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*** with_ca_sim1 ***elNémo ID: 21010710144672755Job options:ID = 21010710144672755 JOBID = with_ca_sim1 USERID = unknown PRIVAT = 0 NMODES = 5 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:HEADER with_ca_sim1 TITLE Protein in water t= 0.00000 step= 0 REMARK THIS IS A SIMULATION BOX CRYST1 89.107 89.107 89.107 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 5 CA ALA A 2 58.080 49.830 35.630 1.00 0.00 C ATOM 15 CA CYS A 3 60.760 52.630 35.150 1.00 0.00 C ATOM 34 CA PRO A 4 59.000 56.070 35.510 1.00 0.00 C ATOM 40 CA LEU A 5 62.320 57.940 34.550 1.00 0.00 C ATOM 59 CA GLU A 6 63.050 55.990 31.290 1.00 0.00 C ATOM 74 CA LYS A 7 59.460 56.920 30.330 1.00 0.00 C ATOM 96 CA ALA A 8 60.150 60.450 31.500 1.00 0.00 C ATOM 106 CA LEU A 9 63.060 60.610 28.990 1.00 0.00 C ATOM 125 CA ASP A 10 60.650 59.370 26.290 1.00 0.00 C ATOM 137 CA VAL A 11 58.480 62.490 27.040 1.00 0.00 C ATOM 153 CA MET A 12 61.590 64.640 26.830 1.00 0.00 C ATOM 170 CA VAL A 13 62.520 63.420 23.240 1.00 0.00 C ATOM 186 CA SER A 14 58.900 63.360 21.830 1.00 0.00 C ATOM 197 CA THR A 15 57.960 66.870 23.160 1.00 0.00 C ATOM 211 CA PHE A 16 60.950 68.450 21.250 1.00 0.00 C ATOM 231 CA HIS A 17 59.920 67.000 17.800 1.00 0.00 C ATOM 248 CA LYS A 18 56.330 67.880 18.620 1.00 0.00 C ATOM 270 CA TYR A 19 57.490 71.390 17.760 1.00 0.00 C ATOM 291 CA SER A 20 60.990 71.390 16.250 1.00 0.00 C ATOM 302 CA GLY A 21 59.540 69.460 13.280 1.00 0.00 C ATOM 309 CA LYS A 22 56.790 72.130 12.150 1.00 0.00 C ATOM 331 CA GLU A 23 59.090 74.640 10.210 1.00 0.00 C ATOM 346 CA GLY A 24 62.680 74.990 8.740 1.00 0.00 C ATOM 353 CA ASP A 25 65.390 72.700 10.200 1.00 0.00 C ATOM 365 CA LYS A 26 63.560 69.710 12.010 1.00 0.00 C ATOM 387 CA PHE A 27 66.240 69.110 14.680 1.00 0.00 C ATOM 407 CA LYS A 28 65.750 72.840 15.950 1.00 0.00 C ATOM 429 CA LEU A 29 63.150 75.190 17.430 1.00 0.00 C ATOM 448 CA ASN A 30 62.480 78.690 16.080 1.00 0.00 C ATOM 462 CA LYS A 31 60.540 81.610 17.880 1.00 0.00 C ATOM 484 CA SER A 32 57.240 80.200 16.400 1.00 0.00 C ATOM 495 CA GLU A 33 57.780 76.680 17.670 1.00 0.00 C ATOM 510 CA LEU A 34 59.230 77.460 20.990 1.00 0.00 C ATOM 529 CA LYS A 35 56.120 79.710 21.830 1.00 0.00 C ATOM 551 CA GLU A 36 53.770 76.810 21.130 1.00 0.00 C ATOM 566 CA LEU A 37 55.980 74.570 23.340 1.00 0.00 C ATOM 585 CA LEU A 38 56.050 76.760 26.430 1.00 0.00 C ATOM 604 CA THR A 39 52.310 77.660 26.070 1.00 0.00 C ATOM 618 CA ARG A 40 51.160 73.950 25.660 1.00 0.00 C ATOM 642 CA GLU A 41 53.770 71.830 27.410 1.00 0.00 C ATOM 657 CA LEU A 42 55.550 73.950 30.210 1.00 0.00 C ATOM 684 CA PRO A 43 52.770 76.620 30.820 1.00 0.00 C ATOM 690 