USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 454 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 25 THR OG1 : rot 138:sc= -2.81! USER MOD Set 1.2: A 29 TYR OH : rot -174:sc= -8.1! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -1.4 (180deg=-3.27!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0468 X(o=-0.047,f=0) USER MOD Single : A 12 THR OG1 : rot 170:sc= -12.2! USER MOD Single : A 14 ASN :FLIP amide:sc= 0.945 F(o=-0.71,f=0.94) USER MOD Single : A 15 SER OG : rot 61:sc= -3.49! USER MOD Single : A 17 THR OG1 : rot -170:sc= -1.63 USER MOD Single : A 18 ASN : amide:sc= -0.0078 X(o=-0.0078,f=-0.11) USER MOD Single : A 21 LYS NZ :NH3+ 134:sc= -0.0431 (180deg=-1.04) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -3.84 K(o=-3.8,f=-5.1!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= -3.64! C(o=-6.5!,f=-3.6!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot -83:sc= 0.759 USER MOD Single : A 51 GLN : amide:sc= -0.12 K(o=-0.12,f=-1.3) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 39:sc= 0.0175 USER MOD ----------------------------------------------------------------- ATOM 32 N VAL A 3 8.649 -9.814 0.631 1.00 0.00 N ATOM 33 CA VAL A 3 7.173 -9.655 0.575 1.00 0.00 C ATOM 34 C VAL A 3 6.579 -9.963 1.953 1.00 0.00 C ATOM 35 O VAL A 3 5.506 -9.511 2.292 1.00 0.00 O ATOM 36 CB VAL A 3 6.596 -10.607 -0.477 1.00 0.00 C ATOM 37 CG1 VAL A 3 6.541 -12.032 0.082 1.00 0.00 C ATOM 38 CG2 VAL A 3 5.184 -10.154 -0.852 1.00 0.00 C ATOM 0 HA VAL A 3 6.921 -8.631 0.299 1.00 0.00 H new ATOM 0 HB VAL A 3 7.234 -10.593 -1.361 1.00 0.00 H new ATOM 0 HG11 VAL A 3 6.130 -12.703 -0.672 1.00 0.00 H new ATOM 0 HG12 VAL A 3 7.547 -12.358 0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.908 -12.051 0.969 1.00 0.00 H new ATOM 0 HG21 VAL A 3 4.772 -10.830 -1.601 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.551 -10.165 0.035 1.00 0.00 H new ATOM 0 HG23 VAL A 3 5.222 -9.143 -1.258 1.00 0.00 H new ATOM 48 N GLU A 4 7.272 -10.725 2.754 1.00 0.00 N ATOM 49 CA GLU A 4 6.741 -11.046 4.109 1.00 0.00 C ATOM 50 C GLU A 4 6.629 -9.756 4.923 1.00 0.00 C ATOM 51 O GLU A 4 5.624 -9.494 5.551 1.00 0.00 O ATOM 52 CB GLU A 4 7.688 -12.018 4.813 1.00 0.00 C ATOM 53 CG GLU A 4 7.156 -12.323 6.215 1.00 0.00 C ATOM 54 CD GLU A 4 8.142 -13.232 6.950 1.00 0.00 C ATOM 55 OE1 GLU A 4 8.322 -14.356 6.509 1.00 0.00 O ATOM 56 OE2 GLU A 4 8.700 -12.789 7.939 1.00 0.00 O ATOM 0 H GLU A 4 8.178 -11.137 2.531 1.00 0.00 H new ATOM 0 HA GLU A 4 5.757 -11.507 4.018 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.775 -12.939 4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.687 -11.587 4.877 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.016 -11.396 6.771 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.181 -12.806 6.148 1.00 0.00 H new ATOM 63 N SER A 5 7.654 -8.947 4.916 1.00 0.00 N ATOM 64 CA SER A 5 7.609 -7.672 5.685 1.00 0.00 C ATOM 65 C SER A 5 6.810 -6.634 4.900 1.00 0.00 C ATOM 66 O SER A 5 5.940 -5.974 5.435 1.00 0.00 O ATOM 67 CB SER A 5 9.031 -7.159 5.905 1.00 0.00 C ATOM 68 OG SER A 5 9.479 -7.550 7.196 1.00 0.00 O ATOM 0 H SER A 5 8.523 -9.116 4.409 1.00 0.00 H new ATOM 0 HA SER A 5 7.132 -7.846 6.650 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.696 -7.560 5.140 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.056 -6.073 5.813 1.00 0.00 H new ATOM 0 HG SER A 5 10.392 -7.223 7.338 1.00 0.00 H new ATOM 74 N CYS A 6 7.087 -6.487 3.633 1.00 0.00 N ATOM 75 CA CYS A 6 6.324 -5.495 2.825 1.00 0.00 C ATOM 76 C CYS A 6 4.831 -5.775 3.009 1.00 0.00 C ATOM 77 O CYS A 6 3.998 -4.905 2.849 1.00 0.00 O ATOM 78 CB CYS A 6 6.691 -5.634 1.343 1.00 0.00 C ATOM 79 SG CYS A 6 8.369 -5.010 1.065 1.00 0.00 S ATOM 0 H CYS A 6 7.803 -7.007 3.126 1.00 0.00 H new ATOM 0 HA CYS A 6 6.565 -4.484 3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.627 -6.679 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.981 -5.080 0.729 1.00 0.00 H new ATOM 84 N LEU A 7 4.494 -6.990 3.352 1.00 0.00 N ATOM 85 CA LEU A 7 3.062 -7.345 3.559 1.00 0.00 C ATOM 86 C LEU A 7 2.756 -7.316 5.057 1.00 0.00 C ATOM 87 O LEU A 7 1.637 -7.088 5.472 1.00 0.00 O ATOM 88 CB LEU A 7 2.802 -8.733 2.977 1.00 0.00 C ATOM 89 CG LEU A 7 3.042 -8.674 1.467 1.00 0.00 C ATOM 90 CD1 LEU A 7 2.715 -10.027 0.833 1.00 0.00 C ATOM 91 CD2 LEU A 7 2.151 -7.587 0.863 1.00 0.00 C ATOM 0 H LEU A 7 5.153 -7.754 3.498 1.00 0.00 H new ATOM 0 HA LEU A 7 2.413 -6.629 3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.462 -9.468 3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.780 -9.047 3.187 1.00 0.00 H new ATOM 0 HG LEU A 7 4.089 -8.441 1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.888 -9.977 -0.242 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.353 -10.796 1.268 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.670 -10.274 1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.316 -7.538 -0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.105 -7.823 1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.396 -6.624 1.312 1.00 0.00 H new ATOM 