USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 191 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 SER OG : rot 95:sc= 1.17 USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= 0.997 USER MOD Single : A 1 CYS N :NH3+ 159:sc= 0.591 (180deg=0.351) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.211 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 175:sc= 0.926 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.0226 (180deg=-0.171) USER MOD Single : A 21 MET CE :methyl 174:sc= -0.152 (180deg=-0.28) USER MOD Single : A 22 LYS NZ :NH3+ -170:sc= -0.0169 (180deg=-0.123) USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= -0.0186 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.330 -5.504 4.962 1.00 0.00 N ATOM 2 CA CYS A 1 -3.328 -4.467 4.711 1.00 0.00 C ATOM 3 C CYS A 1 -3.936 -3.199 4.128 1.00 0.00 C ATOM 4 O CYS A 1 -4.415 -3.177 2.978 1.00 0.00 O ATOM 5 CB CYS A 1 -2.211 -4.962 3.787 1.00 0.00 C ATOM 6 SG CYS A 1 -0.969 -6.090 4.533 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.864 -6.432 5.012 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.812 -5.310 5.863 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.027 -5.507 4.190 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.903 -4.229 5.686 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.670 -5.472 2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.687 -4.093 3.389 1.00 0.00 H new ATOM 13 N SER A 2 -3.915 -2.151 4.910 1.00 0.00 N ATOM 14 CA SER A 2 -4.334 -0.859 4.483 1.00 0.00 C ATOM 15 C SER A 2 -3.284 0.133 4.936 1.00 0.00 C ATOM 16 O SER A 2 -2.600 -0.079 5.954 1.00 0.00 O ATOM 17 CB SER A 2 -5.726 -0.518 5.032 1.00 0.00 C ATOM 18 OG SER A 2 -6.207 0.749 4.572 1.00 0.00 O ATOM 0 H SER A 2 -3.598 -2.182 5.879 1.00 0.00 H new ATOM 0 HA SER A 2 -4.426 -0.825 3.397 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.429 -1.297 4.738 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.691 -0.515 6.121 1.00 0.00 H new ATOM 0 HG SER A 2 -6.769 0.618 3.780 1.00 0.00 H new ATOM 24 N TYR A 3 -3.126 1.149 4.176 1.00 0.00 N ATOM 25 CA TYR A 3 -2.138 2.160 4.399 1.00 0.00 C ATOM 26 C TYR A 3 -2.761 3.539 4.270 1.00 0.00 C ATOM 27 O TYR A 3 -3.645 3.760 3.445 1.00 0.00 O ATOM 28 CB TYR A 3 -0.970 1.973 3.405 1.00 0.00 C ATOM 29 CG TYR A 3 0.002 3.128 3.345 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.003 3.982 2.253 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.889 3.383 4.379 1.00 0.00 C ATOM 32 CE1 TYR A 3 0.851 5.053 2.193 1.00 0.00 C ATOM 33 CE2 TYR A 3 1.748 4.457 4.323 1.00 0.00 C ATOM 34 CZ TYR A 3 1.724 5.290 3.230 1.00 0.00 C ATOM 35 OH TYR A 3 2.565 6.365 3.178 1.00 0.00 O ATOM 0 H TYR A 3 -3.697 1.315 3.348 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.744 2.068 5.411 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.423 1.070 3.675 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.382 1.811 2.409 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.678 3.798 1.435 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.906 2.731 5.240 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.836 5.710 1.336 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.437 4.644 5.133 1.00 0.00 H new ATOM 0 HH TYR A 3 3.115 6.390 3.989 1.00 0.00 H new ATOM 45 N THR A 4 -2.332 4.438 5.095 1.00 0.00 N ATOM 46 CA THR A 4 -2.826 5.777 5.068 1.00 0.00 C ATOM 47 C THR A 4 -1.817 