USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 443 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 56 SER OG : rot 46:sc= 1.16 USER MOD Set 1.2: A 60 HIS : no HE2:sc= -1.66 K(o=-0.5,f=-2.6!) USER MOD Set 2.1: A 47 ASN : amide:sc= 1.5 K(o=2.4,f=-4.2!) USER MOD Set 2.2: A 49 THR OG1 : rot -169:sc= 0.858 USER MOD Set 3.1: A 2 THR OG1 : rot 144:sc= 2.15 USER MOD Set 3.2: A 5 GLN : amide:sc= 1 K(o=3.2,f=1.2) USER MOD Single : A 1 LEU N :NH3+ 133:sc= -0.225 (180deg=-1.71!) USER MOD Single : A 3 LYS NZ :NH3+ 168:sc= 0.442 (180deg=0.309) USER MOD Single : A 9 SER OG : rot 56:sc= 1.12 USER MOD Single : A 10 HIS : no HD1:sc=-0.00498 X(o=-0.005,f=-0.028) USER MOD Single : A 15 HIS : no HE2:sc= 0.669 K(o=0.67,f=-4.2!) USER MOD Single : A 18 SER OG : rot 76:sc= 1.28 USER MOD Single : A 22 LYS NZ :NH3+ 175:sc= 0.263 (180deg=0.256) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 28 ASN : amide:sc= 0.892 K(o=0.89,f=-0.63) USER MOD Single : A 29 TYR OH : rot -14:sc= 0.113 USER MOD Single : A 33 GLN : amide:sc= 2.82 K(o=2.8,f=-6.6!) USER MOD Single : A 35 TYR OH : rot -20:sc= 1.21 USER MOD Single : A 37 SER OG : rot -155:sc= 0.885 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 54 THR OG1 : rot -79:sc= 2.17 USER MOD Single : A 59 HIS : no HD1:sc= -0.288 X(o=-0.29,f=-0.29) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.631 10.051 1.564 1.00 0.00 N ATOM 2 CA LEU A 1 14.422 9.487 0.973 1.00 0.00 C ATOM 3 C LEU A 1 13.244 9.531 1.965 1.00 0.00 C ATOM 4 O LEU A 1 13.429 9.800 3.151 1.00 0.00 O ATOM 5 CB LEU A 1 14.728 8.084 0.401 1.00 0.00 C ATOM 6 CG LEU A 1 14.772 6.900 1.394 1.00 0.00 C ATOM 7 CD1 LEU A 1 15.184 5.622 0.657 1.00 0.00 C ATOM 8 CD2 LEU A 1 15.756 7.090 2.554 1.00 0.00 C ATOM 0 H1 LEU A 1 16.435 9.416 1.383 1.00 0.00 H new ATOM 0 H2 LEU A 1 15.823 10.981 1.141 1.00 0.00 H new ATOM 0 H3 LEU A 1 15.498 10.158 2.590 1.00 0.00 H new ATOM 0 HA LEU A 1 14.097 10.098 0.131 1.00 0.00 H new ATOM 0 HB2 LEU A 1 13.977 7.859 -0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 1 15.691 8.131 -0.108 1.00 0.00 H new ATOM 0 HG LEU A 1 13.767 6.837 1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 1 15.214 4.790 1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 1 14.461 5.406 -0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 1 16.171 5.759 0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 1 15.726 6.215 3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 1 16.764 7.214 2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 1 15.479 7.976 3.125 1.00 0.00 H new ATOM 20 N THR A 2 12.021 9.301 1.476 1.00 0.00 N ATOM 21 CA THR A 2 10.783 9.405 2.258 1.00 0.00 C ATOM 22 C THR A 2 10.466 8.125 3.036 1.00 0.00 C ATOM 23 O THR A 2 10.962 7.051 2.706 1.00 0.00 O ATOM 24 CB THR A 2 9.582 9.709 1.347 1.00 0.00 C ATOM 25 OG1 THR A 2 9.481 8.704 0.363 1.00 0.00 O ATOM 26 CG2 THR A 2 9.681 11.073 0.664 1.00 0.00 C ATOM 0 H THR A 2 11.860 9.032 0.505 1.00 0.00 H new ATOM 0 HA THR A 2 10.949 10.218 2.965 1.00 0.00 H new ATOM 0 HB THR A 2 8.695 9.730 1.980 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.536 8.519 0.180 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.805 11.229 0.035 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.729 11.856 1.421 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.580 11.107 0.049 1.00 0.00 H new ATOM 34 N LYS A 3 9.536 8.206 3.999 1.00 0.00 N ATOM 35 CA LYS A 3 8.997 7.056 4.743 1.00 0.00 C ATOM 36 C LYS A 3 8.497 5.927 3.826 1.00 0.00 C ATOM 37 O LYS A 3 8.758 4.753 4.087 1.00 0.00 O ATOM 38 CB LYS A 3 7.912 7.568 5.705 1.00 0.00 C ATOM 39 CG LYS A 3 7.387 6.458 6.623 1.00 0.00 C ATOM 40 CD LYS A 3 6.374 6.987 7.648 1.00 0.00 C ATOM 41 CE LYS A 3 5.548 5.853 8.267 1.00 0.00 C ATOM 42 NZ LYS A 3 6.394 4.829 8.909 1.00 0.00 N ATOM 0 H LYS A 3 9.127 9.094 4.290 1.00 0.00 H new ATOM 0 HA LYS A 3 9.800 6.596 5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.318 8.378 6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.085 7.984 5.130 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.919 5.680 6.020 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.224 5.995 7.146 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.901 7.525 8.436 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.707 7.701 7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.861 6.268 9.005 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.940 5.385 7.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.799 4.198 9.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.883 4.274 8.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.097 5.292 9.520 1.00 0.00 H new ATOM 56 N CYS A 4 7.826 6.277 2.721 1.00 0.00 N ATOM 57 CA CYS A 4 7.438 5.308 1.697 1.00 0.00 C ATOM 58 C CYS A 4 8.669 4.666 1.049 1.00 0.00 C ATOM 59 O CYS A 4 8.821 3.448 1.099 1.00 0.00 O ATOM 60 CB CYS A 4 6.514 5.957 0.660 1.00 0.00 C ATOM 61 SG CYS A 4 5.694 4.736 -0.392 1.00 0.00 S ATOM 0 H CYS A 4 7.540 7.234 2.516 1.00 0.00 H new ATOM 0 HA CYS A 4 6.877 4.506 2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.761 6.555 1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.093 6.639 0.037 1.00 0.00 H new ATOM 66 N GLN A 5 9.575 5.475 0.487 1.00 0.00 N ATOM 67 CA GLN A 5 10.791 4.989 -0.170 1.00 0.00 C ATOM 68 C GLN A 5 11.702 4.181 0.772 1.00 0.00 C ATOM 69 O GLN A 5 12.343 3.240 0.311 1.00 0.00 O ATOM 70 CB GLN A 5 11.539 6.175 -0.787 1.00 0.00 C ATOM 71 CG GLN A 5 10.811 6.747 -2.011 1.00 0.00 C ATOM 72 CD GLN A 5 11.473 8.034 -2.486 1.00 0.00 C ATOM 73 OE1 GLN A 5 12.252 8.059 -3.422 1.00 0.00 O ATOM 74 NE2 GLN A 5 11.187 9.146 -1.840 1.00 0.00 N ATOM 0 H GLN A 5 9.483 6.491 0.476 1.00 0.00 H new ATOM 0 HA GLN A 5 10.492 4.295 -0.956 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.656 6.958 -0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 5 12.541 5.859 -1.077 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.814 6.013 -2.817 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.768 6.941 -1.761 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.535 9.127 -1.056 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.618 10.026 -2.124 1.00 0.00 H new ATOM 83 N GLU A 6 11.726 4.486 2.075 1.00 0.00 N ATOM 84 CA GLU A 6 12.369 3.680 3.115 1.00 0.00 C ATOM 85 C GLU A 6 11.723 2.299 3.182 1.00 0.00 C ATOM 86 O GLU A 6 12.395 1.307 2.920 1.00 0.00 O ATOM 87 CB GLU A 6 12.261 4.365 4.487 1.00 0.00 C ATOM 88 CG GLU A 6 13.245 5.525 4.660 1.00 0.00 C ATOM 89 CD GLU A 6 13.075 6.208 6.018 1.00 0.00 C ATOM 90 OE1 GLU A 6 12.111 6.995 6.145 1.00 0.00 O ATOM 91 OE2 GLU A 6 13.912 5.937 6.906 1.00 0.00 O ATOM 0 H GLU A 6 11.284 5.328 2.444 1.00 0.00 H new ATOM 0 HA GLU A 6 13.424 3.577 2.859 1.00 0.00 H new ATOM 0 HB2 GLU A 6 11.245 4.736 4.622 1.00 0.00 H new ATOM 0 HB3 GLU A 6 12.438 3.627 5.269 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.266 5.155 4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.093 6.254 3.864 1.00 0.00 H new ATOM 98 N GLU A 7 10.425 2.218 3.494 1.00 0.00 N ATOM 99 CA GLU A 7 9.748 0.924 3.648 1.00 0.00 C ATOM 100 C GLU A 7 9.783 