103 N ALA A 8 3.763 -7.488 5.868 1.00 0.00 N ATOM 104 CA ALA A 8 3.570 -7.409 7.344 1.00 0.00 C ATOM 105 C ALA A 8 3.616 -5.925 7.731 1.00 0.00 C ATOM 106 O ALA A 8 3.534 -5.559 8.886 1.00 0.00 O ATOM 107 CB ALA A 8 4.695 -8.163 8.059 1.00 0.00 C ATOM 0 H ALA A 8 4.719 -7.681 5.569 1.00 0.00 H new ATOM 0 HA ALA A 8 2.619 -7.858 7.632 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.547 -8.101 9.137 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.685 -9.209 7.751 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.655 -7.717 7.798 1.00 0.00 H new ATOM 113 N LYS A 9 3.745 -5.084 6.737 1.00 0.00 N ATOM 114 CA LYS A 9 3.797 -3.613 6.926 1.00 0.00 C ATOM 115 C LYS A 9 2.678 -3.157 7.873 1.00 0.00 C ATOM 116 O LYS A 9 1.948 -3.974 8.398 1.00 0.00 O ATOM 117 CB LYS A 9 3.584 -3.015 5.534 1.00 0.00 C ATOM 118 CG LYS A 9 4.924 -2.546 4.970 1.00 0.00 C ATOM 119 CD LYS A 9 4.704 -1.919 3.594 1.00 0.00 C ATOM 120 CE LYS A 9 5.847 -0.950 3.286 1.00 0.00 C ATOM 121 NZ LYS A 9 6.102 -0.086 4.474 1.00 0.00 N ATOM 0 H LYS A 9 3.819 -5.376 5.763 1.00 0.00 H new ATOM 0 HA LYS A 9 4.742 -3.295 7.366 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.139 -3.758 4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.888 -2.178 5.589 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.381 -1.821 5.643 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.613 -3.387 4.893 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.657 -2.697 2.832 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.750 -1.392 3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.748 -1.505 3.027 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.593 -0.334 2.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.600 0.777 4.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.197 0.172 4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.688 -0.603 5.160 1.00 0.00 H new ATOM 135 N PRO A 10 2.541 -1.857 8.041 1.00 0.00 N ATOM 136 CA PRO A 10 1.481 -1.295 8.893 1.00 0.00 C ATOM 137 C PRO A 10 0.143 -1.405 8.154 1.00 0.00 C ATOM 138 O PRO A 10 -0.893 -1.005 8.648 1.00 0.00 O ATOM 139 CB PRO A 10 1.908 0.161 9.103 1.00 0.00 C ATOM 140 CG PRO A 10 2.864 0.505 7.940 1.00 0.00 C ATOM 141 CD PRO A 10 3.406 -0.835 7.405 1.00 0.00 C ATOM 0 HA PRO A 10 1.351 -1.807 9.846 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.043 0.824 9.104 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.405 0.285 10.065 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.340 1.052 7.156 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.678 1.143 8.283 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.346 -0.883 6.318 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.453 -0.977 7.673 1.00 0.00 H new ATOM 149 N HIS A 11 0.176 -1.971 6.972 1.00 0.00 N ATOM 150 CA HIS A 11 -1.049 -2.169 6.161 1.00 0.00 C ATOM 151 C HIS A 11 -1.571 -0.857 5.594 1.00 0.00 C ATOM 152 O HIS A 11 -1.210 0.225 6.009 1.00 0.00 O ATOM 153 CB HIS A 11 -2.149 -2.829 6.988 1.00 0.00 C ATOM 154 CG HIS A 11 -2.118 -4.317 6.749 1.00 0.00 C ATOM 155 ND1 HIS A 11 -3.279 -5.061 6.613 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.078 -5.214 6.617 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.919 -6.343 6.413 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.592 -6.491 6.405 1.00 0.00 N ATOM 0 H HIS A 11 1.030 -2.311 6.530 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.774 -2.821 5.332 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.004 -2.615 8.047 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.122 -2.424 6.711 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.029 -4.965 6.670 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.619 -7.154 6.276 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.067 -7.355 6.272 1.00 0.00 H new ATOM 166 N THR A 12 -2.432 -1.007 4.636 1.00 0.00 N ATOM 167 CA THR A 12 -3.085 0.122 3.927 1.00 0.00 C ATOM 168 C THR A 12 -2.873 1.484 4.606 1.00 0.00 C ATOM 169 O THR A 12 -2.427 2.416 3.970 1.00 0.00 O ATOM 170 CB THR A 12 -4.570 -0.241 3.814 1.00 0.00 C ATOM 171 OG1 THR A 12 -5.106 0.217 2.595 1.00 0.00 O ATOM 172 CG2 THR A 12 -5.365 0.340 4.985 1.00 0.00 C ATOM 0 H THR A 12 -2.727 -1.922 4.296 1.00 0.00 H new ATOM 0 HA THR A 12 -2.631 0.251 2.945 1.00 0.00 H new ATOM 0 HB THR A 12 -4.649 -1.328 3.845 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.002 -0.160 2.469 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.416 0.069 4.882 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.977 -0.060 5.922 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.269 1.426 4.987 1.00 0.00 H new ATOM 180 N GLU A 13 -3.189 1.633 5.860 1.00 0.00 N ATOM 181 CA GLU A 13 -2.994 2.972 6.494 1.00 0.00 C ATOM 182 C GLU A 13 -1.625 3.526 6.097 1.00 0.00 C ATOM 183 O GLU A 13 -0.607 3.192 6.671 1.00 0.00 O ATOM 184 CB GLU A 13 -3.086 2.859 8.015 1.00 0.00 C ATOM 185 CG GLU A 13 -3.158 4.264 8.622 1.00 0.00 C ATOM 186 CD GLU A 13 -2.131 4.384 9.750 1.00 0.00 C ATOM 187 OE1 GLU A 13 -1.111 3.721 9.669 1.00 0.00 O ATOM 188 OE2 GLU A 13 -2.384 