1.313 61.605 3 U 5.375e+03 0.00e+00 m 0 307 326 306 0 2571 4.131 4.793 61.605 3 U 2.638e+03 0.00e+00 m 0 0 0 0 0 2572 4.131 7.160 61.605 3 U 5.375e+03 0.00e+00 m 0 307 305 306 0 2573 4.131 8.563 61.605 3 U 2.818e+04 0.00e+00 m 0 307 323 306 0 2574 3.191 4.779 29.896 3 U 1.541e+04 0.00e+00 m 0 291 289 290 0 2575 3.101 4.784 29.896 3 U 1.525e+04 0.00e+00 m 0 292 289 290 0 2576 3.101 7.076 29.896 3 U 2.996e+03 0.00e+00 m 0 292 300 290 0 2577 3.191 7.076 29.896 3 U 3.157e+03 0.00e+00 m 0 291 300 290 0 2578 3.640 8.846 22.589 4 U 1.763e+03 0.00e+00 m 0 0 0 0 0 2579 2.360 0.864 36.367 3 U 1.561e+04 0.00e+00 m 0 271 320 270 0 2580 2.267 0.864 36.367 3 U 1.602e+04 0.00e+00 m 0 272 320 270 0 2581 2.360 4.771 36.367 3 U 1.546e+03 0.00e+00 m 0 271 289 270 0 2582 2.267 4.777 36.367 3 U 1.803e+03 0.00e+00 m 0 272 289 270 0 2583 2.267 8.890 36.367 3 U 6.435e+03 0.00e+00 m 0 272 263 270 0 2584 2.360 8.890 36.367 3 U 5.825e+03 0.00e+00 m 0 271 263 270 0 2585 1.933 0.874 30.898 3 U 2.182e+04 0.00e+00 m 0 268 320 266 0 2586 2.070 0.879 30.865 3 U 1.577e+04 0.00e+00 m 0 267 320 266 0 2587 1.933 4.800 30.898 3 U 3.709e+03 0.00e+00 m 0 0 0 0 0 2588 2.070 4.800 30.865 3 U 2.494e+03 0.00e+00 m 0 0 0 0 0 2589 1.933 8.898 30.898 3 U 1.272e+04 0.00e+00 m 0 268 263 266 0 2590 2.070 8.898 30.865 3 U 1.166e+04 0.00e+00 m 0 267 263 266 0 2591 3.071 7.173 41.032 3 U 1.027e+04 0.00e+00 m 0 221 224 220 0 2592 3.071 7.550 41.032 3 U 1.809e+03 0.00e+00 m 0 221 217 220 0 2593 3.071 8.315 41.032 3 U 5.326e+03 0.00e+00 m 0 221 240 220 0 2594 2.771 7.173 41.032 3 U 1.346e+04 0.00e+00 m 0 222 224 220 0 2595 2.771 7.556 41.032 3 U 2.799e+03 0.00e+00 m 0 222 217 220 0 2596 2.771 8.315 41.032 3 U 5.624e+03 0.00e+00 m 0 222 240 220 0 2597 2.940 7.294 43.350 3 U 3.153e+03 0.00e+00 m 0 203 225 200 0 2598 1.244 4.356 26.874 3 U 2.570e+03 0.00e+00 m 0 753 387 752 0 2599 1.244 4.917 26.874 3 U 2.101e+03 0.00e+00 m 0 753 725 752 0 2600 1.244 8.478 26.874 3 U 4.334e+03 0.00e+00 m 0 753 745 752 0 2601 1.152 4.362 26.871 3 U 1.769e+03 0.00e+00 m 0 754 387 752 0 2602 1.152 4.917 26.871 3 U 1.598e+03 0.00e+00 m 0 0 0 0 0 2603 1.152 8.483 26.871 3 U 4.522e+03 0.00e+00 m 0 754 745 752 0 2604 1.525 4.803 31.098 4 U 2.289e+03 0.00e+00 m 0 0 0 0 0 2605 1.472 4.808 31.099 4 U 2.249e+03 0.00e+00 m 0 0 0 0 0 2606 1.472 7.174 31.099 3 U 2.562e+03 0.00e+00 m 0 194 224 192 0 2608 1.525 7.179 31.098 3 U 2.759e+03 0.00e+00 m 0 193 224 192 0 2610 1.472 7.566 31.099 3 U 1.389e+03 0.00e+00 m 0 194 217 192 0 2611 1.525 7.564 31.098 3 U 1.361e+03 0.00e+00 m 0 193 217 192 0 2612 3.972 7.259 57.293 3 U 1.957e+03 0.00e+00 m 0 191 225 