USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 215 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 152 SER OG : rot 180:sc= 0 USER MOD Single : A 169 LYS NZ :NH3+ 134:sc= 1.31 (180deg=0.716) USER MOD Single : A 173 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 181 GLN : amide:sc= -0.0308 K(o=-0.031,f=-1.4) USER MOD Single : A 182 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 149 -18.551 -0.717 -4.888 1.00 0.00 N ATOM 2 CA GLY A 149 -18.457 -1.787 -5.859 1.00 0.00 C ATOM 3 C GLY A 149 -19.381 -1.544 -7.022 1.00 0.00 C ATOM 4 O GLY A 149 -20.052 -0.502 -7.066 1.00 0.00 O ATOM 0 HA2 GLY A 149 -17.431 -1.869 -6.217 1.00 0.00 H new ATOM 0 HA3 GLY A 149 -18.706 -2.736 -5.384 1.00 0.00 H new ATOM 10 N PRO A 150 -19.449 -2.474 -7.978 1.00 0.00 N ATOM 11 CA PRO A 150 -20.290 -2.329 -9.167 1.00 0.00 C ATOM 12 C PRO A 150 -21.778 -2.411 -8.850 1.00 0.00 C ATOM 13 O PRO A 150 -22.199 -3.167 -7.967 1.00 0.00 O ATOM 14 CB PRO A 150 -19.890 -3.525 -10.036 1.00 0.00 C ATOM 15 CG PRO A 150 -19.374 -4.537 -9.072 1.00 0.00 C ATOM 16 CD PRO A 150 -18.709 -3.757 -7.981 1.00 0.00 C ATOM 0 HA PRO A 150 -20.143 -1.357 -9.638 1.00 0.00 H new ATOM 0 HB2 PRO A 150 -20.742 -3.910 -10.596 1.00 0.00 H new ATOM 0 HB3 PRO A 150 -19.128 -3.248 -10.765 1.00 0.00 H new ATOM 0 HG2 PRO A 150 -20.184 -5.150 -8.677 1.00 0.00 H new ATOM 0 HG3 PRO A 150 -18.669 -5.214 -9.555 1.00 0.00 H new ATOM 0 HD2 PRO A 150 -18.783 -4.266 -7.020 1.00 0.00 H new ATOM 0 HD3 PRO A 150 -17.648 -3.609 -8.182 1.00 0.00 H new ATOM 24 N GLY A 151 -22.559 -1.619 -9.545 1.00 0.00 N ATOM 25 CA GLY A 151 -23.995 -1.705 -9.408 1.00 0.00 C ATOM 26 C GLY A 151 -24.558 -2.591 -10.500 1.00 0.00 C ATOM 27 O GLY A 151 -24.494 -3.814 -10.417 1.00 0.00 O ATOM 0 H GLY A 151 -22.230 -0.914 -10.205 1.00 0.00 H new ATOM 0 HA2 GLY A 151 -24.253 -2.109 -8.429 1.00 0.00 H new ATOM 0 HA3 GLY A 151 -24.436 -0.710 -9.469 1.00 0.00 H new ATOM 31 N SER A 152 -25.041 -1.975 -11.556 1.00 0.00 N ATOM 32 CA SER A 152 -25.533 -2.693 -12.725 1.00 0.00 C ATOM 33 C SER A 152 -24.363 -2.923 -13.689 1.00 0.00 C ATOM 34 O SER A 152 -24.518 -3.427 -14.798 1.00 0.00 O ATOM 35 CB SER A 152 -26.632 -1.871 -13.400 1.00 0.00 C ATOM 36 OG SER A 152 -27.670 -1.549 -12.477 1.00 0.00 O ATOM 0 H SER A 152 -25.107 -0.960 -11.635 1.00 0.00 H new ATOM 0 HA SER A 152 -25.951 -3.656 -12.432 1.00 0.00 H new ATOM 0 HB2 SER A 152 -26.206 -0.954 -13.808 1.00 0.00 H new ATOM 0 HB3 SER A 152 -27.047 -2.431 -14.238 1.00 0.00 H new ATOM 0 HG SER A 152 -28.360 -1.022 -12.931 1.00 0.00 H new ATOM 42 N GLU A 153 -23.200 -2.524 -13.226 1.00 0.00 N ATOM 43 CA GLU A 153 -21.943 -2.654 -13.938 1.00 0.00 C ATOM 44 C GLU A 153 -21.472 -4.099 -13.865 1.00 0.00 C ATOM 45 O GLU A 153 -20.797 -4.582 -14.746 1.00 0.00 O ATOM 46 CB GLU A 153 -20.942 -1.733 -13.268 1.00 0.00 C ATOM 47 CG GLU A 153 -21.452 -0.309 -13.179 1.00 0.00 C ATOM 48 CD GLU A 153 -20.684 0.534 -12.213 1.00 0.00 C ATOM 49 OE1 GLU A 153 -20.769 0.263 -10.991 1.00 0.00 O ATOM 50 OE2 GLU A 153 -20.043 1.523 -12.631 1.00 0.00 O ATOM 0 H GLU A 153 -23.097 -2.084 -12.311 1.00 0.00 H new ATOM 0 HA GLU A 153 -22.053 -2.383 -14.988 1.00 0.00 H new ATOM 0 HB2 GLU A 153 -20.723 -2.103 -12.266 1.00 0.00 H new ATOM 0 HB3 GLU A 153 -20.005 -1.749 -13.825 1.00 0.00 H new ATOM 0 HG2 GLU A 153 -21.405 0.149 -14.167 1.00 0.00 H new ATOM 0 HG3 GLU A 153 -22.501 -0.324 -12.884 1.00 0.00 H new ATOM 57 N ASP A 154 -21.842 -4.740 -12.766 1.00 0.00 N ATOM 58 CA ASP A 154 -21.608 -6.166 -12.462 1.00 0.00 C ATOM 59 C ASP A 154 -20.180 -6.634 -12.635 1.00 0.00 C ATOM 60 O ASP A 154 -19.370 -6.527 -11.726 1.00 0.00 O ATOM 61 CB ASP A 154 -22.589 -7.102 -13.199 1.00 0.00 C ATOM 62 CG ASP A 154 -23.979 -7.085 -12.617 1.00 0.00 C ATOM 63 OD1 ASP A 154 -24.780 -6.203 -12.966 1.00 0.00 O ATOM 64 OD2 ASP A 154 -24.306 -7.979 -11.804 1.00 0.00 O ATOM 0 H ASP A 154 -22.341 -4.264 -12.015 1.00 0.00 H new ATOM 0 HA ASP A 154 -21.809 -6.233 -11.393 1.00 0.00 H new ATOM 0 HB2 ASP A 154 -22.638 -6.812 -14.249 1.00 0.00 H new ATOM 0 HB3 ASP A 154 -22.202 -8.120 -13.168 1.00 0.00 H new ATOM 69 N ASP A 155 -19.867 -7.093 -13.810 1.00 0.00 N ATOM 70 CA ASP A 155 -18.569 -7.672 -14.090 1.00 0.00 C ATOM 71 C ASP A 155 -17.636 -6.622 -14.660 1.00 0.00 C ATOM 72 O ASP A 155 -16.420 -6.814 -14.702 1.00 0.00 O ATOM 73 CB ASP A 155 -18.740 -8.836 -15.099 1.00 0.00 C ATOM 74 CG ASP A 155 -17.447 -9.546 -15.474 1.00 0.00 C ATOM 75 OD1 ASP A 155 -17.051 -10.509 -14.779 1.00 0.00 O ATOM 76 OD2 ASP A 155 -16.813 -9.181 -16.485 1.00 0.00 O ATOM 0 H ASP A 155 -20.500 -7.081 -14.610 1.00 0.00 H new ATOM 0 HA ASP A 155 -18.135 -8.051 -13.165 1.00 0.00 H new ATOM 0 HB2 ASP A 155 -19.431 -9.566 -14.677 1.00 0.00 H new ATOM 0 HB3 ASP A 155 -19.202 -8.447 -16.007 1.00 0.00 H new ATOM 81 N ASP A 156 -18.190 -5.477 -15.011 1.00 0.00 N ATOM 82 CA ASP A 156 -17.433 -4.502 -15.775 1.00 0.00 C ATOM 83 C ASP A 156 -16.579 -3.595 -14.912 1.00 0.00 C ATOM 84 O ASP A 156 -15.460 -3.223 -15.301 1.00 0.00 O ATOM 85 CB ASP A 156 -18.372 -3.696 -16.694 1.00 0.00 C ATOM 86 CG ASP A 156 -17.661 -2.711 -17.600 1.00 0.00 C ATOM 87 OD1 ASP A 156 -16.837 -3.136 -18.435 1.00 0.00 O ATOM 88 OD2 ASP A 156 -17.961 -1.510 -17.545 1.00 0.00 O ATOM 0 H ASP A 156 -19.145 -5.201 -14.784 1.00 0.00 H new ATOM 0 HA ASP A 156 -16.730 -5.059 -16.394 1.00 0.00 H new ATOM 0 HB2 ASP A 156 -18.944 -4.391 -17.309 1.00 0.00 H new ATOM 0 HB3 ASP A 156 -19.088 -3.153 -16.077 1.00 0.00 H new ATOM 93 N ILE A 157 -17.051 -3.285 -13.726 1.00 0.00 N ATOM 94 CA ILE A 157 -16.364 -2.294 -12.894 1.00 0.00 C ATOM 95 C ILE A 157 -16.107 -2.766 -11.476 1.00 0.00 C ATOM 96 O ILE A 157 -16.981 -2.693 -10.630 1.00 0.00 O ATOM 97 CB ILE A 157 -17.158 -0.952 -12.801 1.00 0.00 C ATOM 98 CG1 ILE A 157 -17.546 -0.442 -14.188 1.00 0.00 C ATOM 99 CG2 ILE A 157 -16.344 0.117 -12.043 1.00 0.00 C ATOM 100 CD1 ILE A 157 -16.370 -0.042 -15.045 1.00 0.00 C ATOM 0 H ILE A 157 -17.891 -3.690 -13.312 1.00 0.00 H new ATOM 0 HA ILE A 157 -15.410 -2.142 -13.398 1.00 0.00 H new ATOM 0 HB ILE A 157 -18.074 -1.148 -12.244 1.00 0.00 H new ATOM 0 HG12 ILE A 157 -18.112 -1.218 -14.704 1.00 0.00 H new ATOM 0 HG13 ILE A 157 -18.210 0.415 -14.076 1.00 0.00 H new ATOM 0 HG21 ILE A 157 -16.918 1.042 -11.991 1.00 0.00 H new ATOM 0 HG22 ILE A 157 -16.132 -0.235 -11.034 1.00 0.00 H new ATOM 0 HG23 ILE A 157 -15.406 0.300 -12.568 1.00 0.00 H new ATOM 0 HD11 ILE A 157 -16.728 0.309 -16.013 1.00 0.00 H new ATOM 0 HD12 ILE A 157 -15.815 0.757 -14.552 1.00 0.00 H new ATOM 0 HD13 ILE A 157 -15.716 -0.902 -15.190 1.00 0.00 H new ATOM 112 N ASP A 158 -14.956 -3.299 -11.244 1.00 0.00 N ATOM 113 CA