USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 226 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 Single : A 224 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 231 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 232 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00722) USER MOD Single : A 240 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 250 GLN : amide:sc= -0.288 X(o=-0.29,f=-0.29) USER MOD Single : A 251 ASN : amide:sc= 1.24 K(o=1.2,f=-9!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.388 -2.160 4.100 1.00 0.00 N ATOM 31 CA PRO A 222 -14.047 -1.099 3.167 1.00 0.00 C ATOM 32 C PRO A 222 -14.135 -1.594 1.726 1.00 0.00 C ATOM 33 O PRO A 222 -14.322 -2.782 1.474 1.00 0.00 O ATOM 34 CB PRO A 222 -12.625 -0.650 3.505 1.00 0.00 C ATOM 35 CG PRO A 222 -12.061 -1.697 4.468 1.00 0.00 C ATOM 36 CD PRO A 222 -13.201 -2.668 4.769 1.00 0.00 C ATOM 0 HA PRO A 222 -14.745 -0.266 3.256 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.015 -0.581 2.605 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.628 0.339 3.964 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.215 -2.219 4.021 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.699 -1.228 5.383 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -12.958 -3.669 4.413 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -13.368 -2.744 5.843 1.00 0.00 H new ATOM 44 N GLU A 223 -13.956 -0.676 0.783 1.00 0.00 N ATOM 45 CA GLU A 223 -14.023 -0.976 -0.646 1.00 0.00 C ATOM 46 C GLU A 223 -12.751 -1.709 -1.091 1.00 0.00 C ATOM 47 O GLU A 223 -12.812 -2.640 -1.889 1.00 0.00 O ATOM 48 CB GLU A 223 -14.225 0.338 -1.415 1.00 0.00 C ATOM 49 CG GLU A 223 -15.579 0.979 -1.039 1.00 0.00 C ATOM 50 CD GLU A 223 -15.681 2.472 -1.351 1.00 0.00 C ATOM 51 OE1 GLU A 223 -14.706 3.228 -1.137 1.00 0.00 O ATOM 52 OE2 GLU A 223 -16.803 2.946 -1.632 1.00 0.00 O ATOM 0 H GLU A 223 -13.759 0.304 0.988 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.864 -1.636 -0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.413 1.028 -1.187 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.191 0.148 -2.488 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -16.375 0.455 -1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -15.754 0.830 0.027 1.00 0.00 H new ATOM 59 N HIS A 224 -11.598 -1.352 -0.518 1.00 0.00 N ATOM 60 CA HIS A 224 -10.300 -1.945 -0.827 1.00 0.00 C ATOM 61 C HIS A 224 -9.650 -2.416 0.475 1.00 0.00 C ATOM 62 O HIS A 224 -10.102 -2.074 1.572 1.00 0.00 O ATOM 63 CB HIS A 224 -9.404 -0.939 -1.575 1.00 0.00 C ATOM 64 CG HIS A 224 -10.115 -0.209 -2.694 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.689 1.046 -2.618 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.329 -0.689 -3.959 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.225 1.321 -3.817 1.00 0.00 C ATOM 68 NE2 HIS A 224 -11.013 0.307 -4.674 1.00 0.00 N ATOM 0 H HIS A 224 -11.544 -0.622 0.193 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.434 -2.803 -1.486 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -9.019 -0.209 -0.863 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.544 -1.467 -1.986 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -10.027 -1.655 -4.336 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -11.754 2.231 -4.060 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -11.295 0.269 -5.654 1.00 0.00 H new ATOM 76 N ILE A 225 -8.577 -3.194 0.385 1.00 0.00 N ATOM 77 CA ILE A 225 -7.847 -3.780 1.507 1.00 0.00 C ATOM 78 C ILE A 225 -6.356 -3.486 1.280 1.00 0.00 C ATOM 79 O ILE A 225 -5.946 -3.280 0.136 1.00 0.00 O ATOM 80 CB ILE A 225 -8.259 -5.270 1.595 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.663 -5.253 2.237 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.309 -6.218 2.349 1.00 0.00 C ATOM 83 CD1 ILE A 225 -10.119 -6.596 2.765 1.00 0.00 C ATOM 0 H ILE A 225 -8.171 -3.446 -0.516 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.080 -3.359 2.485 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.228 -5.693 0.591 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.668 -4.533 3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.384 -4.901 1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.717 -7.229 2.335 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.332 -6.214 1.866 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.205 -5.883 3.381 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -11.114 -6.497 3.199 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -10.150 -7.317 1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.422 -6.942 3.528 1.00 0.00 H new ATOM 95 N PRO A 226 -5.533 -3.381 2.333 1.00 0.00 N ATOM 96 CA PRO A 226 -4.104 -3.167 2.184 1.00 0.00 C ATOM 97 C PRO A 226 -3.390 -4.478 1.847 1.00 0.00 C ATOM 98 O PRO A 226 -3.945 -5.562 1.999 1.00 0.00 O ATOM 99 CB PRO A 226 -3.639 -2.627 3.530 1.00 0.00 C ATOM 100 CG PRO A 226 -4.576 -3.303 4.525 1.00 0.00 C ATOM 101 CD PRO A 226 -5.871 -3.503 3.740 1.00 0.00 C ATOM 0 HA PRO A 226 -3.879 -2.477 1.370 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.597 -2.878 3.725 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.719 -1.541 3.577 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.170 -4.253 4.873 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.736 -2.683 5.407 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.303 -4.481 3.950 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.614 -2.758 4.025 1.00 0.00 H new ATOM 109 N ASP A 227 -2.120 -4.399 1.467 1.00 0.00 N ATOM 110 CA ASP A 227 -1.263 -5.570 1.290 1.00 0.00 C ATOM 111 C ASP A 227 -0.437 -5.751 2.568 1.00 0.00 C ATOM 112 O ASP A 227 0.504 -4.984 2.780 1.00 0.00 O ATOM 113 CB ASP A 227 -0.372 -5.429 0.051 1.00 0.00 C ATOM 114 CG ASP A 227 0.520 -6.658 -0.172 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.326 -7.711 0.484 1.00 0.00 O ATOM 116 OD2 ASP A 227 1.363 -6.583 -1.094 1.00 0.00 O ATOM 0 H ASP A 227 -1.651 -3.515 1.271 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.874 -6.457 1.122 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -0.998 -5.274 -0.828 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.254 -4.543 0.156 1.00 0.00 H new ATOM 121 N PRO A 228 -0.775 -6.693 3.469 1.00 0.00 N ATOM 122 CA PRO A 228 -0.032 -6.891 4.710 1.00 0.00 C ATOM 123 C PRO A 228 1.359 -7.461 4.414 1.00 0.00 C ATOM 124 O PRO A 228 2.325 -7.163 5.126 1.00 0.00 O ATOM 125 CB PRO A 228 -0.878 -7.871 5.529 1.00 0.00 C ATOM 126 CG PRO A 228 -1.595 -8.703 4.466 1.00 0.00 C ATOM 127 CD PRO A 228 -1.812 -7.703 3.331 1.00 0.00 C ATOM 0 HA PRO A 228 0.131 -5.959 5.251 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.258 -8.493 6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.585 -7.349 6.173 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.992 -9.553 4.145 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.539 -9.103 4.836 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.747 -8.196 2.361 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.803 -7.253 3.394 1.00 0.00 H new ATOM 135 N ASP A 229 1.472 -8.234 3.334 1.00 0.00 N ATOM 136 CA ASP A 229 2.670 -8.955 2.932 1.00 0.00 C ATOM 137 C ASP A 229 3.584 -8.053 2.088 1.00 0.00 C ATOM 138 O ASP A 229 4.517 -8.521 1.436 1.00 0.00 O ATOM 139 CB ASP A 229 2.305 -10.306 2.282 1.00 0.00 C ATOM 140 CG ASP A 229 2.419 -11.461 3.271 1.00 0.00 C ATOM 141 OD1 ASP A 229 3.448 -11.495 3.992 1.00 0.00 O ATOM 142 OD2 ASP A 229 1.463 -12.263 3.399 1.00 0.00 O ATOM 0 H ASP A 229 0.694 -8.378 2.690 1.00 0.00 H new ATOM 