190 0 2613 3.972 7.564 57.293 3 U 1.532e+03 0.00e+00 m 0 191 217 190 0 2614 3.825 4.613 50.872 3 U 3.966e+04 0.00e+00 m 0 39 4 28 0 2615 3.600 4.618 50.869 3 U 2.561e+04 0.00e+00 m 0 0 0 0 0 2617 3.600 1.475 50.869 3 U 2.550e+03 0.00e+00 m 0 40 12 28 0 2618 3.836 0.825 51.063 3 U 4.118e+03 0.00e+00 m 0 177 0 164 0 2620 3.836 4.935 51.063 3 U 3.081e+04 0.00e+00 m 0 177 157 164 0 2621 3.836 6.644 51.063 3 U 2.871e+03 0.00e+00 m 0 177 642 164 0 2622 3.836 7.267 51.063 3 U 1.806e+03 0.00e+00 m 0 177 641 164 0 2623 3.836 8.329 51.063 3 U 2.920e+03 0.00e+00 m 0 177 180 164 0 2624 2.014 8.316 27.631 3 U 6.122e+03 0.00e+00 m 0 174 180 171 0 2625 1.829 0.823 32.484 3 U 1.684e+04 0.00e+00 m 0 0 0 0 0 2626 1.829 8.310 32.484 3 U 5.158e+03 0.00e+00 m 0 0 0 0 0 2627 2.265 8.322 32.484 3 U 3.738e+03 0.00e+00 m 0 168 180 167 0 2628 4.288 8.322 23.425 4 U -6.974e+03 0.00e+00 m 0 166 180 165 0 2629 2.674 6.642 40.194 3 U 1.806e+03 0.00e+00 m 0 0 0 0 0 2630 2.674 8.152 40.194 3 U 2.675e+03 0.00e+00 m 0 160 155 158 0 2631 2.674 8.314 40.194 3 U 2.414e+03 0.00e+00 m 0 160 180 158 0 2632 3.196 6.642 40.194 3 U 2.116e+03 0.00e+00 m 0 159 642 158 0 2633 3.196 7.275 40.194 3 U 1.636e+03 0.00e+00 m 0 159 641 158 0 2634 3.196 8.143 40.194 3 U 1.417e+03 0.00e+00 m 0 159 155 158 0 2635 3.196 8.314 40.194 3 U 2.448e+03 0.00e+00 m 0 159 180 158 0 2637 3.192 0.987 43.819 3 U 5.150e+03 0.00e+00 m 0 825 732 824 0 2642 3.109 7.980 43.809 3 U 1.351e+03 0.00e+00 m 0 826 799 824 0 2643 3.192 4.804 43.819 4 U 1.937e+03 0.00e+00 m 0 0 0 0 0 2644 3.192 6.527 43.819 3 U 2.534e+03 0.00e+00 m 0 825 795 824 0 2645 3.192 7.489 43.819 3 U 1.478e+03 0.00e+00 m 0 825 794 824 0 2646 3.192 7.966 43.819 3 U 1.846e+03 0.00e+00 m 0 825 813 824 0 2648 1.677 1.677 31.837 1 U 4.545e+05 0.00e+00 m 0 818 818 816 0 2649 1.725 0.979 31.747 4 U 1.191e+04 0.00e+00 m 0 0 0 0 0 2650 1.677 0.979 31.837 4 U 1.256e+04 0.00e+00 m 0 0 0 0 0 2651 1.677 1.299 31.837 3 U 4.081e+04 0.00e+00 m 0 0 0 0 0 2652 1.677 1.545 31.837 3 U 8.471e+04 0.00e+00 m 0 818 823 816 0 2653 1.725 1.545 31.747 3 U 7.599e+04 0.00e+00 m 0 817 823 816 0 2654 1.725 1.303 31.747 3 U 2.922e+04 0.00e+00 m 0 0 0 0 0 2655 1.725 3.192 31.747 1 U 6.998e+03 0.00e+00 m 0 817 825 816 0 2656 1.677 3.192 31.837 1 U 7.317e+03 0.00e+00 m 0 818 825 816 0 2657 1.725 4.205 31.747 1 U 1.348e+04 0.00e+00 m 0 817 815 816 0 2658 1.677 4.209 31.837 1 U 1.383e+04 0.00e+00 m 0 818 815 816 0 2660 3.110 3.110 43.819 1 U 1.928e+06 0.00e+00 m 0 826 826 824 0 2661 3.110 3.192 43.819 1 U 1.335e+06 0.00e+00 m 0 826 825 824 0 2662 3.192 3.107 43.819 1 U 3.286e+05 0.00e+00 m 0 825 826 