ASP A 158 -14.483 -3.511 -9.892 1.00 0.00 C ATOM 114 C ASP A 158 -13.004 -3.282 -9.949 1.00 0.00 C ATOM 115 O ASP A 158 -12.291 -3.968 -10.690 1.00 0.00 O ATOM 116 CB ASP A 158 -14.810 -4.904 -9.299 1.00 0.00 C ATOM 117 CG ASP A 158 -14.572 -4.950 -7.770 1.00 0.00 C ATOM 118 OD1 ASP A 158 -13.626 -4.287 -7.266 1.00 0.00 O ATOM 119 OD2 ASP A 158 -15.353 -5.599 -7.036 1.00 0.00 O ATOM 0 H ASP A 158 -14.309 -3.603 -11.972 1.00 0.00 H new ATOM 0 HA ASP A 158 -14.997 -2.825 -9.219 1.00 0.00 H new ATOM 0 HB2 ASP A 158 -15.849 -5.155 -9.513 1.00 0.00 H new ATOM 0 HB3 ASP A 158 -14.193 -5.660 -9.785 1.00 0.00 H new ATOM 124 N LEU A 159 -12.552 -2.279 -9.255 1.00 0.00 N ATOM 125 CA LEU A 159 -11.152 -1.894 -9.318 1.00 0.00 C ATOM 126 C LEU A 159 -10.423 -2.177 -8.004 1.00 0.00 C ATOM 127 O LEU A 159 -9.227 -1.888 -7.876 1.00 0.00 O ATOM 128 CB LEU A 159 -11.047 -0.394 -9.642 1.00 0.00 C ATOM 129 CG LEU A 159 -11.756 0.088 -10.920 1.00 0.00 C ATOM 130 CD1 LEU A 159 -11.646 1.593 -11.051 1.00 0.00 C ATOM 131 CD2 LEU A 159 -11.181 -0.584 -12.157 1.00 0.00 C ATOM 0 H LEU A 159 -13.124 -1.706 -8.635 1.00 0.00 H new ATOM 0 HA LEU A 159 -10.679 -2.488 -10.100 1.00 0.00 H new ATOM 0 HB2 LEU A 159 -11.450 0.166 -8.798 1.00 0.00 H new ATOM 0 HB3 LEU A 159 -9.991 -0.136 -9.721 1.00 0.00 H new ATOM 0 HG LEU A 159 -12.808 -0.187 -10.840 1.00 0.00 H new ATOM 0 HD11 LEU A 159 -12.153 1.917 -11.960 1.00 0.00 H new ATOM 0 HD12 LEU A 159 -12.111 2.068 -10.187 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -10.595 1.878 -11.100 1.00 0.00 H new ATOM 0 HD21 LEU A 159 -11.703 -0.223 -13.043 1.00 0.00 H new ATOM 0 HD22 LEU A 159 -10.120 -0.348 -12.239 1.00 0.00 H new ATOM 0 HD23 LEU A 159 -11.308 -1.664 -12.077 1.00 0.00 H new ATOM 143 N PHE A 160 -11.117 -2.725 -7.039 1.00 0.00 N ATOM 144 CA PHE A 160 -10.517 -2.917 -5.722 1.00 0.00 C ATOM 145 C PHE A 160 -10.676 -4.335 -5.202 1.00 0.00 C ATOM 146 O PHE A 160 -9.753 -4.896 -4.598 1.00 0.00 O ATOM 147 CB PHE A 160 -11.125 -1.914 -4.721 1.00 0.00 C ATOM 148 CG PHE A 160 -10.588 -2.014 -3.314 1.00 0.00 C ATOM 149 CD1 PHE A 160 -9.361 -1.464 -2.987 1.00 0.00 C ATOM 150 CD2 PHE A 160 -11.313 -2.662 -2.324 1.00 0.00 C ATOM 151 CE1 PHE A 160 -8.864 -1.559 -1.701 1.00 0.00 C ATOM 152 CE2 PHE A 160 -10.822 -2.763 -1.038 1.00 0.00 C ATOM 153 CZ PHE A 160 -9.596 -2.210 -0.726 1.00 0.00 C ATOM 0 H PHE A 160 -12.082 -3.045 -7.126 1.00 0.00 H new ATOM 0 HA PHE A 160 -9.447 -2.739 -5.827 1.00 0.00 H new ATOM 0 HB2 PHE A 160 -10.950 -0.903 -5.090 1.00 0.00 H new ATOM 0 HB3 PHE A 160 -12.205 -2.060 -4.693 1.00 0.00 H new ATOM 0 HD1 PHE A 160 -8.785 -0.955 -3.746 1.00 0.00 H new ATOM 0 HD2 PHE A 160 -12.274 -3.093 -2.563 1.00 0.00 H new ATOM 0 HE1 PHE A 160 -7.905 -1.125 -1.458 1.00 0.00 H new ATOM 0 HE2 PHE A 160 -11.395 -3.273 -0.278 1.00 0.00 H new ATOM 0 HZ PHE A 160 -9.209 -2.286 0.279 1.00 0.00 H new ATOM 237 N GLU A 167 -10.647 -10.830 -4.280 1.00 0.00 N ATOM 238 CA GLU A 167 -9.430 -10.237 -4.829 1.00 0.00 C ATOM 239 C GLU A 167 -8.200 -10.588 -3.964 1.00 0.00 C ATOM 240 O GLU A 167 -7.063 -10.159 -4.244 1.00 0.00 O ATOM 241 CB GLU A 167 -9.559 -8.738 -4.947 1.00 0.00 C ATOM 242 CG GLU A 167 -8.577 -8.159 -5.936 1.00 0.00 C ATOM 243 CD GLU A 167 -8.979 -8.396 -7.359 1.00 0.00 C ATOM 244 OE1 GLU A 167 -9.974 -7.822 -7.796 1.00 0.00 O ATOM 245 