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*** without_ca_sim1 ***elNémo ID: 21010709453726238Job options:ID = 21010709453726238 JOBID = without_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 without_ca_sim1 TITLE Protein in water t= 0.00000 step= 0 REMARK THIS IS A SIMULATION BOX CRYST1 80.349 80.349 80.349 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 5 CA ALA A 2 55.210 63.310 9.110 1.00 0.00 C ATOM 15 CA CYS A 3 55.390 61.810 12.680 1.00 0.00 C ATOM 34 CA PRO A 4 58.990 62.010 14.170 1.00 0.00 C ATOM 40 CA LEU A 5 57.780 60.800 17.660 1.00 0.00 C ATOM 59 CA GLU A 6 57.220 57.130 16.560 1.00 0.00 C ATOM 74 CA LYS A 7 61.090 56.910 16.130 1.00 0.00 C ATOM 96 CA ALA A 8 62.130 59.080 19.080 1.00 0.00 C ATOM 106 CA LEU A 9 60.300 56.520 21.260 1.00 0.00 C ATOM 125 CA ASP A 10 61.900 53.600 19.230 1.00 0.00 C ATOM 137 CA VAL A 11 65.480 55.200 19.830 1.00 0.00 C ATOM 153 CA MET A 12 64.770 55.170 23.630 1.00 0.00 C ATOM 170 CA VAL A 13 64.110 51.360 23.540 1.00 0.00 C ATOM 186 CA SER A 14 66.650 50.190 20.810 1.00 0.00 C ATOM 197 CA THR A 15 69.530 51.980 22.690 1.00 0.00 C ATOM 211 CA PHE A 16 68.560 50.640 26.070 1.00 0.00 C ATOM 231 CA HIS A 17 68.600 47.160 24.350 1.00 0.00 C ATOM 248 CA LYS A 18 72.090 47.830 22.910 1.00 0.00 C ATOM 270 CA TYR A 19 73.430 48.500 26.540 1.00 0.00 C ATOM 291 CA SER A 20 71.360 45.460 27.890 1.00 0.00 C ATOM 302 CA GLY A 21 73.760 43.510 25.640 1.00 0.00 C ATOM 309 CA LYS A 22 76.710 44.210 28.100 1.00 0.00 C ATOM 331 CA GLU A 23 75.140 41.920 30.660 1.00 0.00 C ATOM 346 CA GLY A 24 72.060 39.840 29.700 1.00 0.00 C ATOM 353 CA ASP A 25 69.130 41.630 31.540 1.00 0.00 C ATOM 365 CA LYS A 26 66.510 43.540 29.430 1.00 0.00 C ATOM 387 CA PHE A 27 63.380 43.060 31.760 1.00 0.00 C ATOM 407 CA LYS A 28 64.990 45.410 34.330 1.00 0.00 C ATOM 429 CA LEU A 29 68.290 47.390 34.780 1.00 0.00 C ATOM 448 CA ASN A 30 70.650 48.050 37.830 1.00 0.00 C ATOM 462 CA LYS A 31 70.660 51.590 39.270 1.00 0.00 C ATOM 484 CA SER A 32 74.480 51.180 39.280 1.00 0.00 C ATOM 495 CA GLU A 33 74.460 51.170 35.440 1.00 0.00 C ATOM 510 CA LEU A 34 72.710 54.570 35.130 1.00 0.00 C ATOM 529 CA LYS A 35 76.040 56.410 35.690 1.00 0.00 C ATOM 551 CA GLU A 36 77.690 54.540 32.750 1.00 0.00 C ATOM 566 CA LEU A 37 74.660 54.970 30.440 1.00 0.00 C ATOM 585 CA LEU A 38 74.750 58.720 31.020 1.00 0.00 C ATOM 604 CA THR A 39 78.600 58.880 30.470 1.00 0.00 C ATOM 618 CA ARG A 40 78.500 56.810 27.230 1.00 0.00 C ATOM 642 CA GLU A 41 75.150 58.010 25.620 1.00 0.00 C ATOM 657 CA LEU A 42 75.370 61.690 26.610 1.00 0.00 C ATOM 684 CA PRO A 43 79.100 62.140 27.450 1.00 0.00 C ATOM 690 CA SER A 44 80.930 