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*** with_ca_2 ***elNémo ID: 210115080233111888Job options:ID = 210115080233111888 JOBID = with_ca_2 USERID = unknown PRIVAT = 0 NMODES = 5 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 12 CAONLY = 0 Input data for this run:HEADER with_ca_2 REMARK GENERATED BY TRJCONV TITLE Protein in water t= 700000.00000 step= 350000000 REMARK THIS IS A SIMULATION BOX CRYST1 89.269 89.269 89.269 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 1 CA ALA 2 -48.590 104.680 89.720 1.00 0.00 C ATOM 2 CA CYS 3 -51.360 102.020 89.640 1.00 0.00 C ATOM 3 CA PRO 4 -50.840 98.780 87.500 1.00 0.00 C ATOM 4 CA LEU 5 -53.100 99.620 84.480 1.00 0.00 C ATOM 5 CA GLU 6 -52.140 103.230 84.070 1.00 0.00 C ATOM 6 CA LYS 7 -48.420 102.190 84.460 1.00 0.00 C ATOM 7 CA ALA 8 -48.990 99.470 81.810 1.00 0.00 C ATOM 8 CA LEU 9 -50.460 101.720 79.040 1.00 0.00 C ATOM 9 CA ASP 10 -47.270 103.950 79.250 1.00 0.00 C ATOM 10 CA VAL 11 -45.300 100.790 77.930 1.00 0.00 C ATOM 11 CA MET 12 -48.120 100.100 75.470 1.00 0.00 C ATOM 12 CA VAL 13 -47.960 103.650 74.000 1.00 0.00 C ATOM 13 CA SER 14 -44.090 103.730 74.340 1.00 0.00 C ATOM 14 CA THR 15 -44.000 100.590 72.070 1.00 0.00 C ATOM 15 CA PHE 16 -45.660 102.210 69.160 1.00 0.00 C ATOM 16 CA HIS 17 -43.010 105.010 69.170 1.00 0.00 C ATOM 17 CA LYS 18 -40.180 102.470 69.840 1.00 0.00 C ATOM 18 CA TYR 19 -40.900 100.940 66.420 1.00 0.00 C ATOM 19 CA SER 20 -42.900 103.450 64.490 1.00 0.00 C ATOM 20 CA GLY 21 -39.740 105.280 63.210 1.00 0.00 C ATOM 21 CA LYS 22 -37.050 102.600 62.470 1.00 0.00 C ATOM 22 CA GLU 23 -37.950 102.810 58.760 1.00 0.00 C ATOM 23 CA GLY 24 -39.580 105.350 56.470 1.00 0.00 C ATOM 24 CA ASP 25 -41.870 107.950 58.160 1.00 0.00 C ATOM 25 CA LYS 26 -41.690 108.440 62.020 1.00 0.00 C ATOM 26 CA PHE 27 -45.510 108.520 62.350 1.00 0.00 C ATOM 27 CA LYS 28 -46.830 104.920 61.210 1.00 0.00 C ATOM 28 CA LEU 29 -45.790 101.190 61.790 1.00 0.00 C ATOM 29 CA ASN 30 -45.130 99.190 58.580 1.00 0.00 C ATOM 30 CA LYS 31 -44.730 95.280 58.200 1.00 0.00 C ATOM 31 CA SER 32 -40.990 95.410 59.190 1.00 0.00 C ATOM 32 CA GLU 33 -41.410 97.610 62.310 1.00 0.00 C ATOM 33 CA LEU 34 -44.190 95.230 63.330 1.00 0.00 C ATOM 34 CA LYS 35 -41.690 92.440 62.560 1.00 0.00 C ATOM 35 CA GLU 36 -39.180 94.170 64.870 1.00 0.00 C ATOM 36 CA LEU 37 -41.840 94.540 67.680 1.00 0.00 C ATOM 37 CA LEU 38 -43.090 90.970 67.330 1.00 0.00 C ATOM 38 CA THR 39 -39.440 89.580 67.710 1.00 0.00 C ATOM 39 CA ARG 40 -37.620 91.890 70.370 1.00 0.00 C ATOM 40 CA GLU 41 -40.760 93.120 72.240 1.00 0.00 C ATOM 41 CA LEU 42 -43.540 90.440 72.300 1.00 0.00 C ATOM 42 CA PRO 43 -41.500 87.240 71.650 1.00 0.00 C ATOM 43 CA SER 44 -43.990 84.720 73.410 1.00 0.00 C ATOM 44 CA PHE 45 -46.720 84.990 70.630 1.00 0.00 C ATOM 45 CA LEU 46 -45.980 85.430 66.820 1.00 0.00 C ATOM 46 CA GLY 47 -42.160 86.220 66.480 1.00 0.00 C ATOM 47 CA LYS 48 -41.200 82.520 65.970 1.00 0.00 C ATOM 48 CA ARG 49 -43.650 82.420 62.980 1.00 0.00 C ATOM 49 CA THR 50 -43.080 83.170 59.240 1.00 0.00 C ATOM 50 CA ASP 51 -46.480 82.230 57.670 1.00 0.00 C ATOM 51 CA GLU 52 -49.040 84.540 55.980 1.00 0.00 C ATOM 52 CA ALA 53 -51.710 84.000 58.700 1.00 0.00 C ATOM 53 CA ALA 54 -49.570 85.290 61.770 1.00 0.00 C ATOM 54 CA PHE 55 -49.710 89.060 61.360 1.00 0.00 C ATOM 55 CA GLN 56 -49.920 90.170 57.660 1.00 0.00 C ATOM 56 CA LYS 57 -53.830 90.060 57.650 1.00 0.00 C ATOM 57 CA LEU 58 -54.280 91.980 60.890 1.00 0.00 C ATOM 58 CA MET 59 -52.230 94.760 59.100 1.00 0.00 C ATOM 59 CA SER 60 -55.100 95.200 56.530 1.00 0.00 C ATOM 60 CA ASN 61 -58.490 94.220 58.180 1.00 0.00 C ATOM 61 CA LEU 62 -57.740 97.070 60.610 1.00 0.00 C ATOM 62 CA ASP 63 -56.810 99.640 57.910 1.00 0.00 C ATOM 63 CA SER 64 -58.940 102.820 57.890 1.00 0.00 C ATOM 64 CA ASN 65 -57.430 104.680 54.920 1.00 0.00 C ATOM 65 CA ARG 66 -56.010 102.300 52.140 1.00 0.00 C ATOM 66 CA ASP 67 -52.240 102.180 52.760 1.00 0.00 C ATOM 67 CA ASN 68 -51.300 98.920 54.610 1.00 0.00 C ATOM 68 CA GLU 69 -49.410 100.900 57.290 1.00 0.00 C ATOM 69 CA VAL 70 -50.710 100.690 60.860 1.00 0.00 C ATOM 70 CA ASP 71 -51.590 104.160 62.290 1.00 0.00 C ATOM 71 CA PHE 72 -51.550 104.870 65.980 1.00 0.00 C ATOM 72 CA GLN 73 -55.420 104.110 66.260 1.00 0.00 C ATOM 73 CA GLU 74 -55.150 100.870 64.190 1.00 0.00 C ATOM 74 CA TYR 75 -52.250 99.620 66.530 1.00 0.00 C ATOM 75 CA CYS 76 -54.490 100.330 69.560 1.00 0.00 C ATOM 76 CA VAL 77 -56.920 97.590 68.150 1.00 0.00 C ATOM 77 CA PHE 78 -53.900 95.310 66.980 1.00 0.00 C ATOM 78 CA LEU 79 -52.650 95.040 70.640 1.00 0.00 C ATOM 79 CA SER 80 -56.250 94.650 72.050 1.00 0.00 C ATOM 80 CA CYS 81 -56.930 91.690 69.610 1.00 0.00 C ATOM 81 CA ILE 82 -53.740 90.050 71.170 1.00 0.00 C ATOM 82 CA ALA 83 -55.400 90.550 74.550 1.00 0.00 C ATOM 83 CA MET 84 -58.250 88.110 73.500 1.00 0.00 C ATOM 84 CA MET 85 -55.550 85.720 72.380 1.00 0.00 C ATOM 85 CA CYS 86 -53.560 86.210 75.590 1.00 0.00 C ATOM 86 CA ASN 87 -56.760 85.710 77.740 1.00 0.00 C ATOM 87 CA GLU 88 -57.140 82.290 76.130 1.00 0.00 C ATOM 88 CA PHE 89 -53.820 81.290 77.750 1.00 0.00 C ATOM 89 CA PHE 90 -55.380 82.580 81.090 1.00 0.00 C ATOM 90 CA GLU 91 -59.000 81.220 80.970 1.00 0.00 C ATOM 91 CA