USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 474 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 8 GLN : amide:sc= -1.6 K(o=-1.6,f=-0.19) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -128:sc= 0.233 (180deg=-0.608) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -139:sc= 0.32 (180deg=0.0314) USER MOD Single : A 23 GLN : amide:sc= -1.21 K(o=-1.2,f=-0.4) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.266 USER MOD Single : A 35 TYR OH : rot -90:sc= -1.04 USER MOD Single : A 36 GLN : amide:sc= -1.68 K(o=-1.7,f=-2.7!) USER MOD Single : A 37 GLN : amide:sc= -0.558 K(o=-0.56,f=-0.036) USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= -0.15 (180deg=-0.251) USER MOD Single : A 47 LYS NZ :NH3+ -150:sc= -0.491 (180deg=-0.827) USER MOD Single : A 48 GLN : amide:sc= -0.387 X(o=-0.39,f=-0.0058) USER MOD Single : A 49 MET CE :methyl -120:sc= -7.42! (180deg=-8.68!) USER MOD Single : A 50 TYR OH : rot 60:sc= 0.485 USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0314) USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc=-0.00277 X(o=-0.0028,f=-0.019) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc=-0.00218 X(o=-0.0022,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -13.951 -5.641 3.801 1.00 0.00 N ATOM 54 CA LEU A 4 -12.798 -5.209 4.580 1.00 0.00 C ATOM 55 C LEU A 4 -12.526 -6.173 5.727 1.00 0.00 C ATOM 56 O LEU A 4 -13.204 -6.139 6.754 1.00 0.00 O ATOM 57 CB LEU A 4 -13.019 -3.799 5.132 1.00 0.00 C ATOM 58 CG LEU A 4 -11.849 -3.231 5.941 1.00 0.00 C ATOM 59 CD1 LEU A 4 -11.729 -1.731 5.725 1.00 0.00 C ATOM 60 CD2 LEU A 4 -12.015 -3.549 7.422 1.00 0.00 C ATOM 0 HA LEU A 4 -11.932 -5.200 3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.226 -3.127 4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.908 -3.807 5.763 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.930 -3.702 5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.892 -1.345 6.308 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.559 -1.528 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.650 -1.243 6.045 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.174 -3.137 7.979 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.943 -3.108 7.787 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.048 -4.630 7.561 1.00 0.00 H new ATOM 72 N ASP A 5 -11.528 -7.030 5.550 1.00 0.00 N ATOM 73 CA ASP A 5 -11.166 -7.999 6.577 1.00 0.00 C ATOM 74 C ASP A 5 -10.762 -7.283 7.863 1.00 0.00 C ATOM 75 O ASP A 5 -10.244 -6.167 7.822 1.00 0.00 O ATOM 76 CB ASP A 5 -10.019 -8.890 6.093 1.00 0.00 C ATOM 77 CG ASP A 5 -10.245 -9.409 4.686 1.00 0.00 C ATOM 78 OD1 ASP A 5 -11.416 -9.647 4.321 1.00 0.00 O ATOM 79 OD2 ASP A 5 -9.251 -9.577 3.949 1.00 0.00 O ATOM 0 H ASP A 5 -10.956 -7.074 4.707 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.035 -8.625 6.779 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.087 -8.326 6.124 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.905 -9.733 6.774 1.00 0.00 H new ATOM 84 N PRO A 6 -10.996 -7.910 9.027 1.00 0.00 N ATOM 85 CA PRO A 6 -10.655 -7.317 10.324 1.00 0.00 C ATOM 86 C PRO A 6 -9.150 -7.282 10.576 1.00 0.00 C ATOM 87 O PRO A 6 -8.669 -7.796 11.586 1.00 0.00 O ATOM 88 CB PRO A 6 -11.346 -8.242 11.326 1.00 0.00 C ATOM 89 CG PRO A 6 -11.432 -9.556 10.631 1.00 0.00 C ATOM 90 CD PRO A 6 -11.615 -9.242 9.171 1.00 0.00 C ATOM 0 HA PRO A 6 -10.973 -6.277 10.391 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -10.775 -8.320 12.251 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -12.335 -7.869 11.592 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.528 -10.143 10.793 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -12.267 -10.145 11.011 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.127 -9.982 8.537 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -12.669 -9.228 8.892 1.00 0.00 H new ATOM 98 N VAL A 7 -8.412 -6.664 9.656 1.00 0.00 N ATOM 99 CA VAL A 7 -6.963 -6.552 9.779 1.00 0.00 C ATOM 100 C VAL A 7 -6.355 -5.910 8.536 1.00 0.00 C ATOM 101 O VAL A 7 -5.521 -5.011 8.637 1.00 0.00 O ATOM 102 CB VAL A 7 -6.300 -7.927 10.012 1.00 0.00 C ATOM 103 CG1 VAL A 7 -6.603 -8.871 8.858 1.00 0.00 C ATOM 104 CG2 VAL A 7 -4.798 -7.774 10.204 1.00 0.00 C ATOM 0 H VAL A 7 -8.797 -6.233 8.816 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.771 -5.919 10.646 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.717 -8.358 10.923 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.127 -9.834 9.041 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.681 -9.009 8.774 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.218 -8.447 7.930 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.350 -8.754 10.367 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.362 -7.319 9.315 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.605 -7.139 11.068 1.00 0.00 H new ATOM 114 N GLN A 8 -6.777 -6.375 7.363 1.00 0.00 N ATOM 115 CA GLN A 8 -6.271 -5.840 6.103 1.00 0.00 C ATOM 116 C GLN A 8 -6.420 -4.322 6.058 1.00 0.00 C ATOM 117 O GLN A 8 -5.649 -3.632 5.390 1.00 0.00 O ATOM 118 CB GLN A 8 -7.005 -6.475 4.919 1.00 0.00 C ATOM 119 CG GLN A 8 -8.473 -6.091 4.832 1.00 0.00 C ATOM 120 CD GLN A 8 -8.748 -5.089 3.728 1.00 0.00 C ATOM 121 OE1 GLN A 8 -8.727 -5.429 2.545 1.00 0.00 O ATOM 122 NE2 GLN A 8 -9.010 -3.845 4.111 1.00 0.00 N ATOM 0 H GLN A 8 -7.467 -7.119 7.259 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.211 -6.085 6.034 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.507 -6.182 3.995 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.926 -7.560 4.994 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.070 -6.987 4.662 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.792 -5.672 5.786 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.017 -3.608 5.103 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.204 -3.127 3.413 1.00 0.00 H new ATOM 131 N LYS A 9 -7.413 -3.808 6.778 1.00 0.00 N ATOM 132 CA LYS A 9 -7.658 -2.372 6.824 1.00 0.00 C ATOM 133 C LYS A 9 -6.446 -1.641 7.390 1.00 0.00 C ATOM 134 O LYS A 9 -6.004 -0.632 6.842 1.00 0.00 O ATOM 135 CB LYS A 9 -8.895 -2.070 7.672 1.00 0.00 C ATOM 136 CG LYS A 9 -8.730 -2.434 9.140 1.00 0.00 C ATOM 137 CD LYS A 9 -10.024 -2.238 9.912 1.00 0.00 C ATOM 138 CE LYS A 9 -10.499 -0.795 9.849 1.00 0.00 C ATOM 139 NZ LYS A 9 -11.788 -0.602 10.569 1.00 0.00 N ATOM 0 H LYS A 9 -8.060 -4.365 7.337 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.834 -2.021 5.807 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.129 -1.008 7.594 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.747 -2.615 7.265 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.409 -3.472 9.224 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.945 -1.820 9.582 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.794 -2.893 9.505 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.876 -2.528 10.952 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.740 -0.144 10.283 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.617 -0.497 8.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.077 0.395 10.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.519 -1.204 10.