5.137 10.676 1.00 0.00 O ATOM 0 H GLU A 13 -3.566 0.905 6.466 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.777 3.647 6.148 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.968 2.283 8.296 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.219 2.326 8.405 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.962 5.014 7.855 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -4.160 4.455 9.006 1.00 0.00 H new ATOM 195 N ASN A 14 -1.607 4.363 5.100 1.00 0.00 N ATOM 196 CA ASN A 14 -0.334 4.952 4.613 1.00 0.00 C ATOM 197 C ASN A 14 -0.636 5.692 3.312 1.00 0.00 C ATOM 198 O ASN A 14 -1.750 6.127 3.089 1.00 0.00 O ATOM 199 CB ASN A 14 0.677 3.833 4.343 1.00 0.00 C ATOM 200 CG ASN A 14 1.905 4.024 5.234 1.00 0.00 C ATOM 201 OD1 ASN A 14 2.998 4.516 4.720 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 1.870 3.721 6.411 1.00 0.00 N flip ATOM 0 H ASN A 14 -2.438 4.669 4.593 1.00 0.00 H new ATOM 0 HA ASN A 14 0.085 5.632 5.355 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.221 2.862 4.538 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.972 3.841 3.294 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.015 3.336 6.813 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.695 3.852 6.996 1.00 0.00 H new ATOM 209 N SER A 15 0.321 5.836 2.441 1.00 0.00 N ATOM 210 CA SER A 15 0.027 6.541 1.171 1.00 0.00 C ATOM 211 C SER A 15 1.277 6.617 0.306 1.00 0.00 C ATOM 212 O SER A 15 2.358 6.235 0.710 1.00 0.00 O ATOM 213 CB SER A 15 -0.459 7.953 1.484 1.00 0.00 C ATOM 214 OG SER A 15 -0.373 8.752 0.312 1.00 0.00 O ATOM 0 H SER A 15 1.278 5.501 2.552 1.00 0.00 H new ATOM 0 HA SER A 15 -0.743 5.992 0.629 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.488 7.924 1.843 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.144 8.389 2.280 1.00 0.00 H new ATOM 0 HG SER A 15 -0.942 8.369 -0.388 1.00 0.00 H new ATOM 220 N PHE A 16 1.128 7.111 -0.887 1.00 0.00 N ATOM 221 CA PHE A 16 2.289 7.226 -1.801 1.00 0.00 C ATOM 222 C PHE A 16 1.918 8.187 -2.935 1.00 0.00 C ATOM 223 O PHE A 16 0.761 8.510 -3.121 1.00 0.00 O ATOM 224 CB PHE A 16 2.613 5.847 -2.372 1.00 0.00 C ATOM 225 CG PHE A 16 3.930 5.906 -3.101 1.00 0.00 C ATOM 226 CD1 PHE A 16 5.129 5.667 -2.418 1.00 0.00 C ATOM 227 CD2 PHE A 16 3.949 6.208 -4.462 1.00 0.00 C ATOM 228 CE1 PHE A 16 6.348 5.731 -3.104 1.00 0.00 C ATOM 229 CE2 PHE A 16 5.164 6.273 -5.150 1.00 0.00 C ATOM 230 CZ PHE A 16 6.366 6.036 -4.471 1.00 0.00 C ATOM 0 H PHE A 16 0.243 7.443 -1.270 1.00 0.00 H new ATOM 0 HA PHE A 16 3.161 7.605 -1.268 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.661 5.111 -1.570 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.823 5.527 -3.051 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.113 5.434 -1.364 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.023 6.392 -4.986 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.274 5.545 -2.580 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.176 6.506 -6.205 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.306 6.088 -5.001 1.00 0.00 H new ATOM 240 N THR A 17 2.871 8.656 -3.697 1.00 0.00 N ATOM 241 CA THR A 17 2.522 9.597 -4.802 1.00 0.00 C ATOM 242 C THR A 17 2.913 8.997 -6.155 1.00 0.00 C ATOM 243 O THR A 17 3.567 7.980 -6.229 1.00 0.00 O ATOM 244 CB THR A 17 3.227 10.941 -4.593 1.00 0.00 C ATOM 245 OG1 THR A 17 3.583 11.489 -5.854 1.00 0.00 O ATOM 246 CG2 THR A 17 4.486 10.744 -3.743 1.00 0.00 C ATOM 0 H THR A 17 3.862 8.433 -3.605 1.00 0.00 H new ATOM 0 HA THR A 17 1.445 9.762 -4.794 1.00 0.00 H new ATOM 0 HB THR A 17 2.553 11.624 -4.076 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.169 12.263 -5.721 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.982 11.704 -3.599 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.209 10.329 -2.774 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.164 10.058 -4.251 1.00 0.00 H new ATOM 254 N ASN A 18 2.488 9.601 -7.231 1.00 0.00 N ATOM 255 CA ASN A 18 2.809 9.028 -8.568 1.00 0.00 C ATOM 256 C ASN A 18 2.028 7.720 -8.717 1.00 0.00 C ATOM 257 O ASN A 18 2.304 6.903 -9.573 1.00 0.00 O ATOM 258 CB ASN A 18 4.310 8.747 -8.665 1.00 0.00 C ATOM 259 CG ASN A 18 4.852 9.306 -9.981 1.00 0.00 C ATOM 260 OD1 ASN A 18 4.724 10.484 -10.253 1.00 0.00 O ATOM 261 ND2 ASN A 18 5.457 8.506 -10.816 1.00 0.00 N ATOM 0 H ASN A 18 1.937 10.459 -7.243 1.00 0.00 H new ATOM 0 HA ASN A 18 2.536 9.728 -9.357 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.831 9.203 -7.823 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.494 7.674 -8.611 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.822 8.869 -11.696 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.565 7.518 -10.588 1.00 0.00 H new ATOM 268 N VAL A 19 1.059 7.526 -7.864 1.00 0.00 N ATOM 269 CA VAL A 19 0.238 6.285 -7.894 1.00 0.00 C ATOM 270 C VAL A 19 -0.097 5.874 -9.328 1.00 0.00 C ATOM 271 O VAL A 19 -0.158 6.687 -10.229 1.00 0.00 O ATOM 272 CB VAL A 19 -1.064 6.553 -7.142 1.00 0.00 C ATOM 273 CG1 VAL A 19 -1.911 5.282 -7.110 1.00 0.00 C ATOM 274 CG2 VAL A 19 -0.743 6.995 -5.714 1.00 0.00 C