USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot -1:sc= -0.406 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -1.08 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 31 HIS : no HD1:sc= 0.148 K(o=-4.9,f=-6.6) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -3.56 K(o=-4.9,f=-6.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.675 X(o=-0.67,f=-0.26) USER MOD Single : A 36 THR OG1 : rot -21:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.121 -5.759 -7.006 1.00 0.00 N ATOM 122 CA PRO A 12 -9.381 -5.316 -8.379 1.00 0.00 C ATOM 123 C PRO A 12 -8.265 -4.432 -8.924 1.00 0.00 C ATOM 124 O PRO A 12 -7.773 -4.649 -10.032 1.00 0.00 O ATOM 125 CB PRO A 12 -10.682 -4.518 -8.254 1.00 0.00 C ATOM 126 CG PRO A 12 -10.704 -4.050 -6.839 1.00 0.00 C ATOM 127 CD PRO A 12 -10.031 -5.128 -6.036 1.00 0.00 C ATOM 0 HA PRO A 12 -9.444 -6.155 -9.073 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.700 -3.679 -8.949 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.550 -5.138 -8.480 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.180 -3.100 -6.734 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.726 -3.889 -6.497 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.488 -4.716 -5.185 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.752 -5.842 -5.638 1.00 0.00 H new ATOM 135 N TYR A 13 -7.868 -3.436 -8.140 1.00 0.00 N ATOM 136 CA TYR A 13 -6.811 -2.518 -8.545 1.00 0.00 C ATOM 137 C TYR A 13 -5.487 -2.885 -7.881 1.00 0.00 C ATOM 138 O TYR A 13 -5.449 -3.262 -6.710 1.00 0.00 O ATOM 139 CB TYR A 13 -7.191 -1.080 -8.190 1.00 0.00 C ATOM 140 CG TYR A 13 -8.589 -0.699 -8.620 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.842 -0.251 -9.911 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.658 -0.788 -7.737 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.118 0.099 -10.309 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.937 -0.442 -8.126 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.163 0.001 -9.413 1.00 0.00 C ATOM 146 OH TYR A 13 -12.436 0.348 -9.804 1.00 0.00 O ATOM 0 H TYR A 13 -8.263 -3.244 -7.219 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.690 -2.598 -9.625 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.102 -0.945 -7.112 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.479 -0.399 -8.656 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.027 -0.175 -10.616 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.486 -1.134 -6.729 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.297 0.447 -11.316 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.756 -0.518 -7.426 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.055 0.220 -9.055 1.00 0.00 H new ATOM 156 N LYS A 14 -4.401 -2.771 -8.638 1.00 0.00 N ATOM 157 CA LYS A 14 -3.073 -3.088 -8.125 1.00 0.00 C ATOM 158 C LYS A 14 -2.037 -2.098 -8.650 1.00 0.00 C ATOM 159 O LYS A 14 -2.036 -1.753 -9.832 1.00 0.00 O ATOM 160 CB LYS A 14 -2.679 -4.513 -8.519 1.00 0.00 C ATOM 161 CG LYS A 14 -3.645 -5.572 -8.018 1.00 0.00 C ATOM 162 CD LYS A 14 -4.746 -5.846 -9.029 1.00 0.00 C ATOM 163 CE LYS A 14 -5.233 -7.284 -8.947 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.316 -8.222 -9.652 1.00 0.00 N ATOM 0 H LYS A 14 -4.414 -2.461 -9.610 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.102 -3.014 -7.038 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.615 -4.576 -9.605 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.684 -4.727 -8.129 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.101 -6.494 -7.812 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.087 -5.246 -7.077 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.581 -5.168 -8.852 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.377 -5.643 -10.034 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.320 -7.579 -7.901 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.230 -7.355 -9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.683 -9.192 -9.