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*** with_ca_3_2 ***elNémo ID: 210115080320114021Job options:ID = 210115080320114021 JOBID = with_ca_3_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_3_2 REMARK GENERATED BY TRJCONV TITLE Protein in water t= 900000.00000 step= 450000000 REMARK THIS IS A SIMULATION BOX CRYST1 89.183 89.183 89.183 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 1 CA ALA 2 229.950 265.310 96.520 1.00 0.00 C ATOM 2 CA CYS 3 229.670 262.700 99.390 1.00 0.00 C ATOM 3 CA PRO 4 226.410 261.130 100.830 1.00 0.00 C ATOM 4 CA LEU 5 225.750 263.670 103.660 1.00 0.00 C ATOM 5 CA GLU 6 226.830 266.680 101.500 1.00 0.00 C ATOM 6 CA LYS 7 223.960 265.650 99.180 1.00 0.00 C ATOM 7 CA ALA 8 221.400 264.890 102.000 1.00 0.00 C ATOM 8 CA LEU 9 222.170 268.480 103.070 1.00 0.00 C ATOM 9 CA ASP 10 221.480 269.640 99.370 1.00 0.00 C ATOM 10 CA VAL 11 217.990 267.960 99.260 1.00 0.00 C ATOM 11 CA MET 12 217.270 268.860 102.920 1.00 0.00 C ATOM 12 CA VAL 13 217.910 272.660 102.140 1.00 0.00 C ATOM 13 CA SER 14 216.180 272.510 98.650 1.00 0.00 C ATOM 14 CA THR 15 212.970 271.230 100.360 1.00 0.00 C ATOM 15 CA PHE 16 212.780 274.380 102.400 1.00 0.00 C ATOM 16 CA HIS 17 212.890 276.290 99.100 1.00 0.00 C ATOM 17 CA LYS 18 209.950 273.990 97.870 1.00 0.00 C ATOM 18 CA TYR 19 207.330 275.150 100.350 1.00 0.00 C ATOM 19 CA SER 20 208.650 278.320 102.170 1.00 0.00 C ATOM 20 CA GLY 21 207.050 281.000 99.770 1.00 0.00 C ATOM 21 CA LYS 22 203.870 278.970 99.080 1.00 0.00 C ATOM 22 CA GLU 23 201.730 281.710 100.950 1.00 0.00 C ATOM 23 CA GLY 24 204.250 284.530 100.290 1.00 0.00 C ATOM 24 CA ASP 25 207.520 285.500 102.020 1.00 0.00 C ATOM 25 CA LYS 26 209.980 282.590 100.990 1.00 0.00 C ATOM 26 CA PHE 27 212.720 283.530 103.690 1.00 0.00 C ATOM 27 CA LYS 28 210.510 281.590 106.370 1.00 0.00 C ATOM 28 CA LEU 29 208.200 278.750 106.660 1.00 0.00 C ATOM 29 CA ASN 30 204.580 279.550 108.130 1.00 0.00 C ATOM 30 CA LYS 31 201.710 277.300 109.370 1.00 0.00 C ATOM 31 CA SER 32 200.080 276.410 106.040 1.00 0.00 C ATOM 32 CA GLU 33 203.620 275.630 104.600 1.00 0.00 C ATOM 33 CA LEU 34 204.770 273.640 107.710 1.00 0.00 C ATOM 34 CA LYS 35 201.430 271.810 107.230 1.00 0.00 C ATOM 35 CA GLU 36 202.590 270.780 103.760 1.00 0.00 C ATOM 36 CA LEU 37 206.210 269.950 104.780 1.00 0.00 C ATOM 37 CA LEU 38 205.090 267.480 107.440 1.00 0.00 C ATOM 38 CA THR 39 202.080 265.960 105.530 1.00 0.00 C ATOM 39 CA ARG 40 203.940 265.510 102.030 1.00 0.00 C ATOM 40 CA GLU 41 207.740 265.370 102.870 1.00 0.00 C ATOM 41 CA LEU 42 207.580 263.360 106.160 1.00 0.00 C ATOM 42 CA PRO 43 204.640 260.880 105.970 1.00 0.00 C