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*** my_1 ***elNémo ID: 21011507584695516Job options:ID = 21011507584695516 JOBID = my_1 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 my_1 REMARK GENERATED BY TRJCONV TITLE Protein in water t= 700000.00000 step= 350000000 REMARK THIS IS A SIMULATION BOX CRYST1 83.403 83.403 83.403 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 1 CA ALA 2 97.850 40.300 21.970 1.00 0.00 C ATOM 2 CA CYS 3 97.840 38.250 25.170 1.00 0.00 C ATOM 3 CA PRO 4 96.450 39.590 28.610 1.00 0.00 C ATOM 4 CA LEU 5 99.900 40.070 30.110 1.00 0.00 C ATOM 5 CA GLU 6 101.180 41.990 27.090 1.00 0.00 C ATOM 6 CA LYS 7 97.960 44.120 27.340 1.00 0.00 C ATOM 7 CA ALA 8 98.440 44.690 31.130 1.00 0.00 C ATOM 8 CA LEU 9 101.810 46.410 30.230 1.00 0.00 C ATOM 9 CA ASP 10 100.060 48.770 27.720 1.00 0.00 C ATOM 10 CA VAL 11 97.400 49.490 30.550 1.00 0.00 C ATOM 11 CA MET 12 100.080 50.320 33.200 1.00 0.00 C ATOM 12 CA VAL 13 102.040 52.430 30.660 1.00 0.00 C ATOM 13 CA SER 14 98.830 54.310 29.550 1.00 0.00 C ATOM 14 CA THR 15 97.720 55.110 33.080 1.00 0.00 C ATOM 15 CA PHE 16 101.050 57.070 33.940 1.00 0.00 C ATOM 16 CA HIS 17 100.490 59.470 30.990 1.00 0.00 C ATOM 17 CA LYS 18 96.930 60.020 32.060 1.00 0.00 C ATOM 18 CA TYR 19 98.510 62.250 34.780 1.00 0.00 C ATOM 19 CA SER 20 102.010 63.240 33.190 1.00 0.00 C ATOM 20 CA GLY 21 102.700 66.430 31.080 1.00 0.00 C ATOM 21 CA LYS 22 99.890 68.740 32.440 1.00 0.00 C ATOM 22 CA GLU 23 102.140 70.300 35.120 1.00 0.00 C ATOM 23 CA GLY 24 105.330 68.410 34.430 1.00 0.00 C ATOM 24 CA ASP 25 107.470 66.690 31.890 1.00 0.00 C ATOM 25 CA LYS 26 106.650 63.670 29.640 1.00 0.00 C ATOM 26 CA PHE 27 108.050 60.950 31.890 1.00 0.00 C ATOM 27 CA LYS 28 107.520 62.650 35.260 1.00 0.00 C ATOM 28 CA LEU 29 104.990 63.140 38.170 1.00 0.00 C ATOM 29 CA ASN 30 104.970 65.530 41.060 1.00 0.00 C ATOM 30 CA LYS 31 103.490 64.730 44.570 1.00 0.00 C ATOM 31 CA SER 32 100.060 66.450 44.010 1.00 0.00 C ATOM 32 CA GLU 33 99.450 64.520 40.740 1.00 0.00 C ATOM 33 CA LEU 34 100.630 61.200 42.050 1.00 0.00 C ATOM 34 CA LYS 35 97.740 61.770 44.560 1.00 0.00 C ATOM 35 CA GLU 36 95.330 61.730 41.660 1.00 0.00 C ATOM 36 CA LEU 37 96.970 58.540 40.030 1.00 0.00 C ATOM 37 CA LEU 38 96.910 56.740 43.420 1.00 0.00 C ATOM 38 CA THR 39 93.220 57.730 44.370 1.00 0.00 C ATOM 39 CA ARG 40 91.550 57.590 40.940 1.00 0.00 C ATOM 40 CA GLU 41 93.330 54.580 39.330 1.00 0.00 C ATOM 41 CA LEU 42 94.280 52.400 42.390 1.00 0.00 C ATOM 42 CA PRO 43 