USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 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 Set 1.1: A 23 GLN : amide:sc= -0.917 X(o=-3.4,f=-3.8) USER MOD Set 1.2: A 35 TYR OH : rot -149:sc= -2.53! USER MOD Single : A 8 GLN : amide:sc= -1.87 K(o=-1.9,f=-0.94) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc=-0.00266 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 154:sc= 0.00407 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -48:sc= 1.07 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -3.01 K(o=-3,f=-7.1!) USER MOD Single : A 37 GLN : amide:sc= -0.138 X(o=-0.14,f=-0.0068) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -122:sc= -0.0246 (180deg=-1.77!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 49 MET CE :methyl -130:sc= -2.49! (180deg=-5.36!) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.983 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl -159:sc= -0.162 (180deg=-0.729) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 THR OG1 : rot -44:sc= 0.403 USER MOD Single : A 60 ASN : amide:sc= -1.46 X(o=-1.5,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -12.401 -6.008 -0.127 1.00 0.00 N ATOM 54 CA LEU A 4 -11.776 -5.290 0.977 1.00 0.00 C ATOM 55 C LEU A 4 -12.141 -5.924 2.312 1.00 0.00 C ATOM 56 O LEU A 4 -13.272 -5.804 2.783 1.00 0.00 O ATOM 57 CB LEU A 4 -12.185 -3.814 0.974 1.00 0.00 C ATOM 58 CG LEU A 4 -11.144 -2.847 1.550 1.00 0.00 C ATOM 59 CD1 LEU A 4 -11.757 -1.474 1.772 1.00 0.00 C ATOM 60 CD2 LEU A 4 -10.568 -3.389 2.852 1.00 0.00 C ATOM 0 HA LEU A 4 -10.696 -5.353 0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.405 -3.517 -0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.109 -3.708 1.542 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.332 -2.751 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.004 -0.801 2.181 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.119 -1.079 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.589 -1.556 2.472 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.831 -2.688 3.244 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.370 -3.517 3.579 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.090 -4.351 2.666 1.00 0.00 H new ATOM 72 N ASP A 5 -11.171 -6.595 2.919 1.00 0.00 N ATOM 73 CA ASP A 5 -11.381 -7.248 4.204 1.00 0.00 C ATOM 74 C ASP A 5 -11.580 -6.211 5.306 1.00 0.00 C ATOM 75 O ASP A 5 -11.159 -5.062 5.171 1.00 0.00 O ATOM 76 CB ASP A 5 -10.193 -8.150 4.543 1.00 0.00 C ATOM 77 CG ASP A 5 -10.399 -9.577 4.074 1.00 0.00 C ATOM 78 OD1 ASP A 5 -11.383 -10.209 4.510 1.00 0.00 O ATOM 79 OD2 ASP A 5 -9.575 -10.062 3.270 1.00 0.00 O ATOM 0 H ASP A 5 -10.230 -6.701 2.541 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.280 -7.860 4.134 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.291 -7.746 4.084 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.032 -8.144 5.621 1.00 0.00 H new ATOM 84 N PRO A 6 -12.230 -6.602 6.416 1.00 0.00 N ATOM 85 CA PRO A 6 -12.485 -5.697 7.540 1.00 0.00 C ATOM 86 C PRO A 6 -11.243 -5.463 8.397 1.00 0.00 C ATOM 87 O PRO A 6 -11.266 -5.677 9.609 1.00 0.00 O ATOM 88 CB PRO A 6 -13.558 -6.434 8.339 1.00 0.00 C ATOM 89 CG PRO A 6 -13.300 -7.877 8.069 1.00 0.00 C ATOM 90 CD PRO A 6 -12.771 -7.954 6.661 1.00 0.00 C ATOM 0 HA PRO A 6 -12.784 -4.703 7.207 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.484 -6.210 9.403 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.559 -6.144 8.021 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -12.579 -8.283 8.778 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.214 -8.462 8.174 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.999 -8.718 6.564 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.559 -8.205 5.950 1.00 0.00 H new ATOM 98 N VAL A 7 -10.164 -5.017 7.761 1.00 0.00 N ATOM 99 CA VAL A 7 -8.918 -4.748 8.466 1.00 0.00 C ATOM 100 C VAL A 7 -7.841 -4.263 7.505 1.00 0.00 C ATOM 101 O VAL A 7 -7.153 -3.278 7.776 1.00 0.00 O ATOM 102 CB VAL A 7 -8.408 -5.995 9.218 1.00 0.00 C ATOM 103 CG1 VAL A 7 -8.111 -7.126 8.245 1.00 0.00 C ATOM 104 CG2 VAL A 7 -7.175 -5.656 10.045 1.00 0.00 C ATOM 0 H VAL A 7 -10.129 -4.835 6.758 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.130 -3.965 9.194 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.192 -6.329 9.897 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.753 -7.995 8.796 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.020 -7.389 7.704 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.347 -6.805 7.537 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.831 -6.548 10.568 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.385 -5.293 9.388 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.426 -4.884 10.772 1.00 0.00 H new ATOM 114 N GLN A 8 -7.701 -4.949 6.374 1.00 0.00 N ATOM 115 CA GLN A 8 -6.708 -4.566 5.377 1.00 0.00 C ATOM 116 C GLN A 8 -6.910 -3.113 4.956 1.00 0.00 C ATOM 117 O GLN A 8 -5.978 -2.454 4.497 1.00 0.00 O ATOM 118 CB GLN A 8 -6.786 -5.489 4.158 1.00 0.00 C ATOM 119 CG GLN A 8 -8.065 -5.335 3.352 1.00 0.00 C ATOM 120 CD GLN A 8 -7.959 -5.949 1.969 1.00 0.00 C ATOM 121 OE1 GLN A 8 -7.535 -7.095 1.818 1.00 0.00 O ATOM 122 NE2 GLN A 8 -8.345 -5.188 0.953 1.00 0.00 N ATOM 0 H GLN A 8 -8.258 -5.767 6.127 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.718 -4.665 5.822 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.933 -5.291 3.509 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.700 -6.523 4.491 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.889 -5.803 3.891 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.306 -4.276 3.258 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.690 -4.244 1.125 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.297 -5.547 -0.000 1.00 0.00 H new ATOM 131 N LYS A 9 -8.135 -2.615 5.128 1.00 0.00 N ATOM 132 CA LYS A 9 -8.454 -1.237 4.779 1.00 0.00 C ATOM 133 C LYS A 9 -7.571 -0.273 5.561 1.00 0.00 C ATOM 134 O LYS A 9 -6.969 0.637 4.990 1.00 0.00 O ATOM 135 CB LYS A 9 -9.928 -0.934 5.064 1.00 0.00 C ATOM 136 CG LYS A 9 -10.347 -1.233 6.494 1.00 0.00 C ATOM 137 CD LYS A 9 -11.852 -1.113 6.670 1.00 0.00 C ATOM 138 CE LYS A 9 -12.296 0.340 6.696 1.00 0.00 C ATOM 139 NZ LYS A 9 -13.749 0.472 6.997 1.00 0.00 N ATOM 0 H LYS A 9 -8.919 -3.147 5.506 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.268 -1.106 3.713 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.122 0.117 4.850 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.548 -1.517 4.383 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.027 -2.239 6.765 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.844 -0.545 7.173 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.357 -1.634 5.857 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.151 -1.603 7.597 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.719 0.882 7.445 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.081 0.802 5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.012 1.478 7.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.301 -0.024 6.