6.703 4.401 1.00 0.00 C ATOM 48 O THR A 4 -0.672 6.839 4.851 1.00 0.00 O ATOM 49 CB THR A 4 -3.157 6.254 6.488 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.974 5.253 7.112 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.926 7.567 6.455 1.00 0.00 C ATOM 0 H THR A 4 -1.626 4.264 5.810 1.00 0.00 H new ATOM 0 HA THR A 4 -3.744 5.799 4.481 1.00 0.00 H new ATOM 0 HB THR A 4 -2.231 6.411 7.041 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.198 5.535 8.023 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.149 7.884 7.474 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.323 8.329 5.961 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.858 7.429 5.906 1.00 0.00 H new ATOM 59 N CYS A 5 -2.242 7.314 3.332 1.00 0.00 N ATOM 60 CA CYS A 5 -1.419 8.206 2.569 1.00 0.00 C ATOM 61 C CYS A 5 -2.024 9.591 2.649 1.00 0.00 C ATOM 62 O CYS A 5 -2.895 9.926 1.861 1.00 0.00 O ATOM 63 CB CYS A 5 -1.352 7.738 1.115 1.00 0.00 C ATOM 64 SG CYS A 5 -0.241 8.706 0.055 1.00 0.00 S ATOM 0 H CYS A 5 -3.186 7.204 2.961 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.405 8.220 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.032 6.696 1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.356 7.770 0.691 1.00 0.00 H new ATOM 83 N PRO A 7 -4.536 12.211 3.252 1.00 0.00 N ATOM 84 CA PRO A 7 -5.987 12.102 3.325 1.00 0.00 C ATOM 85 C PRO A 7 -6.530 10.896 2.528 1.00 0.00 C ATOM 86 O PRO A 7 -7.732 10.645 2.499 1.00 0.00 O ATOM 87 CB PRO A 7 -6.455 13.410 2.696 1.00 0.00 C ATOM 88 CG PRO A 7 -5.407 13.742 1.682 1.00 0.00 C ATOM 89 CD PRO A 7 -4.111 13.142 2.180 1.00 0.00 C ATOM 0 HA PRO A 7 -6.339 11.944 4.345 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.434 13.297 2.231 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.546 14.198 3.443 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.671 13.335 0.706 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.313 14.821 1.563 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.581 12.619 1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.437 13.909 2.561 1.00 0.00 H new ATOM 97 N GLN A 8 -5.639 10.156 1.905 1.00 0.00 N ATOM 98 CA GLN A 8 -6.016 9.024 1.088 1.00 0.00 C ATOM 99 C GLN A 8 -5.871 7.739 1.864 1.00 0.00 C ATOM 100 O GLN A 8 -4.923 7.564 2.646 1.00 0.00 O ATOM 101 CB GLN A 8 -5.131 8.929 -0.152 1.00 0.00 C ATOM 102 CG GLN A 8 -5.180 10.124 -1.065 1.00 0.00 C ATOM 103 CD GLN A 8 -4.216 9.985 -2.220 1.00 0.00 C ATOM 104 OE1 GLN A 8 -4.559 9.457 -3.278 1.00 0.00 O ATOM 105 NE2 GLN A 8 -3.002 10.432 -2.029 1.00 0.00 N ATOM 0 H GLN A 8 -4.634 10.322 1.951 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.055 9.170 0.792 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.100 8.778 0.167 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.422 8.045 -0.720 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.193 10.247 -1.449 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.942 11.025 -0.499 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.752 10.864 -1.140 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.305 10.348 -2.769 1.00 0.00 H new ATOM 114 N THR A 9 -6.777 6.852 1.649 1.00 0.00 N ATOM 115 CA THR A 9 -6.704 5.562 2.236 1.00 0.00 C ATOM 116 C THR A 9 -6.364 4.593 1.141 1.00 0.00 C ATOM 117 O THR A 9 -7.075 4.488 0.140 1.00 0.00 O ATOM 118 CB THR A 9 -8.022 5.184 2.925 1.00 0.00 C ATOM 119 OG1 THR A 9 -8.396 6.247 