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.669 -0.862 11.569 1.00 0.00 H new ATOM 153 N LEU A 10 -5.911 -2.163 8.490 1.00 0.00 N ATOM 154 CA LEU A 10 -4.745 -1.565 9.130 1.00 0.00 C ATOM 155 C LEU A 10 -3.583 -1.466 8.145 1.00 0.00 C ATOM 156 O LEU A 10 -2.760 -0.553 8.223 1.00 0.00 O ATOM 157 CB LEU A 10 -4.332 -2.388 10.357 1.00 0.00 C ATOM 158 CG LEU A 10 -3.495 -3.637 10.060 1.00 0.00 C ATOM 159 CD1 LEU A 10 -2.018 -3.355 10.281 1.00 0.00 C ATOM 160 CD2 LEU A 10 -3.951 -4.804 10.923 1.00 0.00 C ATOM 0 H LEU A 10 -6.266 -2.998 8.956 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.009 -0.558 9.455 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.767 -1.745 11.031 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.233 -2.693 10.889 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.640 -3.906 9.014 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.440 -4.253 10.065 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.698 -2.550 9.619 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.855 -3.059 11.317 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.345 -5.682 10.698 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.837 -4.545 11.976 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.998 -5.023 10.715 1.00 0.00 H new ATOM 172 N PHE A 11 -3.529 -2.414 7.214 1.00 0.00 N ATOM 173 CA PHE A 11 -2.478 -2.442 6.205 1.00 0.00 C ATOM 174 C PHE A 11 -2.545 -1.208 5.321 1.00 0.00 C ATOM 175 O PHE A 11 -1.556 -0.496 5.158 1.00 0.00 O ATOM 176 CB PHE A 11 -2.600 -3.707 5.352 1.00 0.00 C ATOM 177 CG PHE A 11 -1.284 -4.233 4.856 1.00 0.00 C ATOM 178 CD1 PHE A 11 -0.282 -3.365 4.458 1.00 0.00 C ATOM 179 CD2 PHE A 11 -1.052 -5.597 4.788 1.00 0.00 C ATOM 180 CE1 PHE A 11 0.929 -3.847 4.001 1.00 0.00 C ATOM 181 CE2 PHE A 11 0.157 -6.086 4.331 1.00 0.00 C ATOM 182 CZ PHE A 11 1.150 -5.209 3.937 1.00 0.00 C ATOM 0 H PHE A 11 -4.204 -3.175 7.138 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.514 -2.448 6.714 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.093 -4.483 5.938 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.242 -3.497 4.497 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.449 -2.299 4.505 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.825 -6.286 5.096 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.703 -3.159 3.694 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.326 -7.152 4.282 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.096 -5.588 3.580 1.00 0.00 H new ATOM 192 N VAL A 12 -3.719 -0.950 4.756 1.00 0.00 N ATOM 193 CA VAL A 12 -3.906 0.211 3.898 1.00 0.00 C ATOM 194 C VAL A 12 -3.467 1.484 4.616 1.00 0.00 C ATOM 195 O VAL A 12 -3.101 2.473 3.981 1.00 0.00 O ATOM 196 CB VAL A 12 -5.374 0.354 3.456 1.00 0.00 C ATOM 197 CG1 VAL A 12 -5.538 1.526 2.499 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.865 -0.937 2.817 1.00 0.00 C ATOM 0 H VAL A 12 -4.551 -1.527 4.877 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.290 0.062 3.011 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.981 0.552 4.340 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.583 1.608 2.200 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.229 2.446 2.995 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.920 1.364 1.616 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.904 -0.819 2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.253 -1.167 1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.790 -1.751 3.538 1.00 0.00 H new ATOM 208 N ASP A 13 -3.497 1.445 5.946 1.00 0.00 N ATOM 209 CA ASP A 13 -3.093 2.588 6.751 1.00 0.00 C ATOM 210 C ASP A 13 -1.604 2.525 7.086 1.00 0.00 C ATOM 211 O ASP A 13 -1.109 3.316 7.887 1.00 0.00 O ATOM 212 CB ASP A 13 -3.918 2.650 8.038 1.00 0.00 C ATOM 213 CG ASP A 13 -5.223 3.399 7.852 1.00 0.00 C ATOM 214 OD1 ASP A 13 -5.958 3.081 6.895 1.00 0.00 O ATOM 215 OD2 ASP A 13 -5.509 4.303 8.665 1.00 0.00 O ATOM 0 H ASP A 13 -3.797 0.633 6.486 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.274 3.491 6.168 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.129 1.637 8.380 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.332 3.135 8.819 1.00 0.00 H new ATOM 220 N LYS A 14 -0.887 1.597 6.453 1.00 0.00 N ATOM 221 CA LYS A 14 0.542 1.461 6.672 1.00 0.00 C ATOM 222 C LYS A 14 1.263 1.849 5.404 1.00 0.00 C ATOM 223 O LYS A 14 2.272 2.553 5.437 1.00 0.00 O ATOM 224 CB LYS A 14 0.900 0.032 7.083 1.00 0.00 C ATOM 225 CG LYS A 14 0.456 -0.324 8.493 1.00 0.00 C ATOM 226 CD LYS A 14 1.644 -0.531 9.420 1.00 0.00 C ATOM 227 CE LYS A 14 2.480 0.732 9.544 1.00 0.00 C ATOM 228 NZ LYS A 14 2.137 1.506 10.768 1.00 0.00 N ATOM 0 H LYS A 14 -1.277 0.931 5.786 1.00 0.00 H new ATOM 0 HA LYS A 14 0.849 2.118 7.485 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.443 -0.665 6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.979 -0.100 7.007 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.179 0.470 8.886 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.148 -1.231 8.467 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.290 -0.832 10.406 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.264 -1.344 9.042 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.537 0.467 9.566 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.326 1.357 8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.937 2.493 10.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.298 1.089 11.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.937 1.477 11.432 1.00 0.00 H new ATOM 242 N ILE A 15 0.708 1.428 4.275 1.00 0.00 N ATOM 243 CA ILE A 15 1.286 1.787 2.997 1.00 0.00 C ATOM 244 C ILE A 15 0.990 3.257 2.708 1.00 0.00 C ATOM 245 O ILE A 15 1.603 3.878 1.847 1.00 0.00 O ATOM 246 CB ILE A 15 0.795 0.911 1.819 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.610 0.337 2.075 1.00 0.00 C ATOM 248 CG2 ILE A 15 1.804 -0.199 1.537 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.616 -1.115 2.503 1.00 0.00 C ATOM 0 H ILE A 15 -0.129 0.847 4.222 1.00 0.00 H new ATOM 0 HA ILE A 15 2.359 1.612 3.077 1.00 0.00 H new ATOM 0 HB ILE A 15 0.717 1.546 0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.100 0.934 2.845 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.204 0.439 1.167 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.450 -0.810 0.707 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.767 0.242 1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.917 -0.822 2.424 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.643 -1.443 2.663 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.157 -1.725 1.725 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.052 -1.224 3.429 1.00 0.00 H new ATOM 261 N ARG A 16 0.078 3.838 3.465 1.00 0.00 N ATOM 262 CA ARG A 16 -0.215 5.244 3.299 1.00 0.00 C ATOM 263 C ARG A 16 0.618 6.030 4.298 1.00 0.00 C ATOM 264 O ARG A 16 0.424 7.232 4.481 1.00 0.00 O ATOM 265 CB ARG A 16 -1.707 5.525 3.496 1.00 0.00 C ATOM 266 CG ARG A 16 -2.161 6.847 2.901 1.00 0.00 C ATOM 267 CD ARG A 16 -3.308 7.451 3.694 1.00 0.00 C ATOM 268 NE ARG A 16 -2.873 7.938 5.001 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.702 8.406 5.931 1.00 0.00 C ATOM 270 NH1 ARG A 16 -5.009 8.450 5.703 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.223 