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.950 0.054 7.928 1.00 0.00 H new ATOM 153 N LEU A 10 -7.493 -0.483 6.872 1.00 0.00 N ATOM 154 CA LEU A 10 -6.676 0.364 7.730 1.00 0.00 C ATOM 155 C LEU A 10 -5.209 0.262 7.326 1.00 0.00 C ATOM 156 O LEU A 10 -4.486 1.258 7.312 1.00 0.00 O ATOM 157 CB LEU A 10 -6.874 -0.027 9.205 1.00 0.00 C ATOM 158 CG LEU A 10 -5.605 -0.396 9.982 1.00 0.00 C ATOM 159 CD1 LEU A 10 -4.752 0.839 10.228 1.00 0.00 C ATOM 160 CD2 LEU A 10 -5.966 -1.069 11.298 1.00 0.00 C ATOM 0 H LEU A 10 -7.985 -1.231 7.361 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.989 1.401 7.610 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.361 0.803 9.717 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.560 -0.873 9.246 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.025 -1.098 9.384 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.856 0.558 10.781 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.466 1.280 9.273 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.322 1.566 10.807 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.054 -1.325 11.838 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.567 -0.389 11.902 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.536 -1.976 11.098 1.00 0.00 H new ATOM 172 N PHE A 11 -4.782 -0.949 6.987 1.00 0.00 N ATOM 173 CA PHE A 11 -3.407 -1.184 6.569 1.00 0.00 C ATOM 174 C PHE A 11 -3.103 -0.406 5.298 1.00 0.00 C ATOM 175 O PHE A 11 -2.065 0.246 5.194 1.00 0.00 O ATOM 176 CB PHE A 11 -3.169 -2.681 6.347 1.00 0.00 C ATOM 177 CG PHE A 11 -1.790 -3.012 5.847 1.00 0.00 C ATOM 178 CD1 PHE A 11 -0.678 -2.350 6.341 1.00 0.00 C ATOM 179 CD2 PHE A 11 -1.609 -3.990 4.882 1.00 0.00 C ATOM 180 CE1 PHE A 11 0.589 -2.657 5.883 1.00 0.00 C ATOM 181 CE2 PHE A 11 -0.344 -4.301 4.419 1.00 0.00 C ATOM 182 CZ PHE A 11 0.756 -3.634 4.921 1.00 0.00 C ATOM 0 H PHE A 11 -5.369 -1.783 6.994 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.738 -0.838 7.357 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.341 -3.209 7.285 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.903 -3.053 5.632 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.803 -1.585 7.093 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.466 -4.515 4.487 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.448 -2.134 6.277 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.216 -5.064 3.666 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.745 -3.876 4.562 1.00 0.00 H new ATOM 192 N VAL A 12 -4.020 -0.465 4.337 1.00 0.00 N ATOM 193 CA VAL A 12 -3.847 0.249 3.079 1.00 0.00 C ATOM 194 C VAL A 12 -3.570 1.727 3.333 1.00 0.00 C ATOM 195 O VAL A 12 -2.926 2.396 2.524 1.00 0.00 O ATOM 196 CB VAL A 12 -5.088 0.114 2.177 1.00 0.00 C ATOM 197 CG1 VAL A 12 -4.832 0.743 0.815 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.488 -1.349 2.031 1.00 0.00 C ATOM 0 H VAL A 12 -4.887 -0.998 4.406 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.995 -0.200 2.569 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.914 0.647 2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.721 0.637 0.193 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.601 1.801 0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.991 0.242 0.335 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.367 -1.424 1.390 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.665 -1.908 1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.719 -1.763 3.013 1.00 0.00 H new ATOM 208 N ASP A 13 -4.052 2.228 4.467 1.00 0.00 N ATOM 209 CA ASP A 13 -3.845 3.623 4.831 1.00 0.00 C ATOM 210 C ASP A 13 -2.615 3.780 5.721 1.00 0.00 C ATOM 211 O ASP A 13 -2.405 4.831 6.325 1.00 0.00 O ATOM 212 CB ASP A 13 -5.081 4.180 5.539 1.00 0.00 C ATOM 213 CG ASP A 13 -4.987 5.675 5.776 1.00 0.00 C ATOM 214 OD1 ASP A 13 -4.746 6.417 4.801 1.00 0.00 O ATOM 215 OD2 ASP A 13 -5.154 6.104 6.936 1.00 0.00 O ATOM 0 H ASP A 13 -4.587 1.689 5.147 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.679 4.188 3.914 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.967 3.965 4.941 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.210 3.671 6.494 1.00 0.00 H new ATOM 220 N LYS A 14 -1.791 2.737 5.778 1.00 0.00 N ATOM 221 CA LYS A 14 -0.571 2.769 6.567 1.00 0.00 C ATOM 222 C LYS A 14 0.610 2.569 5.648 1.00 0.00 C ATOM 223 O LYS A 14 1.683 3.135 5.862 1.00 0.00 O ATOM 224 CB LYS A 14 -0.594 1.696 7.657 1.00 0.00 C ATOM 225 CG LYS A 14 -1.795 1.797 8.585 1.00 0.00 C ATOM 226 CD LYS A 14 -1.480 2.635 9.813 1.00 0.00 C ATOM 227 CE LYS A 14 -1.980 4.062 9.655 1.00 0.00 C ATOM 228 NZ LYS A 14 -1.053 5.046 10.280 1.00 0.00 N ATOM 0 H LYS A 14 -1.950 1.859 5.284 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.489 3.736 7.063 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.590 0.712 7.187 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.319 1.771 8.248 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.635 2.238 8.048 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.103 0.798 8.894 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.939 2.182 10.692 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.404 2.642 9.984 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.094 4.292 8.596 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.967 4.154 10.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.429 6.007 10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.964 4.842 11.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.118 4.977 9.830 1.00 0.00 H new ATOM 242 N ILE A 15 0.394 1.797 4.592 1.00 0.00 N ATOM 243 CA ILE A 15 1.437 1.579 3.618 1.00 0.00 C ATOM 244 C ILE A 15 1.497 2.777 2.676 1.00 0.00 C ATOM 245 O ILE A 15 2.453 2.960 1.926 1.00 0.00 O ATOM 246 CB ILE A 15 1.272 0.274 2.809 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.173 -0.212 2.808 1.00 0.00 C ATOM 248 CG2 ILE A 15 2.191 -0.808 3.364 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.327 -1.555 2.150 1.00 0.00 C ATOM 0 H ILE A 15 -0.485 1.319 4.395 1.00 0.00 H new ATOM 0 HA ILE A 15 2.371 1.471 4.170 1.00 0.00 H new ATOM 0 HB ILE A 15 1.549 0.488 1.777 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.534 -0.270 3.835 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.798 0.516 2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.066 -1.723 2.786 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.227 -0.475 3.297 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.938 -1.000 4.407 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.375 -1.855 2.176 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.007 -1.493 1.114 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.275 -2.292 2.682 1.00 0.00 H new ATOM 261 N ARG A 16 0.491 3.632 2.749 1.00 0.00 N ATOM 262 CA ARG A 16 0.491 4.828 1.941 1.00 0.00 C ATOM 263 C ARG A 16 1.170 5.943 2.721 1.00 0.00 C ATOM 264 O ARG A 16 1.229 7.086 2.269 1.00 0.00 O ATOM 265 CB ARG A 16 -0.933 5.228 1.550 1.00 0.00 C ATOM 266 CG ARG A 16 -1.010 6.536 0.778 1.00 0.00 C ATOM 267 CD ARG A 16 -2.262 6.602 -0.083 1.00 0.00 C ATOM 268 NE ARG A 16 -3.460 6.227 0.663 1.00 0.00 N ATOM 269 CZ ARG A 16 -4.063 7.021 1.545 1.00 0.00 C ATOM 270 NH1 ARG A 16 -3.584 8.234 1.792 1.00 0.00 N ATOM 271 NH2 ARG A 16 -5.149 6.602 2.180 1.00 0.00 N ATOM 0 H ARG A 16 -0.324 3.519 3.352 1.00 0.00 H new ATOM 0 HA ARG A 16 1.038 4.640 