ATOM 0 H VAL A 19 0.798 8.189 -7.134 1.00 0.00 H new ATOM 0 HA VAL A 19 0.805 5.478 -7.430 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.621 7.341 -7.649 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.839 5.477 -6.573 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.140 4.972 -8.129 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.359 4.489 -6.605 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.671 7.187 -5.175 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.185 6.208 -5.206 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.144 7.905 -5.741 1.00 0.00 H new ATOM 284 N TRP A 20 -0.348 4.609 -9.525 1.00 0.00 N ATOM 285 CA TRP A 20 -0.722 4.105 -10.876 1.00 0.00 C ATOM 286 C TRP A 20 -1.832 3.063 -10.689 1.00 0.00 C ATOM 287 O TRP A 20 -2.284 2.822 -9.588 1.00 0.00 O ATOM 288 CB TRP A 20 0.515 3.490 -11.575 1.00 0.00 C ATOM 289 CG TRP A 20 0.512 1.990 -11.469 1.00 0.00 C ATOM 290 CD1 TRP A 20 -0.072 1.144 -12.353 1.00 0.00 C ATOM 291 CD2 TRP A 20 1.117 1.151 -10.445 1.00 0.00 C ATOM 292 NE1 TRP A 20 0.109 -0.156 -11.918 1.00 0.00 N ATOM 293 CE2 TRP A 20 0.845 -0.204 -10.752 1.00 0.00 C ATOM 294 CE3 TRP A 20 1.861 1.433 -9.287 1.00 0.00 C ATOM 295 CZ2 TRP A 20 1.297 -1.241 -9.939 1.00 0.00 C ATOM 296 CZ3 TRP A 20 2.320 0.391 -8.469 1.00 0.00 C ATOM 297 CH2 TRP A 20 2.038 -0.943 -8.794 1.00 0.00 C ATOM 0 H TRP A 20 -0.309 3.895 -8.798 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.081 4.916 -11.510 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.525 3.783 -12.625 1.00 0.00 H new ATOM 0 HB3 TRP A 20 1.425 3.887 -11.125 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.594 1.438 -13.252 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -0.256 -0.978 -12.399 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.080 2.458 -9.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 1.076 -2.267 -10.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.894 0.618 -7.583 1.00 0.00 H new ATOM 0 HH2 TRP A 20 2.394 -1.740 -8.159 1.00 0.00 H new ATOM 308 N LYS A 21 -2.262 2.432 -11.740 1.00 0.00 N ATOM 309 CA LYS A 21 -3.323 1.399 -11.591 1.00 0.00 C ATOM 310 C LYS A 21 -3.123 0.313 -12.643 1.00 0.00 C ATOM 311 O LYS A 21 -3.211 0.560 -13.829 1.00 0.00 O ATOM 312 CB LYS A 21 -4.701 2.029 -11.768 1.00 0.00 C ATOM 313 CG LYS A 21 -5.763 0.990 -11.411 1.00 0.00 C ATOM 314 CD LYS A 21 -6.979 1.160 -12.324 1.00 0.00 C ATOM 315 CE LYS A 21 -7.080 -0.041 -13.267 1.00 0.00 C ATOM 316 NZ LYS A 21 -7.264 -1.286 -12.470 1.00 0.00 N ATOM 0 H LYS A 21 -1.929 2.584 -12.692 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.258 0.964 -10.594 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.801 2.906 -11.129 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.833 2.367 -12.796 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.353 -0.014 -11.518 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.060 1.103 -10.368 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.887 1.244 -11.727 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.889 2.081 -12.899 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.917 0.091 -13.953 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.178 -0.116 -13.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.024 -1.858 -12.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.379 -1.832 -12.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.517 -1.038 -11.492 1.00 0.00 H new ATOM 330 N ASP A 22 -2.851 -0.890 -12.222 1.00 0.00 N ATOM 331 CA ASP A 22 -2.642 -1.983 -13.201 1.00 0.00 C ATOM 332 C ASP A 22 -3.944 -2.762 -13.391 1.00 0.00 C ATOM 333 O ASP A 22 -4.571 -3.196 -12.436 1.00 0.00 O ATOM 334 CB ASP A 22 -1.559 -2.927 -12.681 1.00 0.00 C ATOM 335 CG ASP A 22 -0.388 -2.955 -13.665 1.00 0.00 C ATOM 336 OD1 ASP A 22 -0.629 -2.760 -14.845 1.00 0.00 O ATOM 337 OD2 ASP A 22 0.728 -3.171 -13.222 1.00 0.00 O ATOM 0 H ASP A 22 -2.765 -1.160 -11.242 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.333 -1.558 -14.156 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.215 -2.598 -11.700 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.966 -3.930 -12.556 1.00 0.00 H new ATOM 342 N ASP A 23 -4.338 -2.958 -14.620 1.00 0.00 N ATOM 343 CA ASP A 23 -5.573 -3.734 -14.894 1.00 0.00 C ATOM 344 C ASP A 23 -5.209 -5.219 -14.844 1.00 0.00 C ATOM 345 O ASP A 23 -6.060 -6.083 -14.776 1.00 0.00 O ATOM 346 CB ASP A 23 -6.114 -3.373 -16.281 1.00 0.00 C ATOM 347 CG ASP A 23 -5.228 -3.998 -17.363 1.00 0.00 C ATOM 348 OD1 ASP A 23 -4.081 -3.594 -17.467 1.00 0.00 O ATOM 349 OD2 ASP A 23 -5.712 -4.868 -18.068 1.00 0.00 O ATOM 0 H ASP A 23 -3.853 -2.611 -15.447 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.342 -3.506 -14.156 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.138 -3.730 -16.386 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.140 -2.290 -16.400 1.00 0.00 H new ATOM 354 N LYS A 24 -3.934 -5.508 -14.859 1.00 0.00 N ATOM 355 CA LYS A 24 -3.475 -6.917 -14.792 1.00 0.00 C ATOM 356 C LYS A 24 -3.541 -7.361 -13.339 1.00 0.00 C ATOM 357 O LYS A 24 -4.217 -8.310 -12.993 1.00 0.00 O ATOM 358 CB LYS A 24 -2.029 -6.987 -15.276 1.00 0.00 C ATOM 359 CG LYS A 24 -2.002 -7.181 -16.792 1.00 0.00 C ATOM 360 CD LYS A 24 -0.807 -8.057 -17.172 1.00 0.00 C ATOM 361 CE LYS A 24 -1.306 -9.333 -17.849 1.00 0.00 C ATOM 362 NZ LYS A 24 -0.604 -9.510 -19.152 1.00 0.00 N ATOM 0 H LYS A 24 -3.187 -4.816 -14.916 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.099 -7.559 -15.414 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.501 -6.072 -15.007 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.510 -7.810 -14.785 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.929 -7.647 -17.126 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.932 -6.215 -17.292 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.142 -7.513 -17.843 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.228 -8.307 -16.283 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.124 -10.194 -17.206 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.383 -9.276 -18.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.943 -10.378 -19.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.799 -8.693 -19.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.420 -9.583 -18.987 1.00 0.00 H new ATOM 376 N THR A 25 -2.865 -6.654 -12.479 1.00 0.00 N ATOM 377 CA THR A 25 -2.909 -7.004 -11.040 1.00 0.00 C ATOM 378 C THR A 25 -4.317 -6.686 -10.547 1.00 0.00 C ATOM 379 O THR A 25 -4.853 -7.345 -9.678 1.00 0.00 O ATOM 380 CB THR A 25 -1.870 -6.180 -10.283 1.00 0.00 C ATOM 381 OG1 THR A 25 -1.939 -4.831 -10.710 1.00 0.00 O ATOM 382 CG2 THR A 25 -0.477 -6.737 -10.572 1.00 0.00 C ATOM 0 H THR A 25 -2.284 -5.849 -12.714 1.00 0.00 H new ATOM 0 HA THR A 25 -2.681 -8.057 -10.877 1.00 0.00 H new ATOM 0 HB THR A 25 -2.068 -6.232 -9.212 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.869 -4.238 -9.933 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.268 -6.151 -10.033 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.426 -7.776 -10.247 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.278 -6.681 -11.642 1.00 0.00 H new ATOM 390 N LEU A 26 -4.936 -5.702 -11.148 1.00 0.00 N ATOM 391 CA LEU A 26 -6.336 -5.353 -10.785 1.00 0.00 C ATOM 392 C LEU A 26 -6.415 -4.590 -9.462 1.00 0.00 C ATOM 393 O LEU A 26 -6.916 -5.102 -8.481 1.00 0.00 O ATOM 394 CB LEU A 26 -7.136 -6.646 -10.659 1.00 0.00 C ATOM 395 CG LEU A 26 -8.348 -6.583 -11.588 1.00 0.00 C ATOM 396 CD1 LEU A 26 -9.176 -7.860 -11.443 1.00 0.00 C ATOM 397 CD2 LEU A 26 -9.209 -5.372 -11.219 1.00 0.00 C ATOM 0 H LEU A 26 -4.525 -5.123 -11.880 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.740 -4.707 -11.564 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.510 -7.501 -10.916 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.461 -6.787 -9.628 1.00 0.00 H new ATOM 0 HG LEU A 26 -8.008 -6.490 -12.619 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.039 -7.811 -12.107 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.564 -8.722 -11.706 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.516 -7.958 -10.412 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.074 -5.325 -11.881 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.546 -5.466 -10.187 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.621 -4.461 -11.327 1.00 0.00 H new ATOM 409 N ASP A 27 -5.956 -3.368 -9.417 1.00 0.00 N ATOM 410 CA ASP A 27 -6.060 -2.614 -8.129 1.00 0.00 C ATOM 411 C ASP A 27 -5.244 -1.323 -8.176 1.00 0.00 C ATOM 412 O ASP A 27 -4.340 -1.176 -8.973 1.00 0.00 O ATOM 413 CB ASP A 27 -5.516 -3.491 -7.004 1.00 0.00 C ATOM 414 CG ASP A 27 -6.574 -3.647 -5.909 1.00 0.00 C ATOM 415 OD1 ASP A 27 -7.556 -2.924 -5.954 1.00 0.00 O ATOM 416 OD2 ASP A 27 -6.383 -4.485 -5.043 1.00 0.00 O ATOM 0 H ASP A 27 -5.524 -2.867 -10.193 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.106 -2.359 -7.960 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.238 -4.470 -7.396 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.612 -3.046 -6.588 1.00 0.00 H new ATOM 421 N ARG A 28 -5.528 -0.396 -7.293 1.00 0.00 N ATOM 422 CA ARG A 28 -4.726 0.853 -7.265 1.00 0.00 C ATOM 423 C ARG A 28 -3.381 0.479 -6.652 1.00 0.00 C ATOM 424 O ARG A 28 -3.302 -0.461 -5.890 1.00 0.00 O ATOM 425 CB ARG A 28 -5.429 1.898 -6.397 1.00 0.00 C ATOM 426 CG ARG A 28 -4.715 3.243 -6.539 1.00 0.00 C ATOM 427 CD ARG A 28 -5.108 3.891 -7.867 1.00 0.00 C ATOM 428 NE ARG A 28 -6.534 4.320 -7.809 1.00 0.00 N ATOM 429 CZ ARG A 28 -6.883 5.493 -8.260 1.00 0.00 C ATOM 430 NH1 ARG A 28 -6.213 6.555 -7.902 1.00 0.00 N ATOM 431 NH2 ARG A 28 -7.901 5.605 -9.068 1.00 0.00 N ATOM 0 H ARG A 28 -6.274 -0.455 -6.600 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.603 1.276 -8.262 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.472 1.994 -6.698 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.426 1.581 -5.354 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.982 3.898 -5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.635 3.100 -6.497 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.467 4.749 -8.069 