CA SER A 44 53.620 77.160 34.520 1.00 0.00 C ATOM 701 CA PHE A 45 57.130 78.440 33.640 1.00 0.00 C ATOM 721 CA LEU A 46 56.090 81.720 31.960 1.00 0.00 C ATOM 740 CA GLY A 47 52.620 81.770 33.600 1.00 0.00 C ATOM 747 CA LYS A 48 51.460 85.300 32.540 1.00 0.00 C ATOM 769 CA ARG A 49 54.950 86.150 31.010 1.00 0.00 C ATOM 793 CA THR A 50 53.950 85.160 27.410 1.00 0.00 C ATOM 807 CA ASP A 51 54.530 88.610 25.840 1.00 0.00 C ATOM 819 CA GLU A 52 56.980 89.000 22.850 1.00 0.00 C ATOM 834 CA ALA A 53 59.700 90.700 25.090 1.00 0.00 C ATOM 844 CA ALA A 54 59.470 87.710 27.560 1.00 0.00 C ATOM 854 CA PHE A 55 59.790 85.120 24.660 1.00 0.00 C ATOM 874 CA GLN A 56 62.560 87.020 23.050 1.00 0.00 C ATOM 891 CA LYS A 57 64.330 87.430 26.450 1.00 0.00 C ATOM 913 CA LEU A 58 63.930 83.570 26.800 1.00 0.00 C ATOM 932 CA MET A 59 65.630 83.160 23.340 1.00 0.00 C ATOM 949 CA SER A 60 68.390 85.740 24.180 1.00 0.00 C ATOM 960 CA ASN A 61 69.130 83.310 27.200 1.00 0.00 C ATOM 974 CA LEU A 62 68.640 79.830 25.530 1.00 0.00 C ATOM 993 CA ASP A 63 70.360 80.490 22.050 1.00 0.00 C ATOM 1005 CA SER A 64 73.800 80.150 23.650 1.00 0.00 C ATOM 1016 CA ASN A 65 75.830 79.330 20.440 1.00 0.00 C ATOM 1030 CA ARG A 66 73.950 82.340 18.680 1.00 0.00 C ATOM 1054 CA ASP A 67 72.190 80.860 15.590 1.00 0.00 C ATOM 1066 CA ASN A 68 68.690 82.370 16.250 1.00 0.00 C ATOM 1080 CA GLU A 69 67.260 78.840 17.130 1.00 0.00 C ATOM 1095 CA VAL A 70 67.130 76.350 20.100 1.00 0.00 C ATOM 1111 CA ASP A 71 68.700 72.900 19.710 1.00 0.00 C ATOM 1123 CA PHE A 72 68.440 69.780 21.800 1.00 0.00 C ATOM 1143 CA GLN A 73 71.520 70.440 23.990 1.00 0.00 C ATOM 1160 CA GLU A 74 70.240 74.030 24.660 1.00 0.00 C ATOM 1175 CA TYR A 75 66.900 72.380 25.530 1.00 0.00 C ATOM 1196 CA CYS A 76 68.670 70.030 27.890 1.00 0.00 C ATOM 1207 CA VAL A 77 70.200 73.010 29.640 1.00 0.00 C ATOM 1223 CA PHE A 78 66.780 74.750 29.680 1.00 0.00 C ATOM 1243 CA LEU A 79 64.940 71.810 31.300 1.00 0.00 C ATOM 1262 CA SER A 80 67.880 71.420 33.790 1.00 0.00 C ATOM 1273 CA CYS A 81 67.340 75.170 34.840 1.00 0.00 C ATOM 1284 CA ILE A 82 63.620 74.400 35.680 1.00 0.00 C ATOM 1303 CA ALA A 83 64.780 71.250 37.440 1.00 0.00 C ATOM 1313 CA MET A 84 67.270 73.230 39.530 1.00 0.00 C ATOM 1330 CA MET A 85 64.460 75.740 40.500 1.00 0.00 C ATOM 1347 CA CYS A 86 61.800 73.070 41.350 1.00 0.00 C ATOM 1358 CA ASN A 87 64.460 71.130 43.460 1.00 0.00 C ATOM 1372 CA GLU A 88 64.360 74.280 45.780 1.00 0.00 C ATOM 1387 CA PHE A 89 60.620 73.620 46.280 1.00 0.00 C ATOM 1407 CA PHE A 90 60.610 69.870 46.740 1.00 0.00 C ATOM 1427 CA GLU A 91 59.780 69.640 50.580 1.00 0.00 C ATOM 1442 CA GLY A 92 57.450 72.750 50.770 1.00 0.00 C ATOM 1449 CA