8.830 7.093 1.00 0.00 N ATOM 0 H ARG A 16 -0.463 3.365 4.189 1.00 0.00 H new ATOM 0 HA ARG A 16 0.037 5.550 2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.283 4.717 3.046 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.931 5.520 4.563 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.324 7.545 2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.473 6.694 1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.746 8.273 3.128 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.090 6.703 3.828 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.875 7.918 5.213 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.382 8.124 4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.640 8.810 6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.220 8.797 7.273 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.858 9.189 7.806 1.00 0.00 H new ATOM 285 N GLU A 17 1.553 5.328 4.950 1.00 0.00 N ATOM 286 CA GLU A 17 2.422 5.941 5.932 1.00 0.00 C ATOM 287 C GLU A 17 3.891 5.897 5.496 1.00 0.00 C ATOM 288 O GLU A 17 4.763 6.424 6.185 1.00 0.00 O ATOM 289 CB GLU A 17 2.227 5.251 7.287 1.00 0.00 C ATOM 290 CG GLU A 17 3.500 4.679 7.895 1.00 0.00 C ATOM 291 CD GLU A 17 3.238 3.888 9.163 1.00 0.00 C ATOM 292 OE1 GLU A 17 2.192 4.124 9.802 1.00 0.00 O ATOM 293 OE2 GLU A 17 4.078 3.034 9.514 1.00 0.00 O ATOM 0 H GLU A 17 1.719 4.332 4.806 1.00 0.00 H new ATOM 0 HA GLU A 17 2.153 6.993 6.024 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.796 5.967 7.986 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.502 4.445 7.169 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.989 4.035 7.164 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.190 5.493 8.115 1.00 0.00 H new ATOM 300 N TYR A 18 4.155 5.293 4.343 1.00 0.00 N ATOM 301 CA TYR A 18 5.514 5.218 3.822 1.00 0.00 C ATOM 302 C TYR A 18 5.619 6.038 2.537 1.00 0.00 C ATOM 303 O TYR A 18 6.664 6.625 2.253 1.00 0.00 O ATOM 304 CB TYR A 18 5.931 3.760 3.594 1.00 0.00 C ATOM 305 CG TYR A 18 5.381 3.184 2.332 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.031 3.010 2.219 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.189 2.831 1.262 1.00 0.00 C ATOM 308 CE1 TYR A 18 3.470 2.498 1.089 1.00 0.00 C ATOM 309 CE2 TYR A 18 5.638 2.312 0.107 1.00 0.00 C ATOM 310 CZ TYR A 18 4.271 2.145 0.024 1.00 0.00 C ATOM 311 OH TYR A 18 3.708 1.628 -1.120 1.00 0.00 O ATOM 0 H TYR A 18 3.450 4.850 3.754 1.00 0.00 H new ATOM 0 HA TYR A 18 6.201 5.639 4.556 1.00 0.00 H new ATOM 0 HB2 TYR A 18 7.019 3.699 3.570 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.596 3.157 4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.393 3.285 3.046 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.259 2.963 1.332 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.400 2.369 1.027 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.272 2.039 -0.724 1.00 0.00 H new ATOM 0 HH TYR A 18 4.413 1.434 -1.773 1.00 0.00 H new ATOM 321 N ARG A 19 4.517 6.120 1.784 1.00 0.00 N ATOM 322 CA ARG A 19 4.497 6.927 0.567 1.00 0.00 C ATOM 323 C ARG A 19 4.302 8.379 0.957 1.00 0.00 C ATOM 324 O ARG A 19 4.768 9.298 0.283 1.00 0.00 O ATOM 325 CB ARG A 19 3.368 6.496 -0.372 1.00 0.00 C ATOM 326 CG ARG A 19 3.197 4.997 -0.471 1.00 0.00 C ATOM 327 CD ARG A 19 1.962 4.628 -1.277 1.00 0.00 C ATOM 328 NE ARG A 19 0.728 4.968 -0.572 1.00 0.00 N ATOM 329 CZ ARG A 19 -0.490 4.712 -1.046 1.00 0.00 C ATOM 330 NH1 ARG A 19 -0.640 4.115 -2.221 1.00 0.00 N ATOM 331 NH2 ARG A 19 -1.560 5.053 -0.341 1.00 0.00 N ATOM 0 H ARG A 19 3.640 5.643 1.994 1.00 0.00 H new ATOM 0 HA ARG A 19 5.441 6.790 0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.433 6.937 -0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.562 6.897 -1.367 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.080 4.559 -0.936 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.120 4.572 0.530 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.986 5.146 -2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.975 3.559 -1.491 1.00 0.00 H new ATOM 0 HE ARG A 19 0.804 5.428 0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.180 3.849 -2.767 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.575 3.921 -2.579 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.450 5.511 0.564 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.493 4.857 -0.703 1.00 0.00 H new ATOM 345 N THR A 20 3.610 8.561 2.075 1.00 0.00 N ATOM 346 CA THR A 20 3.330 9.878 2.618 1.00 0.00 C ATOM 347 C THR A 20 4.624 10.645 2.880 1.00 0.00 C ATOM 348 O THR A 20 4.716 11.840 2.602 1.00 0.00 O ATOM 349 CB THR A 20 2.547 9.708 3.918 1.00 0.00 C ATOM 350 OG1 THR A 20 2.748 10.809 4.790 1.00 0.00 O ATOM 351 CG2 THR A 20 2.933 8.450 4.656 1.00 0.00 C ATOM 0 H THR A 20 3.228 7.795 2.630 1.00 0.00 H new ATOM 0 HA THR A 20 2.745 10.450 1.898 1.00 0.00 H new ATOM 0 HB THR A 20 1.498 9.646 3.627 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.233 10.673 5.613 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.350 8.373 5.574 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.734 7.583 4.026 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.994 8.484 4.903 1.00 0.00 H new ATOM 359 N LYS A 21 5.621 9.947 3.419 1.00 0.00 N ATOM 360 CA LYS A 21 6.909 10.562 3.720 1.00 0.00 C ATOM 361 C LYS A 21 7.623 10.980 2.440 1.00 0.00 C ATOM 362 O LYS A 21 8.282 12.019 2.395 1.00 0.00 O ATOM 363 CB LYS A 21 7.786 9.593 4.515 1.00 0.00 C ATOM 364 CG LYS A 21 7.588 9.688 6.019 1.00 0.00 C ATOM 365 CD LYS A 21 6.418 8.835 6.482 1.00 0.00 C ATOM 366 CE LYS A 21 5.985 9.202 7.892 1.00 0.00 C ATOM 367 NZ LYS A 21 5.515 8.012 8.655 1.00 0.00 N ATOM 0 H LYS A 21 5.561 8.957 3.656 1.00 0.00 H new ATOM 0 HA LYS A 21 6.728 11.453 4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.572 8.574 4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.833 9.788 4.282 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.497 9.367 6.528 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.415 10.727 6.299 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.579 8.963 5.798 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.698 7.782 6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.819 9.665 8.419 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.186 9.942 7.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.673 8.266 9.