91.430 52.820 45.120 1.00 0.00 C ATOM 43 CA SER 44 91.500 49.350 46.820 1.00 0.00 C ATOM 44 CA PHE 45 95.160 50.100 48.100 1.00 0.00 C ATOM 45 CA LEU 46 93.770 52.880 50.410 1.00 0.00 C ATOM 46 CA GLY 47 93.040 52.290 54.220 1.00 0.00 C ATOM 47 CA LYS 48 89.950 52.010 56.500 1.00 0.00 C ATOM 48 CA ARG 49 90.000 55.810 57.110 1.00 0.00 C ATOM 49 CA THR 50 90.500 58.710 54.720 1.00 0.00 C ATOM 50 CA ASP 51 93.790 60.440 53.850 1.00 0.00 C ATOM 51 CA GLU 52 94.280 63.600 51.490 1.00 0.00 C ATOM 52 CA ALA 53 98.070 62.950 50.920 1.00 0.00 C ATOM 53 CA ALA 54 98.650 59.030 51.010 1.00 0.00 C ATOM 54 CA PHE 55 102.400 59.260 51.600 1.00 0.00 C ATOM 55 CA GLN 56 105.200 61.130 53.400 1.00 0.00 C ATOM 56 CA LYS 57 108.280 59.240 52.020 1.00 0.00 C ATOM 57 CA LEU 58 106.920 57.090 49.130 1.00 0.00 C ATOM 58 CA MET 59 108.460 58.960 46.150 1.00 0.00 C ATOM 59 CA SER 60 112.010 58.690 47.590 1.00 0.00 C ATOM 60 CA ASN 61 111.980 54.920 48.470 1.00 0.00 C ATOM 61 CA LEU 62 112.060 54.060 44.680 1.00 0.00 C ATOM 62 CA ASP 63 115.600 55.100 43.970 1.00 0.00 C ATOM 63 CA SER 64 118.920 55.820 45.690 1.00 0.00 C ATOM 64 CA ASN 65 118.510 59.480 44.300 1.00 0.00 C ATOM 65 CA ARG 66 115.980 60.440 46.990 1.00 0.00 C ATOM 66 CA ASP 67 114.650 63.470 45.070 1.00 0.00 C ATOM 67 CA ASN 68 110.900 63.340 46.090 1.00 0.00 C ATOM 68 CA GLU 69 109.850 63.320 42.380 1.00 0.00 C ATOM 69 CA VAL 70 108.850 60.380 40.080 1.00 0.00 C ATOM 70 CA ASP 71 110.220 59.250 36.790 1.00 0.00 C ATOM 71 CA PHE 72 108.590 56.550 34.610 1.00 0.00 C ATOM 72 CA GLN 73 111.670 54.430 35.650 1.00 0.00 C ATOM 73 CA GLU 74 110.480 55.060 39.330 1.00 0.00 C ATOM 74 CA TYR 75 106.950 54.060 38.390 1.00 0.00 C ATOM 75 CA CYS 76 107.940 50.650 36.910 1.00 0.00 C ATOM 76 CA VAL 77 109.790 49.690 40.130 1.00 0.00 C ATOM 77 CA PHE 78 106.700 51.040 42.000 1.00 0.00 C ATOM 78 CA LEU 79 103.950 49.270 40.000 1.00 0.00 C ATOM 79 CA SER 80 106.120 45.990 40.370 1.00 0.00 C ATOM 80 CA CYS 81 105.990 46.270 44.180 1.00 0.00 C ATOM 81 CA ILE 82 102.150 46.920 44.020 1.00 0.00 C ATOM 82 CA ALA 83 101.990 43.500 42.230 1.00 0.00 C ATOM 83 CA MET 84 104.330 42.010 44.910 1.00 0.00 C ATOM 84 CA MET 85 101.920 43.150 47.690 1.00 0.00 C ATOM 85 CA CYS 86 99.110 41.690 45.530 1.00 0.00 C ATOM 86 CA ASN 87 100.830 38.200 45.600 1.00 0.00 C ATOM 87 CA GLU 88 100.340 38.550 49.550 1.00 0.00 C ATOM 88 CA PHE 89 96.440 38.610 49.230 1.00 0.00 C ATOM 89 CA PHE 90 96.090 36.710 45.780 1.00 0.00 C ATOM 90 CA GLU 91 95.130 32.970 45.830 1.00 