USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 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 30 SER OG : rot 53:sc= 0.0609 USER MOD Set 1.2: A 32 TYR OH : rot 18:sc= 0.992 USER MOD Single : A 2 HIS : no HD1:sc=-0.00332 X(o=-0.0033,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0171) USER MOD Single : A 12 THR OG1 : rot -85:sc= 0.538 USER MOD Single : A 16 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.51) USER MOD Single : A 22 MET CE :methyl -176:sc= 0 (180deg=-0.0129) USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.106) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.405 K(o=0.4,f=-2.9!) USER MOD Single : A 35 LYS NZ :NH3+ -111:sc= 0.825 (180deg=-0.0779) USER MOD Single : A 37 GLN : amide:sc= 0.636 K(o=0.64,f=-0.66) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 46 THR OG1 : rot 95:sc= 0.702 USER MOD Single : A 48 ASN : amide:sc= -0.013 K(o=-0.013,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.200 -10.655 -10.696 1.00 0.00 N ATOM 15 CA HIS A 2 -10.428 -11.544 -9.840 1.00 0.00 C ATOM 16 C HIS A 2 -9.146 -10.832 -9.413 1.00 0.00 C ATOM 17 O HIS A 2 -8.453 -10.273 -10.258 1.00 0.00 O ATOM 18 CB HIS A 2 -10.114 -12.832 -10.611 1.00 0.00 C ATOM 19 CG HIS A 2 -9.299 -13.841 -9.838 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.503 -14.785 -10.469 1.00 0.00 N ATOM 21 CD2 HIS A 2 -9.139 -14.078 -8.493 1.00 0.00 C ATOM 22 CE1 HIS A 2 -7.919 -15.523 -9.509 1.00 0.00 C ATOM 23 NE2 HIS A 2 -8.266 -15.139 -8.279 1.00 0.00 N ATOM 0 HA HIS A 2 -10.994 -11.805 -8.946 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -11.052 -13.297 -10.914 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.577 -12.573 -11.524 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -9.625 -13.516 -7.709 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -7.241 -16.339 -9.712 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.962 -15.532 -7.389 1.00 0.00 H new ATOM 31 N LEU A 3 -8.826 -10.867 -8.115 1.00 0.00 N ATOM 32 CA LEU A 3 -7.662 -10.192 -7.560 1.00 0.00 C ATOM 33 C LEU A 3 -6.485 -11.157 -7.647 1.00 0.00 C ATOM 34 O LEU A 3 -6.388 -12.093 -6.855 1.00 0.00 O ATOM 35 CB LEU A 3 -7.903 -9.799 -6.094 1.00 0.00 C ATOM 36 CG LEU A 3 -8.776 -8.552 -5.867 1.00 0.00 C ATOM 37 CD1 LEU A 3 -7.980 -7.271 -6.131 1.00 0.00 C ATOM 38 CD2 LEU A 3 -10.075 -8.546 -6.680 1.00 0.00 C ATOM 0 H LEU A 3 -9.376 -11.371 -7.419 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.462 -9.279 -8.120 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.368 -10.642 -5.584 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.936 -9.633 -5.619 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.071 -8.589 -4.818 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.619 -6.404 -5.964 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.126 -7.228 -5.455 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.627 -7.268 -7.162 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.634 -7.636 -6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.839 -8.584 -7.743 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.677 -9.414 -6.410 1.00 0.00 H new ATOM 50 N VAL A 4 -5.598 -10.915 -8.618 1.00 0.00 N ATOM 51 CA VAL A 4 -4.395 -11.705 -8.847 1.00 0.00 C ATOM 52 C VAL A 4 -3.186 -10.849 -8.490 1.00 0.00 C ATOM 53 O VAL A 4 -3.197 -9.645 -8.737 1.00 0.00 O ATOM 54 CB VAL A 4 -4.339 -12.208 -10.301 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.548 -13.100 -10.600 1.00 0.00 C ATOM 56 CG2 VAL A 4 -4.270 -11.076 -11.333 1.00 0.00 C ATOM 0 H VAL A 4 -5.704 -10.145 -9.279 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.400 -12.593 -8.215 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.415 -12.779 -10.391 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.496 -13.449 -11.631 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.544 -13.957 -9.926 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.466 -12.530 -10.456 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.233 -11.500 -12.336 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.153 -10.444 -11.239 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.375 -10.478 -11.158 1.00 0.00 H new ATOM 66 N LYS A 5 -2.151 -11.457 -7.899 1.00 0.00 N ATOM 67 CA LYS A 5 -0.968 -10.725 -7.478 1.00 0.00 C ATOM 68 C LYS A 5 -0.242 -10.138 -8.687 1.00 0.00 C ATOM 69 O LYS A 5 -0.007 -10.830 -9.677 1.00 0.00 O ATOM 70 CB LYS A 5 -0.028 -11.614 -6.656 1.00 0.00 C ATOM 71 CG LYS A 5 -0.647 -11.937 -5.291 1.00 0.00 C ATOM 72 CD LYS A 5 0.309 -12.705 -4.370 1.00 0.00 C ATOM 73 CE LYS A 5 1.446 -11.815 -3.851 1.00 0.00 C ATOM 74 NZ LYS A 5 2.257 -12.518 -2.843 1.00 0.00 N ATOM 0 H LYS A 5 -2.116 -12.458 -7.704 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.291 -9.904 -6.838 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.174 -12.538 -7.198 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.929 -11.111 -6.517 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.945 -11.009 -4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.553 -12.525 -5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.248 -13.110 -3.526 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.730 -13.553 -4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.080 -11.510 -4.683 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.030 -10.906 -3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.018 -11.891 -2.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.655 -12.788 -2.