3.819 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.862 3.900 3.727 1.00 0.00 C ATOM 0 H THR A 9 -7.594 7.002 1.057 1.00 0.00 H new ATOM 0 HA THR A 9 -5.939 5.543 3.012 1.00 0.00 H new ATOM 0 HB THR A 9 -8.788 5.030 2.165 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.238 6.018 4.265 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.808 3.651 4.207 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.568 3.089 3.061 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.095 4.040 4.488 1.00 0.00 H new ATOM 128 N TYR A 10 -5.273 3.940 1.303 1.00 0.00 N ATOM 129 CA TYR A 10 -4.778 3.056 0.327 1.00 0.00 C ATOM 130 C TYR A 10 -4.872 1.649 0.852 1.00 0.00 C ATOM 131 O TYR A 10 -4.064 1.221 1.664 1.00 0.00 O ATOM 132 CB TYR A 10 -3.329 3.424 0.025 1.00 0.00 C ATOM 133 CG TYR A 10 -2.732 2.716 -1.154 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.817 3.271 -2.405 1.00 0.00 C ATOM 135 CD2 TYR A 10 -2.080 1.506 -1.010 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.267 2.642 -3.503 1.00 0.00 C ATOM 137 CE2 TYR A 10 -1.526 0.861 -2.094 1.00 0.00 C ATOM 138 CZ TYR A 10 -1.620 1.436 -3.342 1.00 0.00 C ATOM 139 OH TYR A 10 -1.078 0.797 -4.428 1.00 0.00 O ATOM 0 H TYR A 10 -4.690 4.010 2.137 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.361 3.127 -0.592 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.270 4.499 -0.147 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.723 3.208 0.905 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.323 4.216 -2.533 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.003 1.058 -0.030 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.343 3.092 -4.482 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.023 -0.086 -1.966 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.658 -0.040 -4.139 1.00 0.00 H new ATOM 149 N THR A 11 -5.862 0.960 0.447 1.00 0.00 N ATOM 150 CA THR A 11 -6.024 -0.394 0.850 1.00 0.00 C ATOM 151 C THR A 11 -5.616 -1.274 -0.321 1.00 0.00 C ATOM 152 O THR A 11 -5.842 -0.911 -1.477 1.00 0.00 O ATOM 153 CB THR A 11 -7.471 -0.650 1.317 1.00 0.00 C ATOM 154 OG1 THR A 11 -7.796 0.325 2.335 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.626 -2.048 1.908 1.00 0.00 C ATOM 0 H THR A 11 -6.590 1.310 -0.175 1.00 0.00 H new ATOM 0 HA THR A 11 -5.391 -0.630 1.705 1.00 0.00 H new ATOM 0 HB THR A 11 -8.138 -0.567 0.459 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.714 0.180 2.645 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.658 -2.196 2.227 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.369 -2.792 1.154 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.962 -2.156 2.765 1.00 0.00 H new ATOM 163 N PHE A 12 -4.962 -2.367 -0.045 1.00 0.00 N ATOM 164 CA PHE A 12 -4.438 -3.184 -1.095 1.00 0.00 C ATOM 165 C PHE A 12 -5.066 -4.572 -0.989 1.00 0.00 C ATOM 166 O PHE A 12 -5.274 -5.051 0.115 1.00 0.00 O ATOM 167 CB PHE A 12 -2.911 -3.243 -0.947 1.00 0.00 C ATOM 168 CG PHE A 12 -2.175 -3.690 -2.171 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.763 -4.996 -2.316 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.891 -2.787 -3.177 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.078 -5.397 -3.438 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.209 -3.181 -4.303 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.800 -4.491 -4.432 1.00 0.00 C ATOM 0 H PHE A 12 -4.781 -2.710 0.898 