OE2 GLU A 167 -8.276 -9.124 -8.088 1.00 0.00 O ATOM 0 HA GLU A 167 -9.288 -10.655 -5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 167 -10.574 -8.485 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 167 -9.399 -8.283 -3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 167 -8.484 -7.087 -5.763 1.00 0.00 H new ATOM 0 HG3 GLU A 167 -7.594 -8.596 -5.763 1.00 0.00 H new ATOM 252 N ASP A 168 -8.418 -11.425 -2.949 1.00 0.00 N ATOM 253 CA ASP A 168 -7.334 -11.916 -2.073 1.00 0.00 C ATOM 254 C ASP A 168 -6.280 -12.645 -2.913 1.00 0.00 C ATOM 255 O ASP A 168 -5.108 -12.748 -2.527 1.00 0.00 O ATOM 256 CB ASP A 168 -7.877 -12.830 -0.972 1.00 0.00 C ATOM 257 CG ASP A 168 -6.803 -13.304 -0.010 1.00 0.00 C ATOM 258 OD1 ASP A 168 -6.431 -12.545 0.908 1.00 0.00 O ATOM 259 OD2 ASP A 168 -6.338 -14.461 -0.128 1.00 0.00 O ATOM 0 H ASP A 168 -9.341 -11.784 -2.706 1.00 0.00 H new ATOM 0 HA ASP A 168 -6.870 -11.059 -1.585 1.00 0.00 H new ATOM 0 HB2 ASP A 168 -8.648 -12.299 -0.414 1.00 0.00 H new ATOM 0 HB3 ASP A 168 -8.355 -13.696 -1.430 1.00 0.00 H new ATOM 264 N LYS A 169 -6.726 -13.122 -4.087 1.00 0.00 N ATOM 265 CA LYS A 169 -5.862 -13.682 -5.125 1.00 0.00 C ATOM 266 C LYS A 169 -4.624 -12.791 -5.340 1.00 0.00 C ATOM 267 O LYS A 169 -3.506 -13.243 -5.184 1.00 0.00 O ATOM 268 CB LYS A 169 -6.642 -13.803 -6.456 1.00 0.00 C ATOM 269 CG LYS A 169 -7.617 -12.645 -6.668 1.00 0.00 C ATOM 270 CD LYS A 169 -7.859 -12.253 -8.102 1.00 0.00 C ATOM 271 CE LYS A 169 -6.597 -11.754 -8.767 1.00 0.00 C ATOM 272 NZ LYS A 169 -6.870 -11.095 -10.057 1.00 0.00 N ATOM 0 H LYS A 169 -7.714 -13.127 -4.340 1.00 0.00 H new ATOM 0 HA LYS A 169 -5.536 -14.670 -4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -5.936 -13.836 -7.286 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -7.192 -14.744 -6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -8.573 -12.911 -6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -7.242 -11.774 -6.130 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -8.246 -13.110 -8.653 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -8.623 -11.477 -8.143 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -6.091 -11.053 -8.103 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -5.917 -12.591 -8.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -6.339 -10.202 -10.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -6.576 -11.720 -10.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -7.888 -10.897 -10.137 1.00 0.00 H new ATOM 286 N GLU A 170 -4.835 -11.507 -5.622 1.00 0.00 N ATOM 287 CA GLU A 170 -3.739 -10.618 -5.865 1.00 0.00 C ATOM 288 C GLU A 170 -3.218 -9.981 -4.654 1.00 0.00 C ATOM 289 O GLU A 170 -2.088 -9.542 -4.653 1.00 0.00 O ATOM 290 CB GLU A 170 -3.933 -9.654 -7.013 1.00 0.00 C ATOM 291 CG GLU A 170 -3.406 -10.237 -8.303 1.00 0.00 C ATOM 292 CD GLU A 170 -3.659 -9.389 -9.516 1.00 0.00 C ATOM 293 OE1 GLU A 170 -4.809 -9.380 -10.022 1.00 0.00 O ATOM 294 OE2 GLU A 170 -2.721 -8.750 -10.000 1.00 0.00 O ATOM 0 H GLU A 170 -5.757 -11.076 -5.684 1.00 0.00 H new ATOM 0 HA GLU A 170 -2.948 -11.282 -6.214 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -4.992 -9.420 -7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -3.420 -8.717 -6.797 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -2.332 -10.396 -8.204 