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.276 7.247 7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.268 7.691 9.296 1.00 0.00 H new ATOM 381 N ARG A 22 7.487 10.163 1.401 1.00 0.00 N ATOM 382 CA ARG A 22 8.119 10.447 0.119 1.00 0.00 C ATOM 383 C ARG A 22 7.494 11.676 -0.537 1.00 0.00 C ATOM 384 O ARG A 22 8.137 12.357 -1.337 1.00 0.00 O ATOM 385 CB ARG A 22 7.996 9.240 -0.811 1.00 0.00 C ATOM 386 CG ARG A 22 8.518 7.948 -0.203 1.00 0.00 C ATOM 387 CD ARG A 22 7.937 6.729 -0.903 1.00 0.00 C ATOM 388 NE ARG A 22 8.832 6.212 -1.936 1.00 0.00 N ATOM 389 CZ ARG A 22 8.511 5.225 -2.769 1.00 0.00 C ATOM 390 NH1 ARG A 22 7.318 4.646 -2.694 1.00 0.00 N ATOM 391 NH2 ARG A 22 9.383 4.816 -3.679 1.00 0.00 N ATOM 0 H ARG A 22 6.945 9.299 1.422 1.00 0.00 H new ATOM 0 HA ARG A 22 9.174 10.652 0.300 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.949 9.107 -1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.541 9.445 -1.732 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.606 7.925 -0.273 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.266 7.915 0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.742 5.948 -0.168 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.979 6.991 -1.352 1.00 0.00 H new ATOM 0 HE ARG A 22 9.757 6.632 -2.024 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.643 4.957 -1.996 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.077 3.890 -3.335 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.300 5.258 -3.741 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.137 4.060 -4.317 1.00 0.00 H new ATOM 405 N GLN A 23 6.239 11.956 -0.194 1.00 0.00 N ATOM 406 CA GLN A 23 5.531 13.104 -0.752 1.00 0.00 C ATOM 407 C GLN A 23 6.324 14.391 -0.541 1.00 0.00 C ATOM 408 O GLN A 23 6.475 15.196 -1.460 1.00 0.00 O ATOM 409 CB GLN A 23 4.147 13.236 -0.115 1.00 0.00 C ATOM 410 CG GLN A 23 3.217 12.077 -0.435 1.00 0.00 C ATOM 411 CD GLN A 23 1.796 12.323 0.031 1.00 0.00 C ATOM 412 OE1 GLN A 23 0.868 12.391 -0.775 1.00 0.00 O ATOM 413 NE2 GLN A 23 1.618 12.459 1.340 1.00 0.00 N ATOM 0 H GLN A 23 5.692 11.404 0.467 1.00 0.00 H new ATOM 0 HA GLN A 23 5.417 12.940 -1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.260 13.313 0.966 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.687 14.164 -0.454 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.217 11.902 -1.511 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.598 11.170 0.035 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.416 12.395 1.972 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.684 12.627 1.713 1.00 0.00 H new ATOM 422 N THR A 24 6.827 14.579 0.675 1.00 0.00 N ATOM 423 CA THR A 24 7.604 15.767 1.004 1.00 0.00 C ATOM 424 C THR A 24 8.962 15.739 0.310 1.00 0.00 C ATOM 425 O THR A 24 9.518 16.782 -0.029 1.00 0.00 O ATOM 426 CB THR A 24 7.794 15.875 2.519 1.00 0.00 C ATOM 427 OG1 THR A 24 8.586 17.002 2.846 1.00 0.00 O ATOM 428 CG2 THR A 24 8.456 14.656 3.127 1.00 0.00 C ATOM 0 H THR A 24 6.710 13.924 1.448 1.00 0.00 H new ATOM 0 HA THR A 24 7.054 16.639 0.651 1.00 0.00 H new ATOM 0 HB THR A 24 6.789 15.966 2.931 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.695 17.054 3.819 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.561 14.797 4.203 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.843 13.775 2.935 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.441 14.517 2.682 1.00 0.00 H new ATOM 436 N SER A 25 9.489 14.536 0.101 1.00 0.00 N ATOM 437 CA SER A 25 10.782 14.372 -0.554 1.00 0.00 C ATOM 438 C SER A 25 10.695 14.753 -2.028 1.00 0.00 C ATOM 439 O SER A 25 9.707 15.338 -2.471 1.00 0.00 O ATOM 440 CB SER A 25 11.266 12.927 -0.415 1.00 0.00 C ATOM 441 OG SER A 25 12.635 12.813 -0.760 1.00 0.00 O ATOM 0 H SER A 25 9.041 13.662 0.375 1.00 0.00 H new ATOM 0 HA SER A 25 11.497 15.036 -0.068 1.00 0.00 H new ATOM 0 HB2 SER A 25 11.116 12.587 0.610 1.00 0.00 H new ATOM 0 HB3 SER A 25 10.671 12.277 -1.057 1.00 0.00 H new ATOM 0 HG SER A 25 12.921 11.881 -0.661 1.00 0.00 H new ATOM 447 N GLY A 26 11.736 14.417 -2.784 1.00 0.00 N ATOM 448 CA GLY A 26 11.756 14.733 -4.200 1.00 0.00 C ATOM 449 C GLY A 26 12.330 13.609 -5.039 1.00 0.00 C ATOM 450 O GLY A 26 13.500 13.645 -5.421 1.00 0.00 O ATOM 0 H GLY A 26 12.565 13.932 -2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.742 14.950 -4.535 1.00 0.00 H new ATOM 0 HA3 GLY A 26 12.344 15.637 -4.359 1.00 0.00 H new ATOM 454 N GLY A 27 11.506 12.605 -5.325 1.00 0.00 N ATOM 455 CA GLY A 27 11.958 11.480 -6.123 1.00 0.00 C ATOM 456 C GLY A 27 10.810 10.725 -6.768 1.00 0.00 C ATOM 457 O GLY A 27 10.329 11.118 -7.831 1.00 0.00 O ATOM 0 H GLY A 27 10.535 12.551 -5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 27 12.634 11.838 -6.899 1.00 0.00 H new ATOM 0 HA3 GLY A 27 12.528 10.798 -5.493 1.00 0.00 H new ATOM 461 N PRO A 28 10.346 9.626 -6.148 1.00 0.00 N ATOM 462 CA PRO A 28 9.243 8.820 -6.685 1.00 0.00 C ATOM 463 C PRO A 28 7.923 9.593 -6.726 1.00 0.00 C ATOM 464 O PRO A 28 7.592 10.200 -7.742 1.00 0.00 O ATOM 465 CB PRO A 28 9.160 7.633 -5.719 1.00 0.00 C ATOM 466 CG PRO A 28 9.783 8.124 -4.460 1.00 0.00 C ATOM 467 CD PRO A 28 10.861 9.081 -4.879 1.00 0.00 C ATOM 0 HA PRO A 28 9.419 8.522 -7.718 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.127 7.327 -5.556 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.691 6.766 -6.111 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.046 8.619 -3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.197 7.298 -3.882 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.016 9.864 -4.137 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.818 8.577 -5.015 1.00 0.00 H new ATOM 475 N VAL A 29 7.169 9.573 -5.626 1.00 0.00 N ATOM 476 CA VAL A 29 5.890 10.280 -5.566 1.00 0.00 C ATOM 477 C VAL A 29 6.041 11.728 -6.023 1.00 0.00 C ATOM 478 O VAL A 29 5.089 12.339 -6.508 1.00 0.00 O ATOM 479 CB VAL A 29 5.286 10.254 -4.150 1.00 0.00 C ATOM 480 CG1 VAL A 29 4.611 8.916 -3.882 1.00 0.00 C ATOM 481 CG2 VAL A 29 6.351 10.542 -3.103 1.00 0.00 C ATOM 0 H VAL A 29 7.420 9.078 -4.770 1.00 0.00 H new ATOM 0 HA VAL A 29 5.213 9.757 -6.241 1.00 0.00 H new ATOM 0 HB VAL A 29 4.530 11.037 -4.086 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.190 8.916 -2.877 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.814 8.758 -4.609 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.345 8.115 -3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.901 10.518 -2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.135 9.787 -3.164 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.781 11.527 -3.283 1.00 0.00 H new ATOM 491 N ASP A 30 7.248 12.268 -5.882 1.00 0.00 N ATOM 492 CA ASP A 30 7.525 13.637 -6.300 1.00 0.00 C ATOM 493 C ASP A 30 8.164 13.647 -7.687 1.00 0.00 C ATOM 494 O ASP A 30 8.881 14.582 -8.047 1.00 0.00 O ATOM 495 CB ASP A 30 8.443 14.328 -5.289 1.00 0.00 C ATOM 496 CG ASP A 30 7.705 15.339 -4.435 1.00 0.00 C ATOM 497 OD1 ASP A 30 6.590 15.022 -3.970 1.00 0.00 O ATOM 498 OD2 ASP A 30 8.242 16.448 -4.230 1.00 0.00 O ATOM 0 H ASP A 30 8.048 11.779 -5.482 1.00 0.00 H new ATOM 0 HA ASP A 30 6.583 14.184 -6.344 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.900 13.577 -4.645 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.253 14.828 -5.820 1.00 0.00 H new ATOM 503 N ALA A 31 7.899 12.596 -8.459 1.00 0.00 N ATOM 504 CA ALA A 31 8.442 12.465 -9.803 1.00 0.00 C ATOM 505 C ALA A 31 7.646 13.299 -10.803 1.00 0.00 C ATOM 506 O ALA A 31 8.164 13.704 -11.843 1.00 0.00 O ATOM 507 CB ALA A 31 8.455 11.000 -10.216 1.00 0.00 C ATOM 0 H ALA A 31 7.306 11.818 -8.171 1.00 0.00 H new ATOM 0 HA ALA A 31 9.465 12.841 -9.799 1.00 0.00 H new ATOM 0 HB1 ALA A 31 8.863 10.909 -11.223 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.074 10.432 -9.522 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.438 10.608 -10.200 1.00 0.00 H new ATOM 513 N GLY A 32 6.383 13.551 -10.477 1.00 0.00 N ATOM 514 CA GLY A 32 5.526 14.334 -11.347 1.00 0.00 C ATOM 515 C GLY A 32 4.073 14.255 -10.925 1.00 0.00 C ATOM 516 O GLY A 32 3.644 