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.675 -2.774 -2.077 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.550 -2.254 -0.665 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.666 -3.918 -0.127 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.981 -5.714 -1.539 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.209 -1.760 -3.077 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.759 -6.424 -3.538 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.994 -2.467 -5.084 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.261 -4.805 -5.314 1.00 0.00 H new ATOM 183 N PRO A 13 -5.433 -5.200 -2.118 1.00 0.00 N ATOM 184 CA PRO A 13 -6.046 -6.538 -2.135 1.00 0.00 C ATOM 185 C PRO A 13 -5.167 -7.612 -1.483 1.00 0.00 C ATOM 186 O PRO A 13 -5.586 -8.282 -0.540 1.00 0.00 O ATOM 187 CB PRO A 13 -6.242 -6.839 -3.632 1.00 0.00 C ATOM 188 CG PRO A 13 -5.391 -5.847 -4.348 1.00 0.00 C ATOM 189 CD PRO A 13 -5.335 -4.640 -3.472 1.00 0.00 C ATOM 0 HA PRO A 13 -6.972 -6.552 -1.560 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.942 -7.859 -3.870 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.289 -6.739 -3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.392 -6.246 -4.525 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.814 -5.602 -5.322 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.408 -4.085 -3.611 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.153 -3.952 -3.683 1.00 0.00 H new ATOM 197 N THR A 14 -3.956 -7.757 -1.959 1.00 0.00 N ATOM 198 CA THR A 14 -3.082 -8.758 -1.443 1.00 0.00 C ATOM 199 C THR A 14 -2.144 -8.201 -0.363 1.00 0.00 C ATOM 200 O THR A 14 -1.192 -7.469 -0.644 1.00 0.00 O ATOM 201 CB THR A 14 -2.326 -9.471 -2.583 1.00 0.00 C ATOM 202 OG1 THR A 14 -1.774 -8.509 -3.498 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.264 -10.384 -3.346 1.00 0.00 C ATOM 0 H THR A 14 -3.560 -7.187 -2.707 1.00 0.00 H new ATOM 0 HA THR A 14 -3.692 -9.512 -0.946 1.00 0.00 H new ATOM 0 HB THR A 14 -1.522 -10.057 -2.138 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.224 -8.970 -4.165 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.717 -10.880 -4.147 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.674 -11.133 -2.668 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.077 -9.796 -3.772 1.00 0.00 H new ATOM 211 N CYS A 15 -2.424 -8.560 0.869 1.00 0.00 N ATOM 212 CA CYS A 15 -1.688 -8.076 2.044 1.00 0.00 C ATOM 213 C CYS A 15 -0.232 -8.562 1.996 1.00 0.00 C ATOM 214 O CYS A 15 0.686 -7.905 2.503 1.00 0.00 O ATOM 215 CB CYS A 15 -2.401 -8.584 3.314 1.00 0.00 C ATOM 216 SG CYS A 15 -1.918 -7.843 4.932 1.00 0.00 S ATOM 0 H CYS A 15 -3.179 -9.206 1.100 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.671 -6.986 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.472 -8.428 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.242 -9.660 3.379 1.00 0.00 H new ATOM 221 N GLU A 16 -0.028 -9.689 1.356 1.00 0.00 N ATOM 222 CA GLU A 16 1.288 -10.274 1.209 1.00 0.00 C ATOM 223 C GLU A 16 2.143 -9.412 0.274 1.00 0.00 C ATOM 224 O GLU A 16 3.345 -9.236 0.477 1.00 0.00 O ATOM 225 CB GLU A 16 1.204 -11.689 0.609 1.00 0.00 C ATOM 226 CG GLU A 16 0.103 -12.591 1.157 1.00 0.00 C ATOM 227 CD GLU A 16 -1.237 -12.383 0.473 1.00 0.00 C ATOM 228 OE1 GLU A 16 -1.997 -11.477 0.873 1.00 0.00 O ATOM 229 OE2 GLU A 16 -1.544 -13.133 -0.476 1.00 0.00 O ATOM 0 H GLU A 16 -0.774 -10.231 0.919 1.00 