USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 212 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 154:sc= -3.45 USER MOD Set 1.2: A 18 CYS SG : rot -134:sc= -4.34! USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.61 K(o=-18,f=-20) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0157 K(o=-18,f=-19) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -7.94! C(o=-18!,f=-20!) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0272) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -136:sc=-0.00954 (180deg=-0.54) USER MOD Single : A 19 HIS : no HD1:sc= -0.909 X(o=-0.91,f=-0.66) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.319 1.203 -3.633 1.00 0.00 N ATOM 103 CA LYS A 11 5.963 0.366 -2.627 1.00 0.00 C ATOM 104 C LYS A 11 5.174 -0.920 -2.403 1.00 0.00 C ATOM 105 O LYS A 11 3.946 -0.946 -2.488 1.00 0.00 O ATOM 106 CB LYS A 11 6.099 1.130 -1.308 1.00 0.00 C ATOM 107 CG LYS A 11 6.749 2.494 -1.460 1.00 0.00 C ATOM 108 CD LYS A 11 8.158 2.381 -2.017 1.00 0.00 C ATOM 109 CE LYS A 11 8.674 3.727 -2.504 1.00 0.00 C ATOM 110 NZ LYS A 11 10.160 3.747 -2.605 1.00 0.00 N ATOM 0 HA LYS A 11 6.956 0.103 -2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.110 1.255 -0.867 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.686 0.533 -0.611 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.144 3.115 -2.121 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.778 2.994 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.824 1.991 -1.248 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.169 1.666 -2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.241 3.951 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.346 4.511 -1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.469 4.657 -3.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.574 3.626 -1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.476 2.973 -3.223 1.00 0.00 H new ATOM 124 N PRO A 12 5.893 -2.014 -2.110 1.00 0.00 N ATOM 125 CA PRO A 12 5.280 -3.323 -1.865 1.00 0.00 C ATOM 126 C PRO A 12 4.502 -3.363 -0.554 1.00 0.00 C ATOM 127 O PRO A 12 3.811 -4.339 -0.261 1.00 0.00 O ATOM 128 CB PRO A 12 6.481 -4.270 -1.804 1.00 0.00 C ATOM 129 CG PRO A 12 7.623 -3.408 -1.390 1.00 0.00 C ATOM 130 CD PRO A 12 7.361 -2.056 -1.993 1.00 0.00 C ATOM 0 HA PRO A 12 4.553 -3.583 -2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.314 -5.076 -1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.667 -4.736 -2.772 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.690 -3.344 -0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.569 -3.817 -1.745 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.737 -1.253 -1.359 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.845 -1.948 -2.964 1.00 0.00 H new ATOM 138 N TYR A 13 4.618 -2.297 0.230 1.00 0.00 N ATOM 139 CA TYR A 13 3.927 -2.211 1.511 1.00 0.00 C ATOM 140 C TYR A 13 3.273 -0.844 1.687 1.00 0.00 C ATOM 141 O TYR A 13 3.935 0.134 2.035 1.00 0.00 O ATOM 142 CB TYR A 13 4.903 -2.474 2.659 1.00 0.00 C ATOM 143 CG TYR A 13 5.737 -3.721 2.471 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.252 -4.968 2.843 1.00 0.00 C ATOM 145 CD2 TYR A 13 7.011 -3.651 1.921 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.011 -6.110 2.674 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.777 -4.787 1.747 1.00 0.00 C ATOM 148 CZ TYR A 13 7.273 -6.014 2.126 1.00 0.00 C ATOM 149 OH TYR A 13 8.032 -7.149 1.954 1.00 0.00 O ATOM 0 H TYR A 13 5.184 -1.480 0.001 1.00 0.00 H new ATOM 0 HA TYR A 13 3.146 -2.971 1.526 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.567 -1.616 2.764 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.342 -2.559 3.590 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.264 -5.046 3.272 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.409 -2.692 1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.619 -7.072 2.969 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.765 -4.715 1.317 1.00 0.00 H new ATOM 0 HH TYR A 13 8.894 -6.909 1.555 1.00 0.00 H new ATOM 159 N LYS A 14 1.968 -0.785 1.444 1.00 0.00 N ATOM 160 CA LYS A 14 1.221 0.460 1.577 1.00 0.00 C ATOM 161 C LYS A 14 0.082 0.307 2.579 1.00 0.00 C ATOM 162 O LYS A 14 -0.692 -0.649 2.514 1.00 0.00 O ATOM 163 CB LYS A 14 0.664 0.892 0.218 1.00 0.00 C ATOM 164 CG LYS A 14 -0.289 2.072 0.299 1.00 0.00 C ATOM 165 CD LYS A 14 -0.424 2.773 -1.043 1.00 0.00 C ATOM 166 CE LYS A 14 -1.251 1.952 -2.020 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.405 1.020 -2.816 1.00 0.00 N ATOM 0 H LYS A 14 1.406 -1.585 1.154 1.00 0.00 H new ATOM 0 HA LYS A 14 1.904 1.227 1.944 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.494 1.150 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.146 0.048 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.269 1.728 0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.070 2.780 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.890 3.748 -0.900 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.566 2.951 -1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.002 1.383 -1.472 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.787 2.621 -2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.698 1.051 -3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.592 1.305 -2.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.517 0.052 -2.452 1.00 0.00 H new ATOM 181 N CYS A 15 -0.017 1.255 3.506 1.00 0.00 N ATOM 182 CA CYS A 15 -1.062 1.226 4.522 1.00 0.00 C ATOM 183 C CYS A 15 -2.427 0.966 3.891 1.00 0.00 C ATOM 184 O CYS A 15 -2.647 1.265 2.717 1.00 0.00 O ATOM 185 CB CYS A 15 -1.088 2.547 5.294 1.00 0.00 C ATOM 186 SG CYS A 15 -1.536 2.372 7.051 1.00 0.00 S ATOM 0 H CYS A 15 0.615 2.053 3.574 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.840 0.413 5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.106 3.015 5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.797 3.222 4.815 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.022 3.354 7.730 1.00 0.00 H new ATOM 191 N ASP A 16 -3.339 0.407 4.678 1.00 0.00 N ATOM 192 CA ASP A 16 -4.683 0.107 4.198 1.00 0.00 C ATOM 193 C ASP A 16 -5.716 0.997 4.882 1.00 0.00 C ATOM 194 O ASP A 16 -6.914 0.714 4.850 1.00 0.00 O ATOM 195 CB ASP A 16 -5.019 -1.365 4.442 1.00 0.00 C ATOM 196 CG ASP A 16 -6.009 -1.909 3.431 1.00 0.00 C ATOM 197 OD1 ASP A 16 -5.596 -2.180 2.284 1.00 0.00 O ATOM 198 OD2 ASP A 16 -7.196 -2.062 3.786 1.00 0.00 O ATOM 0 H ASP A 16 -3.172 0.152 5.652 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.711 0.305 3.127 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.103 -1.955 4.403 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.429 -1.479 5.445 1.00 0.00 H new ATOM 203 N VAL A 17 -5.244 2.074 5.503 1.00 0.00 N ATOM 204 CA VAL A 17 -6.126 3.006 6.195 1.00 0.00 C ATOM 205 C VAL A 17 -5.881 4.439 5.736 1.00 0.00 C ATOM 206 O VAL A 17 -6.817 5.228 5.602 1.00 0.00 O ATOM 207 CB VAL A 17 -5.937 2.928 7.722 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.484 2.638 8.066 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.402 4.217 8.382 1.00 0.00 C ATOM 0 H VAL A 17 -4.255 2.322 5.541 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.148 2.718 5.947 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.547 2.110 8.105 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.370 2.587 9.149 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.188 1.686 7.624 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.851 3.433 7.672 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.261 4.145 9.460 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.820 5.054 7.996 