14.990 -10.035 1.00 0.00 O ATOM 0 H GLY A 32 5.936 13.225 -9.620 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.851 15.374 -11.337 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.627 13.978 -12.372 1.00 0.00 H new ATOM 520 N PRO A 33 3.285 13.355 -11.537 1.00 0.00 N ATOM 521 CA PRO A 33 1.874 13.184 -11.194 1.00 0.00 C ATOM 522 C PRO A 33 1.683 12.363 -9.934 1.00 0.00 C ATOM 523 O PRO A 33 0.554 12.121 -9.507 1.00 0.00 O ATOM 524 CB PRO A 33 1.316 12.449 -12.409 1.00 0.00 C ATOM 525 CG PRO A 33 2.460 11.638 -12.914 1.00 0.00 C ATOM 526 CD PRO A 33 3.710 12.424 -12.601 1.00 0.00 C ATOM 0 HA PRO A 33 1.379 14.132 -10.985 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.471 11.817 -12.136 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.960 13.148 -13.166 1.00 0.00 H new ATOM 0 HG2 PRO A 33 2.485 10.660 -12.433 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.369 11.463 -13.986 1.00 0.00 H new ATOM 0 HD2 PRO A 33 4.517 11.774 -12.264 1.00 0.00 H new ATOM 0 HD3 PRO A 33 4.076 12.959 -13.477 1.00 0.00 H new ATOM 534 N GLU A 34 2.790 11.921 -9.350 1.00 0.00 N ATOM 535 CA GLU A 34 2.754 11.109 -8.145 1.00 0.00 C ATOM 536 C GLU A 34 2.386 9.676 -8.490 1.00 0.00 C ATOM 537 O GLU A 34 2.680 8.757 -7.725 1.00 0.00 O ATOM 538 CB GLU A 34 1.766 11.681 -7.123 1.00 0.00 C ATOM 539 CG GLU A 34 1.853 13.193 -6.971 1.00 0.00 C ATOM 540 CD GLU A 34 0.492 13.862 -6.982 1.00 0.00 C ATOM 541 OE1 GLU A 34 -0.452 13.283 -7.558 1.00 0.00 O ATOM 542 OE2 GLU A 34 0.370 14.968 -6.411 1.00 0.00 O ATOM 0 H GLU A 34 3.730 12.114 -9.697 1.00 0.00 H new ATOM 0 HA GLU A 34 3.747 11.122 -7.697 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.752 11.412 -7.420 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.948 11.216 -6.154 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.363 13.431 -6.038 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.460 13.601 -7.779 1.00 0.00 H new ATOM 549 N TYR A 35 1.743 9.488 -9.653 1.00 0.00 N ATOM 550 CA TYR A 35 1.338 8.161 -10.116 1.00 0.00 C ATOM 551 C TYR A 35 0.768 7.337 -8.959 1.00 0.00 C ATOM 552 O TYR A 35 0.789 6.114 -8.983 1.00 0.00 O ATOM 553 CB TYR A 35 2.550 7.457 -10.711 1.00 0.00 C ATOM 554 CG TYR A 35 3.589 7.210 -9.665 1.00 0.00 C ATOM 555 CD1 TYR A 35 3.479 6.117 -8.830 1.00 0.00 C ATOM 556 CD2 TYR A 35 4.635 8.099 -9.464 1.00 0.00 C ATOM 557 CE1 TYR A 35 4.379 5.898 -7.825 1.00 0.00 C ATOM 558 CE2 TYR A 35 5.554 7.881 -8.460 1.00 0.00 C ATOM 559 CZ TYR A 35 5.423 6.779 -7.639 1.00 0.00 C ATOM 560 OH TYR A 35 6.332 6.563 -6.629 1.00 0.00 O ATOM 0 H TYR A 35 1.494 10.245 -10.289 1.00 0.00 H new ATOM 0 HA TYR A 35 0.560 8.265 -10.873 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.244 6.510 -11.156 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.972 8.064 -11.512 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.666 5.421 -8.973 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.730 8.968 -10.099 1.00 0.00 H new ATOM 0 HE1 TYR A 35 4.273 5.039 -7.179 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.373 8.570 -8.316 1.00 0.00 H new ATOM 0 HH TYR A 35 6.026 7.010 -5.812 1.00 0.00 H new ATOM 570 N GLN A 36 0.272 8.036 -7.943 1.00 0.00 N ATOM 571 CA GLN A 36 -0.299 7.405 -6.748 1.00 0.00 C ATOM 572 C GLN A 36 -1.155 6.196 -7.107 1.00 0.00 C ATOM 573 O GLN A 36 -1.314 5.273 -6.308 1.00 0.00 O ATOM 574 CB GLN A 36 -1.136 8.417 -5.957 1.00 0.00 C ATOM 575 CG GLN A 36 -0.531 9.812 -5.917 1.00 0.00 C ATOM 576 CD GLN A 36 -0.623 10.455 -4.549 1.00 0.00 C ATOM 577 OE1 GLN A 36 -1.125 9.855 -3.599 1.00 0.00 O ATOM 578 NE2 GLN A 36 -0.134 11.686 -4.445 1.00 0.00 N ATOM 0 H GLN A 36 0.252 9.056 -7.920 1.00 0.00 H new ATOM 0 HA GLN A 36 0.531 7.062 -6.131 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.132 8.475 -6.397 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -1.259 8.055 -4.936 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.515 9.758 -6.218 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.039 10.444 -6.645 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.273 12.144 -5.261 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.165 12.173 -3.549 1.00 0.00 H new ATOM 587 N GLN A 37 -1.690 6.203 -8.319 1.00 0.00 N ATOM 588 CA GLN A 37 -2.516 5.098 -8.793 1.00 0.00 C ATOM 589 C GLN A 37 -1.637 3.895 -9.101 1.00 0.00 C ATOM 590 O GLN A 37 -2.024 2.749 -8.877 1.00 0.00 O ATOM 591 CB GLN A 37 -3.305 5.511 -10.037 1.00 0.00 C ATOM 592 CG GLN A 37 -4.385 4.516 -10.429 1.00 0.00 C ATOM 593 CD GLN A 37 -5.614 4.611 -9.546 1.00 0.00 C ATOM 594 OE1 GLN A 37 -6.604 5.246 -9.908 1.00 0.00 O ATOM 595 NE2 GLN A 37 -5.554 3.980 -8.379 1.00 0.00 N ATOM 0 H GLN A 37 -1.568 6.959 -8.992 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.227 4.830 -8.011 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.765 6.483 -9.859 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -2.614 5.633 -10.871 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -4.673 4.688 -11.466 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -3.980 3.506 -10.374 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.712 3.465 -8.120 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.350 4.010 -7.742 1.00 0.00 H new ATOM 604 N ASP A 38 -0.438 4.178 -9.593 1.00 0.00 N ATOM 605 CA ASP A 38 0.530 3.144 -9.913 1.00 0.00 C ATOM 606 C ASP A 38 1.236 2.692 -8.639 1.00 0.00 C ATOM 607 O ASP A 38 1.657 1.542 -8.520 1.00 0.00 O ATOM 608 CB ASP A 38 1.546 3.676 -10.928 1.00 0.00 C ATOM 609 CG ASP A 38 1.393 3.032 -12.292 1.00 0.00 C ATOM 610 OD1 ASP A 38 0.837 1.917 -12.363 1.00 0.00 O ATOM 611 OD2 ASP A 38 1.831 3.644 -13.289 1.00 0.00 O ATOM 0 H ASP A 38 -0.113 5.127 -9.780 1.00 0.00 H new ATOM 0 HA ASP A 38 0.015 2.290 -10.353 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.428 4.755 -11.024 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.555 3.497 -10.556 1.00 0.00 H new ATOM 616 N LEU A 39 1.341 3.608 -7.680 1.00 0.00 N ATOM 617 CA LEU A 39 1.970 3.315 -6.400 1.00 0.00 C ATOM 618 C LEU A 39 1.041 2.456 -5.555 1.00 0.00 C ATOM 619 O LEU A 39 1.470 1.487 -4.930 1.00 0.00 O ATOM 620 CB LEU A 39 2.295 4.616 -5.661 1.00 0.00 C ATOM 621 CG LEU A 39 3.555 4.581 -4.793 1.00 0.00 C ATOM 622 CD1 LEU A 39 3.852 5.965 -4.234 1.00 0.00 C ATOM 623 CD2 LEU A 39 3.400 3.571 -3.666 1.00 0.00 C ATOM 0 H LEU A 39 0.996 4.564 -7.768 1.00 0.00 H new ATOM 0 HA LEU A 39 2.898 2.771 -6.578 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.402 5.414 -6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.446 4.877 -5.029 1.00 0.00 H new ATOM 0 HG LEU A 39 4.395 4.272 -5.415 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.751 5.924 -3.619 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.007 6.664 -5.056 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.012 6.300 -3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.306 3.560 -3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.550 3.849 -3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.233 2.579 -4.087 1.00 0.00 H new ATOM 635 N ASP A 40 -0.238 2.820 -5.552 1.00 0.00 N ATOM 636 CA ASP A 40 -1.246 2.087 -4.794 1.00 0.00 C ATOM 637 C ASP A 40 -1.328 0.634 -5.258 1.00 0.00 C ATOM 638 O ASP A 40 -1.729 -0.244 -4.496 