65.480 27.050 1.00 0.00 C ATOM 701 CA PHE A 45 78.320 67.480 24.970 1.00 0.00 C ATOM 721 CA LEU A 46 76.070 67.090 28.100 1.00 0.00 C ATOM 740 CA GLY A 47 78.910 67.000 30.660 1.00 0.00 C ATOM 747 CA LYS A 48 80.300 70.280 29.250 1.00 0.00 C ATOM 769 CA ARG A 49 80.180 73.380 31.620 1.00 0.00 C ATOM 793 CA THR A 50 76.530 74.440 31.860 1.00 0.00 C ATOM 807 CA ASP A 51 75.290 73.320 35.480 1.00 0.00 C ATOM 819 CA GLU A 52 78.460 71.060 36.310 1.00 0.00 C ATOM 834 CA ALA A 53 76.860 70.110 39.590 1.00 0.00 C ATOM 844 CA ALA A 54 73.620 68.740 37.950 1.00 0.00 C ATOM 854 CA PHE A 55 75.580 65.500 37.220 1.00 0.00 C ATOM 874 CA GLN A 56 76.750 65.360 40.830 1.00 0.00 C ATOM 891 CA LYS A 57 72.920 65.810 41.900 1.00 0.00 C ATOM 913 CA LEU A 58 72.010 62.950 39.460 1.00 0.00 C ATOM 932 CA MET A 59 74.660 60.800 41.230 1.00 0.00 C ATOM 949 CA SER A 60 73.260 61.960 44.610 1.00 0.00 C ATOM 960 CA ASN A 61 69.910 60.180 43.510 1.00 0.00 C ATOM 974 CA LEU A 62 71.730 56.890 42.980 1.00 0.00 C ATOM 993 CA ASP A 63 73.440 57.640 46.380 1.00 0.00 C ATOM 1005 CA SER A 64 70.080 58.580 48.020 1.00 0.00 C ATOM 1016 CA ASN A 65 68.180 55.990 50.170 1.00 0.00 C ATOM 1030 CA ARG A 66 67.410 52.450 48.780 1.00 0.00 C ATOM 1054 CA ASP A 67 68.270 52.860 45.020 1.00 0.00 C ATOM 1066 CA ASN A 68 68.700 49.270 43.590 1.00 0.00 C ATOM 1080 CA GLU A 69 66.650 48.760 40.500 1.00 0.00 C ATOM 1095 CA VAL A 70 65.510 50.550 37.330 1.00 0.00 C ATOM 1111 CA ASP A 71 62.020 49.580 35.850 1.00 0.00 C ATOM 1123 CA PHE A 72 60.600 51.460 32.770 1.00 0.00 C ATOM 1143 CA GLN A 73 59.320 54.480 34.760 1.00 0.00 C ATOM 1160 CA GLU A 74 62.510 54.740 36.920 1.00 0.00 C ATOM 1175 CA TYR A 75 64.280 54.990 33.600 1.00 0.00 C ATOM 1196 CA CYS A 76 61.870 57.690 32.330 1.00 0.00 C ATOM 1207 CA VAL A 77 61.840 59.620 35.690 1.00 0.00 C ATOM 1223 CA PHE A 78 65.720 60.140 35.550 1.00 0.00 C ATOM 1243 CA LEU A 79 65.560 60.990 31.740 1.00 0.00 C ATOM 1262 CA SER A 80 62.800 63.560 32.720 1.00 0.00 C ATOM 1273 CA CYS A 81 65.250 64.820 35.530 1.00 0.00 C ATOM 1284 CA ILE A 82 68.070 65.420 33.010 1.00 0.00 C ATOM 1303 CA ALA A 83 65.380 66.920 30.640 1.00 0.00 C ATOM 1313 CA MET A 84 63.730 69.220 33.320 1.00 0.00 C ATOM 1330 CA MET A 85 67.250 70.430 34.030 1.00 0.00 C ATOM 1347 CA CYS A 86 67.910 71.220 30.320 1.00 0.00 C ATOM 1358 CA ASN A 87 65.780 70.990 27.080 1.00 0.00 C ATOM 1372 CA GLU A 88 65.650 74.530 25.490 1.00 0.00 C ATOM 1387 CA PHE A 89 65.050 77.180 28.220 1.00 0.00 C ATOM 1407 CA PHE A 90 67.730 79.710 29.120 1.00 0.00 C ATOM 1427 CA GLU A 91 66.600 79.370 32.900 1.00 0.00 C ATOM 1442 CA GLY A 92 68.660 77.250 35.390 1.00 0.00 C ATOM 