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.252 -7.957 -10.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.371 -8.173 -9.221 1.00 0.00 H new ATOM 178 N CYS A 15 -1.156 -1.647 -7.764 1.00 0.00 N ATOM 179 CA CYS A 15 -0.113 -0.698 -8.137 1.00 0.00 C ATOM 180 C CYS A 15 0.811 -1.294 -9.195 1.00 0.00 C ATOM 181 O CYS A 15 0.902 -2.513 -9.340 1.00 0.00 O ATOM 182 CB CYS A 15 0.699 -0.291 -6.906 1.00 0.00 C ATOM 183 SG CYS A 15 1.804 1.131 -7.182 1.00 0.00 S ATOM 0 H CYS A 15 -1.143 -1.923 -6.782 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.594 0.186 -8.556 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.013 -0.052 -6.094 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.295 -1.143 -6.579 1.00 0.00 H new ATOM 0 HG CYS A 15 1.696 1.532 -8.414 1.00 0.00 H new ATOM 188 N VAL A 16 1.495 -0.425 -9.932 1.00 0.00 N ATOM 189 CA VAL A 16 2.414 -0.864 -10.976 1.00 0.00 C ATOM 190 C VAL A 16 3.862 -0.757 -10.514 1.00 0.00 C ATOM 191 O VAL A 16 4.755 -1.378 -11.090 1.00 0.00 O ATOM 192 CB VAL A 16 2.235 -0.039 -12.264 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.713 1.390 -12.054 1.00 0.00 C ATOM 194 CG2 VAL A 16 2.975 -0.692 -13.422 1.00 0.00 C ATOM 0 H VAL A 16 1.430 0.587 -9.826 1.00 0.00 H new ATOM 0 HA VAL A 16 2.179 -1.907 -11.186 1.00 0.00 H new ATOM 0 HB VAL A 16 1.174 -0.009 -12.511 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.579 1.958 -12.975 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.135 1.853 -11.255 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.769 1.384 -11.782 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.838 -0.096 -14.324 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.037 -0.754 -13.186 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.581 -1.695 -13.586 1.00 0.00 H new ATOM 204 N GLU A 17 4.088 0.033 -9.469 1.00 0.00 N ATOM 205 CA GLU A 17 5.430 0.221 -8.930 1.00 0.00 C ATOM 206 C GLU A 17 5.810 -0.930 -8.003 1.00 0.00 C ATOM 207 O GLU A 17 6.872 -1.535 -8.149 1.00 0.00 O ATOM 208 CB GLU A 17 5.518 1.549 -8.174 1.00 0.00 C ATOM 209 CG GLU A 17 5.131 2.754 -9.015 1.00 0.00 C ATOM 210 CD GLU A 17 3.652 3.076 -8.927 1.00 0.00 C ATOM 211 OE1 GLU A 17 2.847 2.339 -9.534 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.299 4.064 -8.249 1.00 0.00 O ATOM 0 H GLU A 17 3.360 0.553 -8.979 1.00 0.00 H new ATOM 0 HA GLU A 17 6.130 0.239 -9.765 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.869 1.503 -7.299 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.536 1.683 -7.809 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.708 3.620 -8.689 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.397 2.567 -10.055 1.00 0.00 H new ATOM 219 N CYS A 18 4.934 -1.227 -7.048 1.00 0.00 N ATOM 220 CA CYS A 18 5.176 -2.304 -6.096 1.00 0.00 C ATOM 221 C CYS A 18 4.317 -3.522 -6.423 1.00 0.00 C ATOM 222 O CYS A 18 4.779 -4.659 -6.347 1.00 0.00 O ATOM 223 CB CYS A 18 4.885 -1.828 -4.671 1.00 0.00 C ATOM 224 SG CYS A 18 3.229 -1.103 -4.453 1.00 0.00 S ATOM 0 H CYS A 18 4.050 -0.736 -6.913 1.00 0.00 H new ATOM 0 HA CYS A 18 6.225 -2.591 -6.169 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.994 -2.671 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.634 -1.089 -4.386 1.00 0.00 H new ATOM 0 HG CYS A 18 2.993 -0.262 -5.416 1.00 0.00 H new ATOM 229 N GLY A 19 3.062 -3.274 -6.787 1.00 0.00 N ATOM 230 CA GLY A 19 2.158 -4.359 -7.119 1.00 0.00 C ATOM 231 C GLY A 19 1.122 -4.602 -6.039 1.00 0.00 C ATOM 232 O GLY A 19 0.469 -5.646 -6.019 1.00 0.00 O ATOM 0 H GLY A 19 2.656 -2.341 -6.