0 HA ASP A 229 3.259 -9.217 3.811 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.287 -10.259 1.894 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.962 -10.489 1.432 1.00 0.00 H new ATOM 147 N ALA A 230 3.383 -6.733 2.129 1.00 0.00 N ATOM 148 CA ALA A 230 4.185 -5.725 1.448 1.00 0.00 C ATOM 149 C ALA A 230 5.382 -5.260 2.286 1.00 0.00 C ATOM 150 O ALA A 230 5.197 -4.752 3.399 1.00 0.00 O ATOM 151 CB ALA A 230 3.277 -4.531 1.179 1.00 0.00 C ATOM 0 H ALA A 230 2.618 -6.323 2.665 1.00 0.00 H new ATOM 0 HA ALA A 230 4.585 -6.157 0.531 1.00 0.00 H new ATOM 0 HB1 ALA A 230 3.843 -3.752 0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.442 -4.843 0.552 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.896 -4.143 2.124 1.00 0.00 H new ATOM 157 N LYS A 231 6.607 -5.353 1.749 1.00 0.00 N ATOM 158 CA LYS A 231 7.775 -4.637 2.275 1.00 0.00 C ATOM 159 C LYS A 231 8.151 -3.472 1.371 1.00 0.00 C ATOM 160 O LYS A 231 8.122 -3.599 0.149 1.00 0.00 O ATOM 161 CB LYS A 231 9.002 -5.555 2.376 1.00 0.00 C ATOM 162 CG LYS A 231 9.081 -6.446 3.620 1.00 0.00 C ATOM 163 CD LYS A 231 9.074 -5.655 4.937 1.00 0.00 C ATOM 164 CE LYS A 231 7.662 -5.606 5.538 1.00 0.00 C ATOM 165 NZ LYS A 231 7.605 -4.791 6.764 1.00 0.00 N ATOM 0 H LYS A 231 6.815 -5.930 0.934 1.00 0.00 H new ATOM 0 HA LYS A 231 7.495 -4.279 3.266 1.00 0.00 H new ATOM 0 HB2 LYS A 231 9.024 -6.195 1.494 1.00 0.00 H new ATOM 0 HB3 LYS A 231 9.898 -4.935 2.342 1.00 0.00 H new ATOM 0 HG2 LYS A 231 8.239 -7.139 3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 231 9.989 -7.047 3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 231 9.760 -6.117 5.647 1.00 0.00 H new ATOM 0 HD3 LYS A 231 9.434 -4.641 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 231 6.970 -5.199 4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 231 7.329 -6.620 5.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 6.633 -4.787 7.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 8.245 -5.193 7.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 7.897 -3.817 6.547 1.00 0.00 H new ATOM 179 N LYS A 232 8.547 -2.364 2.003 1.00 0.00 N ATOM 180 CA LYS A 232 9.147 -1.197 1.365 1.00 0.00 C ATOM 181 C LYS A 232 10.376 -1.561 0.521 1.00 0.00 C ATOM 182 O LYS A 232 11.006 -2.589 0.791 1.00 0.00 O ATOM 183 CB LYS A 232 9.487 -0.144 2.438 1.00 0.00 C ATOM 184 CG LYS A 232 10.744 -0.488 3.242 1.00 0.00 C ATOM 185 CD LYS A 232 10.989 0.564 4.325 1.00 0.00 C ATOM 186 CE LYS A 232 12.465 0.598 4.710 1.00 0.00 C ATOM 187 NZ LYS A 232 12.943 -0.678 5.274 1.00 0.00 N ATOM 0 H LYS A 232 8.453 -2.254 3.013 1.00 0.00 H new ATOM 0 HA LYS A 232 8.420 -0.776 0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.625 0.824 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.643 -0.044 3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 232 10.633 -1.471 3.700 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.606 -0.542 2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 232 10.678 1.545 3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 232 10.383 0.339 5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 232 13.059 0.845 3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 232 12.627 1.394 5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 13.937 -0.579 5.