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.458 4.377 8.164 1.00 0.00 H new ATOM 219 N CYS A 18 -4.617 4.769 5.495 1.00 0.00 N ATOM 220 CA CYS A 18 -4.247 6.108 5.051 1.00 0.00 C ATOM 221 C CYS A 18 -3.613 6.064 3.663 1.00 0.00 C ATOM 222 O CYS A 18 -3.491 7.089 2.992 1.00 0.00 O ATOM 223 CB CYS A 18 -3.279 6.749 6.046 1.00 0.00 C ATOM 224 SG CYS A 18 -1.575 6.115 5.940 1.00 0.00 S ATOM 0 H CYS A 18 -3.831 4.127 5.600 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.154 6.710 4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.265 7.826 5.880 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.653 6.587 7.057 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.131 5.861 7.135 1.00 0.00 H new ATOM 229 N HIS A 19 -3.211 4.870 3.240 1.00 0.00 N ATOM 230 CA HIS A 19 -2.590 4.692 1.932 1.00 0.00 C ATOM 231 C HIS A 19 -1.153 5.206 1.938 1.00 0.00 C ATOM 232 O HIS A 19 -0.744 5.947 1.044 1.00 0.00 O ATOM 233 CB HIS A 19 -3.399 5.417 0.857 1.00 0.00 C ATOM 234 CG HIS A 19 -4.881 5.287 1.032 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.772 6.274 0.668 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.627 4.275 1.535 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.001 5.877 0.941 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.942 4.667 1.467 1.00 0.00 N ATOM 0 H HIS A 19 -3.304 4.012 3.783 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.575 3.626 1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.132 6.474 0.864 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.121 5.025 -0.121 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.257 3.335 1.918 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.902 6.445 0.764 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.742 4.114 1.773 1.00 0.00 H new ATOM 246 N LYS A 20 -0.392 4.809 2.952 1.00 0.00 N ATOM 247 CA LYS A 20 0.999 5.228 3.076 1.00 0.00 C ATOM 248 C LYS A 20 1.941 4.145 2.562 1.00 0.00 C ATOM 249 O LYS A 20 2.103 3.100 3.191 1.00 0.00 O ATOM 250 CB LYS A 20 1.327 5.555 4.534 1.00 0.00 C ATOM 251 CG LYS A 20 1.087 7.009 4.901 1.00 0.00 C ATOM 252 CD LYS A 20 2.261 7.887 4.497 1.00 0.00 C ATOM 253 CE LYS A 20 3.447 7.693 5.429 1.00 0.00 C ATOM 254 NZ LYS A 20 4.524 8.688 5.169 1.00 0.00 N ATOM 0 H LYS A 20 -0.716 4.197 3.701 1.00 0.00 H new ATOM 0 HA LYS A 20 1.138 6.123 2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.724 4.921 5.184 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.371 5.308 4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.180 7.364 4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.922 7.092 5.975 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.558 7.652 3.475 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.955 8.933 4.508 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.114 7.780 6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.845 6.686 5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.315 8.523 5.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.859 8.589 4.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.151 9.648 5.311 1.00 0.00 H new ATOM 268 N SER A 21 2.563 4.403 1.415 1.00 0.00 N ATOM 269 CA SER A 21 3.488 3.449 0.816 1.00 0.00 C ATOM 270 C SER A 21 4.724 3.267 1.691 1.00 0.00 C ATOM 271 O SER A 21 5.117 4.173 2.426 1.00 0.00 O ATOM 272 CB SER A 21 3.902 3.916 -0.581 1.00 0.00 C ATOM 273 OG SER A 21 4.693 5.090 -0.512 1.00 0.00 O ATOM 0 H SER A 21 2.443 5.265 0.883 1.00 0.00 H new ATOM 0 HA SER A 21 2.978 2.489 0.734 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.461 3.126 -1.081 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.013 4.107 -1.182 1.00 0.00 H new ATOM 0 HG SER A 21 4.946 5.367 -1.417 1.00 0.00 H new ATOM 279 N PHE A 22 5.334 2.089 1.606 1.00 0.00 N ATOM 280 CA PHE A 22 6.525 1.787 2.391 1.00 0.00 C