0.00 H new ATOM 0 HA GLU A 16 1.736 -10.326 2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.066 -11.596 -0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.162 -12.185 0.766 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.404 -13.632 1.042 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.010 -12.408 2.226 1.00 0.00 H new ATOM 236 N GLU A 17 1.513 -8.890 -0.753 1.00 0.00 N ATOM 237 CA GLU A 17 2.197 -8.102 -1.759 1.00 0.00 C ATOM 238 C GLU A 17 2.197 -6.620 -1.419 1.00 0.00 C ATOM 239 O GLU A 17 2.974 -5.856 -1.978 1.00 0.00 O ATOM 240 CB GLU A 17 1.582 -8.340 -3.119 1.00 0.00 C ATOM 241 CG GLU A 17 1.638 -9.789 -3.552 1.00 0.00 C ATOM 242 CD GLU A 17 0.986 -10.003 -4.877 1.00 0.00 C ATOM 243 OE1 GLU A 17 -0.241 -10.157 -4.914 1.00 0.00 O ATOM 244 OE2 GLU A 17 1.685 -10.021 -5.907 1.00 0.00 O ATOM 0 H GLU A 17 0.512 -8.998 -0.917 1.00 0.00 H new ATOM 0 HA GLU A 17 3.238 -8.426 -1.780 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.543 -8.012 -3.103 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.099 -7.727 -3.857 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.678 -10.112 -3.603 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.148 -10.410 -2.802 1.00 0.00 H new ATOM 251 N ALA A 18 1.329 -6.222 -0.503 1.00 0.00 N ATOM 252 CA ALA A 18 1.221 -4.822 -0.055 1.00 0.00 C ATOM 253 C ALA A 18 2.543 -4.292 0.500 1.00 0.00 C ATOM 254 O ALA A 18 2.841 -3.105 0.401 1.00 0.00 O ATOM 255 CB ALA A 18 0.128 -4.685 0.987 1.00 0.00 C ATOM 0 H ALA A 18 0.674 -6.853 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 18 0.967 -4.222 -0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.060 -3.646 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.825 -4.995 0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.362 -5.315 1.845 1.00 0.00 H new ATOM 261 N LYS A 19 3.338 -5.182 1.058 1.00 0.00 N ATOM 262 CA LYS A 19 4.638 -4.819 1.602 1.00 0.00 C ATOM 263 C LYS A 19 5.704 -4.768 0.500 1.00 0.00 C ATOM 264 O LYS A 19 6.813 -4.283 0.716 1.00 0.00 O ATOM 265 CB LYS A 19 5.059 -5.804 2.696 1.00 0.00 C ATOM 266 CG LYS A 19 5.156 -7.241 2.219 1.00 0.00 C ATOM 267 CD LYS A 19 5.595 -8.169 3.324 1.00 0.00 C ATOM 268 CE LYS A 19 5.683 -9.600 2.825 1.00 0.00 C ATOM 269 NZ LYS A 19 6.161 -10.519 3.870 1.00 0.00 N ATOM 0 H LYS A 19 3.107 -6.171 1.149 1.00 0.00 H new ATOM 0 HA LYS A 19 4.549 -3.824 2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.025 -5.497 3.096 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.343 -5.750 3.516 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.187 -7.563 1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.862 -7.302 1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.565 -7.852 3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.891 -8.111 4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.702 -9.924 2.478 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.355 -9.645 1.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.207 -11.485 3.