USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 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 32 HIS : no HE2:sc= -0.239 X(o=0.98,f=0.95) USER MOD Set 1.2: B 117 TYR OH : rot 65:sc= 1.22 USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= -0.0372 (180deg=-0.292) USER MOD Single : A 21 HIS :FLIP no HE2:sc= -0.792 F(o=-1.5!,f=-0.79) USER MOD Single : A 24 ASN : amide:sc= -0.74 K(o=-0.74,f=-9!) USER MOD Single : A 33 ASN : amide:sc= 1.04 K(o=1,f=-0.32) USER MOD Single : A 34 THR OG1 : rot -37:sc= 1.14 USER MOD Single : A 35 LYS NZ :NH3+ -178:sc= 0.999 (180deg=0.979) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.744 USER MOD Single : A 37 THR OG1 : rot 38:sc= 1.09 USER MOD Single : A 38 THR OG1 : rot -108:sc= 1.16 USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 9.075 -1.110 2.791 1.00 15.00 N ATOM 41 CA PRO A 14 9.121 -0.507 4.141 1.00 15.00 C ATOM 42 C PRO A 14 8.925 -1.517 5.293 1.00 15.00 C ATOM 43 O PRO A 14 9.597 -2.546 5.370 1.00 15.00 O ATOM 44 CB PRO A 14 7.928 0.446 4.073 1.00 15.00 C ATOM 45 CG PRO A 14 7.959 0.951 2.681 1.00 15.00 C ATOM 46 CD PRO A 14 8.372 -0.222 1.836 1.00 15.00 C ATOM 0 HA PRO A 14 10.089 -0.055 4.359 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.992 -0.068 4.291 1.00 15.00 H new ATOM 0 HB3 PRO A 14 8.022 1.257 4.795 1.00 15.00 H new ATOM 0 HG2 PRO A 14 6.982 1.328 2.379 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.664 1.776 2.579 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.510 -0.717 1.389 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.024 0.083 1.018 1.00 15.00 H new ATOM 54 N LYS A 15 8.040 -1.188 6.228 1.00 15.00 N ATOM 55 CA LYS A 15 7.720 -2.091 7.321 1.00 15.00 C ATOM 56 C LYS A 15 6.240 -1.970 7.666 1.00 15.00 C ATOM 57 O LYS A 15 5.771 -0.898 8.043 1.00 15.00 O ATOM 58 CB LYS A 15 8.589 -1.772 8.547 1.00 15.00 C ATOM 59 CG LYS A 15 8.808 -2.953 9.490 1.00 15.00 C ATOM 60 CD LYS A 15 7.530 -3.384 10.194 1.00 15.00 C ATOM 61 CE LYS A 15 7.765 -4.581 11.102 1.00 15.00 C ATOM 62 NZ LYS A 15 8.253 -5.766 10.346 1.00 15.00 N1+ ATOM 0 H LYS A 15 7.533 -0.303 6.249 1.00 15.00 H new ATOM 0 HA LYS A 15 7.929 -3.116 7.014 1.00 15.00 H new ATOM 0 HB2 LYS A 15 9.559 -1.411 8.205 1.00 15.00 H new ATOM 0 HB3 LYS A 15 8.124 -0.959 9.105 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.209 -3.795 8.925 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.556 -2.684 10.236 1.00 15.00 H new ATOM 0 HD2 LYS A 15 7.140 -2.553 10.781 1.00 15.00 H new ATOM 0 HD3 LYS A 15 6.772 -3.633 9.452 1.00 15.00 H new ATOM 0 HE2 LYS A 15 8.492 -4.316 11.870 1.00 15.00 H new ATOM 0 HE3 LYS A 15 6.837 -4.835 11.615 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 8.175 -6.614 10.943 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 7.678 -5.892 9.489 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.247 -5.621 10.078 1.00 15.00 H new ATOM 76 N GLY A 16 5.510 -3.065 7.509 1.00 15.00 N ATOM 77 CA GLY A 16 4.096 -3.065 7.823 1.00 15.00 C ATOM 78 C GLY A 16 3.244 -2.929 6.581 1.00 15.00 C ATOM 79 O GLY A 16 2.014 -2.897 6.657 1.00 15.00 O ATOM 0 H GLY A 16 5.873 -3.955 7.169 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.839 -3.989 8.341 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.876 -2.245 8.506 1.00 15.00 H new ATOM 83 N TRP A 17 3.908 -2.860 5.436 1.00 15.00 N ATOM 84 CA TRP A 17 3.229 -2.717 4.162 1.00 15.00 C ATOM 85 C TRP A 17 3.232 -4.032 3.394 1.00 15.00 C ATOM 86 O TRP A 17 4.283 -4.635 3.156 1.00 15.00 O ATOM 87 CB TRP A 17 3.887 -1.625 3.317 1.00 15.00 C ATOM 88 CG TRP A 17 3.714 -0.235 3.854 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.516 0.376 4.773 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.701 0.730 3.495 1.00 15.00 C ATOM 91 NE1 TRP A 17 4.081 1.655 5.007 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.971 1.898 4.240 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.590 0.737 2.625 1.00 15.00 C ATOM 94 CZ2 TRP A 17 2.193 3.048 4.136 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.829 1.877 2.531 1.00 15.00 C ATOM 96 CH2 TRP A 17 1.131 3.020 3.276 1.00 15.00 C ATOM 0 H TRP A 17 4.925 -2.901 5.367 1.00 15.00 H new ATOM 0 HA TRP A 17 2.197 -2.433 4.367 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.953 -1.839 3.235 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.475 -1.665 2.309 1.00 15.00 H new ATOM 0 HD1 TRP A 17 5.371 -0.082 5.248 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.514 2.319 