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 12.365 -0.930 6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 12.864 -1.426 4.556 1.00 0.00 H new ATOM 201 N PRO A 233 10.781 -0.699 -0.428 1.00 0.00 N ATOM 202 CA PRO A 233 12.006 -0.906 -1.181 1.00 0.00 C ATOM 203 C PRO A 233 13.216 -0.761 -0.263 1.00 0.00 C ATOM 204 O PRO A 233 13.214 0.000 0.705 1.00 0.00 O ATOM 205 CB PRO A 233 12.043 0.165 -2.277 1.00 0.00 C ATOM 206 CG PRO A 233 10.705 0.898 -2.173 1.00 0.00 C ATOM 207 CD PRO A 233 10.155 0.563 -0.792 1.00 0.00 C ATOM 0 HA PRO A 233 12.034 -1.906 -1.614 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.878 0.849 -2.130 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.169 -0.285 -3.262 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.838 1.973 -2.291 1.00 0.00 H new ATOM 0 HG3 PRO A 233 10.020 0.574 -2.956 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.397 1.345 -0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 233 9.069 0.473 -0.812 1.00 0.00 H new ATOM 215 N GLU A 234 14.307 -1.432 -0.616 1.00 0.00 N ATOM 216 CA GLU A 234 15.562 -1.353 0.106 1.00 0.00 C ATOM 217 C GLU A 234 16.339 -0.084 -0.279 1.00 0.00 C ATOM 218 O GLU A 234 17.128 0.457 0.500 1.00 0.00 O ATOM 219 CB GLU A 234 16.310 -2.633 -0.267 1.00 0.00 C ATOM 220 CG GLU A 234 17.393 -2.946 0.753 1.00 0.00 C ATOM 221 CD GLU A 234 17.739 -4.432 0.796 1.00 0.00 C ATOM 222 OE1 GLU A 234 16.840 -5.251 1.105 1.00 0.00 O ATOM 223 OE2 GLU A 234 18.924 -4.796 0.618 1.00 0.00 O ATOM 0 H GLU A 234 14.340 -2.054 -1.424 1.00 0.00 H new ATOM 0 HA GLU A 234 15.421 -1.281 1.185 1.00 0.00 H new ATOM 0 HB2 GLU A 234 15.608 -3.465 -0.325 1.00 0.00 H new ATOM 0 HB3 GLU A 234 16.757 -2.523 -1.255 1.00 0.00 H new ATOM 0 HG2 GLU A 234 18.289 -2.374 0.514 1.00 0.00 H new ATOM 0 HG3 GLU A 234 17.062 -2.624 1.740 1.00 0.00 H new ATOM 230 N ASP A 235 16.084 0.414 -1.492 1.00 0.00 N ATOM 231 CA ASP A 235 16.578 1.670 -2.071 1.00 0.00 C ATOM 232 C ASP A 235 15.829 2.897 -1.544 1.00 0.00 C ATOM 233 O ASP A 235 16.226 4.015 -1.845 1.00 0.00 O ATOM 234 CB ASP A 235 16.458 1.619 -3.601 1.00 0.00 C ATOM 235 CG ASP A 235 15.032 1.312 -4.042 1.00 0.00 C ATOM 236 OD1 ASP A 235 14.713 0.102 -4.122 1.00 0.00 O ATOM 237 OD2 ASP A 235 14.224 2.236 -4.272 1.00 0.00 O ATOM 0 H ASP A 235 15.482 -0.087 -2.145 1.00 0.00 H new ATOM 0 HA ASP A 235 17.622 1.771 -1.773 1.00 0.00 H new ATOM 0 HB2 ASP A 235 16.772 2.573 -4.023 1.00 0.00 H new ATOM 0 HB3 ASP A 235 17.133 0.859 -3.994 1.00 0.00 H new ATOM 242 N TRP A 236 14.785 2.708 -0.735 1.00 0.00 N ATOM 243 CA TRP A 236 13.874 3.759 -0.321 1.00 0.00 C ATOM 244 C TRP A 236 14.572 4.884 0.449 1.00 0.00 C ATOM 245 O TRP A 236 15.126 4.653 1.533 1.00 0.00 O ATOM 246 CB TRP A 236 12.750 3.134 0.500 1.00 0.00 C ATOM 247 CG TRP A 236 11.663 4.093 0.838 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.435 4.618 2.060 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.675 4.691 -0.048 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.380 5.506 1.998 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.837 5.540 0.732 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.402 4.605 -1.429 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.720 6.184 0.186 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.293 5.266 -1.991 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.441 6.042 -1.185 1.00 0.00 C ATOM 0 H TRP A 236 14.550 1.796 -0.344 1.00 0.00 H new ATOM 0 HA TRP A 236 13.464 4.231 -1.214 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.327 2.297 -0.055 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.166 2.728 1.422 1.00 0.00 H new ATOM 0 HD1 TRP A 236 11.994 4.379 2.953 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.047 6.063 2.785 1.00 0.00 H new ATOM 0 HE3 TRP A 236 11.053 4.024 -2.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.078 6.785 0.