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.672 -13.372 -3.266 1.00 0.00 H new ATOM 88 N CYS A 6 0.105 -8.852 -8.585 1.00 0.00 N ATOM 89 CA CYS A 6 0.894 -8.128 -9.574 1.00 0.00 C ATOM 90 C CYS A 6 2.217 -8.848 -9.845 1.00 0.00 C ATOM 91 O CYS A 6 2.862 -9.324 -8.910 1.00 0.00 O ATOM 92 CB CYS A 6 1.180 -6.715 -9.057 1.00 0.00 C ATOM 93 SG CYS A 6 -0.276 -5.721 -8.660 1.00 0.00 S ATOM 0 H CYS A 6 -0.165 -8.274 -7.789 1.00 0.00 H new ATOM 0 HA CYS A 6 0.328 -8.079 -10.504 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.800 -6.793 -8.164 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.767 -6.185 -9.807 1.00 0.00 H new ATOM 98 N ALA A 7 2.627 -8.920 -11.119 1.00 0.00 N ATOM 99 CA ALA A 7 3.920 -9.480 -11.501 1.00 0.00 C ATOM 100 C ALA A 7 5.037 -8.600 -10.934 1.00 0.00 C ATOM 101 O ALA A 7 4.791 -7.446 -10.610 1.00 0.00 O ATOM 102 CB ALA A 7 4.015 -9.561 -13.027 1.00 0.00 C ATOM 0 H ALA A 7 2.070 -8.591 -11.908 1.00 0.00 H new ATOM 0 HA ALA A 7 4.024 -10.486 -11.096 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.981 -9.979 -13.310 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.218 -10.199 -13.408 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.914 -8.562 -13.451 1.00 0.00 H new ATOM 108 N GLU A 8 6.260 -9.124 -10.804 1.00 0.00 N ATOM 109 CA GLU A 8 7.375 -8.418 -10.178 1.00 0.00 C ATOM 110 C GLU A 8 7.682 -7.039 -10.774 1.00 0.00 C ATOM 111 O GLU A 8 8.144 -6.154 -10.058 1.00 0.00 O ATOM 112 CB GLU A 8 8.621 -9.301 -10.150 1.00 0.00 C ATOM 113 CG GLU A 8 9.139 -9.669 -11.547 1.00 0.00 C ATOM 114 CD GLU A 8 10.359 -10.580 -11.454 1.00 0.00 C ATOM 115 OE1 GLU A 8 11.478 -10.028 -11.381 1.00 0.00 O ATOM 116 OE2 GLU A 8 10.150 -11.813 -11.456 1.00 0.00 O ATOM 0 H GLU A 8 6.503 -10.058 -11.134 1.00 0.00 H new ATOM 0 HA GLU A 8 7.052 -8.211 -9.158 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.410 -8.786 -9.602 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.397 -10.216 -9.601 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.351 -10.167 -12.112 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.398 -8.762 -12.093 1.00 0.00 H new ATOM 123 N LYS A 9 7.433 -6.842 -12.072 1.00 0.00 N ATOM 124 CA LYS A 9 7.585 -5.536 -12.698 1.00 0.00 C ATOM 125 C LYS A 9 6.572 -4.566 -12.077 1.00 0.00 C ATOM 126 O LYS A 9 6.903 -3.429 -11.747 1.00 0.00 O ATOM 127 CB LYS A 9 7.364 -5.664 -14.211 1.00 0.00 C ATOM 128 CG LYS A 9 8.445 -6.542 -14.858 1.00 0.00 C ATOM 129 CD LYS A 9 8.287 -6.634 -16.381 1.00 0.00 C ATOM 130 CE LYS A 9 7.029 -7.410 -16.790 1.00 0.00 C ATOM 131 NZ LYS A 9 6.979 -7.611 -18.248 1.00 0.00 N ATOM 0 H LYS A 9 7.124 -7.577 -12.708 1.00 0.00 H new ATOM 0 HA LYS A 9 8.591 -5.151 -12.531 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.381 -6.093 -14.402 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.374 -4.674 -14.668 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.429 -6.137 -14.621 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.401 -7.543 -14.429 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.244 -5.629 -16.801 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.165 -7.120 -16.806 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.015 -8.376 -16.286 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.142 -6.867 -16.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.118 -8.138 -18.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.969 -6.687 -18.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.815 -8.149 -18.553 1.00 0.00 H new ATOM 145 N GLU A 10 5.336 -5.045 -11.917 1.00 0.00 N ATOM 146 CA GLU A 10 4.191 -4.304 -11.421 1.00 0.00 C ATOM 147 C GLU A 10 4.116 -4.256 -9.894 1.00 0.00 C ATOM 148 O GLU A 10 3.441 -3.370 -9.380 1.00 0.00 O ATOM 149 CB GLU A 10 2.917 -4.966 -11.942 1.00 0.00 C ATOM 150 CG GLU A 10 2.774 -4.896 -13.465 1.00 0.00 C ATOM 151 CD GLU A 10 1.589 -5.738 -13.930 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.684 -6.977 -13.793 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.608 -5.130 -14.410 1.00 0.00 O ATOM 0 H GLU A 10 5.103 -6.012 -12.144 1.00 0.00 H new ATOM 0 HA GLU A 10 4.297 -3.279 -11.775 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.906 -6.011 -11.631 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.053 -4.487 -11.481 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.636 -3.860 -13.776 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.689 -5.252 -13.939 1.00 0.00 H new ATOM 160 N LYS A 11 4.758 -5.172 -9.150 1.00 0.00 N ATOM 161 CA LYS A 11 4.624 -5.179 -7.694 1.00 0.00 C ATOM 162 C LYS A 11 5.188 -3.893 -7.081 1.00 0.00 C ATOM 163 O LYS A 11 4.812 -3.515 -5.973 1.00 0.00 O ATOM 164 CB LYS A 11 5.217 -6.457 -7.075 1.00 0.00 C ATOM 165 CG LYS A 11 6.737 -6.406 -6.884 1.00 0.00 C ATOM 166 CD LYS A 11 7.249 -7.712 -6.266 1.00 0.00 C ATOM 167 CE LYS A 11 8.780 -7.767 -6.266 1.00 0.00 C ATOM 168 NZ LYS A 11 9.372 -6.700 -5.440 1.00 0.00 N ATOM 0 H LYS A 11 5.362 -5.901 -9.528 1.00 0.00 H new ATOM 0 HA LYS A 11 3.562 -5.196 -7.451 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.745 -6.634 -6.109 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.969 -7.306 -7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.224 -6.237 -7.844 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.000 -5.566 -6.241 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.880 -7.802 -5.244 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.853 -8.560 -6.824 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.108 -8.738 -5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.146 -7.678 -7.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.407 -6.805 -5.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.123 -5.773 -5.