5.649 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.342 -0.139 2.043 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.421 3.931 4.715 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.022 1.890 1.866 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.513 3.899 3.170 1.00 15.00 H new ATOM 107 N GLU A 18 2.047 -4.457 3.015 1.00 15.00 N ATOM 108 CA GLU A 18 1.855 -5.632 2.187 1.00 15.00 C ATOM 109 C GLU A 18 1.689 -5.205 0.738 1.00 15.00 C ATOM 110 O GLU A 18 1.182 -4.118 0.462 1.00 15.00 O ATOM 111 CB GLU A 18 0.610 -6.384 2.654 1.00 15.00 C ATOM 112 CG GLU A 18 0.800 -7.114 3.970 1.00 15.00 C ATOM 113 CD GLU A 18 1.836 -8.209 3.872 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.510 -9.285 3.328 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 2.981 -7.993 4.320 1.00 15.00 O ATOM 0 H GLU A 18 1.177 -3.992 3.275 1.00 15.00 H new ATOM 0 HA GLU A 18 2.722 -6.288 2.271 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.214 -5.678 2.755 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.321 -7.103 1.888 1.00 15.00 H new ATOM 0 HG2 GLU A 18 1.099 -6.401 4.739 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.151 -7.543 4.286 1.00 15.00 H new ATOM 122 N VAL A 19 2.103 -6.053 -0.186 1.00 15.00 N ATOM 123 CA VAL A 19 1.939 -5.753 -1.596 1.00 15.00 C ATOM 124 C VAL A 19 0.711 -6.472 -2.153 1.00 15.00 C ATOM 125 O VAL A 19 0.684 -7.697 -2.284 1.00 15.00 O ATOM 126 CB VAL A 19 3.209 -6.105 -2.415 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.609 -7.563 -2.237 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.005 -5.784 -3.890 1.00 15.00 C ATOM 0 H VAL A 19 2.552 -6.947 0.012 1.00 15.00 H new ATOM 0 HA VAL A 19 1.787 -4.678 -1.691 1.00 15.00 H new ATOM 0 HB VAL A 19 4.024 -5.490 -2.033 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.502 -7.770 -2.826 1.00 15.00 H new ATOM 0 HG12 VAL A 19 3.815 -7.758 -1.185 1.00 15.00 H new ATOM 0 HG13 VAL A 19 2.796 -8.207 -2.572 1.00 15.00 H new ATOM 0 HG21 VAL A 19 3.907 -6.038 -4.446 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.166 -6.363 -4.276 1.00 15.00 H new ATOM 0 HG23 VAL A 19 2.796 -4.721 -4.005 1.00 15.00 H new ATOM 138 N ARG A 20 -0.328 -5.705 -2.439 1.00 15.00 N ATOM 139 CA ARG A 20 -1.552 -6.261 -2.994 1.00 15.00 C ATOM 140 C ARG A 20 -1.699 -5.829 -4.448 1.00 15.00 C ATOM 141 O ARG A 20 -1.634 -4.641 -4.765 1.00 15.00 O ATOM 142 CB ARG A 20 -2.770 -5.818 -2.174 1.00 15.00 C ATOM 143 CG ARG A 20 -4.079 -6.418 -2.665 1.00 15.00 C ATOM 144 CD ARG A 20 -5.280 -5.904 -1.882 1.00 15.00 C ATOM 145 NE ARG A 20 -5.411 -6.521 -0.563 1.00 15.00 N ATOM 146 CZ ARG A 20 -6.307 -7.469 -0.284 1.00 15.00 C ATOM 147 NH1 ARG A 20 -7.092 -7.946 -1.245 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -6.431 -7.934 0.951 1.00 15.00 N ATOM 0 H ARG A 20 -0.349 -4.695 -2.296 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.496 -7.349 -2.951 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.619 -6.099 -1.132 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.843 -4.731 -2.204 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.210 -6.184 -3.722 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -4.032 -7.504 -2.583 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.194 -4.824 -1.764 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -6.188 -6.091 -2.456 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.786 -6.211 0.181 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -7.009 -7.587 -2.196 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -7.777 -8.671 -1.031 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -5.839 -7.567 1.696 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -7.119 -8.659 1.156 1.00 15.00 H new ATOM 162 N HIS A 21 -1.891 -6.795 -5.330 1.00 15.00 N ATOM 163 CA HIS A 21 -1.973 -6.511 -6.750 1.00 15.00 C ATOM 164 C HIS A 21 -3.426 -6.325 -7.175 1.00 15.00 C ATOM 165 O HIS A 21 -4.263 -7.202 -6.957 1.00 15.00 O ATOM 166 CB HIS A 21 -1.326 -7.641 -7.546 1.00 15.00 C ATOM 167 CG HIS A 21 -0.654 -7.174 -8.795 1.00 15.00 C ATOM 168 ND1 HIS A 21 0.621 -6.771 -9.012 1.00 15.00 N flip ATOM 169 CD2 HIS A 21 -1.299 -7.058 -10.004 1.00 15.00 C flip ATOM 170 CE1 HIS A 21 0.715 -6.420 -10.332 1.00 15.00 C flip ATOM 171 NE2 HIS A 21 -0.455 -6.602 -10.906 1.00 15.00 N flip ATOM 0 H HIS A 21 -1.993 -7.780 -5.087 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.436 -5.585 -6.953 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.595 -8.148 -6.916 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -2.088 -8.376 -7.805 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.371 -6.736 -8.321 1.00 15.00 H new ATOM 0 HD2 HIS A 21 -2.335 -7.303 -10.185 1.00 15.00 H new ATOM 0 HE1 HIS A 21 1.605 -6.053 -10.822 1.00 15.00 H new ATOM 180 N ALA A 22 -3.713 -5.179 -7.776 1.00 15.00 N ATOM 181 CA ALA A 22 -5.059 -4.857 -8.240 1.00 15.00 C ATOM 182 C ALA A 22 -5.309 -5.479 -9.618 1.00 15.00 C ATOM 183 O ALA A 22 -4.428 -6.149 -10.157 1.00 15.00 O ATOM 184 CB ALA A 22 -5.222 -3.339 -8.300 1.00 15.00 C ATOM 0 H ALA A 22 -3.025 -4.448 -7.956 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.790 -5.268 -7.544 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.226 -3.094 -8.646 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.068 -2.917 -7.307 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.489 -2.921 -8.990 1.00 15.00 H new ATOM 190 N PRO A 23 -6.515 -5.298 -10.205 1.00 15.00 N ATOM 191 CA PRO A 23 -6.749 -5.624 -11.619 1.00 15.00 C ATOM 192 C PRO A 23 -5.849 -4.789 -12.533 1.00 15.00 C ATOM 193 O PRO A 23 -5.733 -5.044 -13.733 1.00 15.00 O ATOM 194 CB PRO A 23 -8.223 -5.272 -11.843 1.00 15.00 C ATOM 195 CG PRO A 23 -8.831 -5.280 -10.482 1.00 15.00 C ATOM 196 CD PRO A 23 -7.747 -4.833 -9.543 1.00 15.00 C ATOM 0 HA PRO A 23 -6.524 -6.666 -11.847 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.328 -4.296 -12.317 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.708 -5.998 -12.496 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.690 -4.610 -10.434 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -9.188 -6.276 -10.220 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.749 -3.751 -9.411 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.864 -5.275 -8.554 1.00 15.00 H new ATOM 204 N ASN A 24 -5.262 -3.753 -11.946 1.00 15.00 N ATOM 205 CA ASN A 24 -4.221 -2.969 -12.588 1.00 15.00 C ATOM 206 C ASN A 24 -2.915 -3.751 -12.511 1.00 15.00 C ATOM 207 O ASN A 24 -2.615 -4.344 -11.477 1.00 15.00 O ATOM 208 CB ASN A 24 -4.083 -1.618 -11.871 1.00 15.00 C ATOM 209 CG ASN A 24 -3.283 -0.593 -12.664 1.00 15.00 C ATOM 210 OD1 ASN A 24 -2.423 -0.939 -13.474 1.00 15.00 O ATOM 211 ND2 ASN A 24 -3.557 0.681 -12.431 1.00 15.00 N ATOM 0 H ASN A 24 -5.498 -3.434 -11.006 1.00 15.00 H new ATOM 0 HA ASN A 24 -4.471 -2.781 -13.632 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -5.077 -1.217 -11.672 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -3.603 -1.775 -10.905 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -3.049 1.411 -12.930 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -4.276 0.932 -11.753 1.00 15.00 H new ATOM 218 N GLY A 25 -2.142 -3.763 -13.599 1.00 15.00 N ATOM 219 CA GLY A 25 -0.812 -4.361 -13.560 1.00 15.00 C ATOM 220 C GLY A 25 0.045 -3.709 -12.492 1.00 15.00 C ATOM 221 O GLY A 25 1.091 -4.223 -12.095 1.00 15.00 O ATOM 0 H GLY A 25 -2.410 -3.372 -14.502 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -0.895 -5.430 -13.362 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -0.332 -4.253 -14.533 1.00 15.00 H new ATOM 225 N ARG A 26 -0.428 -2.568 -12.040 1.00 15.00 N ATOM 226 CA ARG A 26 0.144 -1.853 -10.928 1.00 15.00 C ATOM 227 C ARG A 26 -0.154 -2.556 -9.595 1.00 15.00 C ATOM 228 O ARG A 26 -1.302 -2.891 -9.301 1.00 15.00 O ATOM 229 CB ARG A 26 -0.474 -0.463 -10.898 1.00 15.00 C ATOM 230 CG ARG A 26 0.022 0.394 -9.771 1.00 15.00 C ATOM 231 CD ARG A 26 1.457 0.799 -9.979 1.00 15.00 C ATOM 232 NE ARG A 26 1.887 1.751 -8.971 1.00 15.00 N ATOM 233 CZ ARG A 26 2.688 2.785 -9.233 1.00 15.00 C ATOM 234 NH1 ARG A 26 3.052 3.051 -10.480 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 3.112 3.563 -8.255 1.00 15.00 N ATOM 0 H ARG A 26 -1.240 -2.104 -12.447 1.00 15.00 H new ATOM 0 HA ARG A 26 1.226 -1.809 -11.053 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.265 0.038 -11.843 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -1.557 -0.558 -10.821 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.601 1.285 -9.688 1.00 15.00 H new ATOM 0 HG3 ARG A 26 -0.072 -0.149 -8.831 1.00 15.00 H new ATOM 0 HD2 ARG A 26 2.095 -0.084 -9.944 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.573 1.238 -10.970 1.00 15.00 H new ATOM 0 HE ARG A 26 1.560 1.623 -8.013 1.00 15.00 H new ATOM 0 HH11 ARG A 26 2.719 2.464 -11.245 1.00 15.00 H new ATOM 0 HH12 ARG A 26 3.665 3.843 -10.675 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.827 3.375 -7.294 1.00 15.00 H new