1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.371 4.433 0.946 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.538 5.313 2.453 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.003 7.373 1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.127 6.640 0.147 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.380 7.613 -0.474 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.147 5.940 -0.941 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.858 5.302 0.499 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.750 8.562 1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.050 8.838 2.469 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.522 5.671 1.993 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.611 7.210 2.856 1.00 0.00 H new ATOM 285 N GLU A 17 1.682 5.594 3.909 1.00 0.00 N ATOM 286 CA GLU A 17 2.357 6.551 4.762 1.00 0.00 C ATOM 287 C GLU A 17 3.858 6.258 4.842 1.00 0.00 C ATOM 288 O GLU A 17 4.664 7.160 5.070 1.00 0.00 O ATOM 289 CB GLU A 17 1.713 6.535 6.153 1.00 0.00 C ATOM 290 CG GLU A 17 2.681 6.294 7.304 1.00 0.00 C ATOM 291 CD GLU A 17 3.591 7.479 7.563 1.00 0.00 C ATOM 292 OE1 GLU A 17 3.223 8.605 7.167 1.00 0.00 O ATOM 293 OE2 GLU A 17 4.670 7.280 8.160 1.00 0.00 O ATOM 0 H GLU A 17 1.635 4.650 4.292 1.00 0.00 H new ATOM 0 HA GLU A 17 2.248 7.547 4.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.208 7.487 6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.946 5.761 6.174 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.115 6.072 8.209 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.289 5.416 7.084 1.00 0.00 H new ATOM 300 N TYR A 18 4.225 5.003 4.636 1.00 0.00 N ATOM 301 CA TYR A 18 5.627 4.604 4.666 1.00 0.00 C ATOM 302 C TYR A 18 6.212 4.617 3.252 1.00 0.00 C ATOM 303 O TYR A 18 7.409 4.837 3.071 1.00 0.00 O ATOM 304 CB TYR A 18 5.777 3.203 5.278 1.00 0.00 C ATOM 305 CG TYR A 18 5.551 2.119 4.260 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.401 2.128 3.510 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.489 1.129 4.012 1.00 0.00 C ATOM 308 CE1 TYR A 18 4.164 1.200 2.549 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.267 0.177 3.032 1.00 0.00 C ATOM 310 CZ TYR A 18 5.098 0.219 2.299 1.00 0.00 C ATOM 311 OH TYR A 18 4.864 -0.722 1.322 1.00 0.00 O ATOM 0 H TYR A 18 3.573 4.242 4.446 1.00 0.00 H new ATOM 0 HA TYR A 18 6.172 5.317 5.284 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.775 3.098 5.705 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.067 3.086 6.096 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.664 2.896 3.690 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.402 1.100 4.589 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.246 1.230 1.982 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.002 -0.592 2.843 1.00 0.00 H new ATOM 0 HH TYR A 18 5.623 -1.340 1.274 1.00 0.00 H new ATOM 321 N ARG A 19 5.358 4.390 2.248 1.00 0.00 N ATOM 322 CA ARG A 19 5.807 4.389 0.862 1.00 0.00 C ATOM 323 C ARG A 19 5.837 5.815 0.347 1.00 0.00 C ATOM 324 O ARG A 19 6.663 6.176 -0.491 1.00 0.00 O ATOM 325 CB ARG A 19 4.886 3.526 -0.004 1.00 0.00 C ATOM 326 CG ARG A 19 5.633 2.623 -0.972 1.00 0.00 C ATOM 327 CD ARG A 19 4.911 1.301 -1.170 1.00 0.00 C ATOM 328 NE ARG A 19 5.842 0.181 -1.294 1.00 0.00 N ATOM 329 CZ ARG A 19 5.517 -0.999 -1.816 1.00 0.00 C ATOM 330 NH1 ARG A 19 4.287 -1.219 -2.264 1.00 0.00 N ATOM 331 NH2 ARG A 19 6.425 -1.963 -1.890 1.00 0.00 N ATOM 0 H ARG A 19 4.362 4.207 2.373 1.00 0.00 H new ATOM 0 HA ARG A 19 6.809 3.964 0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.261 2.912 0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.217 4.176 -0.568 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.741 3.127 -1.932 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.639 2.437 -0.595 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.241 1.124 -0.328 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.291 1.357 -2.064 1.00 0.00 H new ATOM 0 HE ARG A 19 6.797 0.312 -0.961 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.585 -0.481 -2.209 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.044 -2.126 -2.663 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.372 -1.799 -1.547 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.177 -2.868 -2.290 1.00 0.00 H new ATOM 345 N THR A 20 4.939 6.625 0.886 1.00 0.00 N ATOM 346 CA THR A 20 4.853 8.029 0.530 1.00 0.00 C ATOM 347 C THR A 20 6.161 8.728 0.879 1.00 0.00 C ATOM 348 O THR A 20 6.603 9.635 0.173 1.00 0.00 O ATOM 349 CB THR A 20 3.707 8.666 1.302 1.00 0.00 C ATOM 350 OG1 THR A 20 3.831 10.077 1.338 1.00 0.00 O ATOM 351 CG2 THR A 20 3.648 8.165 2.715 1.00 0.00 C ATOM 0 H THR A 20 4.253 6.327 1.580 1.00 0.00 H new ATOM 0 HA THR A 20 4.674 8.127 -0.541 1.00 0.00 H new ATOM 0 HB THR A 20 2.793 8.388 0.777 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.080 10.459 1.839 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.818 8.642 3.236 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.502 7.085 2.712 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.581 8.404 3.225 1.00 0.00 H new ATOM 359 N LYS A 21 6.778 8.291 1.980 1.00 0.00 N ATOM 360 CA LYS A 21 8.041 8.867 2.431 1.00 0.00 C ATOM 361 C LYS A 21 9.066 8.873 1.303 1.00 0.00 C ATOM 362 O LYS A 21 9.850 9.812 1.167 1.00 0.00 O ATOM 363 CB LYS A 21 8.585 8.083 3.627 1.00 0.00 C ATOM 364 CG LYS A 21 9.346 8.944 4.623 1.00 0.00 C ATOM 365 CD LYS A 21 8.405 9.643 5.590 1.00 0.00 C ATOM 366 CE LYS A 21 7.625 8.644 6.429 1.00 0.00 C ATOM 367 NZ LYS A 21 7.427 9.125 7.824 1.00 0.00 N ATOM 0 H LYS A 21 6.422 7.541 2.573 1.00 0.00 H new ATOM 0 HA LYS A 21 7.855 9.897 2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.755 7.596 4.140 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.243 7.293 3.264 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.047 8.323 5.181 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.936 9.687 4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.977 10.301 6.244 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.711 10.272 5.033 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.655 8.461 5.967 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.155 7.692 6.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.573 8.687 8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.252 8.865 8.