PHE A 93 60.090 75.030 52.110 1.00 0.00 C ATOM 1477 CA PRO A 94 63.570 76.610 51.160 1.00 0.00 C ATOM 1486 CA ALA B 2 48.810 68.680 34.440 1.00 0.00 C ATOM 1496 CA CYS B 3 51.380 68.830 31.630 1.00 0.00 C ATOM 1515 CA PRO B 4 53.230 65.530 30.570 1.00 0.00 C ATOM 1521 CA LEU B 5 56.840 67.260 30.460 1.00 0.00 C ATOM 1540 CA GLU B 6 56.170 69.070 33.900 1.00 0.00 C ATOM 1555 CA LYS B 7 55.360 65.630 35.410 1.00 0.00 C ATOM 1577 CA ALA B 8 58.660 64.290 33.860 1.00 0.00 C ATOM 1587 CA LEU B 9 60.390 67.170 35.770 1.00 0.00 C ATOM 1606 CA ASP B 10 58.600 66.020 39.000 1.00 0.00 C ATOM 1618 CA VAL B 11 59.930 62.400 38.290 1.00 0.00 C ATOM 1634 CA MET B 12 63.360 63.870 37.840 1.00 0.00 C ATOM 1651 CA VAL B 13 63.290 65.450 41.350 1.00 0.00 C ATOM 1667 CA SER B 14 61.420 62.560 43.070 1.00 0.00 C ATOM 1678 CA THR B 15 63.840 59.750 41.800 1.00 0.00 C ATOM 1692 CA PHE B 16 66.870 61.750 42.930 1.00 0.00 C ATOM 1712 CA HIS B 17 65.720 62.120 46.550 1.00 0.00 C ATOM 1729 CA LYS B 18 64.340 58.490 46.450 1.00 0.00 C ATOM 1751 CA TYR B 19 68.080 57.560 46.690 1.00 0.00 C ATOM 1772 CA SER B 20 70.220 60.630 47.680 1.00 0.00 C ATOM 1783 CA GLY B 21 68.540 60.970 51.200 1.00 0.00 C ATOM 1790 CA LYS B 22 69.640 57.340 52.320 1.00 0.00 C ATOM 1812 CA GLU B 23 73.180 57.920 53.470 1.00 0.00 C ATOM 1827 CA GLY B 24 75.510 60.750 54.440 1.00 0.00 C ATOM 1834 CA ASP B 25 74.830 63.990 52.540 1.00 0.00 C ATOM 1846 CA LYS B 26 71.050 63.640 51.740 1.00 0.00 C ATOM 1868 CA PHE B 27 71.280 66.050 48.760 1.00 0.00 C ATOM 1888 CA LYS B 28 73.910 63.780 46.950 1.00 0.00 C ATOM 1910 CA LEU B 29 74.220 60.270 45.360 1.00 0.00 C ATOM 1929 CA ASN B 30 77.030 57.950 46.650 1.00 0.00 C ATOM 1943 CA LYS B 31 78.430 54.560 45.430 1.00 0.00 C ATOM 1965 CA SER B 32 75.550 52.570 47.160 1.00 0.00 C ATOM 1976 CA GLU B 33 72.700 54.970 46.260 1.00 0.00 C ATOM 1991 CA LEU B 34 73.900 55.600 42.640 1.00 0.00 C ATOM 2010 CA LYS B 35 74.140 51.840 42.170 1.00 0.00 C ATOM 2032 CA GLU B 36 70.620 51.240 43.420 1.00 0.00 C ATOM 2047 CA LEU B 37 69.180 54.230 41.300 1.00 0.00 C ATOM 2066 CA LEU B 38 70.910 53.010 38.100 1.00 0.00 C ATOM 2085 CA THR B 39 69.810 49.340 38.580 1.00 0.00 C ATOM 2099 CA ARG B 40 66.120 50.150 39.440 1.00 0.00 C ATOM 2123 CA GLU B 41 65.360 53.170 37.400 1.00 0.00 C ATOM 2138 CA LEU B 42 67.660 53.170 34.330 1.00 0.00 C ATOM 2165 CA PRO B 43 68.550 49.400 33.870 1.00 0.00 C ATOM 2171 CA SER B 44 69.200 49.440 30.180 1.00 0.00 C ATOM 2182 CA PHE B 45 72.010 52.030 30.480 1.00 0.00 C ATOM 2202 CA LEU B 46 74.630 49.780 32.080 1.00 0.00 C ATOM 2221 CA GLY B 47 72.850 46.410 31.360 1.00 0.00 C ATOM 2228 CA LYS B 48 75.820 43.920 31.220 1.00 0.00 C ATOM 