0.086 2.360 1.00 0.00 C ATOM 101 O GLU A 7 9.978 -1.125 2.426 1.00 0.00 O ATOM 102 CB GLU A 7 8.302 1.108 4.141 1.00 0.00 C ATOM 103 CG GLU A 7 8.177 1.181 5.672 1.00 0.00 C ATOM 104 CD GLU A 7 8.636 2.508 6.277 1.00 0.00 C ATOM 105 OE1 GLU A 7 9.863 2.673 6.453 1.00 0.00 O ATOM 106 OE2 GLU A 7 7.740 3.323 6.600 1.00 0.00 O ATOM 0 H GLU A 7 9.824 3.028 3.644 1.00 0.00 H new ATOM 0 HA GLU A 7 10.303 0.370 4.405 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.893 2.021 3.708 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.694 0.281 3.774 1.00 0.00 H new ATOM 0 HG2 GLU A 7 7.137 1.009 5.949 1.00 0.00 H new ATOM 0 HG3 GLU A 7 8.762 0.373 6.112 1.00 0.00 H new ATOM 113 N VAL A 8 9.649 0.726 1.194 1.00 0.00 N ATOM 114 CA VAL A 8 9.751 0.086 -0.125 1.00 0.00 C ATOM 115 C VAL A 8 11.188 -0.340 -0.456 1.00 0.00 C ATOM 116 O VAL A 8 11.392 -1.294 -1.203 1.00 0.00 O ATOM 117 CB VAL A 8 9.176 1.021 -1.199 1.00 0.00 C ATOM 118 CG1 VAL A 8 9.274 0.473 -2.630 1.00 0.00 C ATOM 119 CG2 VAL A 8 7.675 1.225 -0.943 1.00 0.00 C ATOM 0 H VAL A 8 9.462 1.727 1.138 1.00 0.00 H new ATOM 0 HA VAL A 8 9.162 -0.831 -0.104 1.00 0.00 H new ATOM 0 HB VAL A 8 9.767 1.934 -1.127 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.846 1.194 -3.326 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.320 0.302 -2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.726 -0.467 -2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.263 1.888 -1.704 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.165 0.263 -0.986 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.531 1.669 0.042 1.00 0.00 H new ATOM 129 N SER A 9 12.193 0.340 0.100 1.00 0.00 N ATOM 130 CA SER A 9 13.593 -0.119 0.052 1.00 0.00 C ATOM 131 C SER A 9 13.833 -1.293 1.013 1.00 0.00 C ATOM 132 O SER A 9 14.545 -2.232 0.665 1.00 0.00 O ATOM 133 CB SER A 9 14.579 1.005 0.397 1.00 0.00 C ATOM 134 OG SER A 9 14.430 2.097 -0.482 1.00 0.00 O ATOM 0 H SER A 9 12.066 1.222 0.596 1.00 0.00 H new ATOM 0 HA SER A 9 13.768 -0.444 -0.974 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.415 1.335 1.423 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.600 0.627 0.343 1.00 0.00 H new ATOM 0 HG SER A 9 13.501 2.408 -0.462 1.00 0.00 H new ATOM 140 N HIS A 10 13.265 -1.241 2.226 1.00 0.00 N ATOM 141 CA HIS A 10 13.416 -2.260 3.269 1.00 0.00 C ATOM 142 C HIS A 10 12.711 -3.579 2.919 1.00 0.00 C ATOM 143 O HIS A 10 13.279 -4.644 3.153 1.00 0.00 O ATOM 144 CB HIS A 10 12.909 -1.712 4.613 1.00 0.00 C ATOM 145 CG HIS A 10 13.636 -0.479 5.104 1.00 0.00 C ATOM 146 ND1 HIS A 10 14.948 -0.141 4.851 1.00 0.00 N ATOM 147 CD2 HIS A 10 13.094 0.523 5.864 1.00 0.00 C ATOM 148 CE1 HIS A 10 15.185 1.043 5.443 1.00 0.00 C ATOM 149 NE2 HIS A 10 14.087 1.483 6.074 1.00 0.00 N ATOM 0 H HIS A 10 12.670 -0.464 2.515 1.00 0.00 H new ATOM 0 HA HIS A 10 14.479 -2.490 3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 10 11.848 -1.479 4.519 1.00 0.00 H new ATOM 0 HB3 HIS A 10 12.998 -2.495 5.367 1.00 0.00 H new ATOM 0 HD2 HIS A 10 12.080 0.564 6.235 1.00 0.00 H new ATOM 0 HE1 HIS A 10 16.129 1.567 5.414 1.00 0.00 H new ATOM 0 HE2 HIS A 10 13.995 2.350 6.604 1.00 0.00 H new ATOM 157 N ILE A 11 11.496 -3.521 2.362 1.00 0.00 N ATOM 158 CA ILE A 11 10.805 -4.675 1.777 1.00 0.00 C ATOM 159 C ILE A 11 11.273 -4.820 0.321 1.00 0.00 C ATOM 160 O ILE A 11 10.894 -3.983 -0.495 1.00 0.00 O ATOM 161 CB ILE A 11 9.268 -4.498 1.830 1.00 0.00 C ATOM 162 CG1 ILE A 11 8.716 -4.272 3.255 1.00 0.00 C ATOM 163 CG2 ILE A 11 8.576 -5.711 1.177 1.00 0.00 C ATOM 164 CD1 ILE A 11 8.968 -5.428 4.229 1.00 0.00 C ATOM 0 H ILE A 11 10.957 -2.657 2.304 1.00 0.00 H new ATOM 0 HA ILE A 11 11.046 -5.571 2.349 1.00 0.00 H new ATOM 0 HB ILE A 11 9.043 -3.590 1.271 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.163 -3.366 3.664 1.00 0.00 H new ATOM 0 HG13 ILE A 11 7.642 -4.096 3.191 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.495 -5.579 1.218 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.892 -5.794 0.137 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.851 -6.619 1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 11 8.546 -5.181 5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 11 8.496 -6.334 3.848 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.041 -5.592 4.329 1.00 0.00 H new ATOM 176 N PRO A 12 12.074 -5.836 -0.051 1.00 0.00 N ATOM 177 CA PRO A 12 12.493 -6.021 -1.438 1.00 0.00 C ATOM 178 C PRO A 12 11.339 -6.527 -2.318 1.00 0.00 C ATOM 179 O PRO A 12 10.338 -7.047 -1.824 1.00 0.00 O ATOM 180 CB PRO A 12 13.631 -7.044 -1.360 1.00 0.00 C ATOM 181 CG PRO A 12 13.228 -7.916 -0.172 1.00 0.00 C ATOM 182 CD PRO A 12 12.593 -6.909 0.787 1.00 0.00 C ATOM 0 HA PRO A 12 12.810 -5.085 -1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 12 13.714 -7.626 -2.278 1.00 0.00 H new ATOM 0 HB3 PRO A 12 14.596 -6.563 -1.199 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.525 -8.696 -0.463 1.00 0.00 H new ATOM 0 HG3 PRO A 12 14.089 -8.413 0.275 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.795 -7.372 1.368 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.327 -6.530 1.498 1.00 0.00 H new ATOM 190 N ALA A 13 11.530 -6.482 -3.642 1.00 0.00 N ATOM 191 CA ALA A 13 10.603 -7.060 -4.622 1.00 0.00 C ATOM 192 C ALA A 13 10.360 -8.573 -4.418 1.00 0.00 C ATOM 193 O ALA A 13 9.337 -9.107 -4.842 1.00 0.00 O ATOM 194 CB ALA A 13 11.139 -6.769 -6.028 1.00 0.00 C ATOM 0 H ALA A 13 12.343 -6.037 -4.068 1.00 0.00 H new ATOM 0 HA ALA A 13 9.628 -6.593 -4.483 1.00 0.00 H new ATOM 0 HB1 ALA A 13 10.462 -7.192 -6.770 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.211 -5.691 -6.174 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.126 -7.217 -6.141 1.00 0.00 H new ATOM 200 N VAL A 14 11.268 -9.264 -3.718 1.00 0.00 N ATOM 201 CA VAL A 14 11.104 -10.638 -3.243 1.00 0.00 C ATOM 202 C VAL A 14 10.274 -10.605 -1.950 1.00 0.00 C ATOM 203 O VAL A 14 10.796 -10.790 -0.851 1.00 0.00 O ATOM 204 CB VAL A 14 12.471 -11.342 -3.072 1.00 0.00 C ATOM 205 CG1 VAL A 14 12.302 -12.833 -2.739 1.00 0.00 C ATOM 206 CG2 VAL A 14 13.310 -11.261 -4.359 1.00 0.00 C ATOM 0 H VAL A 14 12.170 -8.864 -3.459 1.00 0.00 H new ATOM 0 HA VAL A 14 10.567 -11.233 -3.982 1.00 0.00 H new ATOM 0 HB VAL A 14 12.973 -10.824 -2.254 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.283 -13.294 -2.626 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.743 -12.937 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.760 -13.327 -3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 14 14.264 -11.765 -4.204 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.772 -11.744 -5.175 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.489 -10.216 -4.611 1.00 0.00 H new ATOM 216 N HIS A 15 8.965 -10.372 -2.095 1.00 0.00 N ATOM 217 CA HIS A 15 7.981 -10.379 -1.001 1.00 0.00 C ATOM 218 C HIS A 15 6.979 -11.555 -1.136 1.00 0.00 C ATOM 219 O HIS A 15 5.778 -11.341 -1.332 1.00 0.00 O ATOM 220 CB HIS A 15 7.344 -8.981 -0.851 1.00 0.00 C ATOM 221 CG HIS A 15 6.552 -8.472 -2.033 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.185 -8.517 -2.173 1.00 0.00 N ATOM 223 CD2 HIS A 15 7.046 -7.779 -3.102 1.00 0.00 C ATOM 224 CE1 HIS A 15 4.867 -7.881 -3.312 1.00 0.00 C ATOM 225 NE2 HIS A 15 5.969 -7.409 -3.913 1.00 0.00 N ATOM 0 H HIS A 15 8.546 -10.167 -3.002 1.00 0.00 H new ATOM 0 HA HIS A 15 8.484 -10.575 -0.054 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.687 -8.997 0.019 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.138 -8.265 -0.638 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.529 -8.956 -1.527 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.086 -7.556 -3.288 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.863 -7.766 -3.692 1.00 0.00 H new ATOM 233 N PRO A 16 7.436 -12.822 -1.018 1.00 0.00 N ATOM 234 CA PRO A 16 6.628 -14.008 -1.311 1.00 0.00 C ATOM 235 C PRO A 16 5.385 -14.082 -0.419 1.00 0.00 C ATOM 236 O PRO A 16 5.484 -14.037 0.810 1.00 0.00 O ATOM 237 CB PRO A 16 7.559 -15.213 -1.133 1.00 0.00 C ATOM 238 CG PRO A 16 8.627 -14.700 -0.171 1.00 0.00 C ATOM 239 CD PRO A 16 8.759 -13.233 -0.571 1.00 0.00 C ATOM 0 HA PRO A 16 6.235 -13.980 -2.327 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.029 -16.072 -0.723 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.992 -15.529 -2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.322 -14.810 0.870 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.568 -15.238 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 16 9.093 -12.627 0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.496 -13.109 -1.365 1.00 0.00 H new ATOM 247 N GLY A 17 4.206 -14.104 -1.058 1.00 0.00 N ATOM 248 CA GLY A 17 2.884 -14.064 -0.417 1.00 0.00 C ATOM 249 C GLY A 17 2.675 -12.903 0.567 1.00 0.00 C ATOM 250 O GLY A 17 1.687 -12.915 1.311 1.00 0.00 O ATOM 0 H GLY A 17 4.145 -14.152 -2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.122 -14.004 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.725 -15.003 0.113 1.00 0.00 H new ATOM 254 N SER A 18 3.564 -11.902 0.551 1.00 0.00 N ATOM 255 CA SER A 18 3.705 -10.841 1.551 1.00 0.00 C ATOM 256 C SER A 18 3.393 -9.454 0.978 1.00 0.00 C ATOM 257 O SER A 18 3.381 -9.262 -0.240 1.00 0.00 O ATOM 258 CB SER A 18 5.134 -10.898 2.108 1.00 0.00 C ATOM 259 OG SER A 18 5.420 -12.175 2.654 1.00 0.00 O ATOM 0 H SER A 18 4.242 -11.807 -0.205 1.00 0.00 H new ATOM 0 HA SER A 18 2.980 -11.006 2.348 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.846 -10.671 1.314 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.259 -10.135 2.876 1.00 0.00 H new ATOM 0 HG SER A 18 5.575 -12.814 1.927 1.00 0.00 H new ATOM 265 N PHE A 19 3.119 -8.478 1.851 1.00 0.00 N ATOM 266 CA PHE A 19 2.823 -7.101 1.451 1.00 0.00 C ATOM 267 C PHE A 19 4.106 -6.321 1.124 1.00 0.00 C ATOM 268 O PHE A 19 5.147 -6.540 1.741 1.00 0.00 O ATOM 269 CB PHE A 19 2.039 -6.407 2.579 1.00 0.00 C ATOM 270 CG PHE A 19 1.781 -4.925 2.352 1.00 0.00 C ATOM 271 CD1 PHE A 19 1.005 -4.497 1.257 1.00 0.00 C ATOM 272 CD2 PHE A 19 2.359 -3.966 3.207 1.00 0.00 C ATOM 273 CE1 PHE A 19 0.825 -3.124 1.010 1.00 0.00 C ATOM 274 CE2 PHE A 19 2.164 -2.593 2.970 1.00 0.00 C ATOM 275 CZ PHE A 19 1.402 -2.170 1.866 1.00 0.00 C ATOM 0 H PHE A 19 3.097 -8.624 2.860 1.00 0.00 H new ATOM 0 HA PHE A 19 2.219 -7.122 0.544 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.082 -6.914 2.704 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.588 -6.528 3.513 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.547 -5.226 0.605 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.955 -4.286 4.049 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.242 -2.802 0.160 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.600 -1.863 3.636 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.261 -1.116 1.677 1.00 0.00 H new ATOM 285 N ARG A 20 3.994 -5.363 0.194 1.00 0.00 N ATOM 286 CA ARG A 20 5.003 -4.355 -0.136 1.00 0.00 C ATOM 287 C ARG A 20 4.287 -3.045 -0.501 1.00 0.00 C ATOM 288 O ARG A 20 3.377 -3.097 -1.334 1.00 0.00 O ATOM 289 CB ARG A 20 5.874 -4.867 -1.291 1.00 0.00 C ATOM 290 CG ARG A 20 7.022 -3.899 -1.603 1.00 0.00 C ATOM 291 CD ARG A 20 7.995 -4.532 -2.596 1.00 0.00 C ATOM 292 NE ARG A 20 9.240 -3.761 -2.663 1.00 0.00 N ATOM 293 CZ ARG A 20 9.860 -3.289 -3.731 1.00 0.00 C ATOM 294 NH1 ARG A 20 9.406 -3.490 -4.945 1.00 0.00 N ATOM 295 NH2 ARG A 20 10.959 -2.592 -3.573 1.00 0.00 N ATOM 0 H ARG A 20 3.153 -5.268 -0.376 1.00 0.00 H new ATOM 0 HA ARG A 20 5.657 -4.166 0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.281 -5.845 -1.035 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.258 -5.001 -2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.623 -2.972 -2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.547 -3.639 -0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.212 -5.558 -2.297 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.536 -4.578 -3.584 1.00 0.00 H new ATOM 0 HE ARG A 20 9.687 -3.563 -1.768 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.549 -4.025 -5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.910 -3.111 -5.747 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.324 -2.421 -2.636 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.449 -2.221 -4.387 1.00 0.00 H new ATOM 309 N PRO A 21 4.627 -1.892 0.109 1.00 0.00 N ATOM 310 CA PRO A 21 3.993 -0.625 -0.243 1.00 0.00 C ATOM 311 C PRO A 21 4.331 -0.131 -1.658 1.00 0.00 C ATOM 312 O PRO A 21 5.271 -0.603 -2.294 1.00 0.00 O ATOM 313 CB PRO A 21 4.457 0.401 0.797 1.00 0.00 C ATOM 314 CG PRO A 21 5.151 -0.410 1.888 1.00 0.00 C ATOM 315 CD PRO A 21 5.576 -1.702 1.195 1.00 0.00 C ATOM 0 HA PRO A 21 2.912 -0.764 -0.241 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.138 1.128 0.355 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.613 0.960 1.201 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.011 0.124 2.293 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.478 -0.610 2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.595 -1.627 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.554 -2.544 1.887 1.00 0.00 H new ATOM 323 N LYS A 22 3.587 0.889 -2.097 1.00 0.00 N ATOM 324 CA LYS A 22 3.748 1.659 -3.335 1.00 0.00 C ATOM 325 C LYS A 22 3.714 3.169 -3.049 1.00 0.00 C ATOM 326 O LYS A 22 3.016 3.607 -2.132 1.00 0.00 O ATOM 327 CB LYS A 22 2.623 1.264 -4.316 1.00 0.00 C ATOM 328 CG LYS A 22 2.491 -0.245 -4.590 1.00 0.00 C ATOM 329 CD LYS A 22 3.750 -0.788 -5.271 1.00 0.00 C ATOM 330 CE LYS A 22 3.718 -2.307 -5.433 1.00 0.00 C ATOM 331 NZ LYS A 22 4.092 -2.991 -4.180 1.00 0.00 N ATOM 0 H LYS A 22 2.793 1.225 -1.552 1.00 0.00 H new ATOM 0 HA LYS A 22 4.717 1.432 -3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.675 1.630 -3.922 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.793 1.775 -5.263 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.322 -0.776 -3.653 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.622 -0.429 -5.222 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.858 -0.323 -6.251 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.626 -0.506 -4.686 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.719 -2.621 -5.736 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.401 -2.604 -6.