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.318 10.159 7.822 1.00 0.00 H new ATOM 381 N ARG A 22 9.047 7.821 0.491 1.00 0.00 N ATOM 382 CA ARG A 22 9.967 7.711 -0.631 1.00 0.00 C ATOM 383 C ARG A 22 9.733 8.851 -1.615 1.00 0.00 C ATOM 384 O ARG A 22 10.613 9.681 -1.842 1.00 0.00 O ATOM 385 CB ARG A 22 9.790 6.364 -1.334 1.00 0.00 C ATOM 386 CG ARG A 22 10.603 5.241 -0.709 1.00 0.00 C ATOM 387 CD ARG A 22 9.785 3.965 -0.570 1.00 0.00 C ATOM 388 NE ARG A 22 10.515 2.792 -1.042 1.00 0.00 N ATOM 389 CZ ARG A 22 11.494 2.203 -0.358 1.00 0.00 C ATOM 390 NH1 ARG A 22 11.862 2.675 0.827 1.00 0.00 N ATOM 391 NH2 ARG A 22 12.107 1.140 -0.860 1.00 0.00 N ATOM 0 H ARG A 22 8.405 7.035 0.590 1.00 0.00 H new ATOM 0 HA ARG A 22 10.987 7.775 -0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.735 6.091 -1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.076 6.469 -2.381 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.483 5.044 -1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.961 5.553 0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.509 3.824 0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.858 4.066 -1.134 1.00 0.00 H new ATOM 0 HE ARG A 22 10.260 2.401 -1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.394 3.493 1.218 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.613 2.220 1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.829 0.773 -1.770 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.857 0.689 -0.336 1.00 0.00 H new ATOM 405 N GLN A 23 8.530 8.890 -2.186 1.00 0.00 N ATOM 406 CA GLN A 23 8.159 9.933 -3.140 1.00 0.00 C ATOM 407 C GLN A 23 9.273 10.180 -4.155 1.00 0.00 C ATOM 408 O GLN A 23 9.429 11.291 -4.662 1.00 0.00 O ATOM 409 CB GLN A 23 7.829 11.229 -2.391 1.00 0.00 C ATOM 410 CG GLN A 23 6.718 12.057 -3.024 1.00 0.00 C ATOM 411 CD GLN A 23 5.545 11.221 -3.505 1.00 0.00 C ATOM 412 OE1 GLN A 23 4.953 11.505 -4.547 1.00 0.00 O ATOM 413 NE2 GLN A 23 5.204 10.186 -2.747 1.00 0.00 N ATOM 0 H GLN A 23 7.793 8.208 -2.003 1.00 0.00 H new ATOM 0 HA GLN A 23 7.278 9.596 -3.687 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.543 10.981 -1.369 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.730 11.839 -2.331 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.361 12.788 -2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.126 12.616 -3.866 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.723 9.988 -1.891 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.423 9.589 -3.020 1.00 0.00 H new ATOM 422 N THR A 24 10.042 9.137 -4.446 1.00 0.00 N ATOM 423 CA THR A 24 11.141 9.238 -5.399 1.00 0.00 C ATOM 424 C THR A 24 11.298 7.940 -6.184 1.00 0.00 C ATOM 425 O THR A 24 12.414 7.493 -6.448 1.00 0.00 O ATOM 426 CB THR A 24 12.444 9.572 -4.673 1.00 0.00 C ATOM 427 OG1 THR A 24 13.515 9.688 -5.594 1.00 0.00 O ATOM 428 CG2 THR A 24 12.837 8.537 -3.641 1.00 0.00 C ATOM 0 H THR A 24 9.924 8.211 -4.035 1.00 0.00 H new ATOM 0 HA THR A 24 10.911 10.040 -6.100 1.00 0.00 H new ATOM 0 HB THR A 24 12.256 10.517 -4.163 1.00 0.00 H new ATOM 0 HG1 THR A 24 13.509 8.919 -6.201 1.00 0.00 H new ATOM 0 HG21 THR A 24 13.770 8.835 -3.163 1.00 0.00 H new ATOM 0 HG22 THR A 24 12.053 8.458 -2.888 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.971 7.571 -4.127 1.00 0.00 H new ATOM 436 N SER A 25 10.172 7.339 -6.553 1.00 0.00 N ATOM 437 CA SER A 25 10.183 6.090 -7.308 1.00 0.00 C ATOM 438 C SER A 25 10.411 6.352 -8.793 1.00 0.00 C ATOM 439 O SER A 25 9.477 6.681 -9.525 1.00 0.00 O ATOM 440 CB SER A 25 8.867 5.338 -7.106 1.00 0.00 C ATOM 441 OG SER A 25 8.490 5.326 -5.740 1.00 0.00 O ATOM 0 H SER A 25 9.240 7.696 -6.342 1.00 0.00 H new ATOM 0 HA SER A 25 11.005 5.477 -6.937 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.082 5.807 -7.699 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.970 4.315 -7.467 1.00 0.00 H new ATOM 0 HG SER A 25 7.645 4.841 -5.638 1.00 0.00 H new ATOM 447 N GLY A 26 11.656 6.199 -9.230 1.00 0.00 N ATOM 448 CA GLY A 26 11.984 6.418 -10.627 1.00 0.00 C ATOM 449 C GLY A 26 11.735 5.187 -11.474 1.00 0.00 C ATOM 450 O GLY A 26 12.642 4.686 -12.139 1.00 0.00 O ATOM 0 H GLY A 26 12.444 5.927 -8.642 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.391 7.248 -11.012 1.00 0.00 H new ATOM 0 HA3 GLY A 26 13.031 6.709 -10.711 1.00 0.00 H new ATOM 454 N GLY A 27 10.501 4.694 -11.445 1.00 0.00 N ATOM 455 CA GLY A 27 10.153 3.515 -12.215 1.00 0.00 C ATOM 456 C GLY A 27 8.655 3.360 -12.401 1.00 0.00 C ATOM 457 O GLY A 27 8.157 3.439 -13.525 1.00 0.00 O ATOM 0 H GLY A 27 9.735 5.091 -10.901 1.00 0.00 H new ATOM 0 HA2 GLY A 27 10.633 3.569 -13.192 1.00 0.00 H new ATOM 0 HA3 GLY A 27 10.547 2.630 -11.715 1.00 0.00 H new ATOM 461 N PRO A 28 7.901 3.137 -11.310 1.00 0.00 N ATOM 462 CA PRO A 28 6.447 2.972 -11.371 1.00 0.00 C ATOM 463 C PRO A 28 5.769 4.084 -12.167 1.00 0.00 C ATOM 464 O PRO A 28 5.280 3.857 -13.274 1.00 0.00 O ATOM 465 CB PRO A 28 6.004 3.016 -9.898 1.00 0.00 C ATOM 466 CG PRO A 28 7.206 3.450 -9.125 1.00 0.00 C ATOM 467 CD PRO A 28 8.398 3.028 -9.933 1.00 0.00 C ATOM 0 HA PRO A 28 6.170 2.048 -11.878 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.177 3.712 -9.759 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.657 2.038 -9.565 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.202 4.529 -8.972 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.222 2.988 -8.138 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.257 3.676 -9.759 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.712 2.012 -9.694 1.00 0.00 H new ATOM 475 N VAL A 29 5.743 5.285 -11.599 1.00 0.00 N ATOM 476 CA VAL A 29 5.124 6.427 -12.261 1.00 0.00 C ATOM 477 C VAL A 29 5.781 7.732 -11.845 1.00 0.00 C ATOM 478 O VAL A 29 6.624 7.756 -10.948 1.00 0.00 O ATOM 479 CB VAL A 29 3.617 6.513 -11.953 1.00 0.00 C ATOM 480 CG1 VAL A 29 2.865 5.384 -12.638 1.00 0.00 C ATOM 481 CG2 VAL A 29 3.374 6.496 -10.450 1.00 0.00 C ATOM 0 H VAL A 29 6.143 5.492 -10.684 1.00 0.00 H new ATOM 0 HA VAL A 29 5.264 6.275 -13.331 1.00 0.00 H new ATOM 0 HB VAL A 29 3.239 7.457 -12.345 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.802 5.462 -12.408 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.009 5.453 -13.716 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.244 4.426 -12.282 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.304 6.558 -10.254 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.768 5.571 -10.028 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.877 7.347 -9.991 1.00 0.00 H new ATOM 491 N ASP A 30 5.376 8.824 -12.493 1.00 0.00 N ATOM 492 CA ASP A 30 5.916 10.141 -12.176 1.00 0.00 C ATOM 493 C ASP A 30 5.898 10.360 -10.668 1.00 0.00 C ATOM 494 O ASP A 30 6.735 11.078 -10.120 1.00 0.00 O ATOM 495 CB ASP A 30 5.105 11.234 -12.875 1.00 0.00 C ATOM 496 CG ASP A 30 5.889 12.521 -13.037 1.00 0.00 C ATOM 497 OD1 ASP A 30 6.889 12.518 -13.785 1.00 0.00 O ATOM 498 OD2 ASP A 30 5.503 13.534 -12.415 1.00 0.00 O ATOM 0 H ASP A 30 4.679 8.821 -13.237 1.00 0.00 H new ATOM 0 HA ASP A 30 6.945 10.192 -12.532 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.790 10.878 -13.856 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.199 11.433 -12.302 1.00 0.00 H new ATOM 503 N ALA A 31 4.943 9.716 -10.004 1.00 0.00 N ATOM 504 CA ALA A 31 4.813 9.814 -8.562 1.00 0.00 C ATOM 505 C ALA A 31 4.537 11.249 -8.136 1.00 0.00 C ATOM 506 O ALA A 31 5.168 11.770 -7.215 1.00 0.00 O ATOM 507 CB ALA A 31 6.070 9.275 -7.899 1.00 0.00 C ATOM 0 H ALA A 31 4.246 9.118 -10.449 1.00 0.00 H new ATOM 0 HA ALA A 31 3.963 9.212 -8.241 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.971 9.349 -6.816 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.210 8.231 -8.180 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.932 9.857 -8.225 1.00 0.00 H new ATOM 513 N GLY A 32 3.586 11.880 -8.814 1.00 0.00 N ATOM 514 CA GLY A 32 3.231 13.249 -8.499 1.00 0.00 C ATOM 515 C GLY A 32 2.532 13.367 -7.159 1.00 0.00 C ATOM 516 O GLY A 32 2.744 12.540 -6.273 1.00 0.00 O ATOM 0 H GLY A 32 3.053 11.466 -9.579 