0.00 C ATOM 91 CA GLY 92 93.580 32.130 42.390 1.00 0.00 C ATOM 92 CA PHE 93 91.980 33.110 39.070 1.00 0.00 C ATOM 93 CA PRO 94 88.660 32.370 37.350 1.00 0.00 C ATOM 94 CA ALA 2 87.400 49.000 40.700 1.00 0.00 C ATOM 95 CA CYS 3 89.870 50.410 38.040 1.00 0.00 C ATOM 96 CA PRO 4 91.640 49.320 34.710 1.00 0.00 C ATOM 97 CA LEU 5 94.950 49.180 36.580 1.00 0.00 C ATOM 98 CA GLU 6 93.670 47.020 39.450 1.00 0.00 C ATOM 99 CA LYS 7 92.310 44.670 36.630 1.00 0.00 C ATOM 100 CA ALA 8 95.760 44.710 34.830 1.00 0.00 C ATOM 101 CA LEU 9 97.590 43.890 38.170 1.00 0.00 C ATOM 102 CA ASP 10 95.270 40.780 38.440 1.00 0.00 C ATOM 103 CA VAL 11 96.940 39.400 35.270 1.00 0.00 C ATOM 104 CA MET 12 100.510 40.290 36.400 1.00 0.00 C ATOM 105 CA VAL 13 100.040 38.040 39.530 1.00 0.00 C ATOM 106 CA SER 14 97.750 35.430 37.750 1.00 0.00 C ATOM 107 CA THR 15 100.610 34.540 35.280 1.00 0.00 C ATOM 108 CA PHE 16 103.130 34.240 38.180 1.00 0.00 C ATOM 109 CA HIS 17 100.510 32.020 40.010 1.00 0.00 C ATOM 110 CA LYS 18 99.670 29.870 36.950 1.00 0.00 C ATOM 111 CA TYR 19 103.230 28.720 36.280 1.00 0.00 C ATOM 112 CA SER 20 104.770 28.840 39.900 1.00 0.00 C ATOM 113 CA GLY 21 104.130 25.840 42.190 1.00 0.00 C ATOM 114 CA LYS 22 105.510 23.070 40.070 1.00 0.00 C ATOM 115 CA GLU 23 109.160 22.950 41.080 1.00 0.00 C ATOM 116 CA GLY 24 108.780 25.930 43.590 1.00 0.00 C ATOM 117 CA ASP 25 106.150 27.780 45.860 1.00 0.00 C ATOM 118 CA LYS 26 103.760 30.610 44.600 1.00 0.00 C ATOM 119 CA PHE 27 106.340 33.370 45.320 1.00 0.00 C ATOM 120 CA LYS 28 109.300 31.860 43.380 1.00 0.00 C ATOM 121 CA LEU 29 109.660 30.940 39.650 1.00 0.00 C ATOM 122 CA ASN 30 112.320 28.210 38.750 1.00 0.00 C ATOM 123 CA LYS 31 114.340 28.060 35.450 1.00 0.00 C ATOM 124 CA SER 32 111.670 25.800 33.800 1.00 0.00 C ATOM 125 CA GLU 33 108.650 27.660 35.460 1.00 0.00 C ATOM 126 CA LEU 34 109.600 31.120 34.350 1.00 0.00 C ATOM 127 CA LYS 35 110.220 29.560 30.840 1.00 0.00 C ATOM 128 CA GLU 36 106.530 28.570 30.620 1.00 0.00 C ATOM 129 CA LEU 37 105.360 32.150 31.390 1.00 0.00 C ATOM 130 CA LEU 38 107.800 33.940 28.970 1.00 0.00 C ATOM 131 CA THR 39 106.920 31.340 26.290 1.00 0.00 C ATOM 132 CA ARG 40 103.160 31.320 26.570 1.00 0.00 C ATOM 133 CA GLU 41 101.960 34.720 27.900 1.00 0.00 C ATOM 134 CA LEU 42 104.540 37.190 26.290 1.00 0.00 C ATOM 135 CA PRO 43 105.260 35.850 22.700 1.00 0.00 C ATOM 136 CA SER 44 105.730 39.410 21.240 1.00 0.00 C ATOM 137 CA PHE 45 108.830 39.730 23.440 1.00 0.00 C ATOM 138 CA LEU 46 110.480 36.350 22.390 