1.00 0.00 O ATOM 639 CB ASP A 40 -2.612 2.757 -4.943 1.00 0.00 C ATOM 640 CG ASP A 40 -3.662 2.136 -4.043 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.978 0.944 -4.233 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.170 2.845 -3.147 1.00 0.00 O ATOM 0 H ASP A 40 -0.601 3.621 -6.068 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.954 2.099 -3.744 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.520 3.818 -4.711 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.938 2.684 -5.981 1.00 0.00 H new ATOM 647 N ARG A 41 -0.947 0.382 -6.508 1.00 0.00 N ATOM 648 CA ARG A 41 -0.985 -0.972 -7.049 1.00 0.00 C ATOM 649 C ARG A 41 0.012 -1.870 -6.322 1.00 0.00 C ATOM 650 O ARG A 41 -0.264 -3.043 -6.073 1.00 0.00 O ATOM 651 CB ARG A 41 -0.703 -0.956 -8.560 1.00 0.00 C ATOM 652 CG ARG A 41 0.769 -1.095 -8.925 1.00 0.00 C ATOM 653 CD ARG A 41 1.067 -0.477 -10.282 1.00 0.00 C ATOM 654 NE ARG A 41 0.975 -1.456 -11.362 1.00 0.00 N ATOM 655 CZ ARG A 41 1.544 -1.301 -12.555 1.00 0.00 C ATOM 656 NH1 ARG A 41 2.246 -0.207 -12.828 1.00 0.00 N ATOM 657 NH2 ARG A 41 1.412 -2.243 -13.480 1.00 0.00 N ATOM 0 H ARG A 41 -0.611 1.091 -7.160 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.984 -1.378 -6.892 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.260 -1.767 -9.030 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.083 -0.024 -8.979 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.381 -0.614 -8.162 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.044 -2.150 -8.936 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.368 0.338 -10.471 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.067 -0.043 -10.271 1.00 0.00 H new ATOM 0 HE ARG A 41 0.443 -2.309 -11.192 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.352 0.521 -12.121 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.679 -0.095 -13.744 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.874 -3.086 -13.277 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.848 -2.124 -14.394 1.00 0.00 H new ATOM 671 N GLU A 42 1.166 -1.308 -5.978 1.00 0.00 N ATOM 672 CA GLU A 42 2.195 -2.060 -5.270 1.00 0.00 C ATOM 673 C GLU A 42 1.703 -2.483 -3.889 1.00 0.00 C ATOM 674 O GLU A 42 2.266 -3.387 -3.269 1.00 0.00 O ATOM 675 CB GLU A 42 3.469 -1.223 -5.138 1.00 0.00 C ATOM 676 CG GLU A 42 4.674 -2.020 -4.664 1.00 0.00 C ATOM 677 CD GLU A 42 5.757 -1.141 -4.071 1.00 0.00 C ATOM 678 OE1 GLU A 42 6.551 -0.571 -4.848 1.00 0.00 O ATOM 679 OE2 GLU A 42 5.812 -1.023 -2.829 1.00 0.00 O ATOM 0 H GLU A 42 1.411 -0.338 -6.177 1.00 0.00 H new ATOM 0 HA GLU A 42 2.418 -2.957 -5.847 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.699 -0.772 -6.103 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.286 -0.406 -4.440 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.353 -2.748 -3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.086 -2.582 -5.502 1.00 0.00 H new ATOM 686 N LEU A 43 0.648 -1.829 -3.413 1.00 0.00 N ATOM 687 CA LEU A 43 0.077 -2.142 -2.110 1.00 0.00 C ATOM 688 C LEU A 43 -0.707 -3.443 -2.176 1.00 0.00 C ATOM 689 O LEU A 43 -0.418 -4.392 -1.447 1.00 0.00 O ATOM 690 CB LEU A 43 -0.842 -1.012 -1.641 1.00 0.00 C ATOM 691 CG LEU A 43 -0.141 0.295 -1.269 1.00 0.00 C ATOM 692 CD1 LEU A 43 0.774 0.758 -2.389 1.00 0.00 C ATOM 693 CD2 LEU A 43 -1.163 1.370 -0.934 1.00 0.00 C ATOM 0 H LEU A 43 0.171 -1.078 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 43 0.894 -2.252 -1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.565 -0.804 -2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.405 -1.361 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 43 0.472 0.113 -0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.261 1.689 -2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.531 -0.003 -2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.188 0.921 -3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.647 2.294 -0.672 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.803 1.545 -1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.772 1.043 -0.092 1.00 0.00 H new ATOM 705 N PHE A 44 -1.696 -3.484 -3.064 1.00 0.00 N ATOM 706 CA PHE A 44 -2.515 -4.676 -3.234 1.00 0.00 C ATOM 707 C PHE A 44 -1.628 -5.883 -3.536 1.00 0.00 C ATOM 708 O PHE A 44 -1.998 -7.024 -3.259 1.00 0.00 O ATOM 709 CB PHE A 44 -3.547 -4.451 -4.352 1.00 0.00 C ATOM 710 CG PHE A 44 -3.575 -5.526 -5.406 1.00 0.00 C ATOM 711 CD1 PHE A 44 -4.009 -6.805 -5.098 1.00 0.00 C ATOM 712 CD2 PHE A 44 -3.165 -5.254 -6.701 1.00 0.00 C ATOM 713 CE1 PHE A 44 -4.033 -7.794 -6.062 1.00 0.00 C ATOM 714 CE2 PHE A 44 -3.187 -6.238 -7.670 1.00 0.00 C ATOM 715 CZ PHE A 44 -3.623 -7.510 -7.351 1.00 0.00 C ATOM 0 H PHE A 44 -1.948 -2.707 -3.675 1.00 0.00 H new ATOM 0 HA PHE A 44 -3.055 -4.876 -2.309 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -4.538 -4.374 -3.904 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.340 -3.495 -4.833 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -4.332 -7.031 -4.093 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.824 -4.261 -6.956 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.372 -8.788 -5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.864 -6.014 -8.676 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.643 -8.281 -8.107 1.00 0.00 H new ATOM 725 N LYS A 45 -0.452 -5.618 -4.098 1.00 0.00 N ATOM 726 CA LYS A 45 0.491 -6.676 -4.429 1.00 0.00 C ATOM 727 C LYS A 45 0.953 -7.399 -3.171 1.00 0.00 C ATOM 728 O LYS A 45 0.985 -8.628 -3.133 1.00 0.00 O ATOM 729 CB LYS A 45 1.696 -6.100 -5.175 1.00 0.00 C ATOM 730 CG LYS A 45 1.407 -5.757 -6.627 1.00 0.00 C ATOM 731 CD LYS A 45 2.639 -5.940 -7.498 1.00 0.00 C ATOM 732 CE LYS A 45 3.755 -4.991 -7.092 1.00 0.00 C ATOM 733 NZ LYS A 45 3.759 -3.753 -7.918 1.00 0.00 N ATOM 0 H LYS A 45 -0.131 -4.679 -4.333 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.015 -7.394 -5.075 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.036 -5.202 -4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.514 -6.819 -5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.601 -6.390 -6.998 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.061 -4.726 -6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.990 -6.969 -7.422 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.376 -5.769 -8.542 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.641 -4.726 -6.041 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.716 -5.497 -7.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.406 -3.056 -7.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.076 -3.980 -8.