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.131 13.863 -8.492 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.582 13.643 -9.281 1.00 0.00 H new ATOM 520 N PRO A 33 1.691 14.397 -6.976 1.00 0.00 N ATOM 521 CA PRO A 33 0.972 14.612 -5.726 1.00 0.00 C ATOM 522 C PRO A 33 -0.340 13.841 -5.645 1.00 0.00 C ATOM 523 O PRO A 33 -1.144 14.073 -4.743 1.00 0.00 O ATOM 524 CB PRO A 33 0.709 16.114 -5.755 1.00 0.00 C ATOM 525 CG PRO A 33 0.542 16.435 -7.203 1.00 0.00 C ATOM 526 CD PRO A 33 1.383 15.443 -7.970 1.00 0.00 C ATOM 0 HA PRO A 33 1.539 14.264 -4.862 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.184 16.372 -5.186 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.538 16.671 -5.318 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.505 16.363 -7.497 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.862 17.456 -7.412 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.842 15.036 -8.824 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.291 15.905 -8.359 1.00 0.00 H new ATOM 534 N GLU A 34 -0.558 12.918 -6.579 1.00 0.00 N ATOM 535 CA GLU A 34 -1.781 12.126 -6.569 1.00 0.00 C ATOM 536 C GLU A 34 -1.575 10.767 -7.225 1.00 0.00 C ATOM 537 O GLU A 34 -2.523 10.136 -7.692 1.00 0.00 O ATOM 538 CB GLU A 34 -2.920 12.882 -7.256 1.00 0.00 C ATOM 539 CG GLU A 34 -3.795 13.668 -6.293 1.00 0.00 C ATOM 540 CD GLU A 34 -4.114 15.061 -6.798 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.077 15.203 -7.581 1.00 0.00 O ATOM 542 OE2 GLU A 34 -3.401 16.011 -6.412 1.00 0.00 O ATOM 0 H GLU A 34 0.086 12.704 -7.340 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.051 11.955 -5.527 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.499 13.566 -7.992 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.541 12.171 -7.800 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.725 13.124 -6.127 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.292 13.742 -5.329 1.00 0.00 H new ATOM 549 N TYR A 35 -0.334 10.311 -7.215 1.00 0.00 N ATOM 550 CA TYR A 35 0.023 9.009 -7.760 1.00 0.00 C ATOM 551 C TYR A 35 -0.479 7.894 -6.838 1.00 0.00 C ATOM 552 O TYR A 35 -0.150 6.732 -7.042 1.00 0.00 O ATOM 553 CB TYR A 35 1.540 8.902 -7.853 1.00 0.00 C ATOM 554 CG TYR A 35 2.121 8.544 -6.515 1.00 0.00 C ATOM 555 CD1 TYR A 35 1.843 9.332 -5.412 1.00 0.00 C ATOM 556 CD2 TYR A 35 2.875 7.399 -6.337 1.00 0.00 C ATOM 557 CE1 TYR A 35 2.308 9.005 -4.168 1.00 0.00 C ATOM 558 CE2 TYR A 35 3.344 7.052 -5.088 1.00 0.00 C ATOM 559 CZ TYR A 35 3.060 7.858 -4.001 1.00 0.00 C ATOM 560 OH TYR A 35 3.529 7.517 -2.752 1.00 0.00 O ATOM 0 H TYR A 35 0.455 10.831 -6.830 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.432 8.906 -8.745 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.813 8.147 -8.590 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.958 9.848 -8.197 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.246 10.224 -5.536 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.099 6.770 -7.186 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.089 9.639 -3.322 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.931 6.154 -4.959 1.00 0.00 H new ATOM 0 HH TYR A 35 4.380 7.039 -2.841 1.00 0.00 H new ATOM 570 N GLN A 36 -1.246 8.256 -5.803 1.00 0.00 N ATOM 571 CA GLN A 36 -1.763 7.281 -4.840 1.00 0.00 C ATOM 572 C GLN A 36 -2.256 6.020 -5.537 1.00 0.00 C ATOM 573 O GLN A 36 -2.245 4.932 -4.961 1.00 0.00 O ATOM 574 CB GLN A 36 -2.897 7.899 -4.020 1.00 0.00 C ATOM 575 CG GLN A 36 -2.498 9.173 -3.292 1.00 0.00 C ATOM 576 CD GLN A 36 -1.264 8.991 -2.430 1.00 0.00 C ATOM 577 OE1 GLN A 36 -0.882 7.868 -2.102 1.00 0.00 O ATOM 578 NE2 GLN A 36 -0.635 10.100 -2.058 1.00 0.00 N ATOM 0 H GLN A 36 -1.522 9.219 -5.612 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.945 7.004 -4.175 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -3.736 8.116 -4.681 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -3.247 7.168 -3.291 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.314 9.961 -4.022 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.327 9.505 -2.667 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.988 11.010 -2.354 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.201 10.042 -1.477 1.00 0.00 H new ATOM 587 N GLN A 37 -2.681 6.177 -6.782 1.00 0.00 N ATOM 588 CA GLN A 37 -3.174 5.052 -7.567 1.00 0.00 C ATOM 589 C GLN A 37 -2.037 4.097 -7.925 1.00 0.00 C ATOM 590 O GLN A 37 -2.272 2.926 -8.220 1.00 0.00 O ATOM 591 CB GLN A 37 -3.862 5.548 -8.839 1.00 0.00 C ATOM 592 CG GLN A 37 -5.303 5.980 -8.622 1.00 0.00 C ATOM 593 CD GLN A 37 -6.292 4.858 -8.871 1.00 0.00 C ATOM 594 OE1 GLN A 37 -7.054 4.478 -7.983 1.00 0.00 O ATOM 595 NE2 GLN A 37 -6.283 4.322 -10.086 1.00 0.00 N ATOM 0 H GLN A 37 -2.695 7.072 -7.271 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.901 4.511 -6.961 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.297 6.387 -9.244 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.838 4.756 -9.588 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.420 6.342 -7.601 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.532 6.815 -9.285 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.633 4.669 -10.792 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.926 3.563 -10.314 1.00 0.00 H new ATOM 604 N ASP A 38 -0.805 4.597 -7.886 1.00 0.00 N ATOM 605 CA ASP A 38 0.357 3.781 -8.192 1.00 0.00 C ATOM 606 C ASP A 38 0.954 3.212 -6.911 1.00 0.00 C ATOM 607 O ASP A 38 1.629 2.182 -6.929 1.00 0.00 O ATOM 608 CB ASP A 38 1.401 4.607 -8.946 1.00 0.00 C ATOM 609 CG ASP A 38 1.862 3.922 -10.217 1.00 0.00 C ATOM 610 OD1 ASP A 38 1.064 3.845 -11.174 1.00 0.00 O ATOM 611 OD2 ASP A 38 3.022 3.459 -10.254 1.00 0.00 O ATOM 0 H ASP A 38 -0.590 5.564 -7.645 1.00 0.00 H new ATOM 0 HA ASP A 38 0.045 2.952 -8.828 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.982 5.582 -9.192 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.260 4.784 -8.298 1.00 0.00 H new ATOM 616 N LEU A 39 0.687 3.885 -5.798 1.00 0.00 N ATOM 617 CA LEU A 39 1.177 3.448 -4.502 1.00 0.00 C ATOM 618 C LEU A 39 0.225 2.424 -3.895 1.00 0.00 C ATOM 619 O LEU A 39 0.631 1.588 -3.089 1.00 0.00 O ATOM 620 CB LEU A 39 1.328 4.652 -3.565 1.00 0.00 C ATOM 621 CG LEU A 39 1.579 4.315 -2.094 1.00 0.00 C ATOM 622 CD1 LEU A 39 2.315 5.456 -1.409 1.00 0.00 C ATOM 623 CD2 LEU A 39 0.267 4.021 -1.380 1.00 0.00 C ATOM 0 H LEU A 39 0.131 4.739 -5.770 1.00 0.00 H new ATOM 0 HA LEU A 39 2.152 2.980 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.152 5.268 -3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.424 5.258 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 39 2.202 3.422 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.487 5.202 -0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.272 5.621 -1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.715 6.364 -1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.467 3.784 -0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.382 4.895 -1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.225 3.173 -1.857 1.00 0.00 H new ATOM 635 N ASP A 40 -1.044 2.491 -4.291 1.00 0.00 N ATOM 636 CA ASP A 40 -2.046 1.563 -3.785 1.00 0.00 C ATOM 637 C ASP A 40 -2.136 0.315 -4.662 1.00 