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*** Essai_Carb ***elNémo ID: 201220001529112825Job options:ID = 201220001529112825 JOBID = Essai_Carb 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 Essai_Carb TITLE PPII_COLI REMARK THIS IS A SIMULATION BOX CRYST1 33.522 39.689 38.349 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 CH3 ACE 1 0.950 -0.120 0.070 1.00 0.00 ATOM 2 1HH3 ACE 1 1.770 -0.840 0.030 1.00 0.00 ATOM 3 2HH3 ACE 1 0.280 -0.390 0.880 1.00 0.00 ATOM 4 3HH3 ACE 1 0.390 -0.170 -0.870 1.00 0.00 ATOM 5 C ACE 1 1.470 1.300 0.280 1.00 0.00 ATOM 6 O ACE 1 0.720 2.170 0.720 1.00 0.00 ATOM 7 N GLY 2 2.740 1.540 -0.060 1.00 0.00 ATOM 8 H GLY 2 3.280 0.820 -0.510 1.00 0.00 ATOM 9 CA GLY 2 3.370 2.850 0.050 1.00 0.00 ATOM 10 HA1 GLY 2 2.880 3.460 0.820 1.00 0.00 ATOM 11 HA2 GLY 2 4.400 2.730 0.370 1.00 0.00 ATOM 12 C GLY 2 3.360 3.540 -1.320 1.00 0.00 ATOM 13 O GLY 2 3.400 2.840 -2.330 1.00 0.00 ATOM 14 N PRO 3 3.300 4.890 -1.380 1.00 0.00 ATOM 15 CA PRO 3 3.210 5.610 -2.640 1.00 0.00 ATOM 16 HA PRO 3 2.410 5.160 -3.240 1.00 0.00 ATOM 17 CB PRO 3 2.810 7.040 -2.240 1.00 0.00 ATOM 18 HB1 PRO 3 3.190 7.810 -2.930 1.00 0.00 ATOM 19 HB2 PRO 3 1.720 7.130 -2.240 1.00 0.00 ATOM 20 CG PRO 3 3.340 7.210 -0.830 1.00 0.00 ATOM 21 HG1 PRO 3 4.380 7.560 -0.880 1.00 0.00 ATOM 22 HG2 PRO 3 2.780 7.940 -0.240 1.00 0.00 ATOM 23 CD PRO 3 3.310 5.800 -0.230 1.00 0.00 ATOM 24 HD1 PRO 3 4.160 5.630 0.420 1.00 0.00 ATOM 25 HD2 PRO 3 2.400 5.670 0.340 1.00 0.00 ATOM 26 C PRO 3 4.540 5.580 -3.420 1.00 0.00 ATOM 27 O PRO 3 5.600 5.480 -2.790 1.00 0.00 ATOM 28 N PRO 4 4.510 5.670 -4.760 1.00 0.00 ATOM 29 CA PRO 4 5.730 5.740 -5.570 1.00 0.00 ATOM 30 HA PRO 4 6.420 4.950 -5.270 1.00 0.00 ATOM 31 CB PRO 4 5.250 5.500 -7.010 1.00 0.00 ATOM 32 HB1 PRO 4 5.870 6.000 -7.760 1.00 0.00 ATOM 33 HB2 PRO 4 5.280 4.430 -7.230 1.00 0.00 ATOM 34 CG PRO 4 3.810 5.990 -7.030 1.00 0.00 ATOM 35 HG1 PRO 4 3.800 7.060 -7.250 1.00 0.00 ATOM 36 HG2 PRO 4 3.200 5.490 -7.780 1.00 0.00 ATOM 37 CD PRO 4 3.310 5.760 -5.600 1.00 0.00 ATOM 38 HD1 PRO 4 2.650 6.570 -5.280 1.00 0.00 ATOM 39 HD2 PRO 4 2.770 4.820 -5.540 1.00 0.00 ATOM 40 C PRO 4 6.420 7.100 -5.400 1.00 0.00 ATOM 41 O PRO 4 5.790 8.090 -5.010 1.00 0.00 ATOM 42 N GLY 5 7.710 7.170 -5.740 1.00 0.00 ATOM 43 H GLY 5 8.150 6.360 -6.150 1.00 0.00 ATOM 44 CA GLY 5 8.490 8.390 -5.600 1.00 0.00 ATOM 45 HA1 GLY 5 8.180 8.940 -4.720 1.00 0.00 ATOM 46 HA2 GLY 5 9.540 8.130 -5.460 1.00 0.00 ATOM 47 C GLY 5 8.370 9.210 -6.890 