ATOM 281 C PHE A 22 7.390 0.746 1.687 1.00 0.00 C ATOM 282 O PHE A 22 7.029 -0.428 1.610 1.00 0.00 O ATOM 283 CB PHE A 22 6.131 1.283 3.781 1.00 0.00 C ATOM 284 CG PHE A 22 5.427 2.314 4.616 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.149 3.247 5.343 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.043 2.350 4.673 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.504 4.197 6.111 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.393 3.298 5.440 1.00 0.00 C ATOM 289 CZ PHE A 22 4.124 4.222 6.161 1.00 0.00 C ATOM 0 H PHE A 22 5.023 1.328 1.002 1.00 0.00 H new ATOM 0 HA PHE A 22 7.104 2.705 2.495 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.485 0.412 3.673 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.027 0.952 4.306 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.228 3.231 5.309 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.466 1.630 4.112 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.078 4.920 6.672 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.314 3.316 5.476 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.618 4.962 6.762 1.00 0.00 H new ATOM 299 N ARG A 23 8.534 1.186 1.173 1.00 0.00 N ATOM 300 CA ARG A 23 9.451 0.295 0.473 1.00 0.00 C ATOM 301 C ARG A 23 9.677 -0.987 1.270 1.00 0.00 C ATOM 302 O ARG A 23 9.903 -2.054 0.698 1.00 0.00 O ATOM 303 CB ARG A 23 10.788 0.996 0.224 1.00 0.00 C ATOM 304 CG ARG A 23 11.861 0.078 -0.338 1.00 0.00 C ATOM 305 CD ARG A 23 12.992 0.869 -0.976 1.00 0.00 C ATOM 306 NE ARG A 23 13.794 0.047 -1.878 1.00 0.00 N ATOM 307 CZ ARG A 23 14.816 0.516 -2.587 1.00 0.00 C ATOM 308 NH1 ARG A 23 15.158 1.794 -2.497 1.00 0.00 N ATOM 309 NH2 ARG A 23 15.498 -0.295 -3.386 1.00 0.00 N ATOM 0 H ARG A 23 8.848 2.155 1.228 1.00 0.00 H new ATOM 0 HA ARG A 23 9.003 0.033 -0.485 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.631 1.824 -0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.143 1.426 1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.259 -0.549 0.460 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.419 -0.589 -1.078 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.578 1.713 -1.527 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.632 1.281 -0.195 1.00 0.00 H new ATOM 0 HE ARG A 23 13.557 -0.941 -1.969 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.637 2.419 -1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.943 2.152 -3.042 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.238 -1.279 -3.456 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.282 0.066 -3.930 1.00 0.00 H new ATOM 323 N TYR A 24 9.616 -0.874 2.592 1.00 0.00 N ATOM 324 CA TYR A 24 9.817 -2.022 3.468 1.00 0.00 C ATOM 325 C TYR A 24 8.546 -2.342 4.247 1.00 0.00 C ATOM 326 O TYR A 24 7.763 -1.451 4.574 1.00 0.00 O ATOM 327 CB TYR A 24 10.970 -1.755 4.437 1.00 0.00 C ATOM 328 CG TYR A 24 12.324 -1.700 3.768 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.608 -0.736 2.808 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.320 -2.612 4.095 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.844 -0.683 2.194 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.560 -2.565 3.486 1.00 0.00 C ATOM 333 CZ TYR A 24 14.817 -1.599 2.536 1.00 0.00 C ATOM 334 OH TYR A 24 16.049 -1.548 1.927 1.00 0.00 O ATOM 0 H TYR A 24 9.429 0.001 3.081 1.00 0.00 H new ATOM 0 HA TYR A 24 10.066 -2.882 2.846 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.790 -0.811 4.951 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.982 -2.535 5.198 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.849 -0.016 2.538 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.122 -3.371 4.838 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.048 0.072 1.449 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.323 -3.281 3.753 1.00 