0.00 C ATOM 638 O ASP A 40 -2.872 -0.620 -4.348 1.00 0.00 O ATOM 639 CB ASP A 40 -3.413 2.246 -3.706 1.00 0.00 C ATOM 640 CG ASP A 40 -3.540 3.146 -2.492 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.938 2.643 -1.419 1.00 0.00 O ATOM 642 OD2 ASP A 40 -3.241 4.353 -2.612 1.00 0.00 O ATOM 0 H ASP A 40 -1.399 3.176 -4.958 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.742 1.256 -2.784 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.575 2.834 -4.609 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.194 1.487 -3.675 1.00 0.00 H new ATOM 647 N ARG A 41 -1.378 0.295 -5.757 1.00 0.00 N ATOM 648 CA ARG A 41 -1.375 -0.853 -6.654 1.00 0.00 C ATOM 649 C ARG A 41 -0.127 -1.695 -6.423 1.00 0.00 C ATOM 650 O ARG A 41 -0.146 -2.914 -6.591 1.00 0.00 O ATOM 651 CB ARG A 41 -1.448 -0.399 -8.115 1.00 0.00 C ATOM 652 CG ARG A 41 -0.193 0.308 -8.599 1.00 0.00 C ATOM 653 CD ARG A 41 -0.307 0.707 -10.062 1.00 0.00 C ATOM 654 NE ARG A 41 0.996 0.756 -10.720 1.00 0.00 N ATOM 655 CZ ARG A 41 1.771 -0.309 -10.910 1.00 0.00 C ATOM 656 NH1 ARG A 41 1.378 -1.507 -10.495 1.00 0.00 N ATOM 657 NH2 ARG A 41 2.942 -0.176 -11.517 1.00 0.00 N ATOM 0 H ARG A 41 -0.762 1.057 -6.041 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.255 -1.460 -6.441 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.632 -1.268 -8.747 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.300 0.269 -8.236 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.017 1.196 -7.991 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.669 -0.346 -8.465 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.949 -0.004 -10.582 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.787 1.683 -10.135 1.00 0.00 H new ATOM 0 HE ARG A 41 1.332 1.660 -11.053 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.478 -1.615 -10.028 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.976 -2.320 -10.643 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.249 0.742 -11.838 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.536 -0.992 -11.663 1.00 0.00 H new ATOM 671 N GLU A 42 0.954 -1.035 -6.018 1.00 0.00 N ATOM 672 CA GLU A 42 2.206 -1.725 -5.744 1.00 0.00 C ATOM 673 C GLU A 42 2.189 -2.303 -4.334 1.00 0.00 C ATOM 674 O GLU A 42 2.850 -3.303 -4.054 1.00 0.00 O ATOM 675 CB GLU A 42 3.390 -0.771 -5.908 1.00 0.00 C ATOM 676 CG GLU A 42 4.731 -1.480 -6.012 1.00 0.00 C ATOM 677 CD GLU A 42 5.875 -0.644 -5.474 1.00 0.00 C ATOM 678 OE1 GLU A 42 5.827 0.596 -5.624 1.00 0.00 O ATOM 679 OE2 GLU A 42 6.821 -1.228 -4.903 1.00 0.00 O ATOM 0 H GLU A 42 0.986 -0.026 -5.873 1.00 0.00 H new ATOM 0 HA GLU A 42 2.316 -2.541 -6.459 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.238 -0.166 -6.802 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.415 -0.086 -5.060 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.684 -2.421 -5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.927 -1.729 -7.055 1.00 0.00 H new ATOM 686 N LEU A 43 1.419 -1.673 -3.450 1.00 0.00 N ATOM 687 CA LEU A 43 1.309 -2.135 -2.074 1.00 0.00 C ATOM 688 C LEU A 43 0.398 -3.359 -1.991 1.00 0.00 C ATOM 689 O LEU A 43 0.457 -4.122 -1.028 1.00 0.00 O ATOM 690 CB LEU A 43 0.803 -1.000 -1.171 1.00 0.00 C ATOM 691 CG LEU A 43 -0.697 -1.004 -0.844 1.00 0.00 C ATOM 692 CD1 LEU A 43 -1.076 0.264 -0.096 1.00 0.00 C ATOM 693 CD2 LEU A 43 -1.531 -1.141 -2.109 1.00 0.00 C ATOM 0 H LEU A 43 0.865 -0.844 -3.664 1.00 0.00 H new ATOM 0 HA LEU A 43 2.297 -2.432 -1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.357 -1.037 -0.233 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.046 -0.050 -1.648 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.904 -1.864 -0.207 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.142 0.248 0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.509 0.321 0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.849 1.133 -0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.589 -1.141 -1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.321 -0.304 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.281 -2.076 -2.610 1.00 0.00 H new ATOM 705 N PHE A 44 -0.436 -3.547 -3.013 1.00 0.00 N ATOM 706 CA PHE A 44 -1.342 -4.685 -3.052 1.00 0.00 C ATOM 707 C PHE A 44 -0.556 -5.966 -3.316 1.00 0.00 C ATOM 708 O PHE A 44 -0.953 -7.050 -2.887 1.00 0.00 O ATOM 709 CB PHE A 44 -2.428 -4.461 -4.119 1.00 0.00 C ATOM 710 CG PHE A 44 -2.540 -5.555 -5.146 1.00 0.00 C ATOM 711 CD1 PHE A 44 -2.991 -6.817 -4.790 1.00 0.00 C ATOM 712 CD2 PHE A 44 -2.197 -5.319 -6.467 1.00 0.00 C ATOM 713 CE1 PHE A 44 -3.095 -7.822 -5.733 1.00 0.00 C ATOM 714 CE2 PHE A 44 -2.299 -6.319 -7.415 1.00 0.00 C ATOM 715 CZ PHE A 44 -2.749 -7.573 -7.047 1.00 0.00 C ATOM 0 H PHE A 44 -0.500 -2.927 -3.820 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.839 -4.786 -2.087 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.391 -4.351 -3.620 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.225 -3.521 -4.631 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.264 -7.017 -3.764 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.845 -4.341 -6.760 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.446 -8.801 -5.443 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.028 -6.121 -8.441 1.00 0.00 H new ATOM 0 HZ PHE A 44 -2.830 -8.357 -7.786 1.00 0.00 H new ATOM 725 N LYS A 45 0.568 -5.831 -4.015 1.00 0.00 N ATOM 726 CA LYS A 45 1.413 -6.975 -4.326 1.00 0.00 C ATOM 727 C LYS A 45 1.910 -7.638 -3.045 1.00 0.00 C ATOM 728 O LYS A 45 2.187 -8.837 -3.023 1.00 0.00 O ATOM 729 CB LYS A 45 2.604 -6.539 -5.184 1.00 0.00 C ATOM 730 CG LYS A 45 2.258 -6.355 -6.652 1.00 0.00 C ATOM 731 CD LYS A 45 3.496 -6.447 -7.531 1.00 0.00 C ATOM 732 CE LYS A 45 3.426 -5.472 -8.695 1.00 0.00 C ATOM 733 NZ LYS A 45 4.667 -5.499 -9.518 1.00 0.00 N ATOM 0 H LYS A 45 0.912 -4.941 -4.375 1.00 0.00 H new ATOM 0 HA LYS A 45 0.819 -7.697 -4.886 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.000 -5.602 -4.792 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.397 -7.282 -5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.538 -7.115 -6.955 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.779 -5.386 -6.796 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.384 -6.239 -6.934 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.599 -7.463 -7.912 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.569 -5.717 -9.322 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.265 -4.463 -8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.579 -4.820 -10.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.482 -5.241 -8.