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.095 5.176 -3.049 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.577 6.526 -1.616 1.00 0.00 H new ATOM 266 N ASP A 237 14.504 6.093 -0.112 1.00 0.00 N ATOM 267 CA ASP A 237 15.048 7.321 0.416 1.00 0.00 C ATOM 268 C ASP A 237 14.009 7.946 1.358 1.00 0.00 C ATOM 269 O ASP A 237 13.164 8.747 0.953 1.00 0.00 O ATOM 270 CB ASP A 237 15.362 8.260 -0.758 1.00 0.00 C ATOM 271 CG ASP A 237 16.834 8.405 -1.093 1.00 0.00 C ATOM 272 OD1 ASP A 237 17.607 8.836 -0.209 1.00 0.00 O ATOM 273 OD2 ASP A 237 17.179 8.209 -2.282 1.00 0.00 O ATOM 0 H ASP A 237 14.034 6.237 -1.006 1.00 0.00 H new ATOM 0 HA ASP A 237 15.966 7.140 0.975 1.00 0.00 H new ATOM 0 HB2 ASP A 237 14.839 7.897 -1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 237 14.959 9.247 -0.531 1.00 0.00 H new ATOM 278 N GLU A 238 14.090 7.611 2.642 1.00 0.00 N ATOM 279 CA GLU A 238 13.276 8.220 3.692 1.00 0.00 C ATOM 280 C GLU A 238 13.576 9.718 3.865 1.00 0.00 C ATOM 281 O GLU A 238 12.748 10.437 4.424 1.00 0.00 O ATOM 282 CB GLU A 238 13.500 7.397 4.971 1.00 0.00 C ATOM 283 CG GLU A 238 12.704 7.804 6.227 1.00 0.00 C ATOM 284 CD GLU A 238 13.305 8.972 7.026 1.00 0.00 C ATOM 285 OE1 GLU A 238 14.539 9.190 7.015 1.00 0.00 O ATOM 286 OE2 GLU A 238 12.517 9.674 7.700 1.00 0.00 O ATOM 0 H GLU A 238 14.732 6.898 2.989 1.00 0.00 H new ATOM 0 HA GLU A 238 12.219 8.194 3.426 1.00 0.00 H new ATOM 0 HB2 GLU A 238 13.266 6.356 4.747 1.00 0.00 H new ATOM 0 HB3 GLU A 238 14.561 7.439 5.217 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.691 8.072 5.926 1.00 0.00 H new ATOM 0 HG3 GLU A 238 12.622 6.938 6.884 1.00 0.00 H new ATOM 293 N GLU A 239 14.730 10.189 3.379 1.00 0.00 N ATOM 294 CA GLU A 239 15.147 11.582 3.415 1.00 0.00 C ATOM 295 C GLU A 239 14.561 12.366 2.230 1.00 0.00 C ATOM 296 O GLU A 239 14.694 13.586 2.194 1.00 0.00 O ATOM 297 CB GLU A 239 16.691 11.609 3.403 1.00 0.00 C ATOM 298 CG GLU A 239 17.337 12.325 4.608 1.00 0.00 C ATOM 299 CD GLU A 239 17.653 13.815 4.406 1.00 0.00 C ATOM 300 OE1 GLU A 239 16.751 14.664 4.568 1.00 0.00 O ATOM 301 OE2 GLU A 239 18.847 14.167 4.245 1.00 0.00 O ATOM 0 H GLU A 239 15.419 9.582 2.935 1.00 0.00 H new ATOM 0 HA GLU A 239 14.774 12.065 4.318 1.00 0.00 H new ATOM 0 HB2 GLU A 239 17.058 10.583 3.369 1.00 0.00 H new ATOM 0 HB3 GLU A 239 17.024 12.097 2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 239 16.671 12.227 5.465 1.00 0.00 H new ATOM 0 HG3 GLU A 239 18.262 11.807 4.862 1.00 0.00 H new ATOM 308 N MET A 240 13.905 11.691 1.277 1.00 0.00 N ATOM 309 CA MET A 240 13.317 12.296 0.093 1.00 0.00 C ATOM 310 C MET A 240 11.809 12.159 0.171 1.00 0.00 C ATOM 311 O MET A 240 11.117 13.178 0.214 1.00 0.00 O ATOM 312 CB MET A 240 13.839 11.629 -1.188 1.00 0.00 C ATOM 313 CG MET A 240 15.343 11.831 -1.423 1.00 0.00 C ATOM 314 SD MET A 240 15.786 13.428 -2.153 1.00 0.00 S ATOM 315 CE MET A 240 15.454 13.044 -3.888 1.00 0.00 C ATOM 0 H MET A 240 13.769 10.681 1.317 1.00 0.00 H new ATOM 0 HA MET A 240 13.597 13.349 0.058 1.00 0.00 H new ATOM 0 HB2 MET A 240 13.628 10.561 -1.142 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.291 12.026 -2.042 1.00 0.00 H new ATOM 0 HG2 MET A 240 15.863 11.725 -0.471 1.00 0.00 H new ATOM 0 HG3 MET A 240 15.705 11.036 -2.075 1.00 0.00 H new ATOM 0 HE1 MET A 240 15.671 13.918 -4.502 1.00 0.00 H new ATOM 0 HE2 MET A 240 16.085 12.213 -4.204 1.00 0.00 H new ATOM 0 HE3 MET A 240 14.406 12.769 -4.006 1.00 0.00 H new ATOM 325 N ASP A 241 11.306 10.920 0.121 1.00 0.00 N ATOM 326 CA ASP A 241 9.868 10.711 -0.012 1.00 0.00 C ATOM 327 C ASP A 241 9.197 10.818 1.356 1.00 0.00 C ATOM 328 O ASP A 241 8.413 11.744 1.575 1.00 0.00 O ATOM 329 CB ASP A 241 9.524 9.384 -0.688 1.00 0.00 C ATOM 330 CG ASP A 241 8.023 9.339 -0.995 1.00 0.00 C ATOM 331 OD1 ASP A 241 7.205 8.938 -0.140 1.00 0.00 O ATOM 332 OD2 ASP A 241 7.640 9.755 -2.113 1.00 0.00 O ATOM 0 H ASP A 241 11.863 10.067 0.170 1.00 0.00 H new ATOM 0 HA ASP A 241 9.483 11.495 -0.664 1.00 0.00 H new ATOM 0 HB2 ASP A 241 10.097 9.273 -1.608 1.00 0.00 H new ATOM 0 HB3 ASP A 241 9.798 8.552 -0.040 1.00 0.00 H new ATOM 337 