ATOM 0 HH22 ARG A 26 3.724 4.352 -8.460 1.00 15.00 H new ATOM 249 N PRO A 27 0.874 -2.781 -8.768 1.00 15.00 N ATOM 250 CA PRO A 27 0.697 -3.203 -7.380 1.00 15.00 C ATOM 251 C PRO A 27 0.588 -2.003 -6.444 1.00 15.00 C ATOM 252 O PRO A 27 1.353 -1.044 -6.567 1.00 15.00 O ATOM 253 CB PRO A 27 1.999 -3.960 -7.066 1.00 15.00 C ATOM 254 CG PRO A 27 2.841 -3.887 -8.307 1.00 15.00 C ATOM 255 CD PRO A 27 2.286 -2.766 -9.139 1.00 15.00 C ATOM 0 HA PRO A 27 -0.210 -3.793 -7.246 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.516 -3.509 -6.219 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.791 -4.996 -6.798 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.885 -3.702 -8.056 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.807 -4.829 -8.854 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.759 -1.812 -8.905 1.00 15.00 H new ATOM 0 HD3 PRO A 27 2.429 -2.940 -10.205 1.00 15.00 H new ATOM 263 N PHE A 28 -0.359 -2.049 -5.514 1.00 15.00 N ATOM 264 CA PHE A 28 -0.507 -0.968 -4.552 1.00 15.00 C ATOM 265 C PHE A 28 -0.100 -1.446 -3.159 1.00 15.00 C ATOM 266 O PHE A 28 -0.257 -2.625 -2.820 1.00 15.00 O ATOM 267 CB PHE A 28 -1.931 -0.396 -4.551 1.00 15.00 C ATOM 268 CG PHE A 28 -3.008 -1.328 -4.075 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.640 -2.192 -4.955 1.00 15.00 C ATOM 270 CD2 PHE A 28 -3.412 -1.315 -2.751 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.656 -3.022 -4.518 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.420 -2.146 -2.313 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.043 -2.997 -3.198 1.00 15.00 C ATOM 0 H PHE A 28 -1.027 -2.813 -5.407 1.00 15.00 H new ATOM 0 HA PHE A 28 0.158 -0.157 -4.850 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -1.944 0.495 -3.924 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.175 -0.076 -5.564 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.336 -2.217 -5.991 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -2.931 -0.645 -2.053 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -5.145 -3.689 -5.212 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -4.721 -2.130 -1.276 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.836 -3.645 -2.856 1.00 15.00 H new ATOM 283 N PHE A 29 0.400 -0.523 -2.357 1.00 15.00 N ATOM 284 CA PHE A 29 0.984 -0.840 -1.061 1.00 15.00 C ATOM 285 C PHE A 29 -0.015 -0.616 0.053 1.00 15.00 C ATOM 286 O PHE A 29 -0.767 0.363 0.024 1.00 15.00 O ATOM 287 CB PHE A 29 2.205 0.045 -0.856 1.00 15.00 C ATOM 288 CG PHE A 29 3.204 -0.138 -1.956 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.952 -1.294 -2.031 1.00 15.00 C ATOM 290 CD2 PHE A 29 3.357 0.824 -2.941 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.847 -1.492 -3.063 1.00 15.00 C ATOM 292 CE2 PHE A 29 4.245 0.630 -3.982 1.00 15.00 C ATOM 293 CZ PHE A 29 4.992 -0.529 -4.042 1.00 15.00 C ATOM 0 H PHE A 29 0.414 0.471 -2.585 1.00 15.00 H new ATOM 0 HA PHE A 29 1.271 -1.891 -1.040 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.896 1.089 -0.813 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.669 -0.189 0.102 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.836 -2.054 -1.273 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.777 1.734 -2.895 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.433 -2.398 -3.105 1.00 15.00 H new ATOM 0 HE2 PHE A 29 4.354 1.384 -4.747 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.689 -0.682 -4.853 1.00 15.00 H new ATOM 303 N ILE A 30 -0.015 -1.496 1.053 1.00 15.00 N ATOM 304 CA ILE A 30 -0.989 -1.376 2.124 1.00 15.00 C ATOM 305 C ILE A 30 -0.409 -1.526 3.531 1.00 15.00 C ATOM 306 O ILE A 30 0.234 -2.517 3.857 1.00 15.00 O ATOM 307 CB ILE A 30 -2.158 -2.374 1.944 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.633 -3.771 1.602 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.125 -1.892 0.879 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.717 -4.821 1.466 1.00 15.00 C ATOM 0 H ILE A 30 0.633 -2.279 1.140 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.354 -0.352 2.042 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.697 -2.433 2.890 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.073 -3.719 0.668 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -0.933 -4.084 2.377 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.937 -2.611 0.772 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.534 -0.924 1.170 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.600 -1.794 -0.071 