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.108 -10.226 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.507 -10.497 4.678 1.00 0.00 H new ATOM 283 N LYS A 20 5.366 -5.266 -0.666 1.00 0.00 N ATOM 284 CA LYS A 20 6.290 -5.282 -1.778 1.00 0.00 C ATOM 285 C LYS A 20 5.973 -4.100 -2.690 1.00 0.00 C ATOM 286 O LYS A 20 6.874 -3.472 -3.263 1.00 0.00 O ATOM 287 CB LYS A 20 6.169 -6.611 -2.547 1.00 0.00 C ATOM 288 CG LYS A 20 7.237 -6.834 -3.615 1.00 0.00 C ATOM 289 CD LYS A 20 8.625 -6.936 -2.995 1.00 0.00 C ATOM 290 CE LYS A 20 9.705 -7.195 -4.038 1.00 0.00 C ATOM 291 NZ LYS A 20 9.494 -8.459 -4.786 1.00 0.00 N ATOM 0 H LYS A 20 4.451 -5.668 -0.871 1.00 0.00 H new ATOM 0 HA LYS A 20 7.314 -5.196 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.213 -7.433 -1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.188 -6.652 -3.020 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.016 -7.746 -4.169 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.215 -6.013 -4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.851 -6.013 -2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.634 -7.740 -2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.731 -6.363 -4.741 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.677 -7.228 -3.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.344 -8.678 -5.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.310 -9.233 -4.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.679 -8.353 -5.424 1.00 0.00 H new ATOM 305 N MET A 21 4.685 -3.812 -2.808 1.00 0.00 N ATOM 306 CA MET A 21 4.166 -2.712 -3.582 1.00 0.00 C ATOM 307 C MET A 21 4.755 -1.406 -3.115 1.00 0.00 C ATOM 308 O MET A 21 4.590 -1.000 -1.956 1.00 0.00 O ATOM 309 CB MET A 21 2.632 -2.671 -3.492 1.00 0.00 C ATOM 310 CG MET A 21 1.981 -1.473 -4.189 1.00 0.00 C ATOM 311 SD MET A 21 2.425 -1.324 -5.940 1.00 0.00 S ATOM 312 CE MET A 21 1.856 -2.892 -6.592 1.00 0.00 C ATOM 0 H MET A 21 3.956 -4.359 -2.350 1.00 0.00 H new ATOM 0 HA MET A 21 4.450 -2.862 -4.624 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.232 -3.588 -3.925 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.344 -2.663 -2.441 1.00 0.00 H new ATOM 0 HG2 MET A 21 0.898 -1.558 -4.103 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.271 -0.559 -3.670 1.00 0.00 H new ATOM 0 HE1 MET A 21 1.967 -2.897 -7.676 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.448 -3.701 -6.163 1.00 0.00 H new ATOM 0 HE3 MET A 21 0.807 -3.034 -6.334 1.00 0.00 H new ATOM 322 N LYS A 22 5.481 -0.792 -3.997 1.00 0.00 N ATOM 323 CA LYS A 22 6.088 0.479 -3.731 1.00 0.00 C ATOM 324 C LYS A 22 5.015 1.541 -3.665 1.00 0.00 C ATOM 325 O LYS A 22 4.208 1.696 -4.600 1.00 0.00 O ATOM 326 CB LYS A 22 7.141 0.820 -4.788 1.00 0.00 C ATOM 327 CG LYS A 22 8.286 -0.182 -4.859 1.00 0.00 C ATOM 328 CD LYS A 22 9.310 0.226 -5.899 1.00 0.00 C ATOM 329 CE LYS A 22 10.453 -0.776 -6.002 1.00 0.00 C ATOM 330 NZ LYS A 22 11.197 -0.928 -4.734 1.00 0.00 N ATOM 0 H LYS A 22 5.672 -1.160 -4.929 1.00 0.00 H new ATOM 0 HA LYS A 22 6.602 0.434 -2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.658 0.876 -5.764 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.548 1.809 -4.576 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.766 -0.259 -3.883 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.893 -1.170 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.823 0.320 -6.869 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.711 1.208 -5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.055 -1.745 -6.303 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.140 -0.457 -6.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.059 -1.486 -4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.457 0.011 -4.