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.005 -6.768 -4.469 1.00 0.00 H new ATOM 182 N THR A 12 6.077 -3.216 -7.820 1.00 0.00 N ATOM 183 CA THR A 12 6.671 -1.947 -7.431 1.00 0.00 C ATOM 184 C THR A 12 5.645 -0.811 -7.428 1.00 0.00 C ATOM 185 O THR A 12 5.868 0.202 -6.767 1.00 0.00 O ATOM 186 CB THR A 12 7.822 -1.594 -8.375 1.00 0.00 C ATOM 187 OG1 THR A 12 7.363 -1.456 -9.706 1.00 0.00 O ATOM 188 CG2 THR A 12 8.954 -2.626 -8.320 1.00 0.00 C ATOM 0 H THR A 12 6.406 -3.551 -8.726 1.00 0.00 H new ATOM 0 HA THR A 12 7.047 -2.062 -6.414 1.00 0.00 H new ATOM 0 HB THR A 12 8.222 -0.639 -8.034 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.337 -2.336 -10.136 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.748 -2.332 -9.007 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.351 -2.676 -7.306 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.569 -3.604 -8.608 1.00 0.00 H new ATOM 196 N PHE A 13 4.531 -0.978 -8.157 1.00 0.00 N ATOM 197 CA PHE A 13 3.428 -0.031 -8.221 1.00 0.00 C ATOM 198 C PHE A 13 2.961 0.398 -6.826 1.00 0.00 C ATOM 199 O PHE A 13 2.476 1.514 -6.671 1.00 0.00 O ATOM 200 CB PHE A 13 2.271 -0.652 -9.015 1.00 0.00 C ATOM 201 CG PHE A 13 1.103 0.284 -9.235 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.143 1.224 -10.279 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.018 0.227 -8.387 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.104 2.160 -10.422 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.045 1.176 -8.514 1.00 0.00 C ATOM 206 CZ PHE A 13 -0.981 2.148 -9.527 1.00 0.00 C ATOM 0 H PHE A 13 4.377 -1.805 -8.733 1.00 0.00 H new ATOM 0 HA PHE A 13 3.777 0.869 -8.728 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.645 -0.983 -9.984 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.918 -1.539 -8.489 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.972 1.227 -10.971 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.089 -0.547 -7.638 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.139 2.888 -11.219 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.884 1.159 -7.834 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.765 2.886 -9.618 1.00 0.00 H new ATOM 216 N CYS A 14 3.118 -0.471 -5.819 1.00 0.00 N ATOM 217 CA CYS A 14 2.789 -0.168 -4.434 1.00 0.00 C ATOM 218 C CYS A 14 3.972 -0.548 -3.555 1.00 0.00 C ATOM 219 O CYS A 14 4.348 -1.715 -3.471 1.00 0.00 O ATOM 220 CB CYS A 14 1.489 -0.859 -4.024 1.00 0.00 C ATOM 221 SG CYS A 14 0.030 -0.058 -4.739 1.00 0.00 S ATOM 0 H CYS A 14 3.482 -1.414 -5.953 1.00 0.00 H new ATOM 0 HA CYS A 14 2.610 0.900 -4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.519 -1.902 -4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.406 -0.857 -2.937 1.00 0.00 H new ATOM 226 N VAL A 15 4.556 0.470 -2.917 1.00 0.00 N ATOM 227 CA VAL A 15 5.763 0.367 -2.116 1.00 0.00 C ATOM 228 C VAL A 15 5.424 0.160 -0.635 1.00 0.00 C ATOM 229 O VAL A 15 4.270 -0.087 -0.286 1.00 0.00 O ATOM 230 CB VAL A 15 6.626 1.618 -2.371 1.00 0.00 C ATOM 231 CG1 VAL A 15 7.049 1.707 -3.844 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.911 2.915 -1.977 1.00 0.00 C ATOM 0 H VAL A 15 4.183 1.419 -2.950 1.00 0.00 H new ATOM 0 HA VAL A 15 6.340 -0.510 -2.408 1.00 0.00 H new ATOM 0 HB VAL A 15 7.508 1.509 -1.740 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.657 2.599 -3.995 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.629 0.823 -4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.162 1.762 -4.475 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.563 3.765 -2.177 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.994 3.016 -2.558 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.666 2.887 -0.915 1.00 0.00 H new ATOM 242 N ASN A 16 6.444 0.254 0.230 1.00 0.00 N ATOM 243 CA ASN A 16 6.339 0.118 1.679 1.00 0.00 C ATOM 244 C ASN A 16 5.626 -1.178 2.069 1.00 0.00 C ATOM 245 O ASN A 16 4.724 -1.174 2.905 1.00 0.00 O ATOM 246 CB ASN A 16 5.689 1.369 2.291 1.00 0.00 C ATOM 247 CG ASN A 16 6.526 2.624 2.042 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.705 2.663 2.385 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.927 3.658 1.449 1.00 0.00 N ATOM 0 H ASN A 16 7.399 0.434 -0.079 1.00 0.00 H new ATOM 0 HA ASN A 16 7.343 0.044 2.097 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.694 1.506 1.867 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.561 1.224 3.364 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.450 4.515 1.268 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.946 3.592 1.177 1.00 0.00 H new ATOM 256 N GLY A 17 6.039 -2.290 1.448 1.00 0.00 N ATOM 257 CA GLY A 17 5.482 -3.612 1.684 1.00 0.00 C ATOM 258 C GLY A 17 4.043 -3.760 1.184 1.00 0.00 C ATOM 259 O GLY A 17 3.352 -4.685 1.610 1.00 0.00 O ATOM 0 H GLY A 17 6.786 -2.287 0.754 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.109 -4.356 1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.512 -3.826 2.752 1.00 0.00 H new ATOM 263 N GLY A 18 3.577 -2.866 0.300 1.00 0.00 N ATOM 264 CA GLY A 18 2.203 -2.882 -0.165 1.00 0.00 C ATOM 265 C GLY A 18 1.938 -4.074 -1.079 1.00 0.00 C ATOM 266 O GLY A 18 2.578 -4.202 -2.122 1.00 0.00 O ATOM 0 H GLY A 18 4.145 -2.121 -0.104 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.528 -2.921 0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.988 -1.957 -0.700 1.00 0.00 H new ATOM 270 N GLU A 19 0.996 -4.944 -0.688 1.00 0.00 N ATOM 271 CA GLU A 19 0.680 -6.152 -1.436 1.00 0.00 C ATOM 272 C GLU A 19 -0.218 -5.786 -2.608 1.00 0.00 C ATOM 273 O GLU A 19 -1.416 -5.576 -2.446 1.00 0.00 O ATOM 274 CB GLU A 19 0.033 -7.199 -0.525 1.00 0.00 C ATOM 275 CG GLU A 19 1.076 -7.782 0.432 1.00 0.00 C ATOM 276 CD GLU A 19 2.051 -8.716 -0.282 1.00 0.00 C ATOM 277 OE1 GLU A 19 1.602 -9.811 -0.684 1.00 0.00 O ATOM 278 OE2 GLU A 19 3.229 -8.318 -0.416 1.00 0.00 O ATOM 0 H GLU A 19 0.436 -4.823 