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.264 -5.782 1.223 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.263 -4.904 2.406 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.405 -4.533 0.671 1.00 15.00 H new ATOM 322 N ASP A 31 -0.692 -0.523 4.359 1.00 15.00 N ATOM 323 CA ASP A 31 -0.241 -0.479 5.749 1.00 15.00 C ATOM 324 C ASP A 31 -1.301 -1.028 6.692 1.00 15.00 C ATOM 325 O ASP A 31 -2.456 -0.598 6.671 1.00 15.00 O ATOM 326 CB ASP A 31 0.087 0.958 6.152 1.00 15.00 C ATOM 327 CG ASP A 31 -0.007 1.168 7.649 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.953 0.825 8.364 1.00 15.00 O ATOM 329 OD2 ASP A 31 -1.061 1.651 8.121 1.00 15.00 O1- ATOM 0 H ASP A 31 -1.245 0.288 4.083 1.00 15.00 H new ATOM 0 HA ASP A 31 0.652 -1.100 5.825 1.00 15.00 H new ATOM 0 HB2 ASP A 31 1.093 1.208 5.814 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.597 1.640 5.647 1.00 15.00 H new ATOM 334 N HIS A 32 -0.884 -1.940 7.557 1.00 15.00 N ATOM 335 CA HIS A 32 -1.802 -2.590 8.483 1.00 15.00 C ATOM 336 C HIS A 32 -1.795 -1.920 9.855 1.00 15.00 C ATOM 337 O HIS A 32 -2.478 -2.377 10.773 1.00 15.00 O ATOM 338 CB HIS A 32 -1.451 -4.075 8.625 1.00 15.00 C ATOM 339 CG HIS A 32 -1.784 -4.885 7.412 1.00 15.00 C ATOM 340 ND1 HIS A 32 -2.824 -5.783 7.373 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.216 -4.920 6.182 1.00 15.00 C ATOM 342 CE1 HIS A 32 -2.884 -6.334 6.178 1.00 15.00 C ATOM 343 NE2 HIS A 32 -1.921 -5.830 5.430 1.00 15.00 N ATOM 0 H HIS A 32 0.085 -2.248 7.638 1.00 15.00 H new ATOM 0 HA HIS A 32 -2.806 -2.492 8.070 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.386 -4.170 8.834 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -1.983 -4.485 9.484 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -3.452 -5.991 8.149 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.366 -4.340 5.853 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.603 -7.076 5.863 1.00 15.00 H new ATOM 352 N ASN A 33 -1.050 -0.830 9.997 1.00 15.00 N ATOM 353 CA ASN A 33 -0.953 -0.155 11.287 1.00 15.00 C ATOM 354 C ASN A 33 -2.087 0.847 11.470 1.00 15.00 C ATOM 355 O ASN A 33 -2.642 0.974 12.561 1.00 15.00 O ATOM 356 CB ASN A 33 0.391 0.564 11.452 1.00 15.00 C ATOM 357 CG ASN A 33 1.587 -0.374 11.413 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.981 -0.944 12.432 1.00 15.00 O ATOM 359 ND2 ASN A 33 2.189 -0.523 10.241 1.00 15.00 N ATOM 0 H ASN A 33 -0.511 -0.399 9.246 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.030 -0.928 12.052 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.496 1.308 10.662 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.392 1.103 12.399 1.00 15.00 H new ATOM 0 HD21 ASN A 33 3.008 -1.126 10.161 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.833 -0.034 9.419 1.00 15.00 H new ATOM 366 N THR A 34 -2.418 1.574 10.410 1.00 15.00 N ATOM 367 CA THR A 34 -3.430 2.616 10.493 1.00 15.00 C ATOM 368 C THR A 34 -4.355 2.603 9.267 1.00 15.00 C ATOM 369 O THR A 34 -5.031 3.593 8.983 1.00 15.00 O ATOM 370 CB THR A 34 -2.757 4.005 10.655 1.00 15.00 C ATOM 371 OG1 THR A 34 -3.742 5.044 10.753 1.00 15.00 O ATOM 372 CG2 THR A 34 -1.815 4.306 9.499 1.00 15.00 C ATOM 0 H THR A 34 -2.001 1.461 9.486 1.00 15.00 H new ATOM 0 HA THR A 34 -4.046 2.417 11.370 1.00 15.00 H new ATOM 0 HB THR A 34 -2.177 3.974 11.577 1.00 15.00 H new ATOM 0 HG1 THR A 34 -4.492 4.842 10.155 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.361 5.286 9.645 1.00 15.00 H new ATOM 0 HG22 THR A 34 -1.034 3.547 9.459 1.00 15.00 H new ATOM 0 HG23 THR A 34 -2.374 4.301 8.563 1.00 15.00 H new ATOM 380 N LYS A 35 -4.419 1.457 8.582 1.00 15.00 N ATOM 381 CA LYS A 35 -5.238 1.304 7.384 1.00 15.00 C ATOM 382 C LYS A 35 -5.001 2.425 6.379 1.00 15.00 C ATOM 383 O LYS A 35 -5.847 3.301 6.185 1.00 15.00 O ATOM 384 CB LYS A 35 -6.712 1.222 7.762 1.00 15.00 C ATOM 385 CG LYS A 35 -7.019 0.054 8.677 1.00 15.00 C ATOM 386 CD LYS A 35 -8.459 0.074 9.135 1.00 15.00 C ATOM 387 CE LYS A 35 -8.801 -1.168 9.940 1.00 15.00 C ATOM 388 NZ LYS A 35 -7.922 -1.343 11.127 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.906 0.615 8.844 1.00 15.00 H new ATOM 0 HA LYS A 35 -4.942 0.374 6.900 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.009 2.149 8.252 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.311 1.135 6.855 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.815 -0.881 8.156 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -6.360 0.087 9.544 