ATOM 43 CA SER 44 206.300 257.970 108.040 1.00 0.00 C ATOM 44 CA PHE 45 206.780 260.440 110.970 1.00 0.00 C ATOM 45 CA LEU 46 203.090 261.290 110.760 1.00 0.00 C ATOM 46 CA GLY 47 202.320 257.480 110.840 1.00 0.00 C ATOM 47 CA LYS 48 198.540 256.610 110.080 1.00 0.00 C ATOM 48 CA ARG 49 197.310 260.240 110.170 1.00 0.00 C ATOM 49 CA THR 50 196.660 262.950 107.560 1.00 0.00 C ATOM 50 CA ASP 51 195.040 265.960 109.360 1.00 0.00 C ATOM 51 CA GLU 52 195.570 269.340 111.330 1.00 0.00 C ATOM 52 CA ALA 53 195.520 267.790 114.840 1.00 0.00 C ATOM 53 CA ALA 54 198.280 265.240 113.870 1.00 0.00 C ATOM 54 CA PHE 55 200.160 267.900 112.010 1.00 0.00 C ATOM 55 CA GLN 56 200.100 270.110 115.160 1.00 0.00 C ATOM 56 CA LYS 57 201.120 267.220 117.570 1.00 0.00 C ATOM 57 CA LEU 58 204.190 266.150 115.570 1.00 0.00 C ATOM 58 CA MET 59 205.050 270.040 115.200 1.00 0.00 C ATOM 59 CA SER 60 204.750 270.560 119.060 1.00 0.00 C ATOM 60 CA ASN 61 207.000 267.550 119.730 1.00 0.00 C ATOM 61 CA LEU 62 209.430 269.190 117.160 1.00 0.00 C ATOM 62 CA ASP 63 209.290 272.740 118.630 1.00 0.00 C ATOM 63 CA SER 64 209.310 274.590 121.990 1.00 0.00 C ATOM 64 CA ASN 65 207.660 277.820 120.880 1.00 0.00 C ATOM 65 CA ARG 66 204.340 276.760 118.950 1.00 0.00 C ATOM 66 CA ASP 67 204.290 280.020 116.860 1.00 0.00 C ATOM 67 CA ASN 68 204.280 277.890 113.600 1.00 0.00 C ATOM 68 CA GLU 69 207.010 280.270 112.250 1.00 0.00 C ATOM 69 CA VAL 70 210.620 278.920 111.330 1.00 0.00 C ATOM 70 CA ASP 71 213.220 280.980 109.340 1.00 0.00 C ATOM 71 CA PHE 72 215.940 279.450 107.240 1.00 0.00 C ATOM 72 CA GLN 73 218.520 279.950 110.080 1.00 0.00 C ATOM 73 CA GLU 74 216.040 278.240 112.520 1.00 0.00 C ATOM 74 CA TYR 75 215.570 275.330 110.070 1.00 0.00 C ATOM 75 CA CYS 76 219.250 274.450 110.650 1.00 0.00 C ATOM 76 CA VAL 77 218.200 273.260 114.160 1.00 0.00 C ATOM 77 CA PHE 78 214.650 271.990 113.070 1.00 0.00 C ATOM 78 CA LEU 79 216.370 269.400 110.730 1.00 0.00 C ATOM 79 CA SER 80 218.430 268.100 113.710 1.00 0.00 C ATOM 80 CA CYS 81 215.250 267.540 115.890 1.00 0.00 C ATOM 81 CA ILE 82 213.860 265.460 112.970 1.00 0.00 C ATOM 82 CA ALA 83 217.270 263.610 112.890 1.00 0.00 C ATOM 83 CA MET 84 216.660 263.080 116.690 1.00 0.00 C ATOM 84 CA MET 85 213.300 261.310 115.660 1.00 0.00 C ATOM 85 CA CYS 86 215.170 259.450 112.870 1.00 0.00 C ATOM 86 CA ASN 87 217.630 257.940 115.450 1.00 0.00 C ATOM 87 CA GLU 88 214.720 256.530 117.660 1.00 0.00 C ATOM 88 CA PHE 89 213.270 254.770 114.540 1.00 0.00 C ATOM 89 CA PHE 90 210.190 256.980 114.930 1.00 0.00 C ATOM 90 CA GLU 91 206.840 256.550 113.430 1.00 0.00 C ATOM 91 CA GLY 92 203.470 258.100 114.560 1.00 0.00 C ATOM 