1.00 0.00 ATOM 48 O GLY 5 8.200 8.630 -7.960 1.00 0.00 ATOM 49 N PRO 6 8.430 10.560 -6.810 1.00 0.00 ATOM 50 CA PRO 6 8.260 11.420 -7.980 1.00 0.00 ATOM 51 HA PRO 6 7.350 11.110 -8.500 1.00 0.00 ATOM 52 CB PRO 6 8.070 12.830 -7.400 1.00 0.00 ATOM 53 HB1 PRO 6 8.450 13.620 -8.050 1.00 0.00 ATOM 54 HB2 PRO 6 7.010 13.020 -7.230 1.00 0.00 ATOM 55 CG PRO 6 8.800 12.800 -6.060 1.00 0.00 ATOM 56 HG1 PRO 6 9.850 13.050 -6.210 1.00 0.00 ATOM 57 HG2 PRO 6 8.390 13.510 -5.330 1.00 0.00 ATOM 58 CD PRO 6 8.680 11.340 -5.600 1.00 0.00 ATOM 59 HD1 PRO 6 9.590 11.020 -5.080 1.00 0.00 ATOM 60 HD2 PRO 6 7.840 11.230 -4.920 1.00 0.00 ATOM 61 C PRO 6 9.470 11.330 -8.920 1.00 0.00 ATOM 62 O PRO 6 10.580 11.070 -8.460 1.00 0.00 ATOM 63 N PRO 7 9.280 11.560 -10.240 1.00 0.00 ATOM 64 CA PRO 7 10.390 11.580 -11.200 1.00 0.00 ATOM 65 HA PRO 7 11.010 10.700 -11.070 1.00 0.00 ATOM 66 CB PRO 7 9.710 11.550 -12.580 1.00 0.00 ATOM 67 HB1 PRO 7 10.280 12.050 -13.360 1.00 0.00 ATOM 68 HB2 PRO 7 9.580 10.510 -12.890 1.00 0.00 ATOM 69 CG PRO 7 8.340 12.180 -12.350 1.00 0.00 ATOM 70 HG1 PRO 7 8.430 13.260 -12.470 1.00 0.00 ATOM 71 HG2 PRO 7 7.590 11.830 -13.050 1.00 0.00 ATOM 72 CD PRO 7 8.010 11.860 -10.890 1.00 0.00 ATOM 73 HD1 PRO 7 7.490 12.690 -10.420 1.00 0.00 ATOM 74 HD2 PRO 7 7.370 10.980 -10.840 1.00 0.00 ATOM 75 C PRO 7 11.250 12.840 -11.000 1.00 0.00 ATOM 76 O PRO 7 10.800 13.840 -10.440 1.00 0.00 ATOM 77 N GLY 8 12.490 12.800 -11.500 1.00 0.00 ATOM 78 H GLY 8 12.780 12.000 -12.050 1.00 0.00 ATOM 79 CA GLY 8 13.420 13.910 -11.360 1.00 0.00 ATOM 80 HA1 GLY 8 13.290 14.400 -10.390 1.00 0.00 ATOM 81 HA2 GLY 8 14.440 13.510 -11.370 1.00 0.00 ATOM 82 C GLY 8 13.260 14.870 -12.540 1.00 0.00 ATOM 83 O GLY 8 12.910 14.420 -13.640 1.00 0.00 ATOM 84 N PRO 9 13.490 16.180 -12.340 1.00 0.00 ATOM 85 CA PRO 9 13.270 17.180 -13.390 1.00 0.00 ATOM 86 HA PRO 9 12.280 17.030 -13.810 1.00 0.00 ATOM 87 CB PRO 9 13.310 18.530 -12.650 1.00 0.00 ATOM 88 HB1 PRO 9 13.690 19.350 -13.270 1.00 0.00 ATOM 89 HB2 PRO 9 12.310 18.800 -12.330 1.00 0.00 ATOM 90 CG PRO 9 14.190 18.280 -11.430 1.00 0.00 ATOM 91 HG1 PRO 9 15.230 18.440 -11.700 1.00 0.00 ATOM 92 HG2 PRO 9 13.950 18.940 -10.600 1.00 0.00 ATOM 93 CD PRO 9 13.960 16.800 -11.100 1.00 0.00 ATOM 94 HD1 PRO 9 14.880 16.340 -10.730 1.00 0.00 ATOM 95 HD2 PRO 9 13.190 16.700 -10.340 1.00 0.00 ATOM 96 C PRO 9 14.350 17.090 -14.490 1.00 0.00 ATOM 97 O PRO 9 15.480 16.700 -14.200 1.00 0.00 ATOM 98 N PRO 10 14.020 17.470 -15.750 1.00 0.00 ATOM 99 CA