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.653 -4.133 -8.058 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.733 -5.271 -7.278 1.00 0.00 H new ATOM 236 N LYS A 20 0.972 -3.638 -5.138 1.00 0.00 N ATOM 237 CA LYS A 20 0.009 -3.751 -4.049 1.00 0.00 C ATOM 238 C LYS A 20 -1.394 -4.013 -4.588 1.00 0.00 C ATOM 239 O LYS A 20 -1.585 -4.188 -5.791 1.00 0.00 O ATOM 240 CB LYS A 20 0.012 -2.476 -3.203 1.00 0.00 C ATOM 241 CG LYS A 20 1.139 -2.422 -2.188 1.00 0.00 C ATOM 242 CD LYS A 20 0.932 -3.430 -1.070 1.00 0.00 C ATOM 243 CE LYS A 20 2.257 -3.921 -0.508 1.00 0.00 C ATOM 244 NZ LYS A 20 2.727 -3.075 0.624 1.00 0.00 N ATOM 0 H LYS A 20 1.505 -2.769 -5.140 1.00 0.00 H new ATOM 0 HA LYS A 20 0.303 -4.595 -3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.088 -1.612 -3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.941 -2.395 -2.680 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.088 -2.620 -2.686 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.203 -1.419 -1.767 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.344 -2.975 -0.273 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.358 -4.278 -1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.149 -4.952 -0.170 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.009 -3.921 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.633 -3.442 0.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.855 -2.096 0.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.022 -3.095 1.388 1.00 0.00 H new ATOM 258 N GLY A 21 -2.374 -4.038 -3.690 1.00 0.00 N ATOM 259 CA GLY A 21 -3.747 -4.277 -4.095 1.00 0.00 C ATOM 260 C GLY A 21 -4.741 -3.481 -3.273 1.00 0.00 C ATOM 261 O GLY A 21 -4.839 -3.662 -2.059 1.00 0.00 O ATOM 0 H GLY A 21 -2.241 -3.897 -2.689 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.862 -4.019 -5.148 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.971 -5.340 -4.001 1.00 0.00 H new ATOM 265 N TYR A 22 -5.480 -2.598 -3.935 1.00 0.00 N ATOM 266 CA TYR A 22 -6.469 -1.768 -3.257 1.00 0.00 C ATOM 267 C TYR A 22 -7.874 -2.067 -3.771 1.00 0.00 C ATOM 268 O TYR A 22 -8.108 -2.126 -4.978 1.00 0.00 O ATOM 269 CB TYR A 22 -6.145 -0.287 -3.456 1.00 0.00 C ATOM 270 CG TYR A 22 -4.921 0.173 -2.697 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.644 -0.162 -3.131 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.041 0.942 -1.546 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.523 0.255 -2.440 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.926 1.365 -0.850 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.669 1.019 -1.300 1.00 0.00 C ATOM 276 OH TYR A 22 -1.554 1.437 -0.610 1.00 0.00 O ATOM 0 H TYR A 22 -5.413 -2.438 -4.940 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.434 -2.000 -2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.996 -0.096 -4.519 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.002 0.309 -3.142 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.526 -0.758 -4.024 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.024 1.214 -1.189 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.538 -0.015 -2.790 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.038 1.964 0.042 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.830 1.966 0.168 1.00 0.00 H new ATOM 286 N LYS A 23 -8.808 -2.253 -2.845 1.00 0.00 N ATOM 287 CA LYS A 23 -10.192 -2.544 -3.201 1.00 0.00 C ATOM 288 C LYS A 23 -10.729 -1.510 -4.185 1.00 0.00 C ATOM 289 O LYS A 23 -11.459 -1.847 -5.117 1.00 0.00 O ATOM 290 CB LYS A 23 -11.068 -2.572 -1.946 1.00 0.00 C ATOM 291 CG LYS A 23 -12.389 -3.296 -2.142 1.00 0.00 C ATOM 292 CD LYS A 23 -13.240 -3.254 -0.884 1.00 0.00 C ATOM 293 CE LYS A 23 -14.143 -2.030 -0.862 1.00 0.00 C ATOM 294 NZ LYS A 23 -15.376 -2.265 -0.062 1.00 0.00 N ATOM 0 H LYS A 23 -8.632 -2.207 -1.841 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.220 -3.524 -3.678 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.516 -3.053 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.268 -1.548 -1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.936 -2.840 -2.968 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.199 -4.333 -2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.848 -4.157 -0.824 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.594 -3.246 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.597 -1.183 -0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.418 -1.763 -1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.965 -1.408 -0.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.911 -3.057 -0.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.115 -2.495 0.918 1.00 0.00 H new ATOM 308 N ARG A 24 -10.362 -0.250 -3.972 1.00 0.00 N ATOM 309 CA ARG A 24 -10.807 0.832 -4.841 1.00 0.00 C ATOM 310 C ARG A 24 -9.616 1.595 -5.413 1.00 0.00 C ATOM 311 O ARG A 24 -8.645 1.868 -4.708 1.00 0.00 O ATOM 312 CB ARG A 24 -11.718 1.791 -4.071 1.00 0.00 C ATOM 313 CG ARG A 24 -11.124 2.273 -2.758 1.00 0.00 C ATOM 314 CD ARG A 24 -11.977 3.362 -2.127 1.00 0.00 C ATOM 315 NE ARG A 24 -11.299 4.009 -1.007 1.00 0.00 N ATOM 316 CZ ARG A 24 -11.938 4.626 -0.019 1.00 0.00 C ATOM 317 NH1 ARG A 24 -13.262 4.681 -0.013 1.00 0.00 N ATOM 318 NH2 ARG A 24 -11.251 5.191 0.966 1.00 0.00 N ATOM 0 H ARG A 24 -9.758 0.046 -3.205 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.367 0.394 -5.667 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.937 2.654 -4.700 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.667 1.294 -3.870 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.035 1.434 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.117 2.652 -2.931 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.226 4.109 -2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.917 2.932 -1.782 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.280 3.986 -0.982 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.794 4.249 -0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.749 5.156 0.747 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.232 5.152 0.965 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.742 5.665 1.724 1.00 0.00 H new ATOM 332 N ARG A 25 -9.698 1.935 -6.695 1.00 0.00 N ATOM 333 CA ARG A 25 -8.627 2.664 -7.363 1.00 0.00 C ATOM 334 C ARG A 25 -8.307 3.959 -6.622 1.00 0.00 C ATOM 335 O ARG A 25 -7.147 4.246 -6.323 1.00 0.00 O ATOM 336 CB ARG A 25 -9.016 2.974 -8.809 1.00 0.00 C ATOM 337 CG ARG A 25 -7.824 3.147 -9.737 1.00 0.00 C ATOM 338 CD ARG A 25 -8.227 2.997 -11.195 1.00 0.00 C ATOM 339 NE ARG A 25 -9.127 4.062 -11.628 1.00 0.00 N ATOM 340 CZ ARG A 25 -9.807 4.032 -12.768 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.690 2.996 -13.587 1.00 0.00 N ATOM 342 NH2 ARG A 25 -10.607 5.040 -13.092 1.00 0.00 N ATOM 0 H ARG A 25 -10.496 1.717 -7.292 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.737 2.035 -7.361 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.646 2.169 -9.187 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.616 3.884 -8.828 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.379 4.130 -9.581 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.060 2.409 -9.492 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.334 3.001 -11.820 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.712 2.032 -11.339 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.240 4.874 -11.021 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.076 2.219 -13.342 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.214 2.976 -14.462 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.700 5.839 -12.465 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.129 5.016 -13.968 1.00 0.00 H new ATOM 356 N LEU A 26 -9.342 4.738 -6.329 1.00 0.00 N ATOM 357 CA