0.00 H new ATOM 0 HH TYR A 24 16.619 -2.262 2.282 1.00 0.00 H new ATOM 344 N GLY A 25 8.347 -3.623 4.543 1.00 0.00 N ATOM 345 CA GLY A 25 7.170 -4.040 5.282 1.00 0.00 C ATOM 346 C GLY A 25 7.196 -3.574 6.724 1.00 0.00 C ATOM 347 O GLY A 25 6.177 -3.140 7.262 1.00 0.00 O ATOM 0 H GLY A 25 8.980 -4.379 4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.279 -3.647 4.792 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.095 -5.127 5.256 1.00 0.00 H new ATOM 351 N SER A 26 8.363 -3.666 7.353 1.00 0.00 N ATOM 352 CA SER A 26 8.516 -3.255 8.744 1.00 0.00 C ATOM 353 C SER A 26 8.115 -1.794 8.927 1.00 0.00 C ATOM 354 O SER A 26 7.427 -1.443 9.885 1.00 0.00 O ATOM 355 CB SER A 26 9.962 -3.459 9.202 1.00 0.00 C ATOM 356 OG SER A 26 10.188 -4.803 9.591 1.00 0.00 O ATOM 0 H SER A 26 9.216 -4.021 6.922 1.00 0.00 H new ATOM 0 HA SER A 26 7.858 -3.874 9.354 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.644 -3.191 8.395 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.180 -2.794 10.037 1.00 0.00 H new ATOM 0 HG SER A 26 11.119 -4.908 9.878 1.00 0.00 H new ATOM 362 N SER A 27 8.549 -0.947 7.999 1.00 0.00 N ATOM 363 CA SER A 27 8.239 0.476 8.058 1.00 0.00 C ATOM 364 C SER A 27 6.733 0.700 8.155 1.00 0.00 C ATOM 365 O SER A 27 6.258 1.444 9.015 1.00 0.00 O ATOM 366 CB SER A 27 8.794 1.192 6.825 1.00 0.00 C ATOM 367 OG SER A 27 10.194 1.005 6.714 1.00 0.00 O ATOM 0 H SER A 27 9.116 -1.222 7.197 1.00 0.00 H new ATOM 0 HA SER A 27 8.709 0.888 8.951 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.301 0.815 5.929 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.570 2.257 6.887 1.00 0.00 H new ATOM 0 HG SER A 27 10.524 1.471 5.917 1.00 0.00 H new ATOM 373 N LEU A 28 5.986 0.052 7.268 1.00 0.00 N ATOM 374 CA LEU A 28 4.533 0.180 7.253 1.00 0.00 C ATOM 375 C LEU A 28 3.951 -0.051 8.644 1.00 0.00 C ATOM 376 O LEU A 28 3.338 0.843 9.229 1.00 0.00 O ATOM 377 CB LEU A 28 3.925 -0.815 6.262 1.00 0.00 C ATOM 378 CG LEU A 28 2.410 -1.007 6.348 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.688 0.290 6.017 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.961 -2.123 5.417 1.00 0.00 C ATOM 0 H LEU A 28 6.362 -0.567 6.550 1.00 0.00 H new ATOM 0 HA LEU A 28 4.285 1.194 6.940 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.173 -0.489 5.252 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.403 -1.783 6.411 1.00 0.00 H new ATOM 0 HG LEU A 28 2.156 -1.289 7.370 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.611 0.134 6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.987 1.064 6.724 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.948 0.603 5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.880 -2.246 5.491 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.228 -1.870 4.391 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.452 -3.054 5.701 1.00 0.00 H new ATOM 392 N THR A 29 4.149 -1.255 9.170 1.00 0.00 N ATOM 393 CA THR A 29 3.646 -1.603 10.493 1.00 0.00 C ATOM 394 C THR A 29 4.027 -0.546 11.523 1.00 0.00 C ATOM 395 O THR A 29 3.167 0.009 12.206 1.00 0.00 O ATOM 396 CB THR A 29 4.181 -2.971 10.956 1.00 0.00 C ATOM 397 OG1 THR A 29 3.759 -3.995 10.049 1.00 0.00 O ATOM 398 CG2 THR A 29 3.693 -3.297 12.360 1.00 0.00 C ATOM 0 H THR A 29 4.654 -2.006 8.700 1.00 0.00 H new ATOM 0 HA THR A 29 2.560 -1.654 10.414 1.00 0.00 H new ATOM 0 HB THR A 29 5.270 -2.924 10.969 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.105 -4.861 10.350 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.084 -4.268 12.665 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.042 -2.531 13.053 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.603 -3.326 12.369 1.00 0.00 H new ATOM 406 N VAL A 30 5.323 -0.270 11.628 1.00 0.00 N ATOM 407 CA VAL A 30 5.819 0.723 12.574 1.00 0.00 C ATOM 408 C VAL A 30 