824 0 2663 3.110 1.725 43.819 1 U 3.000e+04 0.00e+00 m 0 826 817 824 0 2664 3.110 1.540 43.819 1 U 5.999e+04 0.00e+00 m 0 826 823 824 0 2665 3.110 0.992 43.819 3 U 5.318e+03 0.00e+00 m 0 826 732 824 0 2666 3.110 0.874 43.819 3 U 5.166e+03 0.00e+00 m 0 826 864 824 0 2667 3.192 0.874 43.819 3 U 4.056e+03 0.00e+00 m 0 825 864 824 0 2668 3.110 4.195 43.819 3 U 7.280e+02 0.00e+00 m 0 826 815 824 0 2669 3.110 4.801 43.819 4 U 2.534e+03 0.00e+00 m 0 0 0 0 0 2670 3.110 6.530 43.819 3 U 2.178e+03 0.00e+00 m 0 826 795 824 0 2671 4.257 4.805 56.104 4 U 6.122e+03 0.00e+00 m 0 0 0 0 0 2672 4.257 8.145 56.104 3 U 6.821e+03 0.00e+00 m 0 129 127 128 0 2673 2.880 4.522 38.956 1 U 2.018e+04 0.00e+00 m 0 0 0 0 0 2674 3.022 6.794 38.956 3 U 2.787e+03 0.00e+00 m 0 108 112 107 0 2675 3.022 7.076 38.956 3 U 1.911e+04 0.00e+00 m 0 108 111 107 0 2676 2.880 7.076 38.956 3 U 1.754e+04 0.00e+00 m 0 109 111 107 0 2677 2.880 6.800 38.956 3 U 2.582e+03 0.00e+00 m 0 109 112 107 0 2678 4.356 8.041 58.433 3 U 2.558e+03 0.00e+00 m 0 96 104 95 0 2679 4.330 8.187 55.388 3 U 1.869e+03 0.00e+00 m 0 74 0 73 0 2680 4.330 7.586 55.388 4 U 1.650e+03 0.00e+00 m 0 0 0 0 0 2681 4.417 8.332 58.148 3 U 3.293e+03 0.00e+00 m 0 64 62 63 0 2682 4.067 8.323 62.495 3 U 5.190e+03 0.00e+00 m 0 46 62 45 0 2683 1.683 1.205 29.883 4 U 2.818e+04 0.00e+00 m 0 0 0 0 0 2684 1.683 2.840 29.883 3 U 1.520e+04 0.00e+00 m 0 759 762 756 0 2685 1.683 4.945 29.883 3 U 8.635e+03 0.00e+00 m 0 759 373 756 0 2686 1.683 8.482 29.883 3 U 3.418e+03 0.00e+00 m 0 759 745 756 0 2687 2.173 7.903 29.896 3 U 8.941e+03 0.00e+00 m 0 1074 1084 1073 0 2688 2.173 8.049 29.896 3 U 1.367e+04 0.00e+00 m 0 1074 1070 1073 0 2689 2.060 7.909 29.896 3 U 2.722e+04 0.00e+00 m 0 1134 1129 1132 0 2690 2.060 8.060 29.896 3 U 1.745e+04 0.00e+00 m 0 1075 1070 1073 0 2691 2.055 2.055 29.708 1 U 2.142e+05 0.00e+00 m 0 1134 1134 1132 0 2692 2.121 2.121 29.708 1 U 1.507e+05 0.00e+00 m 0 1133 1133 1132 0 2693 2.121 2.055 29.708 1 U 1.307e+05 0.00e+00 m 0 1133 0 1132 0 2694 2.055 2.121 29.708 1 U 2.345e+05 0.00e+00 m 0 1134 0 1132 0 2695 2.055 2.239 29.708 1 U 7.672e+04 0.00e+00 m 0 0 0 0 0 2696 2.121 2.239 29.708 1 U 3.554e+04 0.00e+00 m 0 0 0 0 0 2697 2.121 2.395 29.708 1 U 1.416e+04 0.00e+00 m 0 0 0 0 0 2698 2.055 2.397 29.708 1 U 2.349e+04 0.00e+00 m 0 0 0 0 0 2699 2.121 3.994 29.708 1 U 9.441e+03 0.00e+00 m 0 1133 1131 1132 0 2700 2.055 3.994 29.708 1 U 1.359e+04 0.00e+00 m 0 1134 1131 1132 0 2701 2.121 7.598 29.708 3 U 3.004e+03 0.00e+00 m 0 1133 1143 1132 0 2702 2.055 7.593 29.708 3 U 3.897e+03 0.00e+00 m 0 1134 1143 1132 0 2703 2.055 7.918 29.708 3 U 1.340e+04 