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.979 -4.018 -4.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.083 -2.776 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.478 -2.662 -3.408 1.00 0.00 H new ATOM 345 N CYS A 23 4.408 3.970 -3.867 1.00 0.00 N ATOM 346 CA CYS A 23 4.565 5.419 -3.679 1.00 0.00 C ATOM 347 C CYS A 23 4.213 6.209 -4.943 1.00 0.00 C ATOM 348 O CYS A 23 4.280 5.695 -6.058 1.00 0.00 O ATOM 349 CB CYS A 23 6.014 5.748 -3.257 1.00 0.00 C ATOM 350 SG CYS A 23 6.830 4.640 -2.072 1.00 0.00 S ATOM 0 H CYS A 23 4.887 3.621 -4.697 1.00 0.00 H new ATOM 0 HA CYS A 23 3.870 5.716 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.625 5.780 -4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.018 6.752 -2.833 1.00 0.00 H new ATOM 355 N ASP A 24 3.836 7.474 -4.750 1.00 0.00 N ATOM 356 CA ASP A 24 3.453 8.412 -5.794 1.00 0.00 C ATOM 357 C ASP A 24 4.638 9.238 -6.336 1.00 0.00 C ATOM 358 O ASP A 24 5.759 9.165 -5.833 1.00 0.00 O ATOM 359 CB ASP A 24 2.291 9.292 -5.285 1.00 0.00 C ATOM 360 CG ASP A 24 2.596 10.078 -4.007 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.728 10.598 -3.896 1.00 0.00 O ATOM 362 OD2 ASP A 24 1.683 10.155 -3.160 1.00 0.00 O ATOM 0 H ASP A 24 3.789 7.886 -3.818 1.00 0.00 H new ATOM 0 HA ASP A 24 3.108 7.841 -6.656 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.015 9.995 -6.071 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.423 8.657 -5.106 1.00 0.00 H new ATOM 367 N GLU A 25 4.376 10.078 -7.346 1.00 0.00 N ATOM 368 CA GLU A 25 5.360 10.985 -7.959 1.00 0.00 C ATOM 369 C GLU A 25 5.970 12.012 -6.985 1.00 0.00 C ATOM 370 O GLU A 25 7.009 12.594 -7.277 1.00 0.00 O ATOM 371 CB GLU A 25 4.722 11.698 -9.165 1.00 0.00 C ATOM 372 CG GLU A 25 3.572 12.647 -8.784 1.00 0.00 C ATOM 373 CD GLU A 25 2.930 13.265 -10.024 1.00 0.00 C ATOM 374 OE1 GLU A 25 2.104 12.560 -10.645 1.00 0.00 O ATOM 375 OE2 GLU A 25 3.277 14.426 -10.334 1.00 0.00 O ATOM 0 H GLU A 25 3.452 10.149 -7.771 1.00 0.00 H new ATOM 0 HA GLU A 25 6.194 10.362 -8.281 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.491 12.265 -9.689 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.347 10.949 -9.863 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.819 12.100 -8.216 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.949 13.437 -8.135 1.00 0.00 H new ATOM 382 N ASN A 26 5.344 12.211 -5.821 1.00 0.00 N ATOM 383 CA ASN A 26 5.808 13.060 -4.726 1.00 0.00 C ATOM 384 C ASN A 26 6.589 12.251 -3.668 1.00 0.00 C ATOM 385 O ASN A 26 6.837 12.753 -2.571 1.00 0.00 O ATOM 386 CB ASN A 26 4.594 13.787 -4.111 1.00 0.00 C ATOM 387 CG ASN A 26 3.648 14.358 -5.159 1.00 0.00 C ATOM 388 OD1 ASN A 26 2.698 13.714 -5.578 1.00 0.00 O ATOM 389 ND2 ASN A 26 3.889 15.565 -5.629 1.00 0.00 N ATOM 0 H ASN A 26 4.454 11.760 -5.609 1.00 0.00 H new ATOM 0 HA ASN A 26 6.507 13.800 -5.116 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.046 13.092 -3.475 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.948 14.595 -3.470 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.282 15.964 -6.345 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.683 16.100 -5.277 1.00 0.00 H new ATOM 396 N GLY A 27 6.917 10.978 -3.947 1.00 0.00 N ATOM 397 CA GLY A 27 7.631 10.069 -3.050 1.00 0.00 C ATOM 398 C GLY A 27 6.848 9.674 -1.793 1.00 0.00 C ATOM 399 O GLY A 27 7.401 9.015 -0.914 1.00 0.00 O ATOM 0 H GLY A 27 6.681 10.543 -4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.891 9.165 -3.600 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.567 10.538 -2.747 1.00 0.00 H new ATOM 403 N ASN A 28 5.584 10.078 -1.674 1.00 0.00 N ATOM 404 CA ASN A 28 4.710 9.759 -0.552 1.00 0.00 C ATOM 405 C ASN A 28 3.971 8.447 -0.855 1.00 0.00 C ATOM 406 O ASN A 28 3.982 7.987 -2.000 1.00 0.00 O ATOM 407 CB ASN A 28 3.764 10.951 -0.330 1.00 0.00 C ATOM 408 CG ASN A 28 4.431 12.097 0.424 1.00 0.00 C ATOM 409 OD1 ASN A 28 4.095 12.382 1.561 1.00 0.00 O ATOM 410 ND2 ASN A 28 5.395 12.794 -0.148 1.00 0.00 N ATOM 0 H ASN A 28 5.128 10.655 -2.380 1.00 0.00 H new ATOM 0 HA ASN A 28 5.267 9.602 0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.410 11.313 -1.295 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.888 10.616 0.226 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.844 13.555 0.360 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.690 12.571 -1.098 1.00 0.00 H new ATOM 417 N TYR A 29 3.337 7.828 0.148 1.00 0.00 N ATOM 418 CA TYR A 29 2.583 6.591 -0.076 1.00 0.00 C ATOM 419 C TYR A 29 1.468 6.836 -1.091 1.00 0.00 C ATOM 420 O TYR A 29 0.703 7.791 -0.948 1.00 0.00 O ATOM 421 CB TYR A 29 2.005 6.043 1.233 1.00 0.00 C ATOM 422 CG TYR A 29 3.002 5.315 2.116 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.873 6.041 2.949 1.00 0.00 C ATOM 424 CD2 TYR A 29 3.016 3.907 2.147 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.745 5.368 3.824 1.00 0.00 C ATOM 426 CE2 TYR A 29 3.884 3.232 3.024 1.00 0.00 C ATOM 427 CZ TYR A 29 4.753 3.956 3.865 1.00 0.00 C ATOM 428 OH TYR A 29 5.584 3.275 4.700 1.00 0.00 O ATOM 0 H TYR A 29 3.331 8.160 1.113 1.00 0.00 H new ATOM 0 HA TYR A 29 3.269 5.843 -0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.577 6.870 1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.187 5.363 0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.872 7.121 2.916 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.360 3.346 1.498 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.408 5.931 4.464 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.885 2.152 3.053 1.00 0.00 H new ATOM 0 HH TYR A 29 6.270 3.883 5.047 1.00 0.00 H new ATOM 438 N LEU A 30 1.372 5.966 -2.108 1.00 0.00 N ATOM 439 CA LEU A 30 0.271 6.014 -3.063 1.00 0.00 C ATOM 440 C LEU A 30 -1.058 5.939 -2.284 1.00 0.00 C ATOM 441 O LEU A 30 -1.205 4.997 -1.503 1.00 0.00 O ATOM 442 CB LEU A 30 0.361 4.878 -4.108 1.00 0.00 C ATOM 443 CG LEU A 30 0.789 5.361 -5.505 1.00 0.00 C ATOM 444 CD1 LEU A 30 1.213 4.180 -6.378 1.00 0.00 C ATOM 445 CD2 LEU A 30 -0.337 6.117 -6.215 1.00 0.00 C ATOM 0 H LEU A 30 2.048 5.223 -2.284 1.00 0.00 H new ATOM 0 HA LEU A 30 0.327 6.950 -3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.071 4.129 -3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.609 4.387 -4.184 1.00 0.00 H new ATOM 0 HG LEU A 30 1.631 6.038 -5.360 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.512 4.543 -7.361 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.053 3.665 -5.911 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.377 3.488 -6.485 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.006 6.441 -7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.200 5.461 -6.330 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.620 6.988 -5.624 1.00 0.00 H new ATOM 457 N PRO A 31 -2.013 6.876 -2.454 1.00 0.00 N ATOM 458 CA PRO A 31 -3.261 6.914 -1.683 1.00 0.00 C ATOM 459 C PRO A 31 -4.085 5.622 -1.629 1.00 0.00 C ATOM 460 O PRO A 31 -4.902 5.496 -0.724 1.00 0.00 O ATOM 461 CB PRO A 31 -4.075 8.056 -2.288 1.00 0.00 C ATOM 462 CG PRO A 31 -2.981 9.034 -2.698 1.00 0.00 C ATOM 463 CD PRO A 31 -1.886 8.109 -3.219 1.00 0.00 C ATOM 0 HA PRO A 31 -3.001 7.057 -0.634 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.670 7.727 -3.140 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.765 8.493 -1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.324 9.728 -3.465 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.638 9.634 -1.856 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.007 7.922 -4.286 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.900 8.554 -3.083 1.00 0.00 H new ATOM 471 N LEU A 32 -3.864 4.671 -2.547 1.00 0.00 N ATOM 472 CA LEU A 32 -4.383 3.303 -2.530 1.00 0.00 C ATOM 473 C LEU A 32 -3.217 2.329 -2.299 1.00 0.00 C ATOM 474 O LEU A 32 -2.185 2.433 -2.963 1.00 0.00 O ATOM 475 CB LEU A 32 -5.059 3.011 -3.886 1.00 0.00 C ATOM 476 CG LEU A 32 -5.696 1.608 -3.991 1.00 0.00 C ATOM 477 CD1 LEU A 32 -7.034 1.515 -3.268 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.938 1.255 -5.460 1.00 0.00 C ATOM 0 H LEU A 32 -3.284 4.850 -3.367 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.113 3.182 -1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.830 3.761 -4.063 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.319 3.121 -4.679 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.996 0.916 -3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.436 0.507 -3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.893 1.739 -2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.732 2.232 -3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.387 0.264 -5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.610 1.989 -5.905 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.989 1.260 -5.996 1.00 0.00 H new ATOM 490 N GLN A 33 -3.407 1.346 -1.416 1.00 0.00 N ATOM 491 CA GLN A 33 -2.500 0.209 -1.230 1.00 0.00 C ATOM 492 C GLN A 33 -3.313 -1.096 -1.270 1.00 0.00 C ATOM 493 O GLN A 33 -4.501 -1.108 -0.938 1.00 0.00 O ATOM 494 CB GLN A 33 -1.754 0.330 0.110 1.00 0.00 C ATOM 495 CG GLN A 33 -0.955 1.626 0.333 1.00 0.00 C ATOM 496 CD GLN A 33 0.318 1.768 -0.501 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.189 0.912 -0.515 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.520 2.897 -1.146 1.00 0.00 N ATOM 0 H GLN A 33 -4.216 1.317 -0.795 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.761 0.203 -2.031 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.481 0.234 0.916 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.069 -0.513 0.197 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.605 2.474 0.118 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.686 1.689 1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.198 3.621 -1.143 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.395 3.048 -1.649 1.00 0.00 H new ATOM 507 N CYS A 34 -2.670 -2.205 -1.648 1.00 0.00 N ATOM 508 CA CYS A 34 -3.292 -3.529 -1.712 1.00 0.00 C ATOM 509 C CYS A 34 -2.334 -4.623 -1.236 1.00 0.00 C ATOM 510 O CYS A 34 -1.115 -4.459 -1.290 1.00 0.00 O ATOM 511 CB CYS A 34 -3.739 -3.832 -3.151 1.00 0.00 C ATOM 512 SG CYS A 34 -4.919 -2.693 -3.924 1.00 0.00 S ATOM 0 H CYS A 34 -1.688 -2.207 -1.922 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.158 -3.520 -1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.848 -3.869 -3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.179 -4.829 -3.163 1.00 0.00 H new ATOM 517 N TYR A 35 -2.892 -5.772 -0.847 1.00 0.00 N ATOM 518 CA TYR A 35 -2.151 -6.967 -0.455 1.00 0.00 C ATOM 519 C TYR A 35 -2.691 -8.191 -1.215 1.00 0.00 C ATOM 520 O TYR A 35 -3.621 -8.875 -0.785 1.00 0.00 O ATOM 521 CB TYR A 35 -2.153 -7.101 1.075 1.00 0.00 C ATOM 522 CG TYR A 35 -1.323 -8.231 1.663 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.406 -8.959 0.879 1.00 0.00 C ATOM 524 CD2 TYR A 35 -1.475 -8.554 3.027 1.00 0.00 C ATOM 525 CE1 TYR A 35 0.279 -10.048 1.431 1.00 0.00 C ATOM 526 CE2 TYR A 35 -0.783 -9.646 3.585 1.00 0.00 C ATOM 527 CZ TYR A 35 0.079 -10.417 2.777 1.00 0.00 C ATOM 528 OH TYR A 35 0.713 -11.505 3.292 1.00 0.00 O ATOM 0 H TYR A 35 -3.903 -5.897 -0.796 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.102 -6.889 -0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.798 -6.162 1.499 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.184 -7.230 1.404 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.231 -8.677 -0.149 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.127 -7.959 3.649 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.968 -10.611 0.819 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.912 -9.893 4.629 1.00 0.00 H new ATOM 0 HH TYR A 35 0.999 -12.093 2.562 1.00 0.00 H new ATOM 538 N GLY A 36 -2.086 -8.438 -2.386 1.00 0.00 N ATOM 539 CA GLY A 36 -2.526 -9.394 -3.404 1.00 0.00 C ATOM 540 C GLY A 36 -2.883 -10.795 -2.901 1.00 0.00 C ATOM 541 O GLY A 36 -3.947 -11.294 -3.254 1.00 0.00 O ATOM 0 H GLY A 36 -1.233 -7.950 -2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.397 -8.979 -3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.737 -9.488 -4.151 1.00 0.00 H new ATOM 545 N SER A 37 -2.037 -11.426 -2.073 1.00 0.00 N ATOM 546 CA SER A 37 -2.248 -12.810 -1.612 1.00 0.00 C ATOM 547 C SER A 37 -3.492 -13.009 -0.733 1.00 0.00 C ATOM 548 O SER A 37 -3.923 -14.149 -0.567 1.00 0.00 O ATOM 549 CB SER A 37 -1.001 -13.345 -0.898 1.00 0.00 C ATOM 550 OG SER A 37 -0.736 -12.585 0.258 1.00 0.00 O ATOM 0 H SER A 37 -1.190 -10.995 -1.704 1.00 0.00 H new ATOM 0 HA SER A 37 -2.431 -13.386 -2.519 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.149 -14.391 -0.628 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.144 -13.307 -1.571 1.00 0.00 H new ATOM 0 HG SER A 37 0.217 -12.648 0.479 1.00 0.00 H new ATOM 556 N ILE A 38 -4.111 -11.929 -0.234 1.00 0.00 N ATOM 557 CA ILE A 38 -5.409 -11.937 0.441 1.00 0.00 C ATOM 558 C ILE A 38 -6.483 -11.133 -0.319 1.00 0.00 C ATOM 559 O ILE A 38 -7.626 -11.064 0.126 1.00 0.00 O ATOM 560 CB ILE A 38 -5.244 -11.475 1.904 1.00 0.00 C ATOM 561 CG1 ILE A 38 -4.661 -10.052 2.034 1.00 0.00 C ATOM 562 CG2 ILE A 38 -4.416 -12.500 2.700 1.00 0.00 C ATOM 563 CD1 ILE A 38 -4.674 -9.511 3.470 1.00 0.00 C ATOM 0 H ILE A 38 -3.704 -10.996 -0.293 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.778 -12.962 0.449 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.245 -11.422 2.333 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.636 -10.054 1.665 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.229 -9.376 1.395 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.308 -12.160 3.730 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.922 -13.465 2.688 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.430 -12.602 2.247 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.250 -8.507 3.484 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.700 -9.477 3.837 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.082 -10.165 4.110 1.00 0.00 H new ATOM 575 N GLY A 39 -6.148 -10.523 -1.464 1.00 0.00 N ATOM 576 CA GLY A 39 -7.065 -9.804 -2.355 1.00 0.00 C ATOM 577 C GLY A 39 -7.589 -8.466 -1.819 1.00 0.00 C ATOM 578 O GLY A 