GLY 92 -60.910 81.780 77.650 1.00 0.00 C ATOM 92 CA PHE 93 -64.550 82.090 76.640 1.00 0.00 C ATOM 93 CA PRO 94 -67.300 80.480 74.530 1.00 0.00 C ATOM 94 CA ALA 2 -41.240 87.680 80.270 1.00 0.00 C ATOM 95 CA CYS 3 -40.500 91.030 78.310 1.00 0.00 C ATOM 96 CA PRO 4 -42.120 94.200 79.590 1.00 0.00 C ATOM 97 CA LEU 5 -44.840 94.490 77.100 1.00 0.00 C ATOM 98 CA GLU 6 -45.630 90.820 77.830 1.00 0.00 C ATOM 99 CA LYS 7 -45.960 91.690 81.550 1.00 0.00 C ATOM 100 CA ALA 8 -48.040 94.740 80.660 1.00 0.00 C ATOM 101 CA LEU 9 -50.320 92.660 78.380 1.00 0.00 C ATOM 102 CA ASP 10 -50.940 90.190 81.210 1.00 0.00 C ATOM 103 CA VAL 11 -51.720 93.430 83.280 1.00 0.00 C ATOM 104 CA MET 12 -54.160 94.610 80.470 1.00 0.00 C ATOM 105 CA VAL 13 -55.890 91.110 80.530 1.00 0.00 C ATOM 106 CA SER 14 -56.030 90.140 84.180 1.00 0.00 C ATOM 107 CA THR 15 -57.380 93.590 85.150 1.00 0.00 C ATOM 108 CA PHE 16 -60.690 92.150 83.740 1.00 0.00 C ATOM 109 CA HIS 17 -60.680 89.130 86.070 1.00 0.00 C ATOM 110 CA LYS 18 -59.690 91.320 89.110 1.00 0.00 C ATOM 111 CA TYR 19 -62.990 93.370 89.140 1.00 0.00 C ATOM 112 CA SER 20 -65.290 91.430 86.580 1.00 0.00 C ATOM 113 CA GLY 21 -67.110 89.670 89.410 1.00 0.00 C ATOM 114 CA LYS 22 -66.590 92.300 92.190 1.00 0.00 C ATOM 115 CA GLU 23 -70.350 92.820 92.470 1.00 0.00 C ATOM 116 CA GLY 24 -70.790 89.220 91.330 1.00 0.00 C ATOM 117 CA ASP 25 -71.270 87.850 87.700 1.00 0.00 C ATOM 118 CA LYS 26 -67.750 87.480 86.120 1.00 0.00 C ATOM 119 CA PHE 27 -68.760 87.490 82.380 1.00 0.00 C ATOM 120 CA LYS 28 -68.690 91.310 82.430 1.00 0.00 C ATOM 121 CA LEU 29 -67.730 94.650 84.050 1.00 0.00 C ATOM 122 CA ASN 30 -70.650 96.820 85.430 1.00 0.00 C ATOM 123 CA LYS 31 -70.730 100.540 86.220 1.00 0.00 C ATOM 124 CA SER 32 -69.650 100.260 89.920 1.00 0.00 C ATOM 125 CA GLU 33 -66.730 97.860 88.740 1.00 0.00 C ATOM 126 CA LEU 34 -65.680 100.320 85.950 1.00 0.00 C ATOM 127 CA LYS 35 -65.770 103.270 88.470 1.00 0.00 C ATOM 128 CA GLU 36 -63.400 101.350 90.870 1.00 0.00 C ATOM 129 CA LEU 37 -61.230 99.950 87.910 1.00 0.00 C ATOM 130 CA LEU 38 -60.800 103.670 86.640 1.00 0.00 C ATOM 131 CA THR 39 -59.970 104.690 90.260 1.00 0.00 C ATOM 132 CA ARG 40 -57.850 101.800 91.840 1.00 0.00 C ATOM 133 CA GLU 41 -56.300 100.510 88.610 1.00 0.00 C ATOM 134 CA LEU 42 -56.470 103.330 85.910 1.00 0.00 C ATOM 135 CA PRO 43 -56.900 106.690 87.740 1.00 0.00 C ATOM 136 CA SER 44 -56.510 109.000 84.720 1.00 0.00 C ATOM 137 CA PHE 45 -60.210 108.510 83.560 1.00 0.00 C ATOM 138 CA LEU 46 -62.100 109.030 86.890 1.00 0.00 C ATOM 139 CA GLY 47 -60.070 109.080 90.240 1.00 0.00 C ATOM 140 CA LYS 48 -57.430 111.630 89.040 1.00 0.00 C ATOM 141 CA ARG 49 -59.950 114.270 87.770 1.00 0.00 C ATOM 142 CA THR 50 -62.750 116.430 89.220 1.00 0.00 C ATOM 143 CA ASP 51 -65.710 114.930 87.280 1.00 0.00 C ATOM 144 CA GLU 52 -67.410 112.210 85.180 1.00 0.00 C ATOM 145 CA ALA 53 -66.960 113.890 81.760 1.00 0.00 C ATOM 146 CA ALA 54 -64.020 111.590 80.690 1.00 0.00 C ATOM 147 CA PHE 55 -66.020 108.440 81.620 1.00 0.00 C ATOM 148 CA GLN 56 -69.020 109.830 79.720 1.00 0.00 C ATOM 149 CA LYS 57 -66.900 110.420 76.490 1.00 0.00 C ATOM 150 CA LEU 58 -65.040 107.170 76.870 1.00 0.00 C ATOM 151 CA MET 59 -68.530 105.540 76.960 1.00 0.00 C ATOM 152 CA SER 60 -69.930 107.480 73.900 1.00 0.00 C ATOM 153 CA ASN 61 -67.140 106.000 71.750 1.00 0.00 C ATOM 154 CA LEU 62 -66.840 102.460 73.380 1.00 0.00 C ATOM 155 CA ASP 63 -70.540 101.490 72.660 1.00 0.00 C ATOM 156 CA SER 64 -73.540 102.710 70.550 1.00 0.00 C ATOM 157 CA ASN 65 -75.900 101.390 73.370 1.00 0.00 C ATOM 158 CA ARG 66 -76.190 103.090 76.870 1.00 0.00 C ATOM 159 CA ASP 67 -75.820 100.040 79.080 1.00 0.00 C ATOM 160 CA ASN 68 -72.690 101.120 81.100 1.00 0.00 C ATOM 161 CA GLU 69 -71.670 97.350 80.990 1.00 0.00 C ATOM 162 CA VAL 70 -68.340 95.960 79.280 1.00 0.00 C ATOM 163 CA ASP 71 -68.140 92.220 78.250 1.00 0.00 C ATOM 164 CA PHE 72 -64.780 90.840 76.930 1.00 0.00 C ATOM 165 CA GLN 73 -65.480 91.480 73.160 1.00 0.00 C ATOM 166 CA GLU 74 -66.250 95.050 74.210 1.00 0.00 C ATOM 167 CA TYR 75 -63.330 94.920 76.770 1.00 0.00 C ATOM 168 CA CYS 76 -60.980 94.550 73.640 1.00 0.00 C ATOM 169 CA VAL 77 -62.710 97.750 72.220 1.00 0.00 C ATOM 170 CA PHE 78 -62.130 99.310 75.740 1.00 0.00 C ATOM 171 CA LEU 79 -58.240 98.570 75.730 1.00 0.00 C ATOM 172 CA SER 80 -58.050 100.590 72.450 1.00 0.00 C ATOM 173 CA CYS 81 -60.050 103.660 73.450 1.00 0.00 C ATOM 174 CA ILE 82 -58.240 104.050 76.860 1.00 0.00 C ATOM 175 CA ALA 83 -54.810 103.620 75.180 1.00 0.00 C ATOM 176 CA MET 84 -55.800 106.440 72.710 1.00 0.00 C ATOM 177 CA MET 85 -57.020 108.520 75.680 1.00 0.00 C ATOM 178 CA CYS 86 -53.470 107.860 77.220 1.00 0.00 C ATOM 179 CA ASN 87 -51.690 108.930 73.910 1.00 0.00 C ATOM 180 CA GLU 88 -52.510 112.650 74.790 1.00 0.00 C ATOM 181 CA PHE 89 -50.400 112.500 78.080 1.00 0.00 C ATOM 182 CA PHE 90 -47.770 109.750 77.660 1.00 0.00 C ATOM 183 CA GLU 91 -44.940 110.810 75.220 1.00 0.00 C ATOM 184 CA GLY 92 -41.880 109.180 73.570 1.00 0.00 C ATOM 185 CA PHE 93 -40.010 106.000 74.970 1.00 0.00 C ATOM 186 CA PRO 94 -37.060 105.090 77.410 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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