N GLY A 242 9.516 9.908 2.284 1.00 0.00 N ATOM 338 CA GLY A 242 8.923 9.875 3.612 1.00 0.00 C ATOM 339 C GLY A 242 8.694 8.444 4.087 1.00 0.00 C ATOM 340 O GLY A 242 9.437 7.528 3.734 1.00 0.00 O ATOM 0 H GLY A 242 10.201 9.169 2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 242 9.575 10.393 4.316 1.00 0.00 H new ATOM 0 HA3 GLY A 242 7.975 10.412 3.601 1.00 0.00 H new ATOM 344 N GLU A 243 7.699 8.254 4.950 1.00 0.00 N ATOM 345 CA GLU A 243 7.194 6.964 5.332 1.00 0.00 C ATOM 346 C GLU A 243 6.511 6.312 4.139 1.00 0.00 C ATOM 347 O GLU A 243 5.481 6.796 3.679 1.00 0.00 O ATOM 348 CB GLU A 243 6.253 7.137 6.529 1.00 0.00 C ATOM 349 CG GLU A 243 6.869 6.607 7.821 1.00 0.00 C ATOM 350 CD GLU A 243 6.930 5.083 7.838 1.00 0.00 C ATOM 351 OE1 GLU A 243 7.939 4.526 7.351 1.00 0.00 O ATOM 352 OE2 GLU A 243 5.967 4.438 8.323 1.00 0.00 O ATOM 0 H GLU A 243 7.216 9.026 5.410 1.00 0.00 H new ATOM 0 HA GLU A 243 8.004 6.302 5.638 1.00 0.00 H new ATOM 0 HB2 GLU A 243 6.010 8.193 6.650 1.00 0.00 H new ATOM 0 HB3 GLU A 243 5.317 6.615 6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 243 7.874 7.012 7.937 1.00 0.00 H new ATOM 0 HG3 GLU A 243 6.285 6.957 8.672 1.00 0.00 H new ATOM 359 N TRP A 244 7.088 5.223 3.633 1.00 0.00 N ATOM 360 CA TRP A 244 6.562 4.471 2.504 1.00 0.00 C ATOM 361 C TRP A 244 5.157 3.961 2.808 1.00 0.00 C ATOM 362 O TRP A 244 4.964 3.242 3.798 1.00 0.00 O ATOM 363 CB TRP A 244 7.472 3.280 2.180 1.00 0.00 C ATOM 364 CG TRP A 244 7.000 2.430 1.040 1.00 0.00 C ATOM 365 CD1 TRP A 244 7.021 2.773 -0.267 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.442 1.086 1.091 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.558 1.719 -1.030 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.243 0.633 -0.245 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.169 0.179 2.134 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.869 -0.684 -0.531 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.841 -1.158 1.859 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.704 -1.587 0.527 1.00 0.00 C ATOM 0 H TRP A 244 7.953 4.834 4.008 1.00 0.00 H new ATOM 0 HA TRP A 244 6.524 5.140 1.644 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.470 3.653 1.950 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.563 2.656 3.069 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.350 3.726 -0.655 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.462 1.742 -2.045 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.213 0.517 3.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.710 -1.000 -1.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.694 -1.856 2.670 1.00 0.00 H new ATOM 0 HH2 TRP A 244 5.470 -2.620 0.318 1.00 0.00 H new ATOM 383 N GLU A 245 4.195 4.280 1.940 1.00 0.00 N ATOM 384 CA GLU A 245 2.907 3.610 1.956 1.00 0.00 C ATOM 385 C GLU A 245 2.971 2.336 1.091 1.00 0.00 C ATOM 386 O GLU A 245 3.256 2.421 -0.109 1.00 0.00 O ATOM 387 CB GLU A 245 1.773 4.498 1.471 1.00 0.00 C ATOM 388 CG GLU A 245 1.518 5.711 2.375 1.00 0.00 C ATOM 389 CD GLU A 245 0.049 6.133 2.323 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.518 6.273 1.217 1.00 0.00 O ATOM 391 OE2 GLU A 245 -0.599 6.200 3.397 1.00 0.00 O ATOM 0 H GLU A 245 4.290 4.997 1.221 1.00 0.00 H new ATOM 0 HA GLU A 245 2.694 3.355 2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 245 2.000 4.847 0.464 1.00 0.00 H new ATOM 0 HB3 GLU A 245 0.861 3.905 1.405 1.00 0.00 H new ATOM 0 HG2 GLU A 245 1.795 5.469 3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 245 2.150 6.542 2.062 1.00 0.00 H new ATOM 398 N PRO A 246 2.667 1.154 1.657 1.00 0.00 N ATOM 399 CA PRO A 246 2.494 -0.082 0.897 1.00 0.00 C ATOM 400 C PRO A 246 1.304 -0.027 -0.078 1.00 0.00 C ATOM 401 O PRO A 246 0.456 0.864 0.042 1.00 