5.078 2.046 12.421 1.00 0.00 C ATOM 409 O VAL A 30 5.026 2.852 13.350 1.00 0.00 O ATOM 410 CB VAL A 30 7.328 0.969 12.390 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.812 2.056 13.337 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.108 -0.320 12.603 1.00 0.00 C ATOM 0 H VAL A 30 6.048 -0.720 11.070 1.00 0.00 H new ATOM 0 HA VAL A 30 5.642 0.324 13.573 1.00 0.00 H new ATOM 0 HB VAL A 30 7.501 1.307 11.368 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.880 2.216 13.192 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.276 2.983 13.132 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.627 1.750 14.367 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.172 -0.128 12.469 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.930 -0.690 13.613 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.781 -1.067 11.880 1.00 0.00 H new ATOM 422 N HIS A 31 4.504 2.263 11.241 1.00 0.00 N ATOM 423 CA HIS A 31 3.763 3.489 10.966 1.00 0.00 C ATOM 424 C HIS A 31 2.304 3.349 11.390 1.00 0.00 C ATOM 425 O HIS A 31 1.733 4.260 11.990 1.00 0.00 O ATOM 426 CB HIS A 31 3.843 3.835 9.479 1.00 0.00 C ATOM 427 CG HIS A 31 2.630 4.546 8.963 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.576 5.913 8.788 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.421 4.072 8.582 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.386 6.249 8.323 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.666 5.150 8.189 1.00 0.00 N ATOM 0 H HIS A 31 4.538 1.606 10.461 1.00 0.00 H new ATOM 0 HA HIS A 31 4.215 4.295 11.544 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.720 4.458 9.306 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.986 2.918 8.908 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.336 6.563 8.987 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.108 3.038 8.586 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.058 7.252 8.092 1.00 0.00 H new ATOM 439 N GLN A 32 1.708 2.204 11.074 1.00 0.00 N ATOM 440 CA GLN A 32 0.315 1.947 11.421 1.00 0.00 C ATOM 441 C GLN A 32 0.082 2.142 12.915 1.00 0.00 C ATOM 442 O GLN A 32 -1.059 2.214 13.371 1.00 0.00 O ATOM 443 CB GLN A 32 -0.080 0.527 11.012 1.00 0.00 C ATOM 444 CG GLN A 32 0.208 0.211 9.554 1.00 0.00 C ATOM 445 CD GLN A 32 -0.465 -1.066 9.089 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.056 -2.164 9.288 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.629 -0.928 8.465 1.00 0.00 N ATOM 0 H GLN A 32 2.167 1.440 10.579 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.306 2.660 10.879 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.454 -0.185 11.642 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.144 0.386 11.202 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.128 1.041 8.933 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.285 0.122 9.411 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.024 0.002 8.322 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.128 -1.752 8.129 1.00 0.00 H new ATOM 456 N ARG A 33 1.171 2.227 13.673 1.00 0.00 N ATOM 457 CA ARG A 33 1.084 2.412 15.117 1.00 0.00 C ATOM 458 C ARG A 33 0.106 3.531 15.464 1.00 0.00 C ATOM 459 O ARG A 33 -0.614 3.452 16.459 1.00 0.00 O ATOM 460 CB ARG A 33 2.465 2.729 15.695 1.00 0.00 C ATOM 461 CG ARG A 33 3.385 1.522 15.771 1.00 0.00 C ATOM 462 CD ARG A 33 4.376 1.648 16.917 1.00 0.00 C ATOM 463 NE ARG A 33 3.729 1.503 18.218 1.00 0.00 N ATOM 464 CZ ARG A 33 4.233 1.986 19.348 1.00 0.00 C ATOM 465 NH1 ARG A 33 5.385 2.642 19.337 1.00 0.00 N ATOM 466 NH2 ARG A 33 3.585 1.813 20.493 1.00 0.00 N ATOM 0 H ARG A 33 2.123 2.171 13.311 1.00 0.00 H new ATOM 0 HA ARG A 33 0.718 1.484 15.556 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.938 3.498 15.084 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.344 3.147 16.695 