0.156 1.00 0.00 H new ATOM 0 HA GLU A 19 1.596 -6.597 -1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.779 -6.746 0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.405 -7.995 -1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.631 -6.970 0.902 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.571 -8.327 1.230 1.00 0.00 H new ATOM 285 N CYS A 20 0.402 -5.701 -3.784 1.00 0.00 N ATOM 286 CA CYS A 20 -0.209 -5.268 -5.031 1.00 0.00 C ATOM 287 C CYS A 20 -1.014 -6.402 -5.664 1.00 0.00 C ATOM 288 O CYS A 20 -0.490 -7.502 -5.845 1.00 0.00 O ATOM 289 CB CYS A 20 0.914 -4.803 -5.970 1.00 0.00 C ATOM 290 SG CYS A 20 0.482 -4.135 -7.603 1.00 0.00 S ATOM 0 H CYS A 20 1.387 -5.944 -3.894 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.903 -4.449 -4.844 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.487 -4.039 -5.444 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.582 -5.650 -6.128 1.00 0.00 H new ATOM 295 N PHE A 21 -2.277 -6.122 -6.012 1.00 0.00 N ATOM 296 CA PHE A 21 -3.153 -7.032 -6.737 1.00 0.00 C ATOM 297 C PHE A 21 -3.744 -6.293 -7.935 1.00 0.00 C ATOM 298 O PHE A 21 -3.676 -5.065 -8.016 1.00 0.00 O ATOM 299 CB PHE A 21 -4.274 -7.579 -5.850 1.00 0.00 C ATOM 300 CG PHE A 21 -3.805 -8.333 -4.628 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.518 -7.633 -3.444 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.657 -9.731 -4.670 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.083 -8.327 -2.304 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.271 -10.430 -3.513 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.970 -9.727 -2.333 1.00 0.00 C ATOM 0 H PHE A 21 -2.722 -5.232 -5.788 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.564 -7.887 -7.070 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.901 -6.748 -5.528 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.902 -8.239 -6.448 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.632 -6.560 -3.411 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.840 -10.267 -5.590 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.835 -7.784 -1.404 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.206 -11.508 -3.530 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.652 -10.262 -1.450 1.00 0.00 H new ATOM 315 N MET A 22 -4.321 -7.062 -8.862 1.00 0.00 N ATOM 316 CA MET A 22 -4.869 -6.575 -10.118 1.00 0.00 C ATOM 317 C MET A 22 -6.293 -7.100 -10.237 1.00 0.00 C ATOM 318 O MET A 22 -6.490 -8.312 -10.192 1.00 0.00 O ATOM 319 CB MET A 22 -4.015 -7.056 -11.297 1.00 0.00 C ATOM 320 CG MET A 22 -2.539 -6.690 -11.118 1.00 0.00 C ATOM 321 SD MET A 22 -1.480 -6.952 -12.564 1.00 0.00 S ATOM 322 CE MET A 22 -1.599 -8.748 -12.755 1.00 0.00 C ATOM 0 H MET A 22 -4.420 -8.071 -8.750 1.00 0.00 H new ATOM 0 HA MET A 22 -4.867 -5.485 -10.136 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.112 -8.137 -11.398 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.389 -6.615 -12.221 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.477 -5.640 -10.831 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.138 -7.271 -10.288 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.943 -9.072 -13.563 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.299 -9.233 -11.826 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.627 -9.021 -12.991 1.00 0.00 H new ATOM 332 N VAL A 23 -7.272 -6.199 -10.382 1.00 0.00 N ATOM 333 CA VAL A 23 -8.683 -6.534 -10.508 1.00 0.00 C ATOM 334 C VAL A 23 -8.933 -7.002 -11.943 1.00 0.00 C ATOM 335 O VAL A 23 -9.467 -6.263 -12.769 1.00 0.00 O ATOM 336 CB VAL A 23 -9.563 -5.328 -10.121 1.00 0.00 C ATOM 337 CG1 VAL A 23 -11.032 -5.759 -10.024 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.156 -4.723 -8.771 1.00 0.00 C ATOM 0 H VAL A 23 -7.094 -5.195 -10.415 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.951 -7.339 -9.824 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.426 -4.577 -10.899 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.646 -4.901 -9.750 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.361 -6.148 -10.987 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.134 -6.535 -9.265 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.804 -3.877 -8.541 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.253 -5.477 -7.990 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.121 -4.384 -8.821 1.00 0.00 H new ATOM 348 N LYS A 24 -8.521 -8.240 -12.232 1.00 0.00 N ATOM 349 CA LYS A 24 -8.566 -8.837 -13.548 1.00 0.00 C ATOM 350 C LYS A 24 -10.018 -9.097 -13.948 1.00 0.00 C ATOM 351 O LYS A 24 -10.606 -10.107 -13.559 1.00 0.00 O ATOM 352 CB LYS A 24 -7.715 -10.117 -13.527 1.00 0.00 C ATOM 353 CG LYS A 24 -7.477 -10.709 -14.919 1.00 0.00 C ATOM 354 CD LYS A 24 -6.543 -9.818 -15.748 1.00 0.00 C ATOM 355 CE LYS A 24 -6.252 -10.435 -17.114 1.00 0.00 C ATOM 356 NZ LYS A 24 -5.462 -11.674 -17.013 1.00 0.00 N ATOM 0 H LYS A 24 -8.136 -8.866 -11.525 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.151 -8.167 -14.301 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.753 -9.898 -13.064 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.207 -10.862 -12.902 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.045 -11.705 -14.824 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.430 -10.823 -15.437 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.997 -8.836 -15.880 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.608 -9.667 -15.209 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.193 -10.647 -17.622 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.714 -9.713 -17.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.146 -11.963 -17.