0.00 O ATOM 402 CB PRO A 246 2.312 -1.198 1.929 1.00 0.00 C ATOM 403 CG PRO A 246 2.039 -0.508 3.258 1.00 0.00 C ATOM 404 CD PRO A 246 2.376 0.963 3.059 1.00 0.00 C ATOM 0 HA PRO A 246 3.365 -0.254 0.265 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.485 -1.852 1.653 1.00 0.00 H new ATOM 0 HB3 PRO A 246 3.204 -1.821 1.990 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.997 -0.631 3.552 1.00 0.00 H new ATOM 0 HG3 PRO A 246 2.647 -0.941 4.052 1.00 0.00 H new ATOM 0 HD2 PRO A 246 1.541 1.593 3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 246 3.232 1.247 3.671 1.00 0.00 H new ATOM 412 N PRO A 247 1.192 -0.966 -1.036 1.00 0.00 N ATOM 413 CA PRO A 247 0.070 -1.051 -1.962 1.00 0.00 C ATOM 414 C PRO A 247 -1.214 -1.556 -1.297 1.00 0.00 C ATOM 415 O PRO A 247 -1.283 -1.786 -0.082 1.00 0.00 O ATOM 416 CB PRO A 247 0.518 -2.010 -3.061 1.00 0.00 C ATOM 417 CG PRO A 247 1.576 -2.891 -2.409 1.00 0.00 C ATOM 418 CD PRO A 247 2.148 -2.033 -1.283 1.00 0.00 C ATOM 0 HA PRO A 247 -0.178 -0.061 -2.346 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.317 -2.605 -3.431 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.926 -1.469 -3.915 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.142 -3.813 -2.024 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.349 -3.176 -3.122 1.00 0.00 H new ATOM 0 HD2 PRO A 247 2.302 -2.629 -0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 247 3.118 -1.624 -1.564 1.00 0.00 H new ATOM 426 N VAL A 248 -2.238 -1.711 -2.131 1.00 0.00 N ATOM 427 CA VAL A 248 -3.560 -2.164 -1.799 1.00 0.00 C ATOM 428 C VAL A 248 -3.993 -3.259 -2.778 1.00 0.00 C ATOM 429 O VAL A 248 -3.345 -3.515 -3.799 1.00 0.00 O ATOM 430 CB VAL A 248 -4.499 -0.959 -1.857 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.231 -0.032 -0.672 1.00 0.00 C ATOM 432 CG2 VAL A 248 -4.413 -0.124 -3.148 1.00 0.00 C ATOM 0 H VAL A 248 -2.145 -1.505 -3.126 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.586 -2.593 -0.797 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.501 -1.386 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -4.904 0.824 -0.720 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.399 -0.574 0.259 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.199 0.316 -0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.117 0.706 -3.092 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -3.401 0.265 -3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -4.660 -0.752 -4.004 1.00 0.00 H new ATOM 442 N ILE A 249 -5.082 -3.945 -2.442 1.00 0.00 N ATOM 443 CA ILE A 249 -5.556 -5.182 -3.022 1.00 0.00 C ATOM 444 C ILE A 249 -7.095 -5.101 -3.028 1.00 0.00 C ATOM 445 O ILE A 249 -7.706 -4.353 -2.253 1.00 0.00 O ATOM 446 CB ILE A 249 -4.973 -6.384 -2.217 1.00 0.00 C ATOM 447 CG1 ILE A 249 -5.626 -6.622 -0.837 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.461 -6.233 -1.971 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.589 -7.795 -0.888 1.00 0.00 C ATOM 0 H ILE A 249 -5.699 -3.618 -1.698 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.222 -5.336 -4.048 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.195 -7.237 -2.858 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -4.853 -6.813 -0.093 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -6.157 -5.724 -0.522 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.097 -7.092 -1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -2.940 -6.179 -2.927 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.274 -5.321 -1.404 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -7.036 -7.942 0.095 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -7.374 -7.590 -1.616 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -6.050 -8.696 -1.180 1.00 0.00 H new ATOM 461 N GLN A 