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -8.638 0.963 9.740 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -9.117 0.141 8.269 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -9.839 -1.109 10.267 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -8.718 -2.046 9.299 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -8.176 -2.222 11.621 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -6.930 -1.393 10.820 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -8.045 -0.536 11.772 1.00 15.00 H new ATOM 402 N THR A 36 -3.835 2.403 5.765 1.00 15.00 N ATOM 403 CA THR A 36 -3.480 3.391 4.757 1.00 15.00 C ATOM 404 C THR A 36 -2.903 2.706 3.525 1.00 15.00 C ATOM 405 O THR A 36 -2.305 1.638 3.630 1.00 15.00 O ATOM 406 CB THR A 36 -2.470 4.423 5.298 1.00 15.00 C ATOM 407 OG1 THR A 36 -1.378 3.762 5.948 1.00 15.00 O ATOM 408 CG2 THR A 36 -3.136 5.389 6.264 1.00 15.00 C ATOM 0 H THR A 36 -3.111 1.708 5.946 1.00 15.00 H new ATOM 0 HA THR A 36 -4.393 3.922 4.486 1.00 15.00 H new ATOM 0 HB THR A 36 -2.090 4.992 4.449 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.745 4.430 6.285 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.399 6.105 6.629 1.00 15.00 H new ATOM 0 HG22 THR A 36 -3.937 5.922 5.751 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.550 4.834 7.106 1.00 15.00 H new ATOM 416 N THR A 37 -3.094 3.306 2.362 1.00 15.00 N ATOM 417 CA THR A 37 -2.621 2.712 1.124 1.00 15.00 C ATOM 418 C THR A 37 -1.990 3.769 0.220 1.00 15.00 C ATOM 419 O THR A 37 -2.355 4.948 0.269 1.00 15.00 O ATOM 420 CB THR A 37 -3.764 1.987 0.375 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.256 1.331 -0.792 1.00 15.00 O ATOM 422 CG2 THR A 37 -4.867 2.959 -0.025 1.00 15.00 C ATOM 0 H THR A 37 -3.571 4.200 2.250 1.00 15.00 H new ATOM 0 HA THR A 37 -1.862 1.975 1.385 1.00 15.00 H new ATOM 0 HB THR A 37 -4.187 1.246 1.053 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.372 0.956 -0.598 1.00 15.00 H new ATOM 0 HG21 THR A 37 -5.655 2.419 -0.549 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.280 3.428 0.868 1.00 15.00 H new ATOM 0 HG23 THR A 37 -4.455 3.727 -0.680 1.00 15.00 H new ATOM 430 N THR A 38 -1.024 3.346 -0.578 1.00 15.00 N ATOM 431 CA THR A 38 -0.340 4.232 -1.501 1.00 15.00 C ATOM 432 C THR A 38 0.124 3.449 -2.723 1.00 15.00 C ATOM 433 O THR A 38 0.452 2.265 -2.622 1.00 15.00 O ATOM 434 CB THR A 38 0.860 4.934 -0.819 1.00 15.00 C ATOM 435 OG1 THR A 38 1.543 5.791 -1.743 1.00 15.00 O ATOM 436 CG2 THR A 38 1.836 3.919 -0.251 1.00 15.00 C ATOM 0 H THR A 38 -0.694 2.381 -0.603 1.00 15.00 H new ATOM 0 HA THR A 38 -1.040 5.005 -1.817 1.00 15.00 H new ATOM 0 HB THR A 38 0.464 5.536 -0.001 1.00 15.00 H new ATOM 0 HG1 THR A 38 2.405 5.392 -1.983 1.00 15.00 H new ATOM 0 HG21 THR A 38 2.669 4.440 0.222 1.00 15.00 H new ATOM 0 HG22 THR A 38 1.328 3.300 0.489 1.00 15.00 H new ATOM 0 HG23 THR A 38 2.213 3.287 -1.055 1.00 15.00 H new ATOM 444 N TRP A 39 0.121 4.093 -3.881 1.00 15.00 N ATOM 445 CA TRP A 39 0.570 3.447 -5.098 1.00 15.00 C ATOM 446 C TRP A 39 2.065 3.628 -5.258 1.00 15.00 C ATOM 447 O TRP A 39 2.754 2.748 -5.763 1.00 15.00 O ATOM 448 CB TRP A 39 -0.172 3.994 -6.319 1.00 15.00 C ATOM 449 CG TRP A 39 -1.625 3.645 -6.314 1.00 15.00 C ATOM 450 CD1 TRP A 39 -2.636 4.363 -5.743 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.230 2.486 -6.896 1.00 15.00 C ATOM 452 NE1 TRP A 39 -3.833 3.720 -5.931 1.00 15.00 N ATOM 453 CE2 TRP A 39 -3.612 2.566 -6.637 1.00 15.00 C ATOM 454 CE3 TRP A 39 -1.743 1.383 -7.612 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -4.510 1.591 -7.065 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -2.641 0.420 -8.036 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.009 0.529 -7.761 1.00 15.00 C ATOM 0 H TRP A 39 -0.187 5.058 -4.000 1.00 15.00 H new ATOM 0 HA TRP A 39 0.348 2.382 -5.024 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.063 5.078 -6.350 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.289 3.601 -7.225 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -2.512 5.300 -5.220 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -4.740 4.047 -5.599 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -0.689 1.287 -7.828 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -5.566 1.672 -6.854 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -2.279 -0.433 -8.590 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -4.681 -0.242 -8.106 1.00 15.00 H new ATOM 468 N GLU A 40 2.555 4.788 -4.858 