39 -8.434 -7.848 -2.458 1.00 0.00 O ATOM 0 H GLY A 39 -5.188 -10.518 -1.808 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.557 -9.623 -3.302 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.917 -10.449 -2.569 1.00 0.00 H new ATOM 582 N TYR A 40 -7.112 -8.022 -0.651 1.00 0.00 N ATOM 583 CA TYR A 40 -7.589 -6.794 -0.012 1.00 0.00 C ATOM 584 C TYR A 40 -6.880 -5.539 -0.533 1.00 0.00 C ATOM 585 O TYR A 40 -5.680 -5.562 -0.814 1.00 0.00 O ATOM 586 CB TYR A 40 -7.361 -6.855 1.512 1.00 0.00 C ATOM 587 CG TYR A 40 -8.480 -7.477 2.325 1.00 0.00 C ATOM 588 CD1 TYR A 40 -9.652 -6.736 2.573 1.00 0.00 C ATOM 589 CD2 TYR A 40 -8.340 -8.763 2.877 1.00 0.00 C ATOM 590 CE1 TYR A 40 -10.683 -7.273 3.365 1.00 0.00 C ATOM 591 CE2 TYR A 40 -9.363 -9.305 3.676 1.00 0.00 C ATOM 592 CZ TYR A 40 -10.535 -8.560 3.929 1.00 0.00 C ATOM 593 OH TYR A 40 -11.523 -9.093 4.694 1.00 0.00 O ATOM 0 H TYR A 40 -6.385 -8.505 -0.123 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.650 -6.727 -0.252 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.446 -7.416 1.701 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.194 -5.841 1.876 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -9.760 -5.747 2.152 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.445 -9.336 2.687 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -11.584 -6.704 3.541 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -9.251 -10.293 4.097 1.00 0.00 H new ATOM 0 HH TYR A 40 -11.255 -9.985 5.000 1.00 0.00 H new ATOM 603 N CYS A 41 -7.615 -4.422 -0.542 1.00 0.00 N ATOM 604 CA CYS A 41 -7.087 -3.072 -0.726 1.00 0.00 C ATOM 605 C CYS A 41 -7.663 -2.143 0.340 1.00 0.00 C ATOM 606 O CYS A 41 -8.712 -2.418 0.932 1.00 0.00 O ATOM 607 CB CYS A 41 -7.357 -2.491 -2.119 1.00 0.00 C ATOM 608 SG CYS A 41 -6.773 -3.458 -3.531 1.00 0.00 S ATOM 0 H CYS A 41 -8.627 -4.437 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.004 -3.147 -0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.432 -2.349 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.899 -1.503 -2.170 1.00 0.00 H new ATOM 613 N TRP A 42 -6.965 -1.033 0.559 1.00 0.00 N ATOM 614 CA TRP A 42 -7.376 0.062 1.424 1.00 0.00 C ATOM 615 C TRP A 42 -6.756 1.367 0.915 1.00 0.00 C ATOM 616 O TRP A 42 -5.753 1.363 0.195 1.00 0.00 O ATOM 617 CB TRP A 42 -6.932 -0.235 2.861 1.00 0.00 C ATOM 618 CG TRP A 42 -5.451 -0.383 3.048 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.608 0.614 3.400 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.612 -1.560 2.825 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.322 0.120 3.487 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.264 -1.205 3.118 1.00 0.00 C ATOM 623 CE3 TRP A 42 -4.841 -2.887 2.391 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.201 -2.109 2.994 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -3.781 -3.804 2.252 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.463 -3.416 2.555 1.00 0.00 C ATOM 0 H TRP A 42 -6.060 -0.867 0.119 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.461 0.167 1.412 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.287 0.567 3.508 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.419 -1.152 3.194 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.896 1.638 3.585 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.516 0.668 3.787 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.848 -3.203 2.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.193 -1.804 3.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.981 -4.809 1.911 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.654 -4.123 2.450 1.00 0.00 H new ATOM 637 N CYS A 43 -7.322 2.497 1.331 1.00 0.00 N ATOM 638 CA CYS A 43 -6.704 3.797 1.117 1.00 0.00 C ATOM 639 C CYS A 43 -5.776 4.122 2.290 1.00 0.00 C ATOM 640 O CYS A 43 -6.015 3.696 3.424 1.00 0.00 O ATOM 641 CB CYS A 43 -7.757 4.901 0.970 1.00 0.00 C ATOM 642 SG CYS A 43 -8.915 4.711 -0.408 1.00 0.00 S ATOM 0 H CYS A 43 -8.215 2.535 1.822 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.131 3.752 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.330 4.955 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.242 5.855 0.857 1.00 0.00 H new ATOM 647 N VAL A 44 -4.755 4.939 2.035 1.00 0.00 N ATOM 648 CA VAL A 44 -3.823 5.448 3.044 1.00 0.00 C ATOM 649 C VAL A 44 -3.685 6.964 2.931 1.00 0.00 C ATOM 650 O VAL A 44 -3.780 7.537 1.845 1.00 0.00 O ATOM 651 CB VAL A 44 -2.416 4.816 2.924 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.417 3.308 3.179 1.00 0.00 C ATOM 653 CG2 VAL A 44 -1.751 5.061 1.567 1.00 0.00 C ATOM 0 H VAL A 44 -4.546 5.275 1.095 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.242 5.175 4.012 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.841 5.321 3.700 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.402 2.922 3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.785 3.109 4.186 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.064 2.817 2.453 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.768 4.590 1.553 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.369 4.634 0.777 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.642 6.133 1.403 1.00 0.00 H new ATOM 663 N PHE A 45 -3.425 7.608 4.067 1.00 0.00 N ATOM 664 CA PHE A 45 -2.968 8.989 4.101 1.00 0.00 C ATOM 665 C PHE A 45 -1.516 8.976 3.551 1.00 0.00 C ATOM 666 O PHE A 45 -0.845 7.941 3.635 1.00 0.00 O ATOM 667 CB PHE A 45 -3.058 9.490 5.552 1.00 0.00 C ATOM 668 CG PHE A 45 -4.467 9.550 6.133 1.00 0.00 C ATOM 669 CD1 PHE A 45 -5.376 10.524 5.678 1.00 0.00 C ATOM 670 CD2 PHE A 45 -4.858 8.673 7.163 1.00 0.00 C ATOM 671 CE1 PHE A 45 -6.666 10.607 6.232 1.00 0.00 C ATOM 672 CE2 PHE A 45 -6.142 8.761 7.727 1.00 0.00 C ATOM 673 CZ PHE A 45 -7.050 9.727 7.260 1.00 0.00 C ATOM 0 H PHE A 45 -3.526 7.183 4.989 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.570 9.666 3.495 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.450 8.841 6.182 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.619 10.486 5.603 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.081 11.211 4.899 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.165 7.927 7.522 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.363 11.347 5.868 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -6.431 8.086 8.519 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.039 9.793 7.689 1.00 0.00 H new ATOM 683 N PRO A 46 -0.972 10.080 3.003 1.00 0.00 N ATOM 684 CA PRO A 46 0.308 10.061 2.273 1.00 0.00 C ATOM 685 C PRO A 46 1.543 9.636 3.096 1.00 0.00 C ATOM 686 O PRO A 46 2.570 9.275 2.519 1.00 0.00 O ATOM 687 CB PRO A 46 0.458 11.464 1.672 1.00 0.00 C ATOM 688 CG PRO A 46 -0.484 12.338 2.499 1.00 0.00 C ATOM 689 CD PRO A 46 -1.609 11.378 2.869 1.00 0.00 C ATOM 0 HA PRO A 46 0.273 9.281 1.512 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.487 11.816 1.739 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.185 11.475 0.617 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.011 12.740 3.383 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.852 13.189 1.926 