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -3.860 -11.216 -8.458 1.00 0.00 H new ATOM 301 N ALA A 171 -4.015 -9.939 -3.604 1.00 0.00 N ATOM 302 CA ALA A 171 -3.510 -9.470 -2.335 1.00 0.00 C ATOM 303 C ALA A 171 -2.287 -10.312 -1.972 1.00 0.00 C ATOM 304 O ALA A 171 -1.251 -9.782 -1.608 1.00 0.00 O ATOM 305 CB ALA A 171 -4.571 -9.568 -1.261 1.00 0.00 C ATOM 0 H ALA A 171 -4.996 -10.219 -3.605 1.00 0.00 H new ATOM 0 HA ALA A 171 -3.230 -8.419 -2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -4.166 -9.209 -0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -5.430 -8.959 -1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -4.883 -10.607 -1.151 1.00 0.00 H new ATOM 311 N ALA A 172 -2.415 -11.625 -2.200 1.00 0.00 N ATOM 312 CA ALA A 172 -1.349 -12.585 -1.988 1.00 0.00 C ATOM 313 C ALA A 172 -0.356 -12.609 -3.157 1.00 0.00 C ATOM 314 O ALA A 172 0.834 -12.503 -2.936 1.00 0.00 O ATOM 315 CB ALA A 172 -1.925 -13.971 -1.749 1.00 0.00 C ATOM 0 H ALA A 172 -3.279 -12.046 -2.542 1.00 0.00 H new ATOM 0 HA ALA A 172 -0.798 -12.271 -1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -1.113 -14.680 -1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -2.566 -13.952 -0.867 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -2.510 -14.276 -2.616 1.00 0.00 H new ATOM 321 N GLN A 173 -0.846 -12.730 -4.398 1.00 0.00 N ATOM 322 CA GLN A 173 0.027 -12.795 -5.577 1.00 0.00 C ATOM 323 C GLN A 173 0.942 -11.609 -5.741 1.00 0.00 C ATOM 324 O GLN A 173 2.141 -11.774 -5.948 1.00 0.00 O ATOM 325 CB GLN A 173 -0.750 -13.038 -6.818 1.00 0.00 C ATOM 326 CG GLN A 173 -1.170 -14.468 -6.911 1.00 0.00 C ATOM 327 CD GLN A 173 -2.010 -14.759 -8.088 1.00 0.00 C ATOM 328 OE1 GLN A 173 -1.884 -14.138 -9.144 1.00 0.00 O ATOM 329 NE2 GLN A 173 -2.887 -15.680 -7.922 1.00 0.00 N ATOM 0 H GLN A 173 -1.842 -12.785 -4.611 1.00 0.00 H new ATOM 0 HA GLN A 173 0.680 -13.649 -5.395 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -1.630 -12.395 -6.833 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -0.147 -12.774 -7.687 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -0.281 -15.098 -6.944 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -1.718 -14.737 -6.008 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -2.953 -16.166 -7.028 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -3.519 -15.926 -8.684 1.00 0.00 H new ATOM 338 N LEU A 174 0.393 -10.414 -5.658 1.00 0.00 N ATOM 339 CA LEU A 174 1.205 -9.203 -5.721 1.00 0.00 C ATOM 340 C LEU A 174 2.179 -9.210 -4.569 1.00 0.00 C ATOM 341 O LEU A 174 3.371 -9.063 -4.763 1.00 0.00 O ATOM 342 CB LEU A 174 0.324 -7.964 -5.651 1.00 0.00 C ATOM 343 CG LEU A 174 -0.702 -7.827 -6.771 1.00 0.00 C ATOM 344 CD1 LEU A 174 -1.670 -6.691 -6.461 1.00 0.00 C ATOM 345 CD2 LEU A 174 -0.021 -7.557 -8.098 1.00 0.00 C ATOM 0 H LEU A 174 -0.608 -10.250 -5.547 1.00 0.00 H new ATOM 0 HA LEU A 174 1.748 -9.180 -6.666 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -0.203 -7.967 -4.697 1.00 0.00 H new ATOM 0 HB3 LEU A 174 0.965 -7.082 -5.658 1.00 0.00 H new ATOM 0 HG LEU A 174 -1.251 -8.766 -6.841 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -2.398 -6.603 -7.268 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.189 -6.900 -5.525 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -1.117 -5.757 -6.368 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -0.774 -7.463 -8.881 1.00 0.00 H new ATOM 0 HD22 LEU A 174 0.551 -6.631 -8.032 1.00 0.00 H new ATOM 0 HD23 LEU A 174 0.650 -8.382 -8.337 1.00 0.00 H new ATOM 357 N ARG A 175 1.648 -9.451 -3.382 1.00 0.00 N ATOM 358 CA ARG A 175 2.429 -9.536 -2.133 1.00 0.00 C ATOM 359 C ARG A 175 3.653 -10.446 -2.274 1.00 0.00 C ATOM 360 O ARG A 175 4.795 -10.018 -2.023 1.00 0.00 O ATOM 361 CB ARG A 175 1.531 -10.099 -1.055 1.00 0.00 C ATOM 362 CG ARG A 175 2.153 -10.357 0.282 1.00 0.00 C ATOM 363 CD ARG A 175 1.144 -11.044 1.157 1.00 0.00 C ATOM 364 NE ARG A 175 1.655 -11.313 2.492 1.00 0.00 N ATOM 365 CZ ARG A 175 1.020 -12.019 3.427 1.00 0.00 C ATOM 366 NH1 ARG A 175 -0.104 -12.656 3.139 1.00 0.00 N ATOM 367 NH2 ARG A 175 1.541 -12.113 4.642 1.00 0.00 N ATOM 0 H ARG A 175 0.648 -9.597 -3.244 1.00 0.00 H new ATOM 0 HA ARG A 175 2.786 -8.536 -1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 175 0.698 -9.410 -0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 175 1.111 -11.036 -1.420 1.00 0.00 H new ATOM 0 HG2 ARG A 175 3.042 -10.977 0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 175 2.473 -9.420 0.737 1.00 0.00 H new ATOM 0 HD2 ARG A 175 0.251 -10.424 1.232 1.00 0.00 H new ATOM 0 HD3 ARG A 175 0.843 -11.982 0.691 1.00 0.00 H new ATOM 0 HE ARG A 175 2.570 -10.932 2.731 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -0.490 -12.609 2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -0.584 -13.194 3.860 1.00 0.00 H new ATOM 0 HH21 ARG A 175 2.422 -11.647 4.856 1.00 0.00 H new ATOM 0 HH22 ARG A 175 1.061 -12.652 5.363 1.00 0.00 H new ATOM 381 N GLU A 176 3.410 -11.678 -2.690 1.00 0.00 N ATOM 382 CA GLU A 176 4.447 -12.661 -2.779 1.00 0.00 C ATOM 383 C GLU A 176 5.410 -12.378 -3.914 1.00 0.00 C ATOM 384 O GLU A 176 6.609 -12.528 -3.749 1.00 0.00 O ATOM 385 CB GLU A 176 3.897 -14.081 -2.864 1.00 0.00 C ATOM 386 CG GLU A 176 3.087 -14.394 -4.108 1.00 0.00 C ATOM 387 CD GLU A 176 2.901 -15.869 -4.297 1.00 0.00 C ATOM 388 OE1 GLU A 176 3.908 -16.570 -4.552 1.00 0.00 O ATOM 389 OE2 GLU A 176 1.761 -16.362 -4.225 1.00 0.00 O ATOM 0 H GLU A 176 2.488 -12.012 -2.972 1.00 0.00 H new ATOM 0 HA GLU A 176 5.010 -12.589 -1.848 1.00 0.00 H new ATOM 0 HB2 GLU A 176 4.732 -14.779 -2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 176 3.272 -14.263 -1.989 1.00 0.00 H new ATOM 0 HG2 GLU A 176 2.112 -13.911 -4.038 1.00 0.00 H new ATOM 0 HG3 GLU A 176 3.587 -13.976 -4.982 1.00 0.00 H new ATOM 396 N GLU A 177 4.904 -11.949 -5.054 1.00 0.00 N ATOM 397 CA GLU A 177 5.789 -11.650 -6.162 1.00 0.00 C ATOM 398 C GLU A 177 6.677 -10.460 -5.859 1.00 0.00 C ATOM 399 O GLU A 177 7.855 -10.467 -6.196 1.00 0.00 O ATOM 400 CB GLU A 177 5.073 -11.522 -7.512 1.00 0.00 C ATOM 401 CG GLU A 177 4.421 -12.822 -7.961 1.00 0.00 C ATOM 402 CD GLU A 177 4.047 -12.836 -9.422 1.00 0.00 C ATOM 403 OE1 GLU A 177 4.911 -13.177 -10.256 1.00 0.00 O ATOM 404 OE2 GLU A 177 2.889 -12.541 -9.772 1.00 0.00 O ATOM 0 H GLU A 177 3.911 -11.803 -5.235 1.00 0.00 H new ATOM 0 HA GLU A 177 6.435 -12.521 -6.273 1.00 0.00 H new ATOM 0 HB2 GLU A 177 4.312 -10.745 -7.442 1.00 0.00 H new ATOM 0 HB3 GLU A 177 5.789 -11.200 -8.268 1.00 0.00 H new ATOM 0 HG2 GLU A 177 5.103 -13.649 -7.761 1.00 0.00 H new ATOM 0 HG3 GLU A 177 3.526 -12.995 -7.364 1.00 0.00 H new ATOM 411 N ARG A 178 6.136 -9.478 -5.148 