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.790 0.618 15.901 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.926 1.416 14.831 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.151 0.889 16.811 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.870 2.618 16.864 1.00 0.00 H new ATOM 0 HE ARG A 33 2.841 1.003 18.261 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.887 2.777 18.459 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.770 3.012 20.206 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.699 1.308 20.506 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.973 2.184 21.360 1.00 0.00 H new ATOM 480 N ILE A 34 0.088 4.571 14.637 1.00 0.00 N ATOM 481 CA ILE A 34 -0.801 5.705 14.856 1.00 0.00 C ATOM 482 C ILE A 34 -2.253 5.326 14.583 1.00 0.00 C ATOM 483 O ILE A 34 -3.176 5.922 15.137 1.00 0.00 O ATOM 484 CB ILE A 34 -0.418 6.902 13.965 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.067 6.767 12.586 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.094 7.004 13.837 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.457 5.675 11.735 1.00 0.00 C ATOM 0 H ILE A 34 0.679 4.652 13.809 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.693 5.993 15.902 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.786 7.816 14.431 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.131 6.566 12.712 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.982 7.717 12.059 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.349 7.854 13.205 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.534 7.141 14.825 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.484 6.090 13.390 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.966 5.637 10.772 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.601 5.885 11.578 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.566 4.716 12.241 1.00 0.00 H new ATOM 499 N HIS A 35 -2.447 4.329 13.725 1.00 0.00 N ATOM 500 CA HIS A 35 -3.787 3.868 13.379 1.00 0.00 C ATOM 501 C HIS A 35 -4.338 2.943 14.460 1.00 0.00 C ATOM 502 O HIS A 35 -5.547 2.722 14.545 1.00 0.00 O ATOM 503 CB HIS A 35 -3.768 3.145 12.032 1.00 0.00 C ATOM 504 CG HIS A 35 -3.434 4.038 10.877 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.054 5.250 10.659 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.536 3.890 9.875 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.553 5.808 9.571 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.630 5.004 9.077 1.00 0.00 N ATOM 0 H HIS A 35 -1.694 3.825 13.257 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.438 4.739 13.305 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.042 2.333 12.075 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.744 2.691 11.859 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.785 5.653 11.246 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.870 3.052 9.730 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.849 6.760 9.156 1.00 0.00 H new ATOM 516 N THR A 36 -3.445 2.403 15.283 1.00 0.00 N ATOM 517 CA THR A 36 -3.842 1.500 16.356 1.00 0.00 C ATOM 518 C THR A 36 -3.567 2.117 17.723 1.00 0.00 C ATOM 519 O THR A 36 -2.612 2.874 17.893 1.00 0.00 O ATOM 520 CB THR A 36 -3.105 0.151 16.257 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.599 -0.751 17.252 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.606 0.339 16.435 1.00 0.00 C ATOM 0 H THR A 36 -2.441 2.575 15.227 1.00 0.00 H new ATOM 0 HA THR A 36 -4.913 1.329 16.246 1.00 0.00 H new ATOM 0 HB THR A 36 -3.288 -0.266 15.267 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.127 -1.607 17.181 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.107 -0.627 16.361 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.228 1.003 15.658 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.408 0.776 17.414 1.00 0.00 H new