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.092 11.677 3.799 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.381 11.360 2.100 1.00 0.00 H new ATOM 697 N ASN A 47 1.437 9.609 4.431 1.00 0.00 N ATOM 698 CA ASN A 47 2.425 9.065 5.357 1.00 0.00 C ATOM 699 C ASN A 47 2.410 7.522 5.466 1.00 0.00 C ATOM 700 O ASN A 47 3.309 6.962 6.089 1.00 0.00 O ATOM 701 CB ASN A 47 2.184 9.692 6.743 1.00 0.00 C ATOM 702 CG ASN A 47 1.007 9.042 7.461 1.00 0.00 C ATOM 703 OD1 ASN A 47 -0.027 8.766 6.870 1.00 0.00 O ATOM 704 ND2 ASN A 47 1.154 8.719 8.726 1.00 0.00 N ATOM 0 H ASN A 47 0.620 9.985 4.912 1.00 0.00 H new ATOM 0 HA ASN A 47 3.410 9.319 4.965 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.083 9.588 7.350 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.997 10.760 6.631 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.403 8.236 9.219 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.019 8.952 9.215 1.00 0.00 H new ATOM 711 N GLY A 48 1.391 6.850 4.910 1.00 0.00 N ATOM 712 CA GLY A 48 1.188 5.400 4.955 1.00 0.00 C ATOM 713 C GLY A 48 0.120 4.921 5.946 1.00 0.00 C ATOM 714 O GLY A 48 -0.128 3.720 6.017 1.00 0.00 O ATOM 0 H GLY A 48 0.653 7.328 4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.915 5.056 3.957 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.135 4.924 5.208 1.00 0.00 H new ATOM 718 N THR A 49 -0.525 5.817 6.708 1.00 0.00 N ATOM 719 CA THR A 49 -1.565 5.439 7.677 1.00 0.00 C ATOM 720 C THR A 49 -2.846 5.062 6.937 1.00 0.00 C ATOM 721 O THR A 49 -3.445 5.897 6.264 1.00 0.00 O ATOM 722 CB THR A 49 -1.826 6.563 8.696 1.00 0.00 C ATOM 723 OG1 THR A 49 -0.679 6.761 9.493 1.00 0.00 O ATOM 724 CG2 THR A 49 -2.953 6.234 9.678 1.00 0.00 C ATOM 0 H THR A 49 -0.342 6.820 6.670 1.00 0.00 H new ATOM 0 HA THR A 49 -1.213 4.574 8.240 1.00 0.00 H new ATOM 0 HB THR A 49 -2.094 7.438 8.104 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.901 7.347 10.246 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.087 7.066 10.370 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.879 6.067 9.127 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.697 5.335 10.238 1.00 0.00 H new ATOM 732 N GLU A 50 -3.267 3.801 7.053 1.00 0.00 N ATOM 733 CA GLU A 50 -4.520 3.286 6.497 1.00 0.00 C ATOM 734 C GLU A 50 -5.769 4.042 6.985 1.00 0.00 C ATOM 735 O GLU A 50 -5.865 4.441 8.144 1.00 0.00 O ATOM 736 CB GLU A 50 -4.593 1.780 6.820 1.00 0.00 C ATOM 737 CG GLU A 50 -5.942 1.125 6.473 1.00 0.00 C ATOM 738 CD GLU A 50 -5.950 -0.405 6.550 1.00 0.00 C ATOM 739 OE1 GLU A 50 -4.866 -1.026 6.475 1.00 0.00 O ATOM 740 OE2 GLU A 50 -7.063 -0.963 6.670 1.00 0.00 O ATOM 0 H GLU A 50 -2.731 3.090 7.550 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.516 3.445 5.419 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.801 1.265 6.277 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.395 1.638 7.882 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.703 1.513 7.150 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.228 1.426 5.465 1.00 0.00 H new ATOM 747 N VAL A 51 -6.750 4.168 6.084 1.00 0.00 N ATOM 748 CA VAL A 51 -8.123 4.613 6.338 1.00 0.00 C ATOM 749 C VAL A 51 -8.950 3.309 6.408 1.00 0.00 C ATOM 750 O VAL A 51 -9.475 2.868 5.379 1.00 0.00 O ATOM 751 CB VAL A 51 -8.613 5.554 5.212 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.006 6.108 5.547 1.00 0.00 C ATOM 753 CG2 VAL A 51 -7.667 6.742 4.990 1.00 0.00 C ATOM 0 H VAL A 51 -6.596 3.949 5.100 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.214 5.192 7.257 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.643 4.956 4.301 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.337 6.768 4.746 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -10.710 5.283 5.652 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -9.960 6.667 6.482 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.056 7.372 4.190 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.594 7.325 5.908 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.679 6.374 4.714 1.00 0.00 H new ATOM 763 N PRO A 52 -9.082 2.644 7.577 1.00 0.00 N ATOM 764 CA PRO A 52 -9.590 1.266 7.653 1.00 0.00 C ATOM 765 C PRO A 52 -11.022 1.006 7.225 1.00 0.00 C ATOM 766 O PRO A 52 -11.390 -0.099 6.839 1.00 0.00 O ATOM 767 CB PRO A 52 -9.300 0.789 9.079 1.00 0.00 C ATOM 768 CG PRO A 52 -9.312 2.095 9.876 1.00 0.00 C ATOM 769 CD PRO A 52 -8.680 3.089 8.903 1.00 0.00 C ATOM 0 HA PRO A 52 -9.068 0.687 6.891 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.057 0.090 9.435 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -8.339 0.280 9.149 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -10.324 2.389 10.155 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.738 2.011 10.799 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.027 4.104 9.098 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -7.594 3.098 9.001 1.00 0.00 H new ATOM 777 N ASN A 53 -11.777 2.081 7.165 1.00 0.00 N ATOM 778 CA ASN A 53 -13.136 2.130 6.648 1.00 0.00 C ATOM 779 C ASN A 53 -13.215 1.897 5.131 1.00 0.00 C ATOM 780 O ASN A 53 -14.298 1.675 4.598 1.00 0.00 O ATOM 781 CB ASN A 53 -13.801 3.455 7.058 1.00 0.00 C ATOM 782 CG ASN A 53 -13.809 3.671 8.566 1.00 0.00 C ATOM 783 OD1 ASN A 53 -14.091 2.779 9.347 1.00 0.00 O ATOM 784 ND2 ASN A 53 -13.491 4.864 9.025 1.00 0.00 N ATOM 0 H ASN A 53 -11.448 2.990 7.490 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.687 1.303 7.095 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.276 4.282 6.580 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -14.826 3.471 6.688 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -13.482 5.038 10.030 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -13.254 5.614 8.375 1.00 0.00 H new ATOM 791 N THR A 54 -12.068 1.917 4.445 1.00 0.00 N ATOM 792 CA THR A 54 -11.938 1.555 3.032 1.00 0.00 C ATOM 793 C THR A 54 -11.624 0.077 2.816 1.00 0.00 C ATOM 794 O THR A 54 -11.780 -0.379 1.685 1.00 0.00 O ATOM 795 CB THR A 54 -10.863 2.405 2.333 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.598 2.211 2.930 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.229 3.890 2.406 1.00 0.00 C ATOM 0 H THR A 54 -11.182 2.193 4.869 1.00 0.00 H new ATOM 0 HA THR A 54 -12.914 1.757 2.591 1.00 0.00 H new ATOM 0 HB THR A 54 -10.816 2.089 1.291 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.541 2.737 3.755 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.459 4.479 1.907 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.187 4.053 1.913 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.301 4.196 3.450 1.00 0.00 H new ATOM 805 N ARG A 55 -11.218 -0.690 3.847 1.00 0.00 N ATOM 806 CA ARG A 55 -10.688 -2.053 3.676 1.00 0.00 C ATOM 807 C ARG A 55 -11.667 -2.965 2.917 1.00 0.00 C ATOM 808 O ARG A 55 -12.678 -3.397 3.465 1.00 0.00 O ATOM 809 CB ARG A 55 -10.251 -2.613 5.036 1.00 0.00 C ATOM 810 CG ARG A 55 -9.678 -4.030 4.899 1.00 0.00 C ATOM 811 CD ARG A 55 -8.783 -4.400 6.084 1.00 0.00 C ATOM 812 NE ARG A 55 -7.467 -3.750 5.976 1.00 0.00 N ATOM 813 CZ ARG A 55 -6.401 -4.233 5.350 1.00 0.00 C ATOM 814 NH1 ARG A 55 -6.438 -5.377 4.707 1.00 0.00 N ATOM 815 NH2 ARG A 55 -5.268 -3.571 5.340 1.00 0.00 N ATOM 0 H ARG A 55 -11.249 -0.381 4.819 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.802 -2.013 3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.501 -1.957 5.478 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.103 -2.627 5.716 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.496 -4.747 4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.105 -4.102 3.975 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.265 -4.101 7.015 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.656 -5.482 6.124 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.364 -2.840 6.426 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -7.302 -5.919 4.680 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -5.603 -5.724 4.235 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -5.198 -2.672 5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -4.457 -3.955 4.855 1.00 0.00 H new ATOM 829 N SER A 56 -11.359 -3.240 1.644 1.00 0.00 N ATOM 830 CA SER A 56 -12.264 -3.887 0.683 1.00 0.00 C ATOM 831 C SER A 56 -11.590 -5.010 -0.109 1.00 0.00 C ATOM 832 O SER A 56 -10.367 -5.079 -0.194 1.00 0.00 O ATOM 833 CB SER A 56 -12.789 -2.854 -0.328 1.00 0.00 C ATOM 834 OG SER A 56 -13.404 -1.738 0.280 1.00 0.00 O ATOM 0 H SER A 56 -10.449 -3.013 1.242 1.00 0.00 H new ATOM 0 HA SER A 56 -13.074 -4.316 1.274 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.961 -2.510 -0.948 1.00 0.00 H new ATOM 0 HB3 SER A 56 -13.506 -3.338 -0.992 1.00 0.00 H new ATOM 0 HG SER A 56 -12.845 -1.419 1.019 1.00 0.00 H new ATOM 840 N ARG A 57 -12.412 -5.825 -0.785 1.00 0.00 N ATOM 841 CA ARG A 57 -12.105 -6.983 -1.649 1.00 0.00 C ATOM 842 C ARG A 57 -11.438 -6.622 -2.990 1.00 0.00 C ATOM 843 O ARG A 57 -11.396 -7.426 -3.918 1.00 0.00 O ATOM 844 CB ARG A 57 -13.432 -7.728 -1.909 1.00 0.00 C ATOM 845 CG ARG A 57 -14.148 -8.272 -0.658 1.00 0.00 C ATOM 846 CD ARG A 57 -13.582 -9.608 -0.169 1.00 0.00 C ATOM 847 NE ARG A 57 -12.247 -9.487 0.436 1.00 0.00 N ATOM 848 CZ ARG A 57 -11.119 -10.017 -0.014 1.00 0.00 C ATOM 849 NH1 ARG A 57 -11.047 -10.686 -1.138 1.00 0.00 N ATOM 850 NH2 ARG A 57 -10.013 -9.878 0.668 1.00 0.00 N ATOM 0 H ARG A 57 -13.420 -5.676 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 57 -11.374 -7.600 -1.126 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -14.111 -7.052 -2.429 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -13.234 -8.561 -2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -14.072 -7.538 0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -15.208 -8.394 -0.879 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -14.267 -10.039 0.561 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -13.532 -10.302 -1.008 1.00 0.00 H new ATOM 0 HE ARG A 57 -12.183 -8.937 1.293 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -11.883 -10.817 -1.708 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -10.155 -11.076 -1.443 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -10.018 -9.361 1.547 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -9.145 -10.286 0.321 1.00 0.00 H new ATOM 864 N GLY A 58 -10.995 -5.374 -3.104 1.00 0.00 N ATOM 865 CA GLY A 58 -10.479 -4.746 -4.316 1.00 0.00 C ATOM 866 C GLY A 58 -10.383 -3.222 -4.195 1.00 0.00 C ATOM 867 O GLY A 58 -10.629 -2.658 -3.129 1.00 0.00 O ATOM 0 H GLY A 58 -10.986 -4.737 -2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -9.492 -5.152 -4.539 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -11.126 -5.000 -5.156 1.00 0.00 H new ATOM 871 N HIS A 59 -9.983 -2.576 -5.296 1.00 0.00 N ATOM 872 CA HIS A 59 -9.650 -1.150 -5.395 1.00 0.00 C ATOM 873 C HIS A 59 -10.817 -0.197 -5.058 1.00 0.00 C ATOM 874 O HIS A 59 -11.987 -0.574 -5.106 1.00 0.00 O ATOM 875 CB HIS A 59 -9.159 -0.853 -6.824 1.00 0.00 C ATOM 876 CG HIS A 59 -8.226 -1.884 -7.415 1.00 0.00 C ATOM 877 ND1 HIS A 59 -8.470 -2.633 -8.546 1.00 0.00 N ATOM 878 CD2 HIS A 59 -7.003 -2.258 -6.928 1.00 0.00 C ATOM 879 CE1 HIS A 59 -7.409 -3.438 -8.733 1.00 0.00 C ATOM 880 NE2 HIS A 59 -6.496 -3.248 -7.771 1.00 0.00 N ATOM 0 H HIS A 59 -9.877 -3.059 -6.188 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.878 -0.962 -4.648 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -10.027 -0.757 -7.476 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -8.653 0.112 -6.823 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -6.518 -1.859 -6.050 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -7.307 -4.141 -9.547 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -5.604 -3.733 -7.674 1.00 0.00 H new ATOM 888 N HIS A 60 -10.486 1.074 -4.793 1.00 0.00 N ATOM 889 CA HIS A 60 -11.439 2.167 -4.557 1.00 0.00 C ATOM 890 C HIS A 60 -10.811 3.535 -4.890 1.00 0.00 C ATOM 891 O HIS A 60 -9.596 3.669 -5.040 1.00 0.00 O ATOM 892 CB HIS A 60 -12.008 2.107 -3.119 1.00 0.00 C ATOM 893 CG HIS A 60 -11.171 1.341 -2.125 1.00 0.00 C ATOM 894 ND1 HIS A 60 -11.497 0.134 -1.555 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.897 1.643 -1.733 1.00 0.00 C ATOM 896 CE1 HIS A 60 -10.431 -0.271 -0.846 1.00 0.00 C ATOM 897 NE2 HIS A 60 -9.434 0.615 -0.922 1.00 0.00 N ATOM 0 H HIS A 60 -9.515 1.380 -4.735 1.00 0.00 H new ATOM 0 HA HIS A 60 -12.283 2.039 -5.235 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -12.134 3.126 -2.753 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -13.000 1.657 -3.157 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -12.383 -0.362 -1.652 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.345 2.530 -2.007 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -10.385 -1.194 -0.287 1.00 0.00 H new ATOM 905 N ASN A 61 -11.658 4.564 -5.010 1.00 0.00 N ATOM 906 CA ASN A 61 -11.359 5.893 -5.531 1.00 0.00 C ATOM 907 C ASN A 61 -10.715 6.789 -4.463 1.00 0.00 C ATOM 908 O ASN A 61 -11.294 7.798 -4.044 1.00 0.00 O ATOM 909 CB ASN A 61 -12.655 6.497 -6.110 1.00 0.00 C ATOM 910 CG ASN A 61 -13.289 5.613 -7.174 1.00 0.00 C ATOM 911 OD1 ASN A 61 -13.956 4.638 -6.873 1.00 0.00 O ATOM 912 ND2 ASN A 61 -13.091 5.916 -8.442 1.00 0.00 N ATOM 0 H ASN A 61 -12.634 4.479 -4.725 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.621 5.818 -6.330 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -13.370 6.656 -5.302 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -12.436 7.475 -6.539 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -13.497 5.334 -9.175 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -12.532 6.733 -8.690 1.00 0.00 H new ATOM 919 N CYS A 62 -9.520 6.393 -4.009 1.00 0.00 N ATOM 920 CA CYS A 62 -8.813 7.058 -2.917 1.00 0.00 C ATOM 921 C CYS A 62 -8.575 8.545 -3.204 1.00 0.00 C ATOM 922 O CYS A 62 -7.631 8.954 -3.890 1.00 0.00 O ATOM 923 CB CYS A 62 -7.513 6.349 -2.563 1.00 0.00 C ATOM 924 SG CYS A 62 -7.732 4.633 -2.060 1.00 0.00 S ATOM 0 H CYS A 62 -9.015 5.595 -4.395 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.465 6.997 -2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.846 6.383 -3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.021 6.894 -1.757 1.00 0.00 H new