1449 CA PHE A 93 66.350 75.300 37.660 1.00 0.00 C ATOM 1477 CA PRO A 94 67.270 72.870 40.710 1.00 0.00 C ATOM 1486 CA ALA B 2 76.740 58.760 16.520 1.00 0.00 C ATOM 1496 CA CYS B 3 74.290 59.940 19.300 1.00 0.00 C ATOM 1515 CA PRO B 4 70.550 59.260 18.400 1.00 0.00 C ATOM 1521 CA LEU B 5 68.980 60.430 21.770 1.00 0.00 C ATOM 1540 CA GLU B 6 70.240 63.970 21.300 1.00 0.00 C ATOM 1555 CA LYS B 7 67.920 64.380 18.240 1.00 0.00 C ATOM 1577 CA ALA B 8 65.080 62.270 19.900 1.00 0.00 C ATOM 1587 CA LEU B 9 64.880 64.630 22.870 1.00 0.00 C ATOM 1606 CA ASP B 10 64.950 67.740 20.600 1.00 0.00 C ATOM 1618 CA VAL B 11 61.910 66.110 18.710 1.00 0.00 C ATOM 1634 CA MET B 12 60.140 65.640 22.080 1.00 0.00 C ATOM 1651 CA VAL B 13 60.510 69.380 22.670 1.00 0.00 C ATOM 1667 CA SER B 14 59.640 70.680 19.030 1.00 0.00 C ATOM 1678 CA THR B 15 56.590 68.480 18.520 1.00 0.00 C ATOM 1692 CA PHE B 16 55.170 69.840 21.800 1.00 0.00 C ATOM 1712 CA HIS B 17 56.020 73.430 20.660 1.00 0.00 C ATOM 1729 CA LYS B 18 53.810 72.920 17.590 1.00 0.00 C ATOM 1751 CA TYR B 19 50.820 72.320 19.990 1.00 0.00 C ATOM 1772 CA SER B 20 51.710 75.650 21.770 1.00 0.00 C ATOM 1783 CA GLY B 21 51.530 76.950 18.190 1.00 0.00 C ATOM 1790 CA LYS B 22 47.730 76.510 18.170 1.00 0.00 C ATOM 1812 CA GLU B 23 47.250 79.260 20.740 1.00 0.00 C ATOM 1827 CA GLY B 24 50.330 80.990 22.360 1.00 0.00 C ATOM 1834 CA ASP B 25 50.880 79.490 25.860 1.00 0.00 C ATOM 1846 CA LYS B 26 53.870 77.170 26.520 1.00 0.00 C ATOM 1868 CA PHE B 27 54.910 77.600 30.240 1.00 0.00 C ATOM 1888 CA LYS B 28 52.040 75.060 30.850 1.00 0.00 C ATOM 1910 CA LEU B 29 49.530 73.040 28.670 1.00 0.00 C ATOM 1929 CA ASN B 30 45.740 72.040 29.150 1.00 0.00 C ATOM 1943 CA LYS B 31 44.990 68.560 30.560 1.00 0.00 C ATOM 1965 CA SER B 32 41.960 68.230 28.220 1.00 0.00 C ATOM 1976 CA GLU B 33 44.340 68.750 25.250 1.00 0.00 C ATOM 1991 CA LEU B 34 46.200 65.410 26.040 1.00 0.00 C ATOM 2010 CA LYS B 35 43.580 63.240 24.270 1.00 0.00 C ATOM 2032 CA GLU B 36 44.060 65.530 21.110 1.00 0.00 C ATOM 2047 CA LEU B 37 47.800 66.080 21.590 1.00 0.00 C ATOM 2066 CA LEU B 38 48.280 62.300 21.580 1.00 0.00 C ATOM 2085 CA THR B 39 46.010 61.480 18.530 1.00 0.00 C ATOM 2099 CA ARG B 40 47.360 64.260 16.240 1.00 0.00 C ATOM 2123 CA GLU B 41 50.920 62.660 16.410 1.00 0.00 C ATOM 2138 CA LEU B 42 49.860 59.000 16.900 1.00 0.00 C ATOM 2165 CA PRO B 43 46.320 58.250 15.420 1.00 0.00 C ATOM 2171 CA SER B 44 45.760 54.680 14.060 1.00 0.00 C ATOM 2182 CA PHE B 45 49.460 53.540 14.450 1.00 0.00 C ATOM 2202 CA LEU B 46 48.620 53.590 18.250 1.00 0.00 C ATOM 2221 CA GLY B 47 44.820 53.260 17.820 1.00 0.00 C ATOM 2228 CA LYS B 48 44.850 