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.798 -3.356 -7.954 1.00 0.00 H new ATOM 747 N LEU A 46 1.303 -6.631 -2.137 1.00 0.00 N ATOM 748 CA LEU A 46 1.757 -7.205 -0.878 1.00 0.00 C ATOM 749 C LEU A 46 0.715 -8.165 -0.326 1.00 0.00 C ATOM 750 O LEU A 46 1.024 -9.310 0.005 1.00 0.00 O ATOM 751 CB LEU A 46 2.046 -6.098 0.139 1.00 0.00 C ATOM 752 CG LEU A 46 3.496 -5.607 0.167 1.00 0.00 C ATOM 753 CD1 LEU A 46 3.671 -4.524 1.221 1.00 0.00 C ATOM 754 CD2 LEU A 46 4.453 -6.765 0.426 1.00 0.00 C ATOM 0 H LEU A 46 1.279 -5.611 -2.151 1.00 0.00 H new ATOM 0 HA LEU A 46 2.678 -7.758 -1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.395 -5.250 -0.075 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.782 -6.460 1.133 1.00 0.00 H new ATOM 0 HG LEU A 46 3.732 -5.181 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.707 -4.186 1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.017 -3.683 0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.414 -4.925 2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.478 -6.394 0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.218 -7.223 1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.348 -7.507 -0.365 1.00 0.00 H new ATOM 766 N LYS A 47 -0.525 -7.695 -0.238 1.00 0.00 N ATOM 767 CA LYS A 47 -1.617 -8.520 0.267 1.00 0.00 C ATOM 768 C LYS A 47 -1.658 -9.861 -0.461 1.00 0.00 C ATOM 769 O LYS A 47 -2.095 -10.868 0.095 1.00 0.00 O ATOM 770 CB LYS A 47 -2.953 -7.793 0.107 1.00 0.00 C ATOM 771 CG LYS A 47 -3.359 -6.991 1.332 1.00 0.00 C ATOM 772 CD LYS A 47 -2.481 -5.762 1.509 1.00 0.00 C ATOM 773 CE LYS A 47 -3.037 -4.566 0.754 1.00 0.00 C ATOM 774 NZ LYS A 47 -2.257 -3.328 1.022 1.00 0.00 N ATOM 0 H LYS A 47 -0.798 -6.750 -0.509 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.443 -8.706 1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.893 -7.124 -0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.731 -8.524 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.401 -6.685 1.239 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.290 -7.620 2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.402 -5.520 2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.473 -5.980 1.156 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.028 -4.776 -0.316 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.077 -4.408 1.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.883 -2.501 0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.854 -3.372 1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.488 -3.245 0.327 1.00 0.00 H new ATOM 788 N GLN A 48 -1.190 -9.866 -1.706 1.00 0.00 N ATOM 789 CA GLN A 48 -1.163 -11.083 -2.506 1.00 0.00 C ATOM 790 C GLN A 48 0.031 -11.946 -2.117 1.00 0.00 C ATOM 791 O GLN A 48 -0.039 -13.175 -2.154 1.00 0.00 O ATOM 792 CB GLN A 48 -1.103 -10.742 -3.996 1.00 0.00 C ATOM 793 CG GLN A 48 -1.943 -11.665 -4.866 1.00 0.00 C ATOM 794 CD GLN A 48 -1.816 -11.348 -6.342 1.00 0.00 C ATOM 795 OE1 GLN A 48 -1.590 -12.237 -7.164 1.00 0.00 O ATOM 796 NE2 GLN A 48 -1.959 -10.074 -6.689 1.00 0.00 N ATOM 0 H GLN A 48 -0.825 -9.041 -2.181 1.00 0.00 H new ATOM 0 HA GLN A 48 -2.078 -11.643 -2.313 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -1.440 -9.715 -4.139 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -0.066 -10.787 -4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.640 -12.698 -4.692 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.989 -11.586 -4.570 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -2.146 -9.369 -5.976 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -1.882 -9.801 -7.669 1.00 0.00 H new ATOM 805 N MET A 49 1.122 -11.294 -1.728 1.00 0.00 N ATOM 806 CA MET A 49 2.327 -12.003 -1.314 1.00 0.00 C ATOM 807 C MET A 49 2.149 -12.539 0.099 1.00 0.00 C ATOM 808 O MET A 49 2.516 -13.675 0.397 1.00 0.00 O ATOM 809 CB MET A 49 3.559 -11.089 -1.369 1.00 0.00 C ATOM 810 CG MET A 49 3.464 -9.975 -2.400 1.00 0.00 C ATOM 811 SD MET A 49 4.981 -9.006 -2.522 1.00 0.00 S ATOM 812 CE MET A 49 4.322 -7.394 -2.949 1.00 0.00 C ATOM 0 H MET A 49 1.196 -10.277 -1.691 1.00 0.00 H new ATOM 0 HA MET A 49 2.487 -12.831 -2.005 1.00 0.00 H new ATOM 0 HB2 MET A 49 3.713 -10.646 -0.385 1.00 0.00 H new ATOM 0 HB3 MET A 49 4.438 -11.696 -1.586 1.00 0.00 H new ATOM 0 HG2 MET A 49 3.234 -10.406 -3.374 1.00 0.00 H new ATOM 0 HG3 MET A 49 2.636 -9.315 -2.140 1.00 0.00 H new ATOM 0 HE1 MET A 49 4.726 -7.079 -3.911 1.00 0.00 H new ATOM 0 HE2 MET A 49 3.235 -7.450 -3.012 1.00 0.00 H new ATOM 0 HE3 MET A 49 4.604 -6.671 -2.183 1.00 0.00 H new ATOM 822 N TYR A 50 1.574 -11.712 0.965 1.00 0.00 N ATOM 823 CA TYR A 50 1.336 -12.098 2.348 1.00 0.00 C ATOM 824 C TYR A 50 0.288 -13.205 2.431 1.00 0.00 C ATOM 825 O TYR A 50 0.245 -13.959 3.402 1.00 0.00 O ATOM 826 CB TYR A 50 0.886 -10.886 3.164 1.00 0.00 C ATOM 827 CG TYR A 50 1.999 -9.903 3.455 1.00 0.00 C ATOM 828 CD1 TYR A 50 2.964 -10.186 4.414 1.00 0.00 C ATOM 829 CD2 TYR A 50 2.086 -8.694 2.772 1.00 0.00 C ATOM 830 CE1 TYR A 50 3.982 -9.293 4.686 1.00 0.00 C ATOM 831 CE2 TYR A 50 3.103 -7.798 3.039 1.00 0.00 C ATOM 832 CZ TYR A 50 4.048 -8.102 3.997 1.00 0.00 C ATOM 833 OH TYR A 50 5.062 -7.211 4.266 1.00 0.00 O ATOM 0 H TYR A 50 1.264 -10.769 0.732 1.00 0.00 H new ATOM 0 HA TYR A 50 2.270 -12.478 2.762 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.090 -10.372 2.626 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.462 -11.231 4.107 1.00 0.00 H new ATOM 0 HD1 TYR A 50 2.917 -11.119 4.955 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.347 -8.452 2.022 1.00 0.00 H new ATOM 0 HE1 TYR A 50 4.723 -9.528 5.436 1.00 0.00 H new ATOM 0 HE2 TYR A 50 3.158 -6.864 2.500 1.00 0.00 H new ATOM 0 HH TYR A 50 5.927 -7.639 4.096 1.00 0.00 H new ATOM 843 N GLY A 51 -0.554 -13.298 1.405 1.00 0.00 N ATOM 844 CA GLY A 51 -1.584 -14.318 1.387 1.00 0.00 C ATOM 845 C GLY A 51 -1.126 -15.607 0.728 1.00 0.00 C ATOM 846 O GLY A 51 -1.875 -16.584 0.683 1.00 0.00 O ATOM 0 H GLY A 51 -0.540 -12.686 0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.897 -14.530 2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.458 -13.936 0.859 1.00 0.00 H new ATOM 850 N LYS A 52 0.101 -15.617 0.211 1.00 0.00 N ATOM 851 CA LYS A 52 0.638 -16.803 -0.447 1.00 0.00 C ATOM 852 C LYS A 52 2.149 -16.918 -0.255 1.00 0.00 C ATOM 853 O LYS A 52 2.823 -17.619 -1.010 1.00 0.00 O ATOM 854 CB LYS A 52 0.304 -16.775 -1.940 1.00 0.00 C ATOM 855 CG LYS A 52 -1.175 -16.960 -2.236 1.00 0.00 C ATOM 856 CD LYS A 52 -1.630 -18.378 -1.932 1.00 0.00 C ATOM 857 CE LYS A 52 -3.040 -18.631 -2.439 1.00 0.00 C ATOM 858 NZ LYS A 52 -3.079 -18.790 -3.919 1.00 0.00 N ATOM 0 H LYS A 52 0.738 -14.821 0.235 1.00 0.00 H new ATOM 0 HA LYS A 52 0.173 -17.675 0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.634 -15.825 -2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.868 -17.559 -2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.757 -16.255 -1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.369 -16.731 -3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.944 -19.088 -2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.592 -18.551 -0.856 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.440 -19.529 -1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.685 -17.803 -2.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.030 -19.094 -4.