LEU A 26 -9.172 6.004 -5.624 1.00 0.00 C ATOM 358 C LEU A 26 -8.081 5.894 -4.564 1.00 0.00 C ATOM 359 O LEU A 26 -7.150 6.699 -4.531 1.00 0.00 O ATOM 360 CB LEU A 26 -10.490 6.428 -4.974 1.00 0.00 C ATOM 361 CG LEU A 26 -10.670 7.929 -4.740 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.679 8.430 -3.702 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.511 8.695 -6.046 1.00 0.00 C ATOM 0 H LEU A 26 -10.308 4.515 -6.569 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.872 6.760 -6.350 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.310 6.077 -5.600 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.580 5.918 -4.015 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.678 8.100 -4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.822 9.500 -3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.840 7.904 -2.761 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.663 8.246 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.642 9.761 -5.861 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.516 8.517 -6.453 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.261 8.356 -6.760 1.00 0.00 H new ATOM 375 N ASP A 27 -8.201 4.892 -3.700 1.00 0.00 N ATOM 376 CA ASP A 27 -7.224 4.674 -2.641 1.00 0.00 C ATOM 377 C ASP A 27 -5.830 4.457 -3.223 1.00 0.00 C ATOM 378 O ASP A 27 -4.866 5.102 -2.810 1.00 0.00 O ATOM 379 CB ASP A 27 -7.625 3.471 -1.786 1.00 0.00 C ATOM 380 CG ASP A 27 -7.138 3.589 -0.355 1.00 0.00 C ATOM 381 OD1 ASP A 27 -6.716 4.696 0.038 1.00 0.00 O ATOM 382 OD2 ASP A 27 -7.179 2.574 0.372 1.00 0.00 O ATOM 0 H ASP A 27 -8.966 4.218 -3.713 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.202 5.565 -2.013 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.710 3.372 -1.790 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.220 2.562 -2.231 1.00 0.00 H new ATOM 387 N LEU A 28 -5.732 3.545 -4.183 1.00 0.00 N ATOM 388 CA LEU A 28 -4.456 3.242 -4.823 1.00 0.00 C ATOM 389 C LEU A 28 -3.827 4.502 -5.407 1.00 0.00 C ATOM 390 O LEU A 28 -2.666 4.811 -5.137 1.00 0.00 O ATOM 391 CB LEU A 28 -4.650 2.197 -5.923 1.00 0.00 C ATOM 392 CG LEU A 28 -3.474 2.006 -6.881 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.543 0.916 -6.372 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.974 1.672 -8.279 1.00 0.00 C ATOM 0 H LEU A 28 -6.520 3.002 -4.536 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.783 2.841 -4.065 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.868 1.239 -5.452 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.528 2.472 -6.507 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.915 2.940 -6.930 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.712 0.794 -7.066 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.158 1.195 -5.391 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.091 -0.023 -6.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.123 1.539 -8.948 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.557 0.752 -8.247 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.600 2.485 -8.645 1.00 0.00 H new ATOM 406 N ASP A 29 -4.601 5.227 -6.207 1.00 0.00 N ATOM 407 CA ASP A 29 -4.120 6.457 -6.827 1.00 0.00 C ATOM 408 C ASP A 29 -3.424 7.346 -5.802 1.00 0.00 C ATOM 409 O ASP A 29 -2.430 8.006 -6.110 1.00 0.00 O ATOM 410 CB ASP A 29 -5.281 7.215 -7.473 1.00 0.00 C ATOM 411 CG ASP A 29 -4.829 8.099 -8.618 1.00 0.00 C ATOM 412 OD1 ASP A 29 -3.860 7.724 -9.310 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.444 9.167 -8.822 1.00 0.00 O ATOM 0 H ASP A 29 -5.564 4.985 -6.442 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.398 6.188 -7.598 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.019 6.501 -7.839 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.776 7.827 -6.719 1.00 0.00 H new ATOM 418 N PHE A 30 -3.951 7.360 -4.582 1.00 0.00 N ATOM 419 CA PHE A 30 -3.381 8.171 -3.512 1.00 0.00 C ATOM 420 C PHE A 30 -2.090 7.550 -2.989 1.00 0.00 C ATOM 421 O PHE A 30 -1.232 8.242 -2.440 1.00 0.00 O ATOM 422 CB PHE A 30 -4.387 8.324 -2.369 1.00 0.00 C ATOM 423 CG PHE A 30 -4.252 9.619 -1.621 1.00 0.00 C ATOM 424 CD1 PHE A 30 -3.237 9.798 -0.696 1.00 0.00 C ATOM 425 CD2 PHE A 30 -5.141 10.659 -1.844 1.00 0.00 C ATOM 426 CE1 PHE A 30 -3.109 10.989 -0.006 1.00 0.00 C ATOM 427 CE2 PHE A 30 -5.018 11.852 -1.158 1.00 0.00 C ATOM 428 CZ PHE A 30 -4.002 12.017 -0.237 1.00 0.00 C ATOM 0 H PHE A 30 -4.772 6.819 -4.310 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.151 9.156 -3.918 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.397 8.250 -2.772 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.261 7.496 -1.671 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.537 8.997 -0.511 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.938 10.535 -2.562 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.312 11.115 0.712 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.716 12.655 -1.342 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.906 12.948 0.302 1.00 0.00 H new ATOM 438 N HIS A 31 -1.958 6.238 -3.162 1.00 0.00 N ATOM 439 CA HIS A 31 -0.771 5.522 -2.708 1.00 0.00 C ATOM 440 C HIS A 31 0.420 5.814 -3.615 1.00 0.00 C ATOM 441 O HIS A 31 1.514 6.120 -3.140 1.00 0.00 O ATOM 442 CB HIS A 31 -1.041 4.018 -2.669 1.00 0.00 C ATOM 443 CG HIS A 31 0.187 3.184 -2.870 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.102 2.937 -1.869 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.648 2.537 -3.967 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.073 2.176 -2.340 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.821 1.919 -3.611 1.00 0.00 N ATOM 0 H HIS A 31 -2.658 5.650 -3.613 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.532 5.867 -1.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.491 3.763 -1.710 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.770 3.768 -3.440 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.180 2.512 -4.940 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.928 1.824 -1.781 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.404 1.353 -4.228 1.00 0.00 H new ATOM 455 N GLN A 32 0.200 5.718 -4.922 1.00 0.00 N ATOM 456 CA GLN A 32 1.257 5.970 -5.895 1.00 0.00 C ATOM 457 C GLN A 32 2.037 7.231 -5.537 1.00 0.00 C ATOM 458 O GLN A 32 3.180 7.406 -5.959 1.00 0.00 O ATOM 459 CB GLN A 32 0.664 6.105 -7.299 1.00 0.00 C ATOM 460 CG GLN A 32 0.160 4.792 -7.875 1.00 0.00 C ATOM 461 CD GLN A 32 -0.901 4.990 -8.940 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.887 5.983 -9.668 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.828 4.045 -9.036 1.00 0.00 N ATOM 0 H GLN A 32 -0.700 5.468 -5.332 1.00 0.00 H new ATOM 0 HA GLN A 32 1.943 5.123 -5.877 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.159 6.819 -7.270 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.421 6.518 -7.966 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.998 4.241 -8.301 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.248 4.180 -7.071 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.801 3.239 -8.412 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.567 4.125 -9.734 1.00 0.00 H new ATOM 472 N ARG A 33 1.412 8.106 -4.755 1.00 0.00 N ATOM 473 CA ARG A 33 2.047 9.351 -4.342 1.00 0.00 C ATOM 474 C ARG A 33 3.431 9.087 -3.755 1.00 0.00 C ATOM 475 O ARG A 33 4.362 9.866 -3.958 1.00 0.00 O ATOM 476 CB ARG A 33 1.176 10.076 -3.314 1.00 0.00 C ATOM 477 CG ARG A 33 -0.081 10.691 -3.907 1.00 0.00 C ATOM 478 CD ARG A 33 -0.766 11.620 -2.917 1.00 0.00 C ATOM 479 NE ARG A 33 -0.095 12.914 -2.826 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.709 14.037 -2.470 1.00 0.00 C ATOM 481 