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.808 -6.455 -9.903 1.00 0.00 H new ATOM 747 N LEU A 46 2.018 -6.850 -1.976 1.00 0.00 N ATOM 748 CA LEU A 46 2.476 -7.364 -0.693 1.00 0.00 C ATOM 749 C LEU A 46 1.556 -8.472 -0.197 1.00 0.00 C ATOM 750 O LEU A 46 2.007 -9.569 0.131 1.00 0.00 O ATOM 751 CB LEU A 46 2.541 -6.236 0.337 1.00 0.00 C ATOM 752 CG LEU A 46 3.954 -5.782 0.707 1.00 0.00 C ATOM 753 CD1 LEU A 46 4.697 -5.297 -0.526 1.00 0.00 C ATOM 754 CD2 LEU A 46 3.900 -4.693 1.768 1.00 0.00 C ATOM 0 H LEU A 46 1.794 -5.855 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 46 3.475 -7.778 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.989 -5.379 -0.049 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.031 -6.562 1.243 1.00 0.00 H new ATOM 0 HG LEU A 46 4.496 -6.634 1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.700 -4.978 -0.244 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.764 -6.107 -1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.160 -4.458 -0.968 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.913 -4.381 2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.342 -3.839 1.385 1.00 0.00 H new ATOM 0 HD23 LEU A 46 3.406 -5.078 2.660 1.00 0.00 H new ATOM 766 N LYS A 47 0.260 -8.177 -0.146 1.00 0.00 N ATOM 767 CA LYS A 47 -0.730 -9.147 0.312 1.00 0.00 C ATOM 768 C LYS A 47 -0.551 -10.490 -0.392 1.00 0.00 C ATOM 769 O LYS A 47 -0.859 -11.541 0.169 1.00 0.00 O ATOM 770 CB LYS A 47 -2.145 -8.616 0.071 1.00 0.00 C ATOM 771 CG LYS A 47 -2.677 -7.762 1.210 1.00 0.00 C ATOM 772 CD LYS A 47 -3.776 -6.824 0.737 1.00 0.00 C ATOM 773 CE LYS A 47 -3.722 -5.492 1.466 1.00 0.00 C ATOM 774 NZ LYS A 47 -4.531 -4.448 0.777 1.00 0.00 N ATOM 0 H LYS A 47 -0.129 -7.274 -0.416 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.582 -9.298 1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.152 -8.028 -0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.818 -9.459 -0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.062 -8.407 2.000 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.862 -7.181 1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.677 -6.657 -0.336 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.748 -7.290 0.899 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.088 -5.621 2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.686 -5.160 1.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.921 -3.642 0.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.944 -4.845 -0.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.293 -4.127 1.408 1.00 0.00 H new ATOM 788 N GLN A 48 -0.046 -10.445 -1.620 1.00 0.00 N ATOM 789 CA GLN A 48 0.178 -11.659 -2.396 1.00 0.00 C ATOM 790 C GLN A 48 1.448 -12.365 -1.936 1.00 0.00 C ATOM 791 O GLN A 48 1.507 -13.594 -1.900 1.00 0.00 O ATOM 792 CB GLN A 48 0.273 -11.328 -3.887 1.00 0.00 C ATOM 793 CG GLN A 48 -0.897 -10.507 -4.404 1.00 0.00 C ATOM 794 CD GLN A 48 -2.044 -11.368 -4.892 1.00 0.00 C ATOM 795 OE1 GLN A 48 -1.878 -12.195 -5.789 1.00 0.00 O ATOM 796 NE2 GLN A 48 -3.219 -11.178 -4.302 1.00 0.00 N ATOM 0 H GLN A 48 0.215 -9.583 -2.099 1.00 0.00 H new ATOM 0 HA GLN A 48 -0.668 -12.327 -2.236 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.198 -10.782 -4.071 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.333 -12.257 -4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.253 -9.850 -3.611 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -0.556 -9.868 -5.218 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.312 -10.482 -3.563 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.028 -11.729 -4.588 1.00 0.00 H new ATOM 805 N MET A 49 2.459 -11.580 -1.578 1.00 0.00 N ATOM 806 CA MET A 49 3.723 -12.135 -1.109 1.00 0.00 C ATOM 807 C MET A 49 3.579 -12.635 0.321 1.00 0.00 C ATOM 808 O MET A 49 4.180 -13.638 0.706 1.00 0.00 O ATOM 809 CB MET A 49 4.845 -11.090 -1.182 1.00 0.00 C ATOM 810 CG MET A 49 4.634 -10.026 -2.247 1.00 0.00 C ATOM 811 SD MET A 49 6.183 -9.321 -2.841 1.00 0.00 S ATOM 812 CE MET A 49 5.763 -7.580 -2.893 1.00 0.00 C ATOM 0 H MET A 49 2.428 -10.561 -1.604 1.00 0.00 H new ATOM 0 HA MET A 49 3.986 -12.970 -1.759 1.00 0.00 H new ATOM 0 HB2 MET A 49 4.937 -10.604 -0.211 1.00 0.00 H new ATOM 0 HB3 MET A 49 5.789 -11.599 -1.375 1.00 0.00 H new ATOM 0 HG2 MET A 49 4.092 -10.461 -3.087 1.00 0.00 H new ATOM 0 HG3 MET A 49 4.009 -9.230 -1.841 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.038 -7.168 -3.864 1.00 0.00 H new ATOM 0 HE2 MET A 49 4.691 -7.460 -2.738 1.00 0.00 H new ATOM 0 HE3 MET A 49 6.305 -7.051 -2.109 1.00 0.00 H new ATOM 822 N TYR A 50 2.773 -11.926 1.105 1.00 0.00 N ATOM 823 CA TYR A 50 2.541 -12.293 2.495 1.00 0.00 C ATOM 824 C TYR A 50 1.713 -13.571 2.588 1.00 0.00 C ATOM 825 O TYR A 50 1.844 -14.340 3.540 1.00 0.00 O ATOM 826 CB TYR A 50 1.832 -11.157 3.232 1.00 0.00 C ATOM 827 CG TYR A 50 2.765 -10.053 3.670 1.00 0.00 C ATOM 828 CD1 TYR A 50 3.622 -10.230 4.750 1.00 0.00 C ATOM 829 CD2 TYR A 50 2.793 -8.835 3.004 1.00 0.00 C ATOM 830 CE1 TYR A 50 4.479 -9.225 5.152 1.00 0.00 C ATOM 831 CE2 TYR A 50 3.647 -7.825 3.400 1.00 0.00 C ATOM 832 CZ TYR A 50 4.488 -8.024 4.475 1.00 0.00 C ATOM 833 OH TYR A 50 5.341 -7.020 4.872 1.00 0.00 O ATOM 0 H TYR A 50 2.270 -11.093 0.800 1.00 0.00 H new ATOM 0 HA TYR A 50 3.508 -12.473 2.965 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.063 -10.737 2.584 1.00 0.00 H new ATOM 0 HB3 TYR A 50 1.324 -11.562 4.107 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.617 -11.169 5.283 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.136 -8.675 2.162 1.00 0.00 H new ATOM 0 HE1 TYR A 50 5.139 -9.379 5.993 1.00 0.00 H new ATOM 0 HE2 TYR A 50 3.656 -6.884 2.871 1.00 0.00 H new ATOM 0 HH TYR A 50 5.223 -6.241 4.289 1.00 0.00 H new ATOM 843 N GLY A 51 0.858 -13.792 1.593 1.00 0.00 N ATOM 844 CA GLY A 51 0.022 -14.977 1.583 1.00 0.00 C ATOM 845 C GLY A 51 0.808 -16.241 1.296 1.00 0.00 C ATOM 846 O GLY A 51 0.430 -17.328 1.730 1.00 0.00 O ATOM 0 H GLY A 51 0.730 -13.171 0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -0.476 -15.074 2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.759 -14.860 0.831 1.00 0.00 H new ATOM 850 N LYS A 52 1.906 -16.098 0.559 1.00 0.00 N ATOM 851 CA LYS A 52 2.747 -17.239 0.214 1.00 0.00 C ATOM 852 C LYS A 52 3.996 -17.281 1.088 1.00 0.00 C ATOM 853 O LYS A 52 4.468 -18.354 1.463 1.00 0.00 O ATOM 854 CB LYS A 52 3.146 -17.175 -1.261 1.00 0.00 C ATOM 855 CG LYS A 52 2.085 -17.722 -2.202 1.00 0.00 C ATOM 856 CD LYS A 52 2.281 -19.206 -2.461 1.00 0.00 C ATOM 857 CE LYS A 52 1.761 -19.606 -3.833 1.00 0.00 C ATOM 858 NZ LYS A 52 2.408 -20.851 -4.331 1.00 0.00 N ATOM 0 H LYS A 52 2.233 -15.205 0.190 1.00 0.00 H new ATOM 0 HA LYS A 52 2.172 -18.148 0.391 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.357 -16.139 -1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 52 4.070 -17.735 -1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.097 -17.554 -1.774 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.120 -17.179 -3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.340 -19.453 -2.386 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.765 -19.782 -1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.682 -19.752 -3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.941 -18.796 -4.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.026 -21.090 -5.