250 -7.730 -5.825 -3.946 1.00 0.00 N ATOM 462 CA GLN A 250 -9.186 -5.850 -4.084 1.00 0.00 C ATOM 463 C GLN A 250 -9.811 -6.626 -2.926 1.00 0.00 C ATOM 464 O GLN A 250 -9.484 -7.800 -2.724 1.00 0.00 O ATOM 465 CB GLN A 250 -9.612 -6.492 -5.417 1.00 0.00 C ATOM 466 CG GLN A 250 -10.140 -5.477 -6.433 1.00 0.00 C ATOM 467 CD GLN A 250 -11.306 -4.658 -5.892 1.00 0.00 C ATOM 468 OE1 GLN A 250 -11.148 -3.470 -5.635 1.00 0.00 O ATOM 469 NE2 GLN A 250 -12.451 -5.271 -5.654 1.00 0.00 N ATOM 0 H GLN A 250 -7.246 -6.416 -4.621 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.538 -4.818 -4.069 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -8.760 -7.018 -5.848 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -10.383 -7.238 -5.224 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -9.332 -4.805 -6.723 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -10.457 -6.002 -7.334 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -12.556 -6.261 -5.878 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -13.231 -4.755 -5.247 1.00 0.00 H new ATOM 478 N ASN A 251 -10.716 -5.980 -2.184 1.00 0.00 N ATOM 479 CA ASN A 251 -11.399 -6.605 -1.059 1.00 0.00 C ATOM 480 C ASN A 251 -12.222 -7.809 -1.548 1.00 0.00 C ATOM 481 O ASN A 251 -13.231 -7.603 -2.220 1.00 0.00 O ATOM 482 CB ASN A 251 -12.315 -5.597 -0.361 1.00 0.00 C ATOM 483 CG ASN A 251 -12.933 -6.166 0.917 1.00 0.00 C ATOM 484 OD1 ASN A 251 -13.036 -7.367 1.132 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.352 -5.325 1.836 1.00 0.00 N ATOM 0 H ASN A 251 -10.992 -5.012 -2.350 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.650 -6.948 -0.345 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.747 -4.699 -0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.109 -5.297 -1.044 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -13.752 -5.677 2.705 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.277 -4.320 1.680 1.00 0.00 H new ATOM 492 N PRO A 252 -11.863 -9.053 -1.192 1.00 0.00 N ATOM 493 CA PRO A 252 -12.535 -10.251 -1.680 1.00 0.00 C ATOM 494 C PRO A 252 -13.930 -10.429 -1.071 1.00 0.00 C ATOM 495 O PRO A 252 -14.670 -11.319 -1.491 1.00 0.00 O ATOM 496 CB PRO A 252 -11.617 -11.401 -1.263 1.00 0.00 C ATOM 497 CG PRO A 252 -11.039 -10.892 0.057 1.00 0.00 C ATOM 498 CD PRO A 252 -10.850 -9.405 -0.213 1.00 0.00 C ATOM 0 HA PRO A 252 -12.697 -10.201 -2.757 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.166 -12.334 -1.134 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -10.839 -11.589 -2.002 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.717 -11.069 0.891 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.097 -11.382 0.303 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.969 -8.823 0.701 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.849 -9.200 -0.594 1.00 0.00 H new ATOM 506 N GLU A 253 -14.312 -9.637 -0.071 1.00 0.00 N ATOM 507 CA GLU A 253 -15.558 -9.764 0.658 1.00 0.00 C ATOM 508 C GLU A 253 -16.472 -8.551 0.443 1.00 0.00 C ATOM 509 O GLU A 253 -17.648 -8.597 0.811 1.00 0.00 O ATOM 510 CB GLU A 253 -15.217 -10.081 2.121 1.00 0.00 C ATOM 511 CG GLU A 253 -16.401 -10.682 2.889 1.00 0.00 C ATOM 512 CD GLU A 253 -15.930 -11.583 4.037 1.00 0.00 C ATOM 513 OE1 GLU A 253 -15.533 -12.744 3.783 1.00 0.00 O ATOM 514 OE2 GLU A 253 -16.003 -11.184 5.221 1.00 0.00 O ATOM 0 H GLU A 253 -13.736 -8.863 0.261 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.156 -10.591 0.277 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -14.379 -10.777 2.152 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -14.892 -9.168 2.620 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -17.022 -9.880 3.287 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -17.024 -11.259 2.205 1.00 0.00 H new