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.963 3.185 -8.685 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.238 3.695 -7.416 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.417 6.467 -7.270 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.485 7.473 -8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.424 4.775 -9.347 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.174 6.522 -9.421 1.00 0.00 H new ATOM 445 N TYR A 29 -2.316 1.150 -6.979 1.00 0.00 N ATOM 446 CA TYR A 29 -1.019 0.723 -6.386 1.00 0.00 C ATOM 447 C TYR A 29 -0.124 1.906 -6.038 1.00 0.00 C ATOM 448 O TYR A 29 -0.101 2.921 -6.709 1.00 0.00 O ATOM 449 CB TYR A 29 -0.291 -0.182 -7.378 1.00 0.00 C ATOM 450 CG TYR A 29 -1.152 -1.376 -7.699 1.00 0.00 C ATOM 451 CD1 TYR A 29 -1.551 -2.245 -6.678 1.00 0.00 C ATOM 452 CD2 TYR A 29 -1.549 -1.614 -9.019 1.00 0.00 C ATOM 453 CE1 TYR A 29 -2.349 -3.355 -6.978 1.00 0.00 C ATOM 454 CE2 TYR A 29 -2.347 -2.722 -9.319 1.00 0.00 C ATOM 455 CZ TYR A 29 -2.747 -3.593 -8.299 1.00 0.00 C ATOM 456 OH TYR A 29 -3.535 -4.686 -8.596 1.00 0.00 O ATOM 0 H TYR A 29 -2.282 1.951 -7.610 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.237 0.191 -5.460 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.063 0.370 -8.290 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.660 -0.509 -6.957 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.244 -2.060 -5.659 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.239 -0.942 -9.806 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.657 -4.027 -6.191 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.655 -2.906 -10.338 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.642 -4.758 -9.568 1.00 0.00 H new ATOM 466 N ALA A 30 0.636 1.749 -4.989 1.00 0.00 N ATOM 467 CA ALA A 30 1.577 2.814 -4.556 1.00 0.00 C ATOM 468 C ALA A 30 2.978 2.203 -4.472 1.00 0.00 C ATOM 469 O ALA A 30 3.336 1.576 -3.493 1.00 0.00 O ATOM 470 CB ALA A 30 1.154 3.335 -3.181 1.00 0.00 C ATOM 0 H ALA A 30 0.643 0.912 -4.406 1.00 0.00 H new ATOM 0 HA ALA A 30 1.571 3.643 -5.264 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.843 4.117 -2.860 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.145 3.743 -3.241 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.173 2.517 -2.461 1.00 0.00 H new ATOM 476 N ASN A 31 3.764 2.360 -5.502 1.00 0.00 N ATOM 477 CA ASN A 31 5.133 1.770 -5.500 1.00 0.00 C ATOM 478 C ASN A 31 5.960 2.351 -4.351 1.00 0.00 C ATOM 479 O ASN A 31 6.463 3.454 -4.431 1.00 0.00 O ATOM 480 CB ASN A 31 5.824 2.081 -6.829 1.00 0.00 C ATOM 481 CG ASN A 31 5.760 3.585 -7.101 1.00 0.00 C ATOM 482 OD1 ASN A 31 6.638 4.324 -6.703 1.00 0.00 O ATOM 483 ND2 ASN A 31 4.748 4.073 -7.765 1.00 0.00 N ATOM 0 H ASN A 31 3.516 2.873 -6.348 1.00 0.00 H new ATOM 0 HA ASN A 31 5.052 0.691 -5.369 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.862 1.751 -6.797 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.341 1.534 -7.638 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.695 5.075 -7.950 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.011 3.453 -8.099 1.00 0.00 H new ATOM 490 N TYR A 32 6.112 1.613 -3.285 1.00 0.00 N ATOM 491 CA TYR A 32 6.914 2.117 -2.137 1.00 0.00 C ATOM 492 C TYR A 32 8.334 1.548 -2.218 1.00 0.00 C ATOM 493 O TYR A 32 8.833 0.977 -1.269 1.00 0.00 O ATOM 494 CB TYR A 32 6.263 1.673 -0.828 1.00 0.00 C ATOM 495 CG TYR A 32 6.492 2.719 0.236 1.00 0.00 C ATOM 496 CD1 TYR A 32 7.792 2.996 0.678 1.00 0.00 C ATOM 497 CD2 TYR A 32 5.405 3.410 0.784 1.00 0.00 C ATOM 498 CE1 TYR A 32 8.004 3.966 1.666 1.00 0.00 C ATOM 499 CE2 TYR A 32 5.617 4.379 1.773 1.00 0.00 C ATOM 500 CZ TYR A 32 6.916 4.656 2.214 1.00 0.00 C ATOM 501 OH TYR A 32 7.125 5.610 3.190 1.00 0.00 O ATOM 0 H TYR A 32 5.714 0.682 -3.161 1.00 0.00 H new ATOM 0 HA TYR A 32 6.955 3.206 -2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.194 1.520 -0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.681 0.718 -0.509 1.00 0.00 H new ATOM 0 HD1 TYR A 32 8.631 2.462 0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.402 3.196 0.444 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.007 4.182 2.005 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.778 4.912 2.195 1.00 0.00 H new ATOM 0 HH TYR A 32 6.265 5.994 3.461 1.00 0.00 H new ATOM 511 N GLU A 33 8.979 1.713 -3.348 1.00 0.00 N ATOM 512 CA GLU A 33 10.376 1.202 -3.529 1.00 0.00 C ATOM 513 C GLU A 33 10.612 -0.060 -2.694 1.00 0.00 C ATOM 514 O GLU A 33 10.926 0.009 -1.522 1.00 0.00 O ATOM 515 CB GLU A 33 11.367 2.286 -3.100 1.00 0.00 C ATOM 516 CG GLU A 33 11.851 3.051 -4.332 1.00 0.00 C ATOM 517 CD GLU A 33 12.969 2.262 -5.016 1.00 0.00 C ATOM 518 OE1 GLU A 33 14.056 2.217 -4.467 1.00 0.00 O ATOM 519 OE2 GLU A 33 12.717 1.715 -6.078 1.00 0.00 O ATOM 0 H GLU A 33 8.592 2.187 -4.164 1.00 0.00 H new ATOM 0 HA GLU A 33 10.521 0.952 -4.580 1.00 0.00 H new ATOM 0 HB2 GLU A 33 10.892 2.970 -2.397 1.00 0.00 H new ATOM 0 HB3 GLU A 33 12.214 1.835 -2.583 1.00 0.00 H new ATOM 0 HG2 GLU A 33 11.024 3.206 -5.025 1.00 0.00 H new ATOM 0 HG3 GLU A 33 12.213 4.037 -4.042 1.00 0.00 H new ATOM 526 N GLY A 34 10.475 -1.214 -3.287 1.00 0.00 N ATOM 527 CA GLY A 34 10.702 -2.473 -2.520 1.00 0.00 C ATOM 528 C GLY A 34 9.357 -3.094 -2.144 1.00 0.00 C ATOM 529 O GLY A 34 9.140 -4.276 -2.322 1.00 0.00 O ATOM 0 H GLY A 34 10.217 -1.340 -4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.284 -3.175 -3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.281 -2.263 -1.621 1.00 0.00 H new ATOM 533 N CYS A 35 8.447 -2.310 -1.634 1.00 0.00 N ATOM 534 CA CYS A 35 7.117 -2.867 -1.259 1.00 0.00 C ATOM 535 C CYS A 35 6.046 -2.249 -2.157 1.00 0.00 C ATOM 536 O CYS A 35 6.270 -1.244 -2.802 1.00 0.00 O ATOM 537 CB CYS A 35 6.805 -2.544 0.207 1.00 0.00 C ATOM 538 SG CYS A 35 8.213 -3.002 1.250 1.00 0.00 S ATOM 0 H CYS A 35 8.566 -1.312 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 35 7.130 -3.949 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.590 -1.481 0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.914 -3.084 0.526 1.00 0.00 H new ATOM 543 N LEU A 36 4.883 -2.835 -2.204 1.00 0.00 N ATOM 544 CA LEU A 36 3.805 -2.270 -3.061 1.00 0.00 C ATOM 545 C LEU A 36 2.502 -2.242 -2.289 1.00 0.00 C ATOM 546 O LEU A 36 2.081 -3.240 -1.733 1.00 0.00 O ATOM 547 CB LEU A 36 3.600 -3.130 -4.303 1.00 0.00 C ATOM 548 CG LEU A 36 2.526 -2.478 -5.173 1.00 0.00 C ATOM 549 CD1 LEU A 36 3.165 -1.369 -6.007 1.00 0.00 C ATOM 550 CD2 LEU A 36 1.900 -3.526 -6.097 1.00 0.00 C ATOM 0 H LEU A 36 4.633 -3.678 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 36 4.099 -1.263 -3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.533 -3.221 -4.859 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.297 -4.138 -4.020 1.00 0.00 H new ATOM 0 HG LEU A 36 1.747 -2.056 -4.538 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.405 -0.899 -6.631 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.604 -0.623 -5.345 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.943 -1.793 -6.641 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.135 -3.056 -6.715 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.671 -3.954 -6.737 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.447 -4.316 -5.497 1.00 0.00 H new ATOM 562 N TRP A 37 1.851 -1.112 -2.271 1.00 0.00 N ATOM 563 CA TRP A 37 0.559 -1.018 -1.552 1.00 0.00 C ATOM 564 C TRP A 37 -0.587 -1.107 -2.559 1.00 0.00 C ATOM 565 O TRP A 37 -0.376 -1.104 -3.756 1.00 0.00 O ATOM 566 CB TRP A 37 0.472 0.308 -0.806 1.00 0.00 C ATOM 567 CG TRP A 37 1.669 0.482 0.060 1.00 0.00 C ATOM 568 CD1 TRP A 37 2.945 0.583 -0.373 1.00 0.00 C ATOM 569 CD2 TRP A 37 1.714 0.579 1.509 1.00 0.00 C ATOM 570 NE1 TRP A 37 3.773 0.734 0.725 1.00 0.00 N ATOM 571 CE2 TRP A 37 3.059 0.739 1.907 1.00 0.00 C ATOM 572 CE3 TRP A 37 0.723 0.545 2.508 1.00 0.00 C ATOM 573 CZ2 TRP A 37 3.412 0.859 3.249 1.00 0.00 C ATOM 574 CZ3 TRP A 37 1.075 0.663 3.859 1.00 0.00 C ATOM 575 CH2 TRP A 37 2.417 0.820 4.230 1.00 0.00 C ATOM 0 H TRP A 37 2.161 -0.252 -2.724 1.00 0.00 H new ATOM 0 HA TRP A 37 0.488 -1.837 -0.836 1.00 0.00 H new ATOM 0 HB2 TRP A 37 0.404 1.131 -1.517 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -0.433 0.335 -0.200 1.00 0.00 H new ATOM 0 HD1 TRP A 37 3.265 0.551 -1.404 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.787 0.830 0.668 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.314 0.427 2.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.448 0.981 3.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.308 0.633 4.619 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.682 0.911 5.273 1.00 0.00 H new ATOM 586 N ASN A 38 -1.801 -1.186 -2.083 1.00 0.00 N ATOM 587 CA ASN A 38 -2.958 -1.279 -3.014 1.00 0.00 C ATOM 588 C ASN A 38 -4.117 -0.437 -2.475 1.00 0.00 C ATOM 589 O ASN A 38 -4.662 -0.706 -1.419 1.00 0.00 O ATOM 590 CB ASN A 38 -3.374 -2.760 -3.157 1.00 0.00 C ATOM 591 CG ASN A 38 -4.901 -2.918 -3.174 1.00 0.00 C ATOM 592 OD1 ASN A 38 -5.623 -2.109 -3.899 1.00 0.00 O flip ATOM 593 ND2 ASN A 38 -5.439 -3.789 -2.521 1.00 0.00 N flip ATOM 0 H ASN A 38 -2.039 -1.190 -1.091 1.00 0.00 H new ATOM 0 HA ASN A 38 -2.682 -0.895 -3.996 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -2.955 -3.169 -4.076 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.957 -3.337 -2.332 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -4.876 -4.422 -1.954 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.454 -3.887 -2.540 1.00 0.00 H new ATOM 600 N ALA A 39 -4.502 0.571 -3.208 1.00 0.00 N ATOM 601 CA ALA A 39 -5.632 1.428 -2.762 1.00 0.00 C ATOM 602 C ALA A 39 -6.934 0.882 -3.350 1.00 0.00 C ATOM 603 O ALA A 39 -6.968 0.383 -4.466 1.00 0.00 O ATOM 604 CB ALA A 39 -5.410 2.864 -3.243 1.00 0.00 C ATOM 0 H ALA A 39 -4.081 0.837 -4.098 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.691 1.423 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.240 3.490 -2.915 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.479 3.248 -2.826 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.353 2.878 -4.331 1.00 0.00 H new ATOM 610 N THR A 40 -8.003 0.961 -2.602 1.00 0.00 N ATOM 611 CA THR A 