NH1 ARG A 33 -2.001 14.025 -2.173 1.00 0.00 N ATOM 482 NH2 ARG A 33 -0.030 15.176 -2.410 1.00 0.00 N ATOM 0 H ARG A 33 0.467 7.975 -4.395 1.00 0.00 H new ATOM 0 HA ARG A 33 2.159 9.982 -5.224 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.892 9.373 -2.531 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.765 10.861 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.175 11.245 -4.810 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.770 9.900 -4.202 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.803 11.770 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.784 11.151 -1.933 1.00 0.00 H new ATOM 0 HE ARG A 33 0.900 12.958 -3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.526 13.152 -2.217 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.470 14.889 -1.900 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.964 15.190 -2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.502 16.038 -2.137 1.00 0.00 H new ATOM 496 N VAL A 34 3.558 7.982 -3.027 1.00 0.00 N ATOM 497 CA VAL A 34 4.828 7.614 -2.412 1.00 0.00 C ATOM 498 C VAL A 34 5.878 7.292 -3.469 1.00 0.00 C ATOM 499 O VAL A 34 7.063 7.575 -3.289 1.00 0.00 O ATOM 500 CB VAL A 34 4.668 6.400 -1.477 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.613 6.678 -0.417 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.317 5.155 -2.277 1.00 0.00 C ATOM 0 H VAL A 34 2.797 7.326 -2.849 1.00 0.00 H new ATOM 0 HA VAL A 34 5.157 8.473 -1.827 1.00 0.00 H new ATOM 0 HB VAL A 34 5.618 6.224 -0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.514 5.809 0.234 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.911 7.543 0.175 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.657 6.881 -0.900 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.208 4.307 -1.601 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.380 5.317 -2.810 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.111 4.947 -2.994 1.00 0.00 H new ATOM 512 N HIS A 35 5.436 6.699 -4.573 1.00 0.00 N ATOM 513 CA HIS A 35 6.338 6.339 -5.662 1.00 0.00 C ATOM 514 C HIS A 35 6.747 7.574 -6.459 1.00 0.00 C ATOM 515 O HIS A 35 7.880 7.675 -6.931 1.00 0.00 O ATOM 516 CB HIS A 35 5.674 5.318 -6.586 1.00 0.00 C ATOM 517 CG HIS A 35 5.452 3.984 -5.943 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.482 3.181 -5.500 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.309 3.313 -5.668 1.00 0.00 C ATOM 520 CE1 HIS A 35 5.983 2.074 -4.982 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.666 2.129 -5.071 1.00 0.00 N ATOM 0 H HIS A 35 4.459 6.457 -4.738 1.00 0.00 H new ATOM 0 HA HIS A 35 7.234 5.895 -5.227 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.716 5.714 -6.922 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.294 5.186 -7.473 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.475 3.407 -5.563 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.304 3.647 -5.879 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.554 1.262 -4.558 1.00 0.00 H new ATOM 529 N THR A 36 5.817 8.512 -6.607 1.00 0.00 N ATOM 530 CA THR A 36 6.080 9.739 -7.348 1.00 0.00 C ATOM 531 C THR A 36 7.150 10.579 -6.660 1.00 0.00 C ATOM 532 O THR A 36 7.963 11.226 -7.319 1.00 0.00 O ATOM 533 CB THR A 36 4.802 10.586 -7.505 1.00 0.00 C ATOM 534 OG1 THR A 36 4.340 11.017 -6.220 1.00 0.00 O ATOM 535 CG2 THR A 36 3.708 9.790 -8.202 1.00 0.00 C ATOM 0 H THR A 36 4.874 8.445 -6.223 1.00 0.00 H new ATOM 0 HA THR A 36 6.434 9.441 -8.335 1.00 0.00 H new ATOM 0 HB THR A 36 5.041 11.457 -8.116 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.712 10.434 -5.526 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.816 10.408 -8.302 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.052 9.487 -9.191 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.472 8.904 -7.613 1.00 0.00 H new