1.00 15.00 N ATOM 469 CA GLU A 40 3.985 5.035 -4.828 1.00 15.00 C ATOM 470 C GLU A 40 4.552 4.460 -3.541 1.00 15.00 C ATOM 471 O GLU A 40 4.001 4.704 -2.466 1.00 15.00 O ATOM 472 CB GLU A 40 4.282 6.535 -4.914 1.00 15.00 C ATOM 473 CG GLU A 40 3.865 7.174 -6.230 1.00 15.00 C ATOM 474 CD GLU A 40 4.539 6.536 -7.430 1.00 15.00 C ATOM 475 OE1 GLU A 40 5.782 6.462 -7.457 1.00 15.00 O ATOM 476 OE2 GLU A 40 3.824 6.108 -8.361 1.00 15.00 O1- ATOM 0 H GLU A 40 1.983 5.574 -4.549 1.00 15.00 H new ATOM 0 HA GLU A 40 4.452 4.554 -5.688 1.00 15.00 H new ATOM 0 HB2 GLU A 40 3.770 7.044 -4.097 1.00 15.00 H new ATOM 0 HB3 GLU A 40 5.351 6.692 -4.768 1.00 15.00 H new ATOM 0 HG2 GLU A 40 2.784 7.095 -6.341 1.00 15.00 H new ATOM 0 HG3 GLU A 40 4.106 8.237 -6.206 1.00 15.00 H new ATOM 483 N ASP A 41 5.635 3.697 -3.655 1.00 15.00 N ATOM 484 CA ASP A 41 6.240 3.028 -2.503 1.00 15.00 C ATOM 485 C ASP A 41 6.511 4.027 -1.383 1.00 15.00 C ATOM 486 O ASP A 41 7.225 5.008 -1.580 1.00 15.00 O ATOM 487 CB ASP A 41 7.545 2.343 -2.911 1.00 15.00 C ATOM 488 CG ASP A 41 8.105 1.440 -1.824 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.286 1.910 -0.685 1.00 15.00 O ATOM 490 OD2 ASP A 41 8.397 0.263 -2.122 1.00 15.00 O1- ATOM 0 H ASP A 41 6.116 3.525 -4.538 1.00 15.00 H new ATOM 0 HA ASP A 41 5.540 2.275 -2.141 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.374 1.755 -3.812 1.00 15.00 H new ATOM 0 HB3 ASP A 41 8.285 3.103 -3.162 1.00 15.00 H new ATOM 495 N PRO A 42 5.950 3.773 -0.191 1.00 15.00 N ATOM 496 CA PRO A 42 6.070 4.662 0.972 1.00 15.00 C ATOM 497 C PRO A 42 7.510 4.944 1.399 1.00 15.00 C ATOM 498 O PRO A 42 7.744 5.778 2.268 1.00 15.00 O ATOM 499 CB PRO A 42 5.319 3.930 2.086 1.00 15.00 C ATOM 500 CG PRO A 42 5.183 2.528 1.612 1.00 15.00 C ATOM 501 CD PRO A 42 5.131 2.592 0.117 1.00 15.00 C ATOM 0 HA PRO A 42 5.665 5.646 0.736 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.868 3.976 3.026 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.343 4.381 2.265 1.00 15.00 H new ATOM 0 HG2 PRO A 42 6.025 1.921 1.946 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.280 2.068 2.013 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.536 1.689 -0.340 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.110 2.703 -0.247 1.00 15.00 H new ATOM 618 N PRO B 114 -7.575 5.133 -5.812 1.00 15.00 N ATOM 619 CA PRO B 114 -7.241 4.756 -4.432 1.00 15.00 C ATOM 620 C PRO B 114 -8.294 3.835 -3.816 1.00 15.00 C ATOM 621 O PRO B 114 -9.468 4.199 -3.709 1.00 15.00 O ATOM 622 CB PRO B 114 -7.197 6.095 -3.678 1.00 15.00 C ATOM 623 CG PRO B 114 -7.153 7.144 -4.736 1.00 15.00 C ATOM 624 CD PRO B 114 -7.882 6.568 -5.913 1.00 15.00 C ATOM 0 HA PRO B 114 -6.304 4.202 -4.384 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -8.073 6.216 -3.041 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.322 6.153 -3.031 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -7.627 8.064 -4.394 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -6.124 7.393 -4.997 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.954 6.758 -5.858 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.531 6.992 -6.854 1.00 15.00 H new ATOM 632 N PRO B 115 -7.886 2.625 -3.414 1.00 15.00 N ATOM 633 CA PRO B 115 -8.785 1.648 -2.800 1.00 15.00 C ATOM 634 C PRO B 115 -9.048 1.951 -1.324 1.00 15.00 C ATOM 635 O PRO B 115 -8.158 2.406 -0.602 1.00 15.00 O ATOM 636 CB PRO B 115 -8.012 0.336 -2.950 1.00 15.00 C ATOM 637 CG PRO B 115 -6.577 0.737 -2.927 1.00 15.00 C ATOM 638 CD PRO B 115 -6.510 2.108 -3.543 1.00 15.00 C ATOM 0 HA PRO B 115 -9.771 1.639 -3.265 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.243 -0.355 -2.139 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -8.267 -0.169 -3.881 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.194 0.750 -1.907 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -5.967 0.029 -3.488 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -5.794 2.745 -3.023 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.197 2.062 -4.586 1.00 15.00 H new ATOM 646 N GLU B 116 -10.274 1.695 -0.884 1.00 15.00 N ATOM 647 CA GLU B 116 -10.631 1.864 0.518 1.00 15.00 C ATOM 648 C GLU B 116 -9.940 0.786 1.336 1.00 15.00 C ATOM 649 O GLU B 116 -9.971 -0.392 0.974 1.00 15.00 O ATOM 650 CB GLU B 116 -12.145 1.759 0.739 1.00 15.00 C ATOM 651 CG GLU B 116 -12.997 2.171 -0.452 1.00 15.00 C ATOM 652 CD GLU B 116 -13.101 1.082 -1.503 1.00 15.00 C ATOM 653 OE1 GLU B 116 -13.915 0.150 -1.322 