1.00 0.00 N ATOM 412 CA ARG A 178 6.917 -8.310 -4.759 1.00 0.00 C ATOM 413 C ARG A 178 8.072 -8.693 -3.847 1.00 0.00 C ATOM 414 O ARG A 178 9.183 -8.235 -4.048 1.00 0.00 O ATOM 415 CB ARG A 178 6.068 -7.232 -4.091 1.00 0.00 C ATOM 416 CG ARG A 178 5.026 -6.592 -4.995 1.00 0.00 C ATOM 417 CD ARG A 178 4.276 -5.501 -4.263 1.00 0.00 C ATOM 418 NE ARG A 178 5.177 -4.413 -3.869 1.00 0.00 N ATOM 419 CZ ARG A 178 5.018 -3.607 -2.816 1.00 0.00 C ATOM 420 NH1 ARG A 178 4.013 -3.790 -1.962 1.00 0.00 N ATOM 421 NH2 ARG A 178 5.886 -2.632 -2.616 1.00 0.00 N ATOM 0 H ARG A 178 5.167 -9.466 -4.831 1.00 0.00 H new ATOM 0 HA ARG A 178 7.316 -7.894 -5.684 1.00 0.00 H new ATOM 0 HB2 ARG A 178 5.563 -7.669 -3.230 1.00 0.00 H new ATOM 0 HB3 ARG A 178 6.728 -6.452 -3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 178 5.511 -6.176 -5.878 1.00 0.00 H new ATOM 0 HG3 ARG A 178 4.325 -7.351 -5.343 1.00 0.00 H new ATOM 0 HD2 ARG A 178 3.484 -5.108 -4.901 1.00 0.00 H new ATOM 0 HD3 ARG A 178 3.795 -5.917 -3.378 1.00 0.00 H new ATOM 0 HE ARG A 178 6.000 -4.258 -4.452 1.00 0.00 H new ATOM 0 HH11 ARG A 178 3.352 -4.553 -2.108 1.00 0.00 H new ATOM 0 HH12 ARG A 178 3.904 -3.167 -1.162 1.00 0.00 H new ATOM 0 HH21 ARG A 178 6.665 -2.502 -3.262 1.00 0.00 H new ATOM 0 HH22 ARG A 178 5.777 -2.009 -1.816 1.00 0.00 H new ATOM 435 N LEU A 179 7.825 -9.576 -2.874 1.00 0.00 N ATOM 436 CA LEU A 179 8.887 -9.979 -1.946 1.00 0.00 C ATOM 437 C LEU A 179 9.998 -10.771 -2.647 1.00 0.00 C ATOM 438 O LEU A 179 11.160 -10.739 -2.223 1.00 0.00 O ATOM 439 CB LEU A 179 8.332 -10.678 -0.664 1.00 0.00 C ATOM 440 CG LEU A 179 7.480 -11.954 -0.818 1.00 0.00 C ATOM 441 CD1 LEU A 179 8.321 -13.181 -1.155 1.00 0.00 C ATOM 442 CD2 LEU A 179 6.649 -12.197 0.429 1.00 0.00 C ATOM 0 H LEU A 179 6.920 -10.017 -2.710 1.00 0.00 H new ATOM 0 HA LEU A 179 9.359 -9.064 -1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.183 -10.925 -0.029 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.733 -9.946 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 179 6.810 -11.789 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.672 -14.051 -1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.848 -13.014 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.045 -13.356 -0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.055 -13.102 0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.309 -12.315 1.289 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.986 -11.348 0.595 1.00 0.00 H new ATOM 454 N ARG A 180 9.641 -11.440 -3.755 1.00 0.00 N ATOM 455 CA ARG A 180 10.619 -12.169 -4.574 1.00 0.00 C ATOM 456 C ARG A 180 11.563 -11.144 -5.192 1.00 0.00 C ATOM 457 O ARG A 180 12.791 -11.286 -5.155 1.00 0.00 O ATOM 458 CB ARG A 180 9.936 -12.922 -5.731 1.00 0.00 C ATOM 459 CG ARG A 180 8.828 -13.888 -5.353 1.00 0.00 C ATOM 460 CD ARG A 180 8.173 -14.454 -6.610 1.00 0.00 C ATOM 461 NE ARG A 180 6.949 -15.230 -6.334 1.00 0.00 N ATOM 462 CZ ARG A 180 6.139 -15.744 -7.283 1.00 0.00 C ATOM 463 NH1 ARG A 180 6.443 -15.601 -8.577 1.00 0.00 N ATOM 464 NH2 ARG A 180 5.021 -16.374 -6.940 1.00 0.00 N ATOM 0 H ARG A 180 8.683 -11.490 -4.103 1.00 0.00 H new ATOM 0 HA ARG A 180 11.137 -12.888 -3.940 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.525 -12.185 -6.421 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.701 -13.477 -6.275 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.233 -14.699 -4.748 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.082 -13.378 -4.744 1.00 0.00 H new ATOM 0 HD2 ARG A 180 7.930 -13.633 -7.285 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.889 -15.091 -7.128 1.00 0.00 H new ATOM 0 HE ARG A 180 6.698 -15.389 -5.358 1.00 0.00 H new ATOM 0 HH11 ARG A 180 7.290 -15.102 -8.850 1.00 0.00 H new ATOM 0 HH12 ARG A 180 5.828 -15.991 -9.291 1.00 0.00 H new ATOM 0 HH21 ARG A 180 4.772 -16.471 -5.956 1.00 0.00 H new ATOM 0 HH22 ARG A 180 4.412 -16.761 -7.661 1.00 0.00 H new ATOM 478 N GLN A 181 10.952 -10.087 -5.718 1.00 0.00 N ATOM 479 CA GLN A 181 11.649 -8.997 -6.383 1.00 0.00 C ATOM 480 C GLN A 181 12.469 -8.212 -5.384 1.00 0.00 C ATOM 481 O GLN A 181 13.568 -7.789 -5.671 1.00 0.00 O ATOM 482 CB GLN A 181 10.644 -8.068 -7.048 1.00 0.00 C ATOM 483 CG GLN A 181 9.706 -8.763 -8.013 1.00 0.00 C ATOM 484 CD GLN A 181 8.619 -7.849 -8.516 1.00 0.00 C ATOM 485 OE1 GLN A 181 8.207 -6.904 -7.823 1.00 0.00 O ATOM 486 NE2 GLN A 181 8.130 -8.119 -9.684 1.00 0.00 N ATOM 0 H GLN A 181 9.940 -9.964 -5.692 1.00 0.00 H new ATOM 0 HA GLN A 181 12.312 -9.419 -7.138 1.00 0.00 H new ATOM 0 HB2 GLN A 181 10.054 -7.575 -6.275 1.00 0.00 H new ATOM 0 HB3 GLN A 181 11.185 -7.287 -7.582 1.00 0.00 H new ATOM 0 HG2 GLN A 181 10.277 -9.144 -8.860 1.00 0.00 H new ATOM 0 HG3 GLN A 181 9.254 -9.624 -7.520 1.00 0.00 H new ATOM 0 HE21 GLN A 181 8.497 -8.905 -10.221 1.00 0.00 H new ATOM 0 HE22 GLN A 181 7.378 -7.546 -10.067 1.00 0.00 H new ATOM 495 N TYR A 182 11.918 -8.037 -4.207 1.00 0.00 N ATOM 496 CA TYR A 182 12.550 -7.346 -3.134 1.00 0.00 C ATOM 497 C TYR A 182 13.840 -8.034 -2.704 1.00 0.00 C ATOM 498 O TYR A 182 14.797 -7.371 -2.292 1.00 0.00 O ATOM 499 CB TYR A 182 11.576 -7.215 -1.981 1.00 0.00 C ATOM 500 CG TYR A 182 10.805 -5.910 -1.936 1.00 0.00 C ATOM 501 CD1 TYR A 182 11.472 -4.702 -1.807 1.00 0.00 C ATOM 502 CD2 TYR A 182 9.419 -5.881 -2.020 1.00 0.00 C ATOM 503 CE1 TYR A 182 10.788 -3.505 -1.767 1.00 0.00 C ATOM 504 CE2 TYR A 182 8.725 -4.686 -1.979 1.00 0.00 C ATOM 505 CZ TYR A 182 9.420 -3.500 -1.849 1.00 0.00 C ATOM 506 OH TYR A 182 8.740 -2.300 -1.804 1.00 0.00 O ATOM 0 H TYR A 182 10.989 -8.386 -3.973 1.00 0.00 H new ATOM 0 HA TYR A 182 12.832 -6.349 -3.474 1.00 0.00 H new ATOM 0 HB2 TYR A 182 10.864 -8.038 -2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 182 12.126 -7.327 -1.047 1.00 0.00 H new ATOM 0 HD1 TYR A 182 12.550 -4.698 -1.736 1.00 0.00 H new ATOM 0 HD2 TYR A 182 8.874 -6.808 -2.119 1.00 0.00 H new ATOM 0 HE1 TYR A 182 11.329 -2.575 -1.671 1.00 0.00 H new ATOM 0 HE2 TYR A 182 7.647 -4.680 -2.048 1.00 0.00 H new ATOM 0 HH TYR A 182 9.301 -1.591 -2.182 1.00 0.00 H new ATOM 516 N ALA A 183 13.876 -9.348 -2.812 1.00 0.00 N ATOM 517 CA ALA A 183 15.085 -10.089 -2.524 1.00 0.00 C ATOM 518 C ALA A 183 16.134 -9.740 -3.566 1.00 0.00 C ATOM 519 O ALA A 183 17.239 -9.300 -3.233 1.00 0.00 O ATOM 520 CB ALA A 183 14.816 -11.590 -2.527 1.00 0.00 C ATOM 0 H ALA A 183 13.082 -9.922 -3.097 1.00 0.00 H new ATOM 0 HA ALA A 183 15.445 -9.818 -1.531 1.00 0.00 H new ATOM 0 HB1 ALA A 183 15.740 -12.126 -2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 183 14.070 -11.828 -1.768 1.00 0.00 H new ATOM 0 HB3 ALA A 183 14.445 -11.891 -3.507 1.00 0.00 H new