PRO 10 14.990 17.490 -16.840 1.00 0.00 ATOM 100 HA PRO 10 15.520 16.540 -16.870 1.00 0.00 ATOM 101 CB PRO 10 14.140 17.650 -18.110 1.00 0.00 ATOM 102 HB1 PRO 10 14.660 18.180 -18.910 1.00 0.00 ATOM 103 HB2 PRO 10 13.860 16.670 -18.490 1.00 0.00 ATOM 104 CG PRO 10 12.890 18.390 -17.650 1.00 0.00 ATOM 105 HG1 PRO 10 13.070 19.460 -17.680 1.00 0.00 ATOM 106 HG2 PRO 10 12.020 18.180 -18.270 1.00 0.00 ATOM 107 CD PRO 10 12.710 17.950 -16.190 1.00 0.00 ATOM 108 HD1 PRO 10 12.340 18.770 -15.580 1.00 0.00 ATOM 109 HD2 PRO 10 11.990 17.130 -16.130 1.00 0.00 ATOM 110 C PRO 10 16.000 18.630 -16.650 1.00 0.00 ATOM 111 O PRO 10 15.680 19.670 -16.080 1.00 0.00 ATOM 112 N LYS 11 17.220 18.440 -17.150 1.00 0.00 ATOM 113 H LYS 11 17.390 17.600 -17.690 1.00 0.00 ATOM 114 CA LYS 11 18.250 19.470 -17.150 1.00 0.00 ATOM 115 HA LYS 11 18.290 19.930 -16.160 1.00 0.00 ATOM 116 CB LYS 11 19.620 18.820 -17.480 1.00 0.00 ATOM 117 HB1 LYS 11 19.790 17.990 -16.790 1.00 0.00 ATOM 118 HB2 LYS 11 19.590 18.390 -18.480 1.00 0.00 ATOM 119 CG LYS 11 20.800 19.810 -17.380 1.00 0.00 ATOM 120 HG1 LYS 11 20.650 20.620 -18.090 1.00 0.00 ATOM 121 HG2 LYS 11 20.810 20.270 -16.390 1.00 0.00 ATOM 122 CD LYS 11 22.180 19.200 -17.680 1.00 0.00 ATOM 123 HD1 LYS 11 22.410 18.450 -16.930 1.00 0.00 ATOM 124 HD2 LYS 11 22.140 18.690 -18.640 1.00 0.00 ATOM 125 CE LYS 11 23.260 20.300 -17.710 1.00 0.00 ATOM 126 HE1 LYS 11 23.010 21.040 -18.470 1.00 0.00 ATOM 127 HE2 LYS 11 23.280 20.820 -16.750 1.00 0.00 ATOM 128 NZ LYS 11 24.600 19.750 -17.990 1.00 0.00 ATOM 129 HZ1 LYS 11 25.270 20.500 -17.990 1.00 0.00 ATOM 130 HZ2 LYS 11 24.850 19.080 -17.290 1.00 0.00 ATOM 131 HZ3 LYS 11 24.600 19.310 -18.900 1.00 0.00 ATOM 132 C LYS 11 17.900 20.530 -18.200 1.00 0.00 ATOM 133 O LYS 11 17.370 20.210 -19.270 1.00 0.00 ATOM 134 N GLY 12 18.260 21.790 -17.940 1.00 0.00 ATOM 135 H GLY 12 18.700 21.990 -17.050 1.00 0.00 ATOM 136 CA GLY 12 18.030 22.900 -18.850 1.00 0.00 ATOM 137 HA1 GLY 12 16.990 22.850 -19.210 1.00 0.00 ATOM 138 HA2 GLY 12 18.140 23.840 -18.320 1.00 0.00 ATOM 139 C GLY 12 19.040 22.870 -20.010 1.00 0.00 ATOM 140 O GLY 12 20.160 22.390 -19.820 1.00 0.00 ATOM 141 N PRO 13 18.660 23.370 -21.210 1.00 0.00 ATOM 142 CA PRO 13 19.520 23.320 -22.400 1.00 0.00 ATOM 143 HA PRO 13 19.870 22.300 -22.520 1.00 0.00 ATOM 144 CB PRO 13 18.580 23.700 -23.560 1.00 0.00 ATOM 145 HB1 PRO 13 19.080 24.220 -24.370 1.00 0.00 ATOM 146 HB2 PRO 13 18.140 22.790 -23.980 1.00 0.00 ATOM 147 CG PRO 13 17.480 24.540 -22.930 