0.00e+00 m 0 0 0 0 0 2704 2.121 7.913 29.708 3 U 8.953e+03 0.00e+00 m 0 1133 1129 1132 0 2705 2.187 7.538 35.396 4 U 2.659e+03 0.00e+00 m 0 0 0 0 0 2706 2.187 8.661 35.396 3 U 3.749e+03 0.00e+00 m 0 849 841 848 0 2707 2.187 9.026 35.396 4 U 6.009e+03 0.00e+00 m 0 0 0 0 0 2708 2.095 7.538 35.396 4 U 2.562e+03 0.00e+00 m 0 0 0 0 0 2709 2.095 8.667 35.396 3 U 3.658e+03 0.00e+00 m 0 850 841 848 0 2710 2.095 9.033 35.396 3 U 5.873e+03 0.00e+00 m 0 850 859 848 0 2711 2.394 4.591 36.691 4 U 2.550e+03 0.00e+00 m 0 0 0 0 0 2712 2.394 7.622 36.691 4 U 2.582e+03 0.00e+00 m 0 0 0 0 0 2713 2.394 7.893 36.691 3 U 8.248e+03 0.00e+00 m 0 1137 1129 1136 0 2714 2.394 8.056 36.691 3 U 1.200e+04 0.00e+00 m 0 1078 1070 1077 0 2715 2.217 4.609 36.691 3 U 2.320e+03 0.00e+00 m 0 1079 1009 1077 0 2716 2.217 8.054 36.691 3 U 9.271e+03 0.00e+00 m 0 0 0 0 0 2717 4.079 7.903 59.152 3 U 5.977e+03 0.00e+00 m 0 1072 1084 1071 0 2718 4.079 8.050 59.152 3 U 1.051e+04 0.00e+00 m 0 1072 1070 1071 0 2719 1.725 8.008 31.747 4 U 1.274e+04 0.00e+00 m 0 0 0 0 0 2720 1.677 8.016 31.837 4 U 1.468e+04 0.00e+00 m 0 0 0 0 0 2721 1.677 8.658 31.837 3 U 4.957e+03 0.00e+00 m 0 818 841 816 0 2722 1.725 8.665 31.747 3 U 4.772e+03 0.00e+00 m 0 817 841 816 0 2723 0.757 8.488 22.981 3 U 1.109e+04 0.00e+00 m 0 733 745 738 0 2724 0.757 9.009 22.981 3 U 9.100e+03 0.00e+00 m 0 733 723 738 0 2725 0.757 9.292 22.981 4 U 5.061e+03 0.00e+00 m 0 0 0 0 0 2726 0.794 6.762 23.237 3 U 6.516e+03 0.00e+00 m 0 1117 1092 1122 0 2727 0.794 7.060 23.237 3 U 1.158e+04 0.00e+00 m 0 1117 1091 1122 0 2728 0.794 7.893 23.237 3 U 4.749e+03 0.00e+00 m 0 1117 1129 1122 0 2729 0.794 8.458 23.237 3 U 7.453e+03 0.00e+00 m 0 1117 1107 1122 0 2730 3.792 3.792 63.870 1 U 2.254e+06 0.00e+00 m 0 68 68 65 0 2731 2.674 7.275 40.194 1 U 1.395e+03 0.00e+00 m 0 0 0 0 0 2732 4.428 8.292 63.167 1 U 1.663e+04 0.00e+00 m 0 30 44 29 0 2733 0.845 4.740 62.223 1 U -5.977e+03 0.00e+00 m 0 682 648 674 0 2734 0.845 4.608 62.223 1 U -4.414e+03 0.00e+00 m 0 682 489 674 0 2735 0.845 5.638 62.223 1 U -3.516e+03 0.00e+00 m 0 682 879 674 0 2736 0.845 8.836 62.223 1 U -2.012e+04 0.00e+00 m 0 682 667 674 0 2737 0.845 9.038 62.223 1 U -8.941e+03 0.00e+00 m 0 682 461 674 0 2738 0.845 9.308 62.223 1 U -6.371e+03 0.00e+00 m 0 682 685 674 0 2739 2.669 7.610 39.091 1 U 3.377e+03 0.00e+00 m 0 804 808 802 0 2740 2.669 7.965 39.091 1 U 2.811e+03 0.00e+00 m 0 804 0 802 0 2741 4.197 7.586 57.084 1 U 3.863e+03 0.00e+00 m 0 815 808 814 0 2742 3.699 0.846 44.682 1 U 2.502e+03 0.00e+00 m 0 0 0 0 0 2743 0.630 9.316 54.580 1 U -1.812e+03 0.00e+00 m 0 900 685 901 0 2747 2.630 7.171 