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.599 -1.416 -4.037 1.00 0.00 H new ATOM 344 N LYS A 23 4.977 2.223 -2.567 1.00 0.00 N ATOM 345 CA LYS A 23 4.000 3.240 -2.326 1.00 0.00 C ATOM 346 C LYS A 23 4.646 4.596 -2.457 1.00 0.00 C ATOM 347 O LYS A 23 5.829 4.768 -2.141 1.00 0.00 O ATOM 348 CB LYS A 23 3.333 3.031 -0.954 1.00 0.00 C ATOM 349 CG LYS A 23 4.300 2.926 0.219 1.00 0.00 C ATOM 350 CD LYS A 23 3.567 2.530 1.489 1.00 0.00 C ATOM 351 CE LYS A 23 4.510 2.389 2.678 1.00 0.00 C ATOM 352 NZ LYS A 23 5.578 1.384 2.443 1.00 0.00 N ATOM 0 H LYS A 23 5.634 2.089 -1.798 1.00 0.00 H new ATOM 0 HA LYS A 23 3.206 3.178 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.648 3.859 -0.769 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.732 2.123 -0.993 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.072 2.190 -0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.804 3.881 0.367 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.808 3.278 1.716 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.046 1.586 1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.966 3.356 2.892 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.937 2.105 3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.075 1.190 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.154 0.505 2.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.254 1.753 1.744 1.00 0.00 H new ATOM 366 N ARG A 24 3.902 5.538 -2.933 1.00 0.00 N ATOM 367 CA ARG A 24 4.430 6.838 -3.207 1.00 0.00 C ATOM 368 C ARG A 24 3.714 7.883 -2.386 1.00 0.00 C ATOM 369 O ARG A 24 2.673 8.410 -2.788 1.00 0.00 O ATOM 370 CB ARG A 24 4.326 7.128 -4.699 1.00 0.00 C ATOM 371 CG ARG A 24 4.862 8.471 -5.129 1.00 0.00 C ATOM 372 CD ARG A 24 4.707 8.634 -6.614 1.00 0.00 C ATOM 373 NE ARG A 24 5.083 9.963 -7.066 1.00 0.00 N ATOM 374 CZ ARG A 24 4.574 10.550 -8.150 1.00 0.00 C ATOM 375 NH1 ARG A 24 3.720 9.887 -8.934 1.00 0.00 N ATOM 376 NH2 ARG A 24 4.921 11.790 -8.458 1.00 0.00 N ATOM 0 H ARG A 24 2.910 5.431 -3.144 1.00 0.00 H new ATOM 0 HA ARG A 24 5.483 6.869 -2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.861 6.350 -5.243 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.279 7.061 -4.994 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.329 9.268 -4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.913 8.558 -4.853 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.321 7.892 -7.125 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.672 8.437 -6.893 1.00 0.00 H new ATOM 0 HE ARG A 24 5.777 10.477 -6.523 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.455 8.929 -8.704 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.332 10.339 -9.762 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.578 12.298 -7.866 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.531 12.238 -9.287 1.00 0.00 H new ATOM 390 N CYS A 25 4.231 8.119 -1.221 1.00 0.00 N ATOM 391 CA CYS A 25 3.688 9.077 -0.300 1.00 0.00 C ATOM 392 C CYS A 25 4.840 9.671 0.481 1.00 0.00 C ATOM 393 O CYS A 25 5.262 9.065 1.481 1.00 0.00 O ATOM 394 CB CYS A 25 2.710 8.400 0.659 1.00 0.00 C ATOM 395 SG CYS A 25 1.352 7.487 -0.147 1.00 0.00 S ATOM 396 OXT CYS A 25 5.385 10.709 0.063 1.00 0.00 O ATOM 0 H CYS A 25 5.062 7.641 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 25 3.148 9.853 -0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.265 7.710 1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.280 9.159 1.313 1.00 0.00 H new