1.00 0.00 ATOM 148 HG1 PRO 13 17.800 25.590 -22.920 1.00 0.00 ATOM 149 HG2 PRO 13 16.540 24.490 -23.470 1.00 0.00 ATOM 150 CD PRO 13 17.380 24.030 -21.490 1.00 0.00 ATOM 151 HD1 PRO 13 17.170 24.840 -20.790 1.00 0.00 ATOM 152 HD2 PRO 13 16.580 23.290 -21.420 1.00 0.00 ATOM 153 C PRO 13 20.710 24.290 -22.270 1.00 0.00 ATOM 154 O PRO 13 20.620 25.270 -21.530 1.00 0.00 ATOM 155 N PRO 14 21.830 24.030 -22.980 1.00 0.00 ATOM 156 CA PRO 14 22.960 24.960 -23.020 1.00 0.00 ATOM 157 HA PRO 14 23.230 25.280 -22.010 1.00 0.00 ATOM 158 CB PRO 14 24.110 24.140 -23.640 1.00 0.00 ATOM 159 HB1 PRO 14 24.820 24.750 -24.210 1.00 0.00 ATOM 160 HB2 PRO 14 24.660 23.640 -22.850 1.00 0.00 ATOM 161 CG PRO 14 23.410 23.110 -24.520 1.00 0.00 ATOM 162 HG1 PRO 14 23.240 23.530 -25.510 1.00 0.00 ATOM 163 HG2 PRO 14 24.000 22.200 -24.650 1.00 0.00 ATOM 164 CD PRO 14 22.060 22.860 -23.840 1.00 0.00 ATOM 165 HD1 PRO 14 21.270 22.740 -24.570 1.00 0.00 ATOM 166 HD2 PRO 14 22.110 21.970 -23.220 1.00 0.00 ATOM 167 C PRO 14 22.610 26.200 -23.860 1.00 0.00 ATOM 168 O PRO 14 21.700 26.170 -24.690 1.00 0.00 ATOM 169 N GLY 15 23.360 27.290 -23.670 1.00 0.00 ATOM 170 H GLY 15 24.170 27.240 -23.060 1.00 0.00 ATOM 171 CA GLY 15 23.140 28.530 -24.390 1.00 0.00 ATOM 172 HA1 GLY 15 22.070 28.680 -24.560 1.00 0.00 ATOM 173 HA2 GLY 15 23.480 29.370 -23.780 1.00 0.00 ATOM 174 C GLY 15 23.940 28.520 -25.690 1.00 0.00 ATOM 175 O GLY 15 25.000 27.870 -25.740 1.00 0.00 ATOM 176 N PRO 16 23.470 29.190 -26.760 1.00 0.00 ATOM 177 CA PRO 16 24.140 29.180 -28.060 1.00 0.00 ATOM 178 HA PRO 16 24.350 28.140 -28.330 1.00 0.00 ATOM 179 CB PRO 16 23.110 29.770 -29.040 1.00 0.00 ATOM 180 HB1 PRO 16 23.560 30.310 -29.870 1.00 0.00 ATOM 181 HB2 PRO 16 22.510 28.960 -29.460 1.00 0.00 ATOM 182 CG PRO 16 22.230 30.660 -28.180 1.00 0.00 ATOM 183 HG1 PRO 16 22.680 31.660 -28.120 1.00 0.00 ATOM 184 HG2 PRO 16 21.220 30.780 -28.570 1.00 0.00 ATOM 185 CD PRO 16 22.260 30.010 -26.790 1.00 0.00 ATOM 186 HD1 PRO 16 22.250 30.770 -26.000 1.00 0.00 ATOM 187 HD2 PRO 16 21.380 29.370 -26.660 1.00 0.00 ATOM 188 C PRO 16 25.440 30.000 -28.020 1.00 0.00 ATOM 189 O PRO 16 25.540 30.950 -27.240 1.00 0.00 ATOM 190 N PRO 17 26.440 29.660 -28.870 1.00 0.00 ATOM 191 CA PRO 17 27.680 30.430 -28.970 1.00 0.00 ATOM 192 HA PRO 17 28.090 30.620 -27.980 1.00 0.00 ATOM 193 CB PRO 17 28.630 29.530 -29.770 1.00 0.00 ATOM 194 HB1 PRO 17 29.360 30.090 -30.360 1.00 0.00 ATOM 195 HB2 PRO 17 29.190 28.900 -29.090 1.00 0.00 ATOM 196 CG PRO 17 