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.852 -17.882 -4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.383 -19.506 -4.210 1.00 0.00 H new ATOM 872 N ALA A 53 2.680 -16.232 0.754 1.00 0.00 N ATOM 873 CA ALA A 53 4.112 -16.275 1.028 1.00 0.00 C ATOM 874 C ALA A 53 4.388 -16.331 2.525 1.00 0.00 C ATOM 875 O ALA A 53 5.445 -15.900 2.988 1.00 0.00 O ATOM 876 CB ALA A 53 4.806 -15.070 0.413 1.00 0.00 C ATOM 0 H ALA A 53 2.143 -15.643 1.391 1.00 0.00 H new ATOM 0 HA ALA A 53 4.510 -17.184 0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.874 -15.117 0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.651 -15.072 -0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.391 -14.156 0.837 1.00 0.00 H new ATOM 882 N ASP A 54 3.434 -16.864 3.282 1.00 0.00 N ATOM 883 CA ASP A 54 3.582 -16.972 4.729 1.00 0.00 C ATOM 884 C ASP A 54 3.926 -15.619 5.343 1.00 0.00 C ATOM 885 O ASP A 54 5.094 -15.242 5.427 1.00 0.00 O ATOM 886 CB ASP A 54 4.665 -17.993 5.079 1.00 0.00 C ATOM 887 CG ASP A 54 4.421 -18.662 6.417 1.00 0.00 C ATOM 888 OD1 ASP A 54 3.241 -18.814 6.797 1.00 0.00 O ATOM 889 OD2 ASP A 54 5.409 -19.034 7.084 1.00 0.00 O ATOM 0 H ASP A 54 2.553 -17.227 2.919 1.00 0.00 H new ATOM 0 HA ASP A 54 2.630 -17.307 5.141 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.709 -18.753 4.299 1.00 0.00 H new ATOM 0 HB3 ASP A 54 5.636 -17.497 5.096 1.00 0.00 H new ATOM 894 N MET A 55 2.899 -14.890 5.767 1.00 0.00 N ATOM 895 CA MET A 55 3.086 -13.575 6.370 1.00 0.00 C ATOM 896 C MET A 55 3.633 -13.698 7.790 1.00 0.00 C ATOM 897 O MET A 55 3.045 -13.184 8.743 1.00 0.00 O ATOM 898 CB MET A 55 1.763 -12.807 6.384 1.00 0.00 C ATOM 899 CG MET A 55 0.644 -13.534 7.112 1.00 0.00 C ATOM 900 SD MET A 55 -0.537 -12.404 7.875 1.00 0.00 S ATOM 901 CE MET A 55 -0.350 -12.835 9.603 1.00 0.00 C ATOM 0 H MET A 55 1.926 -15.189 5.704 1.00 0.00 H new ATOM 0 HA MET A 55 3.811 -13.026 5.769 1.00 0.00 H new ATOM 0 HB2 MET A 55 1.921 -11.837 6.855 1.00 0.00 H new ATOM 0 HB3 MET A 55 1.453 -12.616 5.357 1.00 0.00 H new ATOM 0 HG2 MET A 55 0.120 -14.182 6.410 1.00 0.00 H new ATOM 0 HG3 MET A 55 1.073 -14.178 7.880 1.00 0.00 H new ATOM 0 HE1 MET A 55 -1.018 -12.219 10.206 1.00 0.00 H new ATOM 0 HE2 MET A 55 -0.599 -13.887 9.745 1.00 0.00 H new ATOM 0 HE3 MET A 55 0.681 -12.662 9.912 1.00 0.00 H new ATOM 911 N ASN A 56 4.765 -14.379 7.922 1.00 0.00 N ATOM 912 CA ASN A 56 5.400 -14.569 9.222 1.00 0.00 C ATOM 913 C ASN A 56 6.916 -14.669 9.076 1.00 0.00 C ATOM 914 O ASN A 56 7.592 -15.260 9.918 1.00 0.00 O ATOM 915 CB ASN A 56 4.856 -15.828 9.899 1.00 0.00 C ATOM 916 CG ASN A 56 4.931 -15.749 11.411 1.00 0.00 C ATOM 917 OD1 ASN A 56 4.267 -14.920 12.034 1.00 0.00 O ATOM 918 ND2 ASN A 56 5.741 -16.615 12.010 1.00 0.00 N ATOM 0 H ASN A 56 5.264 -14.810 7.143 1.00 0.00 H new ATOM 0 HA ASN A 56 5.169 -13.703 9.843 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.820 -15.981 9.597 1.00 0.00 H new ATOM 0 HB3 ASN A 56 5.420 -16.695 9.555 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.831 -16.610 13.026 1.00 0.00 H new ATOM 0 HD22 ASN A 56 6.273 -17.285 11.454 1.00 0.00 H new ATOM 925 N THR A 57 7.444 -14.087 8.003 1.00 0.00 N ATOM 926 CA THR A 57 8.880 -14.111 7.747 1.00 0.00 C ATOM 927 C THR A 57 9.430 -12.696 7.600 1.00 0.00 C ATOM 928 O THR A 57 10.507 -12.382 8.109 1.00 0.00 O ATOM 929 CB THR A 57 9.181 -14.921 6.485 1.00 0.00 C ATOM 930 OG1 THR A 57 10.574 -14.958 6.233 1.00 0.00 O ATOM 931 CG2 THR A 57 8.505 -14.372 5.246 1.00 0.00 C ATOM 0 H THR A 57 6.898 -13.593 7.297 1.00 0.00 H new ATOM 0 HA THR A 57 9.368 -14.585 8.599 1.00 0.00 H new ATOM 0 HB THR A 57 8.789 -15.919 6.682 1.00 0.00 H new ATOM 0 HG1 THR A 57 10.746 -15.482 5.423 1.00 0.00 H new ATOM 0 HG21 THR A 57 8.760 -14.993 4.387 1.00 0.00 H new ATOM 0 HG22 THR A 57 7.424 -14.376 5.389 1.00 0.00 H new ATOM 0 HG23 THR A 57 8.843 -13.351 5.069 1.00 0.00 H new ATOM 939 N PHE A 58 8.683 -11.843 6.903 1.00 0.00 N ATOM 940 CA PHE A 58 9.093 -10.458 6.690 1.00 0.00 C ATOM 941 C PHE A 58 9.426 -9.779 8.017 1.00 0.00 C ATOM 942 O PHE A 58 9.132 -10.312 9.087 1.00 0.00 O ATOM 943 CB PHE A 58 7.985 -9.686 5.970 1.00 0.00 C ATOM 944 CG PHE A 58 8.234 -9.513 4.498 1.00 0.00 C ATOM 945 CD1 PHE A 58 8.467 -10.612 3.687 1.00 0.00 C ATOM 946 CD2 PHE A 58 8.233 -8.250 3.927 1.00 0.00 C ATOM 947 CE1 PHE A 58 8.695 -10.455 2.334 1.00 0.00 C ATOM 948 CE2 PHE A 58 8.460 -8.088 2.573 1.00 0.00 C ATOM 949 CZ PHE A 58 8.692 -9.191 1.775 1.00 0.00 C ATOM 0 H PHE A 58 7.790 -12.087 6.476 1.00 0.00 H new ATOM 0 HA PHE A 58 9.989 -10.458 6.070 1.00 0.00 H new ATOM 0 HB2 PHE A 58 7.039 -10.208 6.111 1.00 0.00 H new ATOM 0 HB3 PHE A 58 7.879 -8.704 6.430 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.470 -11.602 4.118 1.00 0.00 H new ATOM 0 HD2 PHE A 58 8.053 -7.384 4.546 1.00 0.00 H new ATOM 0 HE1 PHE A 58 8.876 -11.320 1.713 1.00 0.00 H new ATOM 0 HE2 PHE A 58 8.456 -7.099 2.139 1.00 0.00 H new ATOM 0 HZ PHE A 58 8.871 -9.066 0.717 1.00 0.00 H new ATOM 959 N PRO A 59 10.047 -8.587 7.966 1.00 0.00 N ATOM 960 CA PRO A 59 10.419 -7.840 9.171 1.00 0.00 C ATOM 961 C PRO A 59 9.212 -7.221 9.871 1.00 0.00 C ATOM 962 O PRO A 59 9.150 -6.008 10.069 1.00 0.00 O ATOM 963 CB PRO A 59 11.346 -6.748 8.635 1.00 0.00 C ATOM 964 CG PRO A 59 10.904 -6.536 7.229 1.00 0.00 C ATOM 965 CD PRO A 59 10.438 -7.878 6.732 1.00 0.00 C ATOM 0 HA PRO A 59 10.880 -8.481 9.922 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.259 -5.832 9.220 1.00 0.00 H new ATOM 0 HB3 PRO A 59 12.390 -7.057 8.680 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.100 -5.801 7.180 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.721 -6.156 6.616 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.600 -7.781 6.042 1.00 0.00 H new ATOM 0 HD3 PRO A 59 11.229 -8.406 6.200 1.00 0.00 H new ATOM 973 N ASN A 60 8.252 -8.064 10.244 1.00 0.00 N ATOM 974 CA ASN A 60 7.045 -7.604 10.924 1.00 0.00 C ATOM 975 C ASN A 60 6.405 -6.433 10.184 1.00 0.00 C ATOM 976 O ASN A 60 5.764 -5.577 10.793 1.00 0.00 O ATOM 977 CB ASN A 60 7.371 -7.194 12.361 1.00 0.00 C ATOM 978 CG ASN A 60 7.802 -8.371 13.214 1.00 0.00 C ATOM 979 OD1 ASN A 60 6.993 -8.970 13.921 1.00 0.00 O ATOM 980 ND2 ASN A 60 9.085 -8.708 13.152 1.00 0.00 N ATOM 0 H ASN A 60 8.287 -9.071 10.086 1.00 0.00 H new ATOM 0 HA ASN A 60 6.334 -8.430 10.937 1.00 0.00 H new ATOM 0 HB2 ASN A 60 8.164 -6.446 12.352 1.00 0.00 H new ATOM 0 HB3 ASN A 60 6.495 -6.725 12.810 1.00 0.00 H new ATOM 0 HD21 ASN A 60 9.434 -9.491 13.704 1.00 0.00 H new ATOM 0 HD22 ASN A 60 9.722 -8.184 12.552 1.00 0.00 H new ATOM 987 N PHE A 61 6.584 -6.399 8.867 1.00 0.00 N ATOM 988 CA PHE A 61 6.021 -5.330 8.048 1.00 0.00 C ATOM 989 C PHE A 61 6.516 -3.967 8.529 1.00 0.00 C ATOM 990 O PHE A 61 5.722 -3.090 8.872 1.00 0.00 O ATOM 991 CB PHE A 61 4.491 -5.384 8.090 1.00 0.00 C ATOM 992 CG PHE A 61 3.815 -4.279 7.324 1.00 0.00 C ATOM 993 CD1 PHE A 61 4.426 -3.699 6.222 1.00 0.00 C ATOM 994 CD2 PHE A 61 2.566 -3.821 7.709 1.00 0.00 C ATOM 995 CE1 PHE A 61 3.803 -2.684 5.521 1.00 0.00 C ATOM 996 CE2 PHE A 61 1.938 -2.807 7.011 1.00 0.00 C ATOM 997 CZ PHE A 61 2.558 -2.238 5.916 1.00 0.00 C ATOM 0 H PHE A 61 7.113 -7.097 8.345 1.00 0.00 H new ATOM 0 HA PHE A 61 6.351 -5.472 7.019 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.161 -6.343 7.690 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.165 -5.343 9.129 1.00 0.00 H new ATOM 0 HD1 PHE A 61 5.400 -4.045 5.908 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.077 -4.262 8.565 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.290 -2.240 4.665 1.00 0.00 H new ATOM 0 HE2 PHE A 61 0.964 -2.460 7.321 1.00 0.00 H new ATOM 0 HZ PHE A 61 2.069 -1.445 5.369 1.00 0.00 H new