50.430 15.230 1.00 0.00 C ATOM 2250 CA ARG B 49 43.190 47.340 16.870 1.00 0.00 C ATOM 2274 CA THR B 50 45.340 46.060 19.830 1.00 0.00 C ATOM 2288 CA ASP B 51 44.190 46.790 23.550 1.00 0.00 C ATOM 2300 CA GLU B 52 41.560 49.380 22.160 1.00 0.00 C ATOM 2315 CA ALA B 53 40.600 50.090 25.800 1.00 0.00 C ATOM 2325 CA ALA B 54 44.050 51.500 26.800 1.00 0.00 C ATOM 2335 CA PHE B 55 43.000 54.890 25.190 1.00 0.00 C ATOM 2355 CA GLN B 56 39.880 54.770 27.450 1.00 0.00 C ATOM 2372 CA LYS B 57 42.380 54.330 30.360 1.00 0.00 C ATOM 2394 CA LEU B 58 44.320 57.460 29.200 1.00 0.00 C ATOM 2413 CA MET B 59 40.960 59.460 28.870 1.00 0.00 C ATOM 2430 CA SER B 60 39.670 58.110 32.230 1.00 0.00 C ATOM 2441 CA ASN B 61 42.950 59.480 33.760 1.00 0.00 C ATOM 2455 CA LEU B 62 41.690 62.790 32.340 1.00 0.00 C ATOM 2474 CA ASP B 63 38.210 62.180 33.950 1.00 0.00 C ATOM 2486 CA SER B 64 39.700 61.270 37.330 1.00 0.00 C ATOM 2497 CA ASN B 65 39.710 63.930 40.100 1.00 0.00 C ATOM 2511 CA ARG B 66 41.140 67.490 39.380 1.00 0.00 C ATOM 2535 CA ASP B 67 42.790 67.230 35.890 1.00 0.00 C ATOM 2547 CA ASN B 68 43.230 70.860 34.560 1.00 0.00 C ATOM 2561 CA GLU B 69 46.900 71.290 33.810 1.00 0.00 C ATOM 2576 CA VAL B 70 50.230 69.700 32.580 1.00 0.00 C ATOM 2592 CA ASP B 71 53.850 70.200 33.680 1.00 0.00 C ATOM 2604 CA PHE B 72 56.880 68.720 31.750 1.00 0.00 C ATOM 2624 CA GLN B 73 56.690 65.710 34.120 1.00 0.00 C ATOM 2641 CA GLU B 74 52.830 65.530 33.600 1.00 0.00 C ATOM 2656 CA TYR B 75 53.470 65.010 29.900 1.00 0.00 C ATOM 2677 CA CYS B 76 56.370 62.460 30.520 1.00 0.00 C ATOM 2688 CA VAL B 77 54.640 60.190 33.180 1.00 0.00 C ATOM 2704 CA PHE B 78 51.600 60.000 30.690 1.00 0.00 C ATOM 2724 CA LEU B 79 53.970 59.320 27.790 1.00 0.00 C ATOM 2743 CA SER B 80 55.520 56.640 30.110 1.00 0.00 C ATOM 2754 CA CYS B 81 52.000 55.130 30.640 1.00 0.00 C ATOM 2765 CA ILE B 82 51.690 54.710 26.740 1.00 0.00 C ATOM 2784 CA ALA B 83 55.300 53.330 26.400 1.00 0.00 C ATOM 2794 CA MET B 84 54.970 50.640 29.150 1.00 0.00 C ATOM 2811 CA MET B 85 51.560 49.610 27.430 1.00 0.00 C ATOM 2828 CA CYS B 86 53.300 49.100 24.050 1.00 0.00 C ATOM 2839 CA ASN B 87 57.130 49.040 23.060 1.00 0.00 C ATOM 2853 CA GLU B 88 59.090 46.020 21.710 1.00 0.00 C ATOM 2868 CA PHE B 89 57.850 43.390 24.250 1.00 0.00 C ATOM 2888 CA PHE B 90 55.340 40.920 22.590 1.00 0.00 C ATOM 2908 CA GLU B 91 53.060 40.970 25.780 1.00 0.00 C ATOM 2923 CA GLY B 92 50.020 43.300 26.450 1.00 0.00 C ATOM 2930 CA PHE B 93 50.530 45.420 29.740 1.00 0.00 C ATOM 2958 CA PRO B 94 47.970 47.250 32.030 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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