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -12.360 1.147 -2.507 1.00 15.00 O ATOM 0 H GLU B 116 -11.037 1.370 -1.478 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.311 2.858 0.830 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.388 0.730 1.002 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -12.417 2.379 1.593 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -13.997 2.432 -0.105 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -12.572 3.067 -0.904 1.00 15.00 H new ATOM 661 N TYR B 117 -9.339 1.174 2.442 1.00 15.00 N ATOM 662 CA TYR B 117 -8.571 0.233 3.235 1.00 15.00 C ATOM 663 C TYR B 117 -9.366 -0.263 4.430 1.00 15.00 C ATOM 664 O TYR B 117 -9.822 0.523 5.259 1.00 15.00 O ATOM 665 CB TYR B 117 -7.265 0.859 3.727 1.00 15.00 C ATOM 666 CG TYR B 117 -6.244 -0.176 4.154 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.567 -1.174 5.066 1.00 15.00 C ATOM 668 CD2 TYR B 117 -4.968 -0.170 3.626 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.656 -2.137 5.429 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.046 -1.125 3.994 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.396 -2.109 4.891 1.00 15.00 C ATOM 672 OH TYR B 117 -3.489 -3.078 5.233 1.00 15.00 O ATOM 0 H TYR B 117 -9.366 2.125 2.811 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.341 -0.612 2.586 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -6.841 1.476 2.934 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.478 1.521 4.566 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.556 -1.193 5.499 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -4.689 0.594 2.915 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -5.931 -2.909 6.132 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.049 -1.102 3.579 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.802 -3.948 4.909 1.00 15.00 H new ATOM 682 N MET B 118 -9.508 -1.577 4.509 1.00 15.00 N ATOM 683 CA MET B 118 -10.039 -2.235 5.689 1.00 15.00 C ATOM 684 C MET B 118 -9.868 -3.746 5.555 1.00 15.00 C ATOM 685 O MET B 118 -10.614 -4.406 4.833 1.00 15.00 O ATOM 686 CB MET B 118 -11.520 -1.881 5.902 1.00 15.00 C ATOM 687 CG MET B 118 -12.219 -2.727 6.958 1.00 15.00 C ATOM 688 SD MET B 118 -11.459 -2.592 8.588 1.00 15.00 S ATOM 689 CE MET B 118 -12.470 -3.738 9.517 1.00 15.00 C ATOM 0 H MET B 118 -9.258 -2.217 3.755 1.00 15.00 H new ATOM 0 HA MET B 118 -9.484 -1.885 6.560 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.594 -0.831 6.186 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.048 -1.993 4.955 1.00 15.00 H new ATOM 0 HG2 MET B 118 -13.264 -2.424 7.025 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.209 -3.771 6.644 1.00 15.00 H new ATOM 0 HE1 MET B 118 -12.127 -3.770 10.551 1.00 15.00 H new ATOM 0 HE2 MET B 118 -13.509 -3.411 9.489 1.00 15.00 H new ATOM 0 HE3 MET B 118 -12.391 -4.732 9.077 1.00 15.00 H new ATOM 699 N GLU B 119 -8.836 -4.272 6.197 1.00 15.00 N ATOM 700 CA GLU B 119 -8.613 -5.709 6.244 1.00 15.00 C ATOM 701 C GLU B 119 -8.795 -6.197 7.674 1.00 15.00 C ATOM 702 O GLU B 119 -9.590 -7.098 7.948 1.00 15.00 O ATOM 703 CB GLU B 119 -7.207 -6.057 5.740 1.00 15.00 C ATOM 704 CG GLU B 119 -6.964 -5.684 4.284 1.00 15.00 C ATOM 705 CD GLU B 119 -5.547 -5.978 3.831 1.00 15.00 C ATOM 706 OE1 GLU B 119 -4.651 -5.162 4.119 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -5.324 -7.028 3.188 1.00 15.00 O ATOM 0 H GLU B 119 -8.136 -3.722 6.695 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.336 -6.203 5.595 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.472 -5.547 6.363 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -7.042 -7.127 5.863 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.664 -6.231 3.652 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.172 -4.623 4.146 1.00 15.00 H new ATOM 714 N ALA B 120 -8.050 -5.581 8.577 1.00 15.00 N ATOM 715 CA ALA B 120 -8.159 -5.849 9.998 1.00 15.00 C ATOM 716 C ALA B 120 -7.704 -4.623 10.771 1.00 15.00 C ATOM 717 O ALA B 120 -8.553 -3.972 11.416 1.00 15.00 O ATOM 718 CB ALA B 120 -7.329 -7.066 10.384 1.00 15.00 C ATOM 719 OXT ALA B 120 -6.509 -4.279 10.677 1.00 15.00 O ATOM 0 H ALA B 120 -7.350 -4.878 8.342 1.00 15.00 H new ATOM 0 HA ALA B 120 -9.198 -6.067 10.244 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -7.426 -7.248 11.454 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -7.684 -7.938 9.834 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -6.282 -6.885 10.140 1.00 15.00 H new