1.00 0.00 C ATOM 139 CA GLY 47 113.600 37.580 20.380 1.00 0.00 C ATOM 140 CA LYS 48 116.140 36.440 17.740 1.00 0.00 C ATOM 141 CA ARG 49 117.240 33.050 19.390 1.00 0.00 C ATOM 142 CA THR 50 115.140 30.120 21.040 1.00 0.00 C ATOM 143 CA ASP 51 118.140 28.000 22.210 1.00 0.00 C ATOM 144 CA GLU 52 119.210 26.960 25.790 1.00 0.00 C ATOM 145 CA ALA 53 122.260 29.220 25.930 1.00 0.00 C ATOM 146 CA ALA 54 120.170 32.330 25.200 1.00 0.00 C ATOM 147 CA PHE 55 117.730 31.220 27.920 1.00 0.00 C ATOM 148 CA GLN 56 120.640 30.470 30.390 1.00 0.00 C ATOM 149 CA LYS 57 122.200 33.960 29.770 1.00 0.00 C ATOM 150 CA LEU 58 118.750 35.440 30.570 1.00 0.00 C ATOM 151 CA MET 59 118.010 33.420 33.720 1.00 0.00 C ATOM 152 CA SER 60 121.710 33.930 35.150 1.00 0.00 C ATOM 153 CA ASN 61 121.070 37.850 34.820 1.00 0.00 C ATOM 154 CA LEU 62 117.470 37.690 36.300 1.00 0.00 C ATOM 155 CA ASP 63 118.720 35.960 39.570 1.00 0.00 C ATOM 156 CA SER 64 120.820 37.480 42.430 1.00 0.00 C ATOM 157 CA ASN 65 122.210 34.030 43.050 1.00 0.00 C ATOM 158 CA ARG 66 122.690 32.960 39.360 1.00 0.00 C ATOM 159 CA ASP 67 121.490 29.620 40.950 1.00 0.00 C ATOM 160 CA ASN 68 118.410 28.830 38.760 1.00 0.00 C ATOM 161 CA GLU 69 115.600 30.790 40.670 1.00 0.00 C ATOM 162 CA VAL 70 113.830 34.220 40.940 1.00 0.00 C ATOM 163 CA ASP 71 111.660 35.450 43.980 1.00 0.00 C ATOM 164 CA PHE 72 108.860 38.010 43.220 1.00 0.00 C ATOM 165 CA GLN 73 111.260 40.620 44.470 1.00 0.00 C ATOM 166 CA GLU 74 113.920 39.490 41.930 1.00 0.00 C ATOM 167 CA TYR 75 111.320 39.240 39.100 1.00 0.00 C ATOM 168 CA CYS 76 110.170 42.840 39.970 1.00 0.00 C ATOM 169 CA VAL 77 113.250 43.850 37.770 1.00 0.00 C ATOM 170 CA PHE 78 112.160 41.870 34.630 1.00 0.00 C ATOM 171 CA LEU 79 108.530 43.150 34.920 1.00 0.00 C ATOM 172 CA SER 80 109.870 46.620 35.260 1.00 0.00 C ATOM 173 CA CYS 81 112.320 46.310 32.280 1.00 0.00 C ATOM 174 CA ILE 82 109.710 45.050 29.790 1.00 0.00 C ATOM 175 CA ALA 83 107.280 47.830 30.990 1.00 0.00 C ATOM 176 CA MET 84 109.960 50.350 29.960 1.00 0.00 C ATOM 177 CA MET 85 110.500 48.720 26.570 1.00 0.00 C ATOM 178 CA CYS 86 106.740 48.970 25.720 1.00 0.00 C ATOM 179 CA ASN 87 106.830 52.670 26.750 1.00 0.00 C ATOM 180 CA GLU 88 109.400 53.270 24.020 1.00 0.00 C ATOM 181 CA PHE 89 106.830 51.530 21.510 1.00 0.00 C ATOM 182 CA PHE 90 103.930 53.670 23.000 1.00 0.00 C ATOM 183 CA GLU 91 104.330 56.490 20.490 1.00 0.00 C ATOM 184 CA GLY 92 106.250 56.780 17.150 1.00 0.00 C ATOM 185 CA PHE 93 109.380 58.910 16.800 1.00 0.00 C