2250 CA ARG B 49 78.400 46.200 32.910 1.00 0.00 C ATOM 2274 CA THR B 50 77.480 46.140 36.620 1.00 0.00 C ATOM 2288 CA ASP B 51 81.050 45.830 37.920 1.00 0.00 C ATOM 2300 CA GLU B 52 82.980 48.270 40.190 1.00 0.00 C ATOM 2315 CA ALA B 53 85.210 49.340 37.300 1.00 0.00 C ATOM 2325 CA ALA B 54 82.360 50.560 35.100 1.00 0.00 C ATOM 2335 CA PHE B 55 80.640 52.260 38.080 1.00 0.00 C ATOM 2355 CA GLN B 56 83.920 53.920 39.140 1.00 0.00 C ATOM 2372 CA LYS B 57 84.710 55.060 35.560 1.00 0.00 C ATOM 2394 CA LEU B 58 81.240 56.690 35.790 1.00 0.00 C ATOM 2413 CA MET B 59 82.230 58.230 39.220 1.00 0.00 C ATOM 2430 CA SER B 60 85.240 60.100 37.680 1.00 0.00 C ATOM 2441 CA ASN B 61 83.160 61.000 34.640 1.00 0.00 C ATOM 2455 CA LEU B 62 80.290 62.710 36.490 1.00 0.00 C ATOM 2474 CA ASP B 63 82.180 64.250 39.420 1.00 0.00 C ATOM 2486 CA SER B 64 83.230 67.520 37.500 1.00 0.00 C ATOM 2497 CA ASN B 65 84.440 69.410 40.570 1.00 0.00 C ATOM 2511 CA ARG B 66 86.170 66.360 42.460 1.00 0.00 C ATOM 2535 CA ASP B 67 84.360 65.440 45.780 1.00 0.00 C ATOM 2547 CA ASN B 68 83.670 61.650 45.420 1.00 0.00 C ATOM 2561 CA GLU B 69 79.810 62.160 45.070 1.00 0.00 C ATOM 2576 CA VAL B 70 77.290 63.220 42.430 1.00 0.00 C ATOM 2592 CA ASP B 71 75.050 66.220 43.240 1.00 0.00 C ATOM 2604 CA PHE B 72 71.620 67.190 41.770 1.00 0.00 C ATOM 2624 CA GLN B 73 73.270 69.560 39.180 1.00 0.00 C ATOM 2641 CA GLU B 74 75.620 66.720 38.020 1.00 0.00 C ATOM 2656 CA TYR B 75 72.630 64.370 37.890 1.00 0.00 C ATOM 2677 CA CYS B 76 70.860 66.980 35.570 1.00 0.00 C ATOM 2688 CA VAL B 77 74.020 66.930 33.350 1.00 0.00 C ATOM 2704 CA PHE B 78 73.840 63.080 33.270 1.00 0.00 C ATOM 2724 CA LEU B 79 70.030 62.700 32.520 1.00 0.00 C ATOM 2743 CA SER B 80 70.590 65.460 29.910 1.00 0.00 C ATOM 2754 CA CYS B 81 73.450 63.200 28.360 1.00 0.00 C ATOM 2765 CA ILE B 82 70.780 60.300 28.250 1.00 0.00 C ATOM 2784 CA ALA B 83 68.080 62.730 26.780 1.00 0.00 C ATOM 2794 CA MET B 84 70.730 63.650 24.080 1.00 0.00 C ATOM 2811 CA MET B 85 71.750 59.980 23.350 1.00 0.00 C ATOM 2828 CA CYS B 86 68.040 59.050 22.930 1.00 0.00 C ATOM 2839 CA ASN B 87 67.500 61.880 20.480 1.00 0.00 C ATOM 2853 CA GLU B 88 70.320 60.510 18.180 1.00 0.00 C ATOM 2868 CA PHE B 89 68.040 57.490 17.140 1.00 0.00 C ATOM 2888 CA PHE B 90 64.590 59.280 16.640 1.00 0.00 C ATOM 2908 CA GLU B 91 64.790 58.870 12.760 1.00 0.00 C ATOM 2923 CA GLY B 92 66.500 55.450 12.980 1.00 0.00 C ATOM 2930 CA PHE B 93 69.750 56.690 11.210 1.00 0.00 C ATOM 2958 CA PRO B 94 72.450 59.450 12.050 1.00 0.00 C TER ENDMDL If you find results from this site helpful for your research, please cite one of our papers:
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