42.361 1 U 2.598e+03 0.00e+00 m 0 0 0 0 0 2748 2.630 6.984 42.361 1 U 1.854e+03 0.00e+00 m 0 0 0 0 0 2749 2.630 8.060 42.361 1 U 1.917e+03 0.00e+00 m 0 911 933 910 0 2750 1.689 7.173 31.649 1 U 2.439e+03 0.00e+00 m 0 939 0 936 0 2751 3.916 6.362 60.116 1 U 1.778e+03 0.00e+00 m 0 983 0 982 0 2752 3.916 8.050 60.116 1 U 2.002e+03 0.00e+00 m 0 983 1070 982 0 2753 3.916 8.805 60.116 1 U 1.974e+03 0.00e+00 m 0 983 981 982 0 2754 3.606 2.656 27.954 1 U 2.391e+03 0.00e+00 m 0 1011 0 1010 0 2755 0.077 6.357 53.391 1 U -3.076e+03 0.00e+00 m 0 1045 1031 1046 0 2757 0.077 7.138 53.391 1 U -2.278e+03 0.00e+00 m 0 1045 959 1046 0 2760 3.814 1.492 59.663 1 U 1.622e+04 0.00e+00 m 0 1054 0 1053 0 2762 3.272 0.090 38.956 1 U 3.072e+03 0.00e+00 m 0 1090 1045 1087 0 2767 1.185 6.767 60.516 1 U -4.777e+03 0.00e+00 m 0 1172 1092 1173 0 2768 1.185 7.074 60.516 1 U -2.904e+03 0.00e+00 m 0 1172 1091 1173 0 2769 1.185 7.613 60.516 1 U -1.548e+03 0.00e+00 m 0 1172 0 1173 0 2770 1.185 7.942 60.516 1 U -3.145e+04 0.00e+00 m 0 1172 1169 1173 0 2771 2.265 0.831 32.484 1 U 1.112e+04 0.00e+00 m 0 168 0 167 0 2773 1.563 7.869 42.488 1 U 1.014e+04 0.00e+00 m 0 610 0 609 0 2774 2.674 2.882 40.194 1 U 7.533e+03 0.00e+00 m 0 160 592 158 0 2775 3.196 2.882 40.194 1 U 6.925e+03 0.00e+00 m 0 159 592 158 0 2776 2.755 7.084 38.122 1 U 9.810e+02 0.00e+00 m 0 0 0 0 0 2777 2.701 7.082 38.122 1 U 9.400e+02 0.00e+00 m 0 0 0 0 0 #!/bin/csh rm *.viol rm *.upl rm *.cor rm *.out rm *.ovw rm *.loners rm *.ps rm *.ang rm *.log info := normal name := sdf1a tf_type := 2 cut_tf := 1000.0 seed := 35621 cut_upl := 0.1 cut_aco := 2.0 cyanalib #dyanalib read seq ./sdf1a.seq read prot ./sdf1a.prot atom shift check read peaks ./c13no_ed.peaks assigned integrated peak set volume=abs(volume) #caliba caliba bb=0.8E+07 dmax=5.5 write upl c13no_cal.upl distance delete read peaks ./no15n_ed.peaks assigned integrated peak set volume=abs(volume) #caliba caliba bb=5.8E+06 dmax=5.5 write upl n15no_cal.upl distance delete read peaks ./c13no_ar_ed.peaks assigned integrated peak set volume=abs(volume) #caliba caliba bb=1.5E+06 dmax=5.5 write upl c13no_ar_cal.upl distance delete read upl c13no_cal.upl read upl cyss.upl append read lol cyss.lol append read upl n15no_cal.upl append read upl c13no_ar_cal.upl append distance modify distance check write upl sdf1a.upl #read upl cycle7.upl read aco sdf1a.aco ssbond 9-34 ssbond 11-50 #distance select all distance stat #dcostat ctmoc_dco #seqplot ctmoc_seq nproc=4 calc_all 100 command=anneal steps=10000 overview structures=20 range=9..64 cor full vdw ramachandran file=rama nobackground label