92 CA PHE 93 201.150 257.290 117.670 1.00 0.00 C ATOM 93 CA PRO 94 197.660 258.620 118.430 1.00 0.00 C ATOM 94 CA ALA 2 210.670 256.440 102.510 1.00 0.00 C ATOM 95 CA CYS 3 210.220 259.800 100.690 1.00 0.00 C ATOM 96 CA PRO 4 213.500 261.860 99.980 1.00 0.00 C ATOM 97 CA LEU 5 213.530 264.000 103.190 1.00 0.00 C ATOM 98 CA GLU 6 213.060 260.680 105.230 1.00 0.00 C ATOM 99 CA LYS 7 216.200 259.220 103.480 1.00 0.00 C ATOM 100 CA ALA 8 218.190 262.450 103.700 1.00 0.00 C ATOM 101 CA LEU 9 217.560 262.120 107.510 1.00 0.00 C ATOM 102 CA ASP 10 218.690 258.500 107.490 1.00 0.00 C ATOM 103 CA VAL 11 222.240 259.550 106.290 1.00 0.00 C ATOM 104 CA MET 12 222.310 262.090 109.180 1.00 0.00 C ATOM 105 CA VAL 13 221.830 259.290 111.780 1.00 0.00 C ATOM 106 CA SER 14 224.090 256.760 110.100 1.00 0.00 C ATOM 107 CA THR 15 227.090 259.110 109.790 1.00 0.00 C ATOM 108 CA PHE 16 227.530 259.080 113.700 1.00 0.00 C ATOM 109 CA HIS 17 226.880 255.250 113.950 1.00 0.00 C ATOM 110 CA LYS 18 229.450 254.510 111.040 1.00 0.00 C ATOM 111 CA TYR 19 232.140 256.690 112.820 1.00 0.00 C ATOM 112 CA SER 20 231.780 255.770 116.540 1.00 0.00 C ATOM 113 CA GLY 21 234.300 252.910 116.010 1.00 0.00 C ATOM 114 CA LYS 22 236.770 254.610 113.520 1.00 0.00 C ATOM 115 CA GLU 23 239.430 254.580 116.320 1.00 0.00 C ATOM 116 CA GLY 24 238.070 251.660 118.340 1.00 0.00 C ATOM 117 CA ASP 25 235.220 251.580 121.100 1.00 0.00 C ATOM 118 CA LYS 26 232.130 251.530 118.800 1.00 0.00 C ATOM 119 CA PHE 27 229.880 252.780 121.690 1.00 0.00 C ATOM 120 CA LYS 28 230.720 256.600 121.540 1.00 0.00 C ATOM 121 CA LEU 29 232.030 259.330 119.230 1.00 0.00 C ATOM 122 CA ASN 30 235.450 260.750 120.260 1.00 0.00 C ATOM 123 CA LYS 31 237.310 263.950 119.450 1.00 0.00 C ATOM 124 CA SER 32 239.610 262.080 117.080 1.00 0.00 C ATOM 125 CA GLU 33 236.730 260.510 115.260 1.00 0.00 C ATOM 126 CA LEU 34 234.890 263.870 114.820 1.00 0.00 C ATOM 127 CA LYS 35 238.030 265.060 112.810 1.00 0.00 C ATOM 128 CA GLU 36 238.000 261.640 110.860 1.00 0.00 C ATOM 129 CA LEU 37 234.250 262.310 110.050 1.00 0.00 C ATOM 130 CA LEU 38 234.890 265.980 109.020 1.00 0.00 C ATOM 131 CA THR 39 237.780 265.100 106.530 1.00 0.00 C ATOM 132 CA ARG 40 235.870 262.300 104.670 1.00 0.00 C ATOM 133 CA GLU 41 232.100 262.850 104.860 1.00 0.00 C ATOM 134 CA LEU 42 232.180 266.670 104.850 1.00 0.00 C ATOM 135 CA PRO 43 235.370 267.360 102.660 1.00 0.00 C ATOM 136 CA SER 44 233.450 270.350 101.050 1.00 0.00 C ATOM 137 CA PHE 45 233.280 272.100 104.540 1.00 0.00 C ATOM 138 CA LEU 46 236.750 270.920 105.500 1.00 0.00 C ATOM 139 CA GLY 47 239.140 273.910 105.550 1.00 0.00 C ATOM 140 CA LYS 48 236.890 