ATOM 186 CA PRO 94 109.070 61.960 14.220 1.00 0.00 C ATOM 187 CA TYR 1893 89.860 49.020 51.450 1.00 0.00 C ATOM 188 CA ARG 1894 92.820 47.880 53.470 1.00 0.00 C ATOM 189 CA LYS 1895 92.550 47.380 57.240 1.00 0.00 C ATOM 190 CA LEU 1896 95.830 49.280 58.130 1.00 0.00 C ATOM 191 CA GLN 1897 96.930 52.660 56.630 1.00 0.00 C ATOM 192 CA ARG 1898 99.850 53.330 54.140 1.00 0.00 C ATOM 193 CA GLU 1899 101.140 49.750 53.470 1.00 0.00 C ATOM 194 CA LEU 1900 102.620 50.780 50.050 1.00 0.00 C ATOM 195 CA GLU 1901 105.070 53.100 51.780 1.00 0.00 C ATOM 196 CA ASP 1902 106.170 49.950 53.780 1.00 0.00 C ATOM 197 CA ALA 1903 105.980 47.300 50.900 1.00 0.00 C ATOM 198 CA THR 1904 108.460 49.580 48.920 1.00 0.00 C ATOM 199 CA GLU 1905 111.200 48.580 51.630 1.00 0.00 C ATOM 200 CA THR 1906 113.570 47.270 48.850 1.00 0.00 C ATOM 201 CA ALA 1907 112.640 49.180 45.610 1.00 0.00 C ATOM 202 CA ASP 1908 115.820 51.440 45.410 1.00 0.00 C ATOM 203 CA ALA 1909 117.800 48.130 45.250 1.00 0.00 C ATOM 204 CA MET 1910 115.530 47.230 42.200 1.00 0.00 C ATOM 205 CA ASN 1911 116.430 50.700 40.710 1.00 0.00 C ATOM 206 CA ARG 1912 120.150 49.590 41.070 1.00 0.00 C ATOM 207 CA GLU 1913 119.370 46.600 38.780 1.00 0.00 C ATOM 208 CA VAL 1914 116.790 48.110 36.380 1.00 0.00 C ATOM 209 CA SER 1915 119.730 50.530 35.600 1.00 0.00 C ATOM 210 CA SER 1916 121.510 47.400 34.210 1.00 0.00 C ATOM 211 CA LEU 1917 118.910 44.910 32.850 1.00 0.00 C ATOM 212 CA LYS 1918 117.160 47.670 30.790 1.00 0.00 C ATOM 213 CA ASN 1919 120.370 48.250 28.770 1.00 0.00 C ATOM 214 CA LYS 1920 121.490 44.510 28.660 1.00 0.00 C ATOM 215 CA LEU 1921 118.150 43.980 26.880 1.00 0.00 C ATOM 216 CA ARG 1922 118.220 47.150 24.560 1.00 0.00 C ATOM 217 CA ARG 1923 121.910 46.640 23.440 1.00 0.00 C ATOM 218 CA GLY 1924 121.390 42.970 22.560 1.00 0.00 C ATOM 219 CA ASP 1925 123.390 41.370 25.460 1.00 0.00 C ATOM 220 CA LEU 1926 120.230 39.200 25.990 1.00 0.00 C ATOM 221 CA PRO 1927 118.930 37.950 22.520 1.00 0.00 C ATOM 222 CA PHE 1928 116.470 35.490 24.120 1.00 0.00 C ATOM 223 CA VAL 1929 114.270 38.670 24.530 1.00 0.00 C ATOM 224 CA VAL 1930 113.890 41.550 22.030 1.00 0.00 C ATOM 225 CA PRO 1931 116.050 44.700 22.540 1.00 0.00 C ATOM 226 CA ARG 1932 113.090 46.900 21.450 1.00 0.00 C ATOM 227 CA ARG 1933 109.290 46.360 20.570 1.00 0.00 C ATOM 228 CA MET 1934 108.100 46.400 16.980 1.00 0.00 C ATOM 229 CA ALA 1935 105.050 45.550 14.680 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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