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.633 -11.509 -16.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.048 -12.427 -16.599 1.00 0.00 H new ATOM 370 N ASP A 25 -10.582 -8.166 -14.725 1.00 0.00 N ATOM 371 CA ASP A 25 -11.928 -8.232 -15.272 1.00 0.00 C ATOM 372 C ASP A 25 -11.845 -8.164 -16.795 1.00 0.00 C ATOM 373 O ASP A 25 -10.882 -7.637 -17.346 1.00 0.00 O ATOM 374 CB ASP A 25 -12.759 -7.069 -14.717 1.00 0.00 C ATOM 375 CG ASP A 25 -14.234 -7.207 -15.073 1.00 0.00 C ATOM 376 OD1 ASP A 25 -14.926 -7.948 -14.342 1.00 0.00 O ATOM 377 OD2 ASP A 25 -14.641 -6.576 -16.073 1.00 0.00 O ATOM 0 H ASP A 25 -10.088 -7.316 -14.997 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.410 -9.167 -14.986 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.649 -7.028 -13.633 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.376 -6.128 -15.112 1.00 0.00 H new ATOM 382 N LEU A 26 -12.868 -8.691 -17.474 1.00 0.00 N ATOM 383 CA LEU A 26 -12.983 -8.666 -18.926 1.00 0.00 C ATOM 384 C LEU A 26 -12.881 -7.241 -19.488 1.00 0.00 C ATOM 385 O LEU A 26 -12.397 -7.059 -20.603 1.00 0.00 O ATOM 386 CB LEU A 26 -14.318 -9.323 -19.311 1.00 0.00 C ATOM 387 CG LEU A 26 -14.589 -9.403 -20.824 1.00 0.00 C ATOM 388 CD1 LEU A 26 -13.525 -10.230 -21.557 1.00 0.00 C ATOM 389 CD2 LEU A 26 -15.965 -10.038 -21.051 1.00 0.00 C ATOM 0 H LEU A 26 -13.652 -9.155 -17.016 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.153 -9.221 -19.362 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.342 -10.332 -18.899 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.129 -8.767 -18.840 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.557 -8.390 -21.225 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.757 -10.259 -22.622 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.546 -9.774 -21.411 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.516 -11.245 -21.160 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -16.166 -10.099 -22.121 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.979 -11.040 -20.622 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.731 -9.428 -20.572 1.00 0.00 H new ATOM 401 N SER A 27 -13.319 -6.235 -18.719 1.00 0.00 N ATOM 402 CA SER A 27 -13.392 -4.852 -19.168 1.00 0.00 C ATOM 403 C SER A 27 -12.124 -4.027 -18.930 1.00 0.00 C ATOM 404 O SER A 27 -12.161 -2.818 -19.154 1.00 0.00 O ATOM 405 CB SER A 27 -14.600 -4.185 -18.498 1.00 0.00 C ATOM 406 OG SER A 27 -15.766 -4.952 -18.717 1.00 0.00 O ATOM 0 H SER A 27 -13.634 -6.368 -17.758 1.00 0.00 H new ATOM 0 HA SER A 27 -13.501 -4.880 -20.252 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.420 -4.081 -17.428 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.737 -3.180 -18.897 1.00 0.00 H new ATOM 0 HG SER A 27 -16.530 -4.517 -18.283 1.00 0.00 H new ATOM 412 N ASN A 28 -11.008 -4.630 -18.494 1.00 0.00 N ATOM 413 CA ASN A 28 -9.790 -3.875 -18.213 1.00 0.00 C ATOM 414 C ASN A 28 -8.570 -4.794 -18.079 1.00 0.00 C ATOM 415 O ASN A 28 -8.711 -5.937 -17.652 1.00 0.00 O ATOM 416 CB ASN A 28 -9.986 -3.041 -16.939 1.00 0.00 C ATOM 417 CG ASN A 28 -10.673 -3.836 -15.830 1.00 0.00 C ATOM 418 OD1 ASN A 28 -11.831 -3.578 -15.509 1.00 0.00 O ATOM 419 ND2 ASN A 28 -9.975 -4.808 -15.244 1.00 0.00 N ATOM 0 H ASN A 28 -10.929 -5.634 -18.331 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.597 -3.210 -19.054 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.017 -2.689 -16.585 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.581 -2.158 -17.173 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.400 -5.366 -14.503 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.016 -4.994 -15.536 1.00 0.00 H new ATOM 426 N PRO A 29 -7.363 -4.315 -18.428 1.00 0.00 N ATOM 427 CA PRO A 29 -6.152 -5.118 -18.391 1.00 0.00 C ATOM 428 C PRO A 29 -5.709 -5.425 -16.957 1.00 0.00 C ATOM 429 O PRO A 29 -5.548 -6.594 -16.611 1.00 0.00 O ATOM 430 CB PRO A 29 -5.101 -4.319 -19.169 1.00 0.00 C ATOM 431 CG PRO A 29 -5.565 -2.869 -19.038 1.00 0.00 C ATOM 432 CD PRO A 29 -7.088 -2.994 -18.975 1.00 0.00 C ATOM 0 HA PRO A 29 -6.311 -6.097 -18.843 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.104 -4.458 -18.751 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.055 -4.630 -20.213 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.162 -2.397 -18.142 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.245 -2.266 -19.888 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.517 -2.215 -18.345 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.529 -2.883 -19.965 1.00 0.00 H new ATOM 440 N SER A 30 -5.504 -4.393 -16.127 1.00 0.00 N ATOM 441 CA SER A 30 -4.975 -4.559 -14.779 1.00 0.00 C ATOM 442 C SER A 30 -5.179 -3.301 -13.929 1.00 0.00 C ATOM 443 O SER A 30 -4.238 -2.544 -13.694 1.00 0.00 O ATOM 444 CB SER A 30 -3.490 -4.956 -14.844 1.00 0.00 C ATOM 445 OG SER A 30 -2.758 -4.093 -15.691 1.00 0.00 O ATOM 0 H SER A 30 -5.702 -3.424 -16.377 1.00 0.00 H new ATOM 0 HA SER A 30 -5.530 -5.360 -14.291 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.062 -4.932 -13.842 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.402 -5.981 -15.204 1.00 0.00 H new ATOM 0 HG SER A 30 -2.911 -3.163 -15.421 1.00 0.00 H new ATOM 451 N ARG A 31 -6.411 -3.081 -13.452 1.00 0.00 N ATOM 452 CA ARG A 31 -6.703 -1.988 -12.533 1.00 0.00 C ATOM 453 C ARG A 31 -6.092 -2.396 -11.196 1.00 0.00 C ATOM 454 O ARG A 31 -6.344 -3.503 -10.728 1.00 0.00 O ATOM 455 CB ARG A 31 -8.213 -1.758 -12.408 1.00 0.00 C ATOM 456 CG ARG A 31 -8.822 -1.404 -13.767 1.00 0.00 C ATOM 457 CD ARG A 31 -10.294 -0.992 -13.675 1.00 0.00 C ATOM 458 NE ARG A 31 -11.147 -2.062 -13.139 1.00 0.00 N ATOM 459 CZ ARG A 31 -11.560 -2.203 -11.869 1.00 0.00 C ATOM 460 NH1 ARG A 31 -11.130 -1.387 -10.896 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.425 -3.182 -11.575 1.00 0.00 N ATOM 0 H ARG A 31 -7.221 -3.652 -13.693 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.285 -1.046 -12.889 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.691 -2.654 -12.013 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.406 -0.954 -11.697 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.250 -0.591 -14.214 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.732 -2.262 -14.434 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.382 -0.110 -13.041 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.651 -0.709 -14.665 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.458 -2.772 -13.801 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.473 -0.637 -11.112 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.460 -1.516 -9.939 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.759 -3.805 -12.310 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.750 -3.304 -10.616 1.00 0.00 H new ATOM 475 N TYR A 32 -5.301 -1.519 -10.575 1.00 0.00 N ATOM 476 CA TYR A 32 -4.571 -1.870 -9.368 1.00 0.00 C ATOM 477 C TYR A 32 -5.368 -1.621 -8.093 1.00 0.00 C ATOM 478 O TYR A 32 -6.053 -0.610 -7.954 1.00 0.00 O ATOM 479 CB TYR A 32 -3.251 -1.102 -9.341 1.00 0.00 C ATOM 480 CG TYR A 32 -2.350 -1.446 -10.508 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.750 -2.716 -10.570 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.126 -0.515 -11.538 1.00 0.00 C ATOM 483 CE1 TYR A 32 -0.947 -3.065 -11.668 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.302 -0.854 -12.624 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.725 -2.134 -12.698 1.00 0.00 C ATOM 486 OH TYR A 32 0.046 -2.463 -13.773 1.00 0.00 O ATOM 0 H TYR A 32 -5.153 -0.561 -10.893 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.381 -2.943 -9.396 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.458 -0.032 -9.350 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.729 -1.318 -8.409 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.907 -3.425 -9.771 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.587 0.460 -11.494 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.501 -4.047 -11.721 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.111 -0.131 -13.403 1.00 0.00 H new ATOM 0 HH TYR A 32 0.129 -3.438 -13.830 1.00 0.00 H new ATOM 496 N LEU A 33 -5.247 -2.578 -7.167 1.00 0.00 N ATOM 497 CA LEU A 33 -5.808 -2.544 -5.827 1.00 0.00 C ATOM 498 C LEU A 33 -4.734 -3.136 -4.923 1.00 0.00 C ATOM 499 O LEU A 33 -4.351 -4.290 -5.106 1.00 0.00 O ATOM 500 CB LEU A 33 -7.130 -3.327 -5.791 1.00 0.00 C ATOM 501 CG LEU A 33 -7.875 -3.215 -4.447 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.376 -3.432 -4.674 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.385 -4.233 -3.405 1.00 0.00 C ATOM 0 H LEU A 33 -4.728 -3.437 -7.348 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.060 -1.537 -5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.779 -2.965 -6.588 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.926 -4.378 -5.998 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.674 -2.217 -4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.903 -3.353 -3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.753 -2.675 -5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.540 -4.422 -5.098 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.947 -4.105 -2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.536 -5.244 -3.785 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.324 -4.073 -3.211 1.00 0.00 H new ATOM 515 N CYS A 34 -4.237 -2.343 -3.967 1.00 0.00 N ATOM 516 CA CYS A 34 -3.131 -2.727 -3.105 1.00 0.00 C ATOM 517 C CYS A 34 -3.564 -2.817 -1.647 1.00 0.00 C ATOM 518 O CYS A 34 -4.084 -1.850 -1.092 1.00 0.00 O ATOM 519 CB CYS A 34 -2.000 -1.710 -3.255 1.00 0.00 C ATOM 520 SG CYS A 34 -1.325 -1.574 -4.926 1.00 0.00 S ATOM 0 H CYS A 34 -4.600 -1.409 -3.774 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.785 -3.715 -3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.366 -0.731 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.194 -1.980 -2.573 1.00 0.00 H new ATOM 525 N LYS A 35 -3.331 -3.980 -1.029 1.00 0.00 N ATOM 526 CA LYS A 35 -3.569 -4.206 0.386 1.00 0.00 C ATOM 527 C LYS A 35 -2.301 -3.728 1.095 1.00 0.00 C ATOM 528 O LYS A 35 -1.381 -4.505 1.347 1.00 0.00 O ATOM 529 CB LYS A 35 -3.896 -5.683 0.648 1.00 0.00 C ATOM 530 CG LYS A 35 -5.145 -6.102 -0.141 1.00 0.00 C ATOM 531 CD LYS A 35 -5.580 -7.526 0.221 1.00 0.00 C ATOM 532 CE LYS A 35 -6.800 -7.969 -0.597 1.00 0.00 C ATOM 533 NZ LYS A 35 -6.495 -8.100 -2.033 1.00 0.00 N ATOM 0 H LYS A 35 -2.965 -4.800 -1.514 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.433 -3.659 0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.050 -6.306 0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.061 -5.842 1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.959 -5.407 0.066 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.940 -6.043 -1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.754 -8.215 0.046 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.816 -7.576 1.284 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.162 -8.924 -0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.605 -7.247 -0.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.987 -7.352 -2.