27.720 28.670 -30.640 1.00 0.00 ATOM 197 HG1 PRO 17 27.500 29.200 -31.570 1.00 0.00 ATOM 198 HG2 PRO 17 28.160 27.710 -30.900 1.00 0.00 ATOM 199 CD PRO 17 26.430 28.540 -29.820 1.00 0.00 ATOM 200 HD1 PRO 17 25.560 28.560 -30.460 1.00 0.00 ATOM 201 HD2 PRO 17 26.440 27.600 -29.260 1.00 0.00 ATOM 202 C PRO 17 27.430 31.780 -29.670 1.00 0.00 ATOM 203 O PRO 17 26.440 31.950 -30.390 1.00 0.00 ATOM 204 N GLY 18 28.340 32.740 -29.480 1.00 0.00 ATOM 205 H GLY 18 29.180 32.520 -28.960 1.00 0.00 ATOM 206 CA GLY 18 28.210 34.070 -30.040 1.00 0.00 ATOM 207 HA1 GLY 18 27.160 34.370 -30.060 1.00 0.00 ATOM 208 HA2 GLY 18 28.730 34.780 -29.390 1.00 0.00 ATOM 209 C GLY 18 28.870 34.120 -31.430 1.00 0.00 ATOM 210 O GLY 18 29.830 33.390 -31.660 1.00 0.00 ATOM 211 N PRO 19 28.350 34.950 -32.360 1.00 0.00 ATOM 212 CA PRO 19 28.850 35.000 -33.740 1.00 0.00 ATOM 213 HA PRO 19 28.900 33.970 -34.110 1.00 0.00 ATOM 214 CB PRO 19 27.780 35.780 -34.510 1.00 0.00 ATOM 215 HB1 PRO 19 28.180 36.340 -35.360 1.00 0.00 ATOM 216 HB2 PRO 19 27.040 35.080 -34.910 1.00 0.00 ATOM 217 CG PRO 19 27.130 36.670 -33.470 1.00 0.00 ATOM 218 HG1 PRO 19 27.690 37.600 -33.390 1.00 0.00 ATOM 219 HG2 PRO 19 26.100 36.940 -33.720 1.00 0.00 ATOM 220 CD PRO 19 27.250 35.890 -32.160 1.00 0.00 ATOM 221 HD1 PRO 19 27.420 36.560 -31.320 1.00 0.00 ATOM 222 HD2 PRO 19 26.330 35.330 -31.980 1.00 0.00 ATOM 223 C PRO 19 30.240 35.670 -33.830 1.00 0.00 ATOM 224 O PRO 19 30.540 36.540 -33.000 1.00 0.00 ATOM 225 N PRO 20 31.080 35.300 -34.820 1.00 0.00 ATOM 226 CA PRO 20 32.400 35.900 -35.010 1.00 0.00 ATOM 227 HA PRO 20 32.920 35.960 -34.050 1.00 0.00 ATOM 228 CB PRO 20 33.130 34.930 -35.950 1.00 0.00 ATOM 229 HB1 PRO 20 33.880 35.410 -36.580 1.00 0.00 ATOM 230 HB2 PRO 20 33.640 34.160 -35.360 1.00 0.00 ATOM 231 CG PRO 20 32.020 34.280 -36.770 1.00 0.00 ATOM 232 HG1 PRO 20 31.780 34.910 -37.630 1.00 0.00 ATOM 233 HG2 PRO 20 32.280 33.290 -37.140 1.00 0.00 ATOM 234 CD PRO 20 30.820 34.260 -35.820 1.00 0.00 ATOM 235 HD1 PRO 20 29.880 34.440 -36.350 1.00 0.00 ATOM 236 HD2 PRO 20 30.750 33.290 -35.320 1.00 0.00 ATOM 237 C PRO 20 32.300 37.310 -35.620 1.00 0.00 ATOM 238 O PRO 20 31.400 37.600 -36.410 1.00 0.00 ATOM 239 N NH2 21 33.230 38.190 -35.290 1.00 0.00 ATOM 240 H1 NH2 21 33.950 37.950 -34.630 1.00 0.00 ATOM 241 H2 NH2 21 33.150 39.120 -35.690 1.00 0.00 TER ENDMDL If you find results from this site helpful for your research, please cite one of our papers:
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