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.435 -20.704 -4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.215 -21.631 -3.670 1.00 0.00 H new ATOM 872 N ALA A 53 4.527 -16.106 1.410 1.00 0.00 N ATOM 873 CA ALA A 53 5.721 -16.009 2.239 1.00 0.00 C ATOM 874 C ALA A 53 5.464 -16.551 3.641 1.00 0.00 C ATOM 875 O ALA A 53 5.951 -17.623 4.002 1.00 0.00 O ATOM 876 CB ALA A 53 6.198 -14.566 2.309 1.00 0.00 C ATOM 0 H ALA A 53 4.149 -15.208 1.109 1.00 0.00 H new ATOM 0 HA ALA A 53 6.501 -16.617 1.781 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.091 -14.508 2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.432 -14.211 1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.414 -13.944 2.740 1.00 0.00 H new ATOM 882 N ASP A 54 4.696 -15.803 4.427 1.00 0.00 N ATOM 883 CA ASP A 54 4.376 -16.210 5.791 1.00 0.00 C ATOM 884 C ASP A 54 5.643 -16.350 6.627 1.00 0.00 C ATOM 885 O ASP A 54 6.279 -17.404 6.638 1.00 0.00 O ATOM 886 CB ASP A 54 3.607 -17.532 5.784 1.00 0.00 C ATOM 887 CG ASP A 54 3.145 -17.941 7.169 1.00 0.00 C ATOM 888 OD1 ASP A 54 2.560 -17.091 7.875 1.00 0.00 O ATOM 889 OD2 ASP A 54 3.370 -19.108 7.550 1.00 0.00 O ATOM 0 H ASP A 54 4.284 -14.914 4.144 1.00 0.00 H new ATOM 0 HA ASP A 54 3.751 -15.437 6.237 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.742 -17.442 5.127 1.00 0.00 H new ATOM 0 HB3 ASP A 54 4.241 -18.316 5.370 1.00 0.00 H new ATOM 894 N MET A 55 6.007 -15.279 7.325 1.00 0.00 N ATOM 895 CA MET A 55 7.201 -15.281 8.162 1.00 0.00 C ATOM 896 C MET A 55 8.453 -15.508 7.321 1.00 0.00 C ATOM 897 O MET A 55 9.361 -16.235 7.722 1.00 0.00 O ATOM 898 CB MET A 55 7.092 -16.362 9.240 1.00 0.00 C ATOM 899 CG MET A 55 7.939 -16.080 10.471 1.00 0.00 C ATOM 900 SD MET A 55 7.812 -17.381 11.714 1.00 0.00 S ATOM 901 CE MET A 55 6.054 -17.349 12.059 1.00 0.00 C ATOM 0 H MET A 55 5.492 -14.399 7.327 1.00 0.00 H new ATOM 0 HA MET A 55 7.280 -14.306 8.643 1.00 0.00 H new ATOM 0 HB2 MET A 55 6.049 -16.459 9.541 1.00 0.00 H new ATOM 0 HB3 MET A 55 7.392 -17.320 8.814 1.00 0.00 H new ATOM 0 HG2 MET A 55 8.981 -15.969 10.172 1.00 0.00 H new ATOM 0 HG3 MET A 55 7.630 -15.132 10.910 1.00 0.00 H new ATOM 0 HE1 MET A 55 5.866 -17.802 13.033 1.00 0.00 H new ATOM 0 HE2 MET A 55 5.703 -16.317 12.065 1.00 0.00 H new ATOM 0 HE3 MET A 55 5.522 -17.909 11.290 1.00 0.00 H new ATOM 911 N ASN A 56 8.493 -14.881 6.149 1.00 0.00 N ATOM 912 CA ASN A 56 9.633 -15.015 5.249 1.00 0.00 C ATOM 913 C ASN A 56 10.130 -13.649 4.788 1.00 0.00 C ATOM 914 O ASN A 56 11.333 -13.385 4.781 1.00 0.00 O ATOM 915 CB ASN A 56 9.255 -15.868 4.037 1.00 0.00 C ATOM 916 CG ASN A 56 10.449 -16.583 3.437 1.00 0.00 C ATOM 917 OD1 ASN A 56 11.000 -16.153 2.423 1.00 0.00 O ATOM 918 ND2 ASN A 56 10.857 -17.681 4.063 1.00 0.00 N ATOM 0 H ASN A 56 7.750 -14.276 5.801 1.00 0.00 H new ATOM 0 HA ASN A 56 10.437 -15.507 5.796 1.00 0.00 H new ATOM 0 HB2 ASN A 56 8.506 -16.603 4.333 1.00 0.00 H new ATOM 0 HB3 ASN A 56 8.796 -15.233 3.279 1.00 0.00 H new ATOM 0 HD21 ASN A 56 11.657 -18.204 3.706 1.00 0.00 H new ATOM 0 HD22 ASN A 56 10.371 -18.001 4.900 1.00 0.00 H new ATOM 925 N THR A 57 9.198 -12.782 4.403 1.00 0.00 N ATOM 926 CA THR A 57 9.546 -11.443 3.939 1.00 0.00 C ATOM 927 C THR A 57 9.273 -10.396 5.016 1.00 0.00 C ATOM 928 O THR A 57 9.159 -9.207 4.719 1.00 0.00 O ATOM 929 CB THR A 57 8.763 -11.102 2.668 1.00 0.00 C ATOM 930 OG1 THR A 57 9.308 -9.957 2.036 1.00 0.00 O ATOM 931 CG2 THR A 57 7.294 -10.831 2.919 1.00 0.00 C ATOM 0 H THR A 57 8.198 -12.982 4.403 1.00 0.00 H new ATOM 0 HA THR A 57 10.613 -11.433 3.717 1.00 0.00 H new ATOM 0 HB THR A 57 8.848 -11.984 2.034 1.00 0.00 H new ATOM 0 HG1 THR A 57 9.496 -9.270 2.709 1.00 0.00 H new ATOM 0 HG21 THR A 57 6.801 -10.596 1.976 1.00 0.00 H new ATOM 0 HG22 THR A 57 6.831 -11.714 3.360 1.00 0.00 H new ATOM 0 HG23 THR A 57 7.191 -9.988 3.602 1.00 0.00 H new ATOM 939 N PHE A 58 9.169 -10.842 6.267 1.00 0.00 N ATOM 940 CA PHE A 58 8.907 -9.938 7.386 1.00 0.00 C ATOM 941 C PHE A 58 9.819 -8.713 7.330 1.00 0.00 C ATOM 942 O PHE A 58 11.003 -8.797 7.656 1.00 0.00 O ATOM 943 CB PHE A 58 9.104 -10.674 8.714 1.00 0.00 C ATOM 944 CG PHE A 58 7.844 -11.295 9.253 1.00 0.00 C ATOM 945 CD1 PHE A 58 6.882 -11.806 8.396 1.00 0.00 C ATOM 946 CD2 PHE A 58 7.624 -11.365 10.620 1.00 0.00 C ATOM 947 CE1 PHE A 58 5.725 -12.377 8.892 1.00 0.00 C ATOM 948 CE2 PHE A 58 6.469 -11.935 11.121 1.00 0.00 C ATOM 949 CZ PHE A 58 5.518 -12.442 10.256 1.00 0.00 C ATOM 0 H PHE A 58 9.262 -11.823 6.531 1.00 0.00 H new ATOM 0 HA PHE A 58 7.874 -9.598 7.311 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.854 -11.453 8.580 1.00 0.00 H new ATOM 0 HB3 PHE A 58 9.499 -9.975 9.452 1.00 0.00 H new ATOM 0 HD1 PHE A 58 7.038 -11.757 7.328 1.00 0.00 H new ATOM 0 HD2 PHE A 58 8.363 -10.970 11.301 1.00 0.00 H new ATOM 0 HE1 PHE A 58 4.983 -12.772 8.213 1.00 0.00 H new ATOM 0 HE2 PHE A 58 6.310 -11.984 12.188 1.00 0.00 H new ATOM 0 HZ PHE A 58 4.615 -12.888 10.646 1.00 0.00 H new ATOM 959 N PRO A 59 9.281 -7.553 6.910 1.00 0.00 N ATOM 960 CA PRO A 59 10.054 -6.319 6.811 1.00 0.00 C ATOM 961 C PRO A 59 10.127 -5.567 8.135 1.00 0.00 C ATOM 962 O PRO A 59 11.210 -5.188 8.583 1.00 0.00 O ATOM 963 CB PRO A 59 9.274 -5.514 5.774 1.00 0.00 C ATOM 964 CG PRO A 59 7.854 -5.952 5.927 1.00 0.00 C ATOM 965 CD PRO A 59 7.878 -7.353 6.496 1.00 0.00 C ATOM 0 HA PRO A 59 11.094 -6.502 6.541 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.377 -4.443 5.948 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.640 -5.710 4.766 1.00 0.00 H new ATOM 0 HG2 PRO A 59 7.312 -5.277 6.589 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.340 -5.936 4.966 1.00 0.00 H new ATOM 0 HD2 PRO A 59 7.196 -7.451 7.340 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.573 -8.090 5.753 1.00 0.00 H new ATOM 973 N ASN A 60 8.968 -5.356 8.755 1.00 0.00 N ATOM 974 CA ASN A 60 8.886 -4.647 10.032 1.00 0.00 C ATOM 975 C ASN A 60 7.453 -4.205 10.306 1.00 0.00 C ATOM 976 O ASN A 60 7.034 -4.103 11.460 1.00 0.00 O ATOM 977 CB ASN A 60 9.814 -3.427 10.041 1.00 0.00 C ATOM 978 CG ASN A 60 11.069 -3.661 10.857 1.00 0.00 C ATOM 979 OD1 ASN A 60 12.184 -3.586 10.340 1.00 0.00 O ATOM 980 ND2 ASN A 60 10.894 -3.948 12.142 1.00 0.00 N ATOM 0 H ASN A 60 8.067 -5.668 8.392 1.00 0.00 H new ATOM 0 HA ASN A 60 9.204 -5.333 10.817 1.00 0.00 H new ATOM 0 HB2 ASN A 60 10.091 -3.177 9.017 1.00 0.00 H new ATOM 0 HB3 ASN A 60 9.277 -2.568 10.444 1.00 0.00 H new ATOM 0 HD21 ASN A 60 11.702 -4.116 12.742 1.00 0.00 H new ATOM 0 HD22 ASN A 60 9.952 -4.000 12.529 1.00 0.00 H new ATOM 987 N PHE A 61 6.707 -3.941 9.238 1.00 0.00 N ATOM 988 CA PHE A 61 5.319 -3.506 9.365 1.00 0.00 C ATOM 989 C PHE A 61 4.442 -4.642 9.881 1.00 0.00 C ATOM 990 O PHE A 61 3.948 -4.593 11.006 1.00 0.00 O ATOM 991 CB PHE A 61 4.777 -3.002 8.022 1.00 0.00 C ATOM 992 CG PHE A 61 5.818 -2.371 7.139 1.00 0.00 C ATOM 993 CD1 PHE A 61 6.281 -1.091 7.397 1.00 0.00 C ATOM 994 CD2 PHE A 61 6.329 -3.060 6.052 1.00 0.00 C ATOM 995 CE1 PHE A 61 7.238 -0.511 6.586 1.00 0.00 C ATOM 996 CE2 PHE A 61 7.285 -2.485 5.237 1.00 0.00 C ATOM 997 CZ PHE A 61 7.741 -1.208 5.505 1.00 0.00 C ATOM 0 H PHE A 61 7.039 -4.020 8.277 1.00 0.00 H new ATOM 0 HA PHE A 61 5.294 -2.686 10.082 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.322 -3.837 7.489 1.00 0.00 H new ATOM 0 HB3 PHE A 61 3.987 -2.275 8.211 1.00 0.00 H new ATOM 0 HD1 PHE A 61 5.890 -0.541 8.240 1.00 0.00 H new ATOM 0 HD2 PHE A 61 5.976 -4.058 5.839 1.00 0.00 H new ATOM 0 HE1 PHE A 61 7.592 0.487 6.798 1.00 0.00 H new ATOM 0 HE2 PHE A 61 7.675 -3.032 4.392 1.00 0.00 H new ATOM 0 HZ PHE A 61 8.489 -0.756 4.870 1.00 0.00 H new