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.469 -8.011 -2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.814 -9.030 -2.372 1.00 0.00 H new ATOM 547 N CYS A 36 -2.258 -2.422 1.378 1.00 0.00 N ATOM 548 CA CYS A 36 -1.093 -1.758 1.941 1.00 0.00 C ATOM 549 C CYS A 36 -0.957 -1.950 3.446 1.00 0.00 C ATOM 550 O CYS A 36 -1.897 -2.355 4.127 1.00 0.00 O ATOM 551 CB CYS A 36 -1.079 -0.286 1.526 1.00 0.00 C ATOM 552 SG CYS A 36 -0.960 -0.097 -0.270 1.00 0.00 S ATOM 0 H CYS A 36 -3.046 -1.794 1.218 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.207 -2.237 1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.986 0.201 1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.238 0.218 2.001 1.00 0.00 H new ATOM 557 N GLN A 37 0.248 -1.659 3.948 1.00 0.00 N ATOM 558 CA GLN A 37 0.609 -1.838 5.343 1.00 0.00 C ATOM 559 C GLN A 37 -0.088 -0.768 6.191 1.00 0.00 C ATOM 560 O GLN A 37 -0.372 0.319 5.685 1.00 0.00 O ATOM 561 CB GLN A 37 2.139 -1.769 5.481 1.00 0.00 C ATOM 562 CG GLN A 37 2.847 -2.903 4.724 1.00 0.00 C ATOM 563 CD GLN A 37 2.447 -4.295 5.215 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.226 -4.500 6.406 1.00 0.00 O ATOM 565 NE2 GLN A 37 2.351 -5.258 4.297 1.00 0.00 N ATOM 0 H GLN A 37 1.008 -1.286 3.379 1.00 0.00 H new ATOM 0 HA GLN A 37 0.280 -2.814 5.701 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.492 -0.809 5.105 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.408 -1.817 6.536 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.619 -2.820 3.661 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.925 -2.784 4.829 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.542 -5.049 3.317 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.086 -6.203 4.575 1.00 0.00 H new ATOM 574 N PRO A 38 -0.383 -1.059 7.469 1.00 0.00 N ATOM 575 CA PRO A 38 -1.112 -0.154 8.340 1.00 0.00 C ATOM 576 C PRO A 38 -0.297 1.112 8.603 1.00 0.00 C ATOM 577 O PRO A 38 0.708 1.077 9.310 1.00 0.00 O ATOM 578 CB PRO A 38 -1.399 -0.944 9.620 1.00 0.00 C ATOM 579 CG PRO A 38 -0.297 -2.002 9.645 1.00 0.00 C ATOM 580 CD PRO A 38 -0.082 -2.301 8.162 1.00 0.00 C ATOM 0 HA PRO A 38 -2.045 0.188 7.891 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.361 -0.305 10.502 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.390 -1.398 9.597 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.611 -1.629 10.118 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.602 -2.891 10.197 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.943 -2.619 7.970 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.734 -3.107 7.825 1.00 0.00 H new ATOM 588 N GLY A 39 -0.756 2.224 8.020 1.00 0.00 N ATOM 589 CA GLY A 39 -0.202 3.552 8.206 1.00 0.00 C ATOM 590 C GLY A 39 0.428 4.106 6.928 1.00 0.00 C ATOM 591 O GLY A 39 1.458 4.774 7.008 1.00 0.00 O ATOM 0 H GLY A 39 -1.553 2.214 7.384 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.989 4.227 8.542 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.550 3.522 8.995 1.00 0.00 H new ATOM 595 N PHE A 40 -0.191 3.848 5.765 1.00 0.00 N ATOM 596 CA PHE A 40 0.222 4.396 4.478 1.00 0.00 C ATOM 597 C PHE A 40 -0.998 4.867 3.691 1.00 0.00 C ATOM 598 O PHE A 40 -2.097 4.343 3.868 1.00 0.00 O ATOM 599 CB PHE A 40 1.033 3.373 3.673 1.00 0.00 C ATOM 600 CG PHE A 40 2.441 3.214 4.202 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.460 4.064 3.736 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.729 2.245 5.180 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.720 4.051 4.358 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.008 2.190 5.757 1.00 0.00 C ATOM 605 CZ PHE A 40 4.994 3.116 5.371 1.00 0.00 C ATOM 0 H PHE A 40 -1.007 3.240 5.699 1.00 0.00 H new ATOM 0 HA PHE A 40 0.869 5.254 4.663 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.526 2.408 3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.072 3.684 2.629 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.275 4.725 2.902 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.967 1.544 5.487 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.478 4.759 4.058 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.235 1.437 6.497 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.961 3.109 5.853 1.00 0.00 H new ATOM 615 N THR A 41 -0.784 5.862 2.824 1.00 0.00 N ATOM 616 CA THR A 41 -1.793 6.429 1.947 1.00 0.00 C ATOM 617 C THR A 41 -1.152 6.875 0.631 1.00 0.00 C ATOM 618 O THR A 41 0.074 6.915 0.494 1.00 0.00 O ATOM 619 CB THR A 41 -2.556 7.559 2.660 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.724 7.881 1.932 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.713 8.825 2.836 1.00 0.00 C ATOM 0 H THR A 41 0.129 6.304 2.716 1.00 0.00 H new ATOM 0 HA THR A 41 -2.533 5.668 1.699 1.00 0.00 H new ATOM 0 HB THR A 41 -2.809 7.190 3.654 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.208 8.600 2.390 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.303 9.587 3.345 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.829 8.594 3.430 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.406 9.196 1.858 1.00 0.00 H new ATOM 629 N GLY A 42 -2.017 7.207 -0.332 1.00 0.00 N ATOM 630 CA GLY A 42 -1.661 7.549 -1.697 1.00 0.00 C ATOM 631 C GLY A 42 -1.903 6.327 -2.582 1.00 0.00 C ATOM 632 O GLY A 42 -1.947 5.200 -2.087 1.00 0.00 O ATOM 0 H GLY A 42 -3.023 7.244 -0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.258 8.392 -2.044 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.616 7.855 -1.751 1.00 0.00 H new ATOM 636 N ALA A 43 -2.060 6.547 -3.893 1.00 0.00 N ATOM 637 CA ALA A 43 -2.335 5.491 -4.863 1.00 0.00 C ATOM 638 C ALA A 43 -1.296 4.369 -4.786 1.00 0.00 C ATOM 639 O ALA A 43 -1.648 3.194 -4.869 1.00 0.00 O ATOM 640 CB ALA A 43 -2.379 6.091 -6.271 1.00 0.00 C ATOM 0 H ALA A 43 -1.998 7.476 -4.310 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.303 5.049 -4.626 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.584 5.303 -6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -3.165 