276.210 103.400 1.00 0.00 C ATOM 141 CA ARG 49 234.180 276.840 106.170 1.00 0.00 C ATOM 142 CA THR 50 236.190 275.660 109.240 1.00 0.00 C ATOM 143 CA ASP 51 239.870 274.780 109.700 1.00 0.00 C ATOM 144 CA GLU 52 241.980 272.800 112.210 1.00 0.00 C ATOM 145 CA ALA 53 242.870 275.820 114.410 1.00 0.00 C ATOM 146 CA ALA 54 239.050 276.540 114.370 1.00 0.00 C ATOM 147 CA PHE 55 238.140 273.110 115.620 1.00 0.00 C ATOM 148 CA GLN 56 238.220 274.230 119.370 1.00 0.00 C ATOM 149 CA LYS 57 235.380 276.850 118.540 1.00 0.00 C ATOM 150 CA LEU 58 233.320 274.260 116.630 1.00 0.00 C ATOM 151 CA MET 59 233.900 271.760 119.570 1.00 0.00 C ATOM 152 CA SER 60 232.840 274.480 122.020 1.00 0.00 C ATOM 153 CA ASN 61 229.570 274.920 120.000 1.00 0.00 C ATOM 154 CA LEU 62 228.720 270.990 119.890 1.00 0.00 C ATOM 155 CA ASP 63 230.020 269.790 123.320 1.00 0.00 C ATOM 156 CA SER 64 228.240 270.540 126.550 1.00 0.00 C ATOM 157 CA ASN 65 230.750 269.530 129.210 1.00 0.00 C ATOM 158 CA ARG 66 234.540 269.090 128.450 1.00 0.00 C ATOM 159 CA ASP 67 235.230 265.230 128.510 1.00 0.00 C ATOM 160 CA ASN 68 236.880 264.730 125.010 1.00 0.00 C ATOM 161 CA GLU 69 233.720 262.880 123.720 1.00 0.00 C ATOM 162 CA VAL 70 230.520 263.550 121.730 1.00 0.00 C ATOM 163 CA ASP 71 226.940 262.390 122.200 1.00 0.00 C ATOM 164 CA PHE 72 224.480 261.990 119.410 1.00 0.00 C ATOM 165 CA GLN 73 222.600 265.080 120.650 1.00 0.00 C ATOM 166 CA GLU 74 225.940 266.940 120.820 1.00 0.00 C ATOM 167 CA TYR 75 226.550 265.770 117.190 1.00 0.00 C ATOM 168 CA CYS 76 223.010 267.220 116.280 1.00 0.00 C ATOM 169 CA VAL 77 224.430 270.810 117.280 1.00 0.00 C ATOM 170 CA PHE 78 227.410 269.910 115.010 1.00 0.00 C ATOM 171 CA LEU 79 225.110 269.050 112.090 1.00 0.00 C ATOM 172 CA SER 80 223.340 272.430 112.860 1.00 0.00 C ATOM 173 CA CYS 81 226.610 274.400 112.680 1.00 0.00 C ATOM 174 CA ILE 82 227.300 272.550 109.290 1.00 0.00 C ATOM 175 CA ALA 83 223.840 273.640 107.940 1.00 0.00 C ATOM 176 CA MET 84 224.700 277.150 109.200 1.00 0.00 C ATOM 177 CA MET 85 228.070 277.020 107.210 1.00 0.00 C ATOM 178 CA CYS 86 225.840 276.060 104.240 1.00 0.00 C ATOM 179 CA ASN 87 223.850 279.280 105.140 1.00 0.00 C ATOM 180 CA GLU 88 227.060 281.320 105.020 1.00 0.00 C ATOM 181 CA PHE 89 227.190 280.970 101.180 1.00 0.00 C ATOM 182 CA PHE 90 223.400 280.720 100.220 1.00 0.00 C ATOM 183 CA GLU 91 222.610 283.690 97.820 1.00 0.00 C ATOM 184 CA GLY 92 219.790 285.260 99.920 1.00 0.00 C ATOM 185 CA PHE 93 216.080 286.210 99.390 1.00 0.00 C ATOM 186 CA PRO 94 214.440 289.320 97.670 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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