6.844 -6.321 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.419 6.553 -6.500 1.00 0.00 H new ATOM 646 N ARG A 44 -0.023 4.746 -4.622 1.00 0.00 N ATOM 647 CA ARG A 44 1.106 3.832 -4.540 1.00 0.00 C ATOM 648 C ARG A 44 1.541 3.563 -3.090 1.00 0.00 C ATOM 649 O ARG A 44 2.576 2.932 -2.881 1.00 0.00 O ATOM 650 CB ARG A 44 2.256 4.411 -5.373 1.00 0.00 C ATOM 651 CG ARG A 44 1.857 4.593 -6.846 1.00 0.00 C ATOM 652 CD ARG A 44 3.080 4.888 -7.720 1.00 0.00 C ATOM 653 NE ARG A 44 4.031 3.769 -7.710 1.00 0.00 N ATOM 654 CZ ARG A 44 5.190 3.745 -8.386 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.549 4.774 -9.166 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.998 2.683 -8.281 1.00 0.00 N ATOM 0 H ARG A 44 0.251 5.725 -4.541 1.00 0.00 H new ATOM 0 HA ARG A 44 0.807 2.863 -4.940 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.559 5.372 -4.957 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.120 3.750 -5.309 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.360 3.692 -7.205 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.140 5.409 -6.933 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.759 5.085 -8.743 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.575 5.791 -7.362 1.00 0.00 H new ATOM 0 HE ARG A 44 3.793 2.951 -7.149 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.939 5.587 -9.251 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.432 4.744 -9.675 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.732 1.896 -7.689 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.880 2.661 -8.793 1.00 0.00 H new ATOM 670 N CYS A 45 0.773 4.026 -2.089 1.00 0.00 N ATOM 671 CA CYS A 45 1.059 3.835 -0.667 1.00 0.00 C ATOM 672 C CYS A 45 2.471 4.305 -0.310 1.00 0.00 C ATOM 673 O CYS A 45 3.199 3.629 0.414 1.00 0.00 O ATOM 674 CB CYS A 45 0.778 2.384 -0.268 1.00 0.00 C ATOM 675 SG CYS A 45 -0.948 1.921 -0.558 1.00 0.00 S ATOM 0 H CYS A 45 -0.083 4.555 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 45 0.390 4.463 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.431 1.720 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.018 2.245 0.786 1.00 0.00 H new ATOM 680 N THR A 46 2.844 5.476 -0.835 1.00 0.00 N ATOM 681 CA THR A 46 4.151 6.093 -0.675 1.00 0.00 C ATOM 682 C THR A 46 4.193 6.964 0.578 1.00 0.00 C ATOM 683 O THR A 46 5.226 7.023 1.243 1.00 0.00 O ATOM 684 CB THR A 46 4.459 6.948 -1.915 1.00 0.00 C ATOM 685 OG1 THR A 46 3.358 7.781 -2.219 1.00 0.00 O ATOM 686 CG2 THR A 46 4.779 6.080 -3.132 1.00 0.00 C ATOM 0 H THR A 46 2.212 6.038 -1.406 1.00 0.00 H new ATOM 0 HA THR A 46 4.900 5.309 -0.568 1.00 0.00 H new ATOM 0 HB THR A 46 5.334 7.556 -1.683 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.490 8.661 -1.808 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.991 6.719 -3.989 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.649 5.459 -2.918 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.925 5.442 -3.358 1.00 0.00 H new ATOM 694 N GLU A 47 3.080 7.638 0.900 1.00 0.00 N ATOM 695 CA GLU A 47 3.031 8.592 1.994 1.00 0.00 C ATOM 696 C GLU A 47 2.651 7.895 3.294 1.00 0.00 C ATOM 697 O GLU A 47 1.550 7.364 3.406 1.00 0.00 O ATOM 698 CB GLU A 47 2.025 9.710 1.672 1.00 0.00 C ATOM 699 CG GLU A 47 2.217 10.333 0.283 1.00 0.00 C ATOM 700 CD GLU A 47 3.659 10.767 0.036 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.077 11.751 0.684 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.317 10.103 -0.794 1.00 0.00 O ATOM 0 H GLU A 47 2.195 7.531 0.405 1.00 0.00 H new ATOM 0 HA GLU A 47 4.020 9.033 2.118 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.014 9.308 1.743 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.111 10.492 2.426 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.921 9.613 -0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.558 11.195 0.180 1.00 0.00 H new ATOM 709 N ASN A 48 3.556 7.901 4.278 1.00 0.00 N ATOM 710 CA ASN A 48 3.271 7.370 5.603 1.00 0.00 C ATOM 711 C ASN A 48 2.322 8.322 6.337 1.00 0.00 C ATOM 712 O ASN A 48 2.337 9.527 6.086 1.00 0.00 O ATOM 713 CB ASN A 48 4.571 7.161 6.388 1.00 0.00 C ATOM 714 CG ASN A 48 5.281 8.480 6.686 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.984 9.012 5.830 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.102 9.011 7.898 1.00 0.00 N ATOM 0 H ASN A 48 4.500 8.273 4.174 1.00 0.00 H new ATOM 0 HA ASN A 48 2.786 6.398 5.510 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.350 6.649 7.325 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.237 6.512 5.819 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.557 9.891 8.142 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.510 8.537 8.580 1.00 0.00 H new ATOM 723 N VAL A 49 1.503 7.776 7.241 1.00 0.00 N ATOM 724 CA VAL A 49 0.560 8.524 8.070 1.00 0.00 C ATOM 725 C VAL A 49 0.711 8.075 9.529 1.00 0.00 C ATOM 726 O VAL A 49 1.413 7.097 9.783 1.00 0.00 O ATOM 727 CB VAL A 49 -0.872 8.375 7.518 1.00 0.00 C ATOM 728 CG1 VAL A 49 -1.088 9.351 6.361 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.196 6.947 7.089 1.00 0.00 C ATOM 0 H VAL A 49 1.479 6.772 7.419 1.00 0.00 H new ATOM 0 HA VAL A 49 0.779 9.591 8.039 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.559 8.615 8.330 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.102 9.240 5.976 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.944 10.372 6.714 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.373 9.138 5.567 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.217 6.904 6.709 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.504 6.636 6.306 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.099 6.279 7.945 1.00 0.00 H new