40 -9.310 0.441 -3.095 1.00 0.00 C ATOM 612 C THR A 40 -10.415 1.458 -2.794 1.00 0.00 C ATOM 613 O THR A 40 -10.977 2.059 -3.686 1.00 0.00 O ATOM 614 CB THR A 40 -9.635 -0.884 -2.393 1.00 0.00 C ATOM 615 OG1 THR A 40 -11.037 -0.969 -2.181 1.00 0.00 O ATOM 616 CG2 THR A 40 -8.912 -0.957 -1.042 1.00 0.00 C ATOM 0 H THR A 40 -8.026 1.366 -1.666 1.00 0.00 H new ATOM 0 HA THR A 40 -9.248 0.278 -4.171 1.00 0.00 H new ATOM 0 HB THR A 40 -9.302 -1.712 -3.019 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.250 -1.815 -1.734 1.00 0.00 H new ATOM 0 HG21 THR A 40 -9.150 -1.901 -0.553 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.836 -0.892 -1.201 1.00 0.00 H new ATOM 0 HG23 THR A 40 -9.236 -0.130 -0.411 1.00 0.00 H new ATOM 624 N GLY A 41 -10.733 1.649 -1.542 1.00 0.00 N ATOM 625 CA GLY A 41 -11.802 2.623 -1.184 1.00 0.00 C ATOM 626 C GLY A 41 -11.444 4.004 -1.733 1.00 0.00 C ATOM 627 O GLY A 41 -10.689 4.133 -2.675 1.00 0.00 O ATOM 0 H GLY A 41 -10.298 1.172 -0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.758 2.295 -1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -11.917 2.670 -0.101 1.00 0.00 H new ATOM 631 N VAL A 42 -11.981 5.039 -1.147 1.00 0.00 N ATOM 632 CA VAL A 42 -11.672 6.412 -1.634 1.00 0.00 C ATOM 633 C VAL A 42 -10.261 6.802 -1.196 1.00 0.00 C ATOM 634 O VAL A 42 -9.764 6.343 -0.188 1.00 0.00 O ATOM 635 CB VAL A 42 -12.681 7.396 -1.043 1.00 0.00 C ATOM 636 CG1 VAL A 42 -12.398 8.801 -1.580 1.00 0.00 C ATOM 637 CG2 VAL A 42 -14.097 6.974 -1.440 1.00 0.00 C ATOM 0 H VAL A 42 -12.620 4.993 -0.353 1.00 0.00 H new ATOM 0 HA VAL A 42 -11.733 6.437 -2.722 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.593 7.398 0.043 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -13.117 9.503 -1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.389 9.102 -1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -12.486 8.800 -2.666 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -14.817 7.675 -1.019 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.185 6.972 -2.526 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.299 5.973 -1.058 1.00 0.00 H new ATOM 647 N VAL A 43 -9.609 7.646 -1.947 1.00 0.00 N ATOM 648 CA VAL A 43 -8.230 8.064 -1.574 1.00 0.00 C ATOM 649 C VAL A 43 -8.011 9.523 -1.978 1.00 0.00 C ATOM 650 O VAL A 43 -8.179 9.890 -3.125 1.00 0.00 O ATOM 651 CB VAL A 43 -7.221 7.174 -2.304 1.00 0.00 C ATOM 652 CG1 VAL A 43 -5.807 7.509 -1.831 1.00 0.00 C ATOM 653 CG2 VAL A 43 -7.529 5.707 -1.999 1.00 0.00 C ATOM 0 H VAL A 43 -9.973 8.064 -2.803 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.095 7.965 -0.497 1.00 0.00 H new ATOM 0 HB VAL A 43 -7.292 7.347 -3.378 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -5.089 6.875 -2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.590 8.555 -2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.732 7.336 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.813 5.069 -2.517 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -7.457 5.536 -0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -8.537 5.469 -2.337 1.00 0.00 H new ATOM 663 N VAL A 44 -7.630 10.362 -1.050 1.00 0.00 N ATOM 664 CA VAL A 44 -7.398 11.793 -1.400 1.00 0.00 C ATOM 665 C VAL A 44 -6.435 11.857 -2.584 1.00 0.00 C ATOM 666 O VAL A 44 -5.256 11.607 -2.448 1.00 0.00 O ATOM 667 CB VAL A 44 -6.790 12.528 -0.203 1.00 0.00 C ATOM 668 CG1 VAL A 44 -6.317 13.915 -0.641 1.00 0.00 C ATOM 669 CG2 VAL A 44 -7.847 12.675 0.893 1.00 0.00 C ATOM 0 H VAL A 44 -7.471 10.120 -0.072 1.00 0.00 H new ATOM 0 HA VAL A 44 -8.344 12.267 -1.662 1.00 0.00 H new ATOM 0 HB VAL A 44 -5.943 11.959 0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -5.884 14.438 0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -5.565 13.813 -1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -7.164 14.484 -1.024 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.416 13.198 1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -8.693 13.244 0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -8.186 11.688 1.206 1.00 0.00 H new ATOM 679 N CYS A 45 -6.931 12.174 -3.748 1.00 0.00 N ATOM 680 CA CYS A 45 -6.042 12.235 -4.941 1.00 0.00 C ATOM 681 C CYS A 45 -5.897 13.681 -5.419 1.00 0.00 C ATOM 682 O CYS A 45 -6.832 14.457 -5.382 1.00 0.00 O ATOM 683 CB CYS A 45 -6.647 11.379 -6.055 1.00 0.00 C ATOM 684 SG CYS A 45 -5.836 9.761 -6.069 1.00 0.00 S ATOM 0 H CYS A 45 -7.912 12.393 -3.924 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.055 11.856 -4.678 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -7.719 11.260 -5.897 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.519 11.872 -7.019 1.00 0.00 H new ATOM 689 N THR A 46 -4.726 14.044 -5.869 1.00 0.00 N ATOM 690 CA THR A 46 -4.504 15.433 -6.357 1.00 0.00 C ATOM 691 C THR A 46 -3.630 15.390 -7.612 1.00 0.00 C ATOM 692 O THR A 46 -2.839 14.482 -7.798 1.00 0.00 O ATOM 693 CB THR A 46 -3.801 16.253 -5.273 1.00 0.00 C ATOM 694 OG1 THR A 46 -3.641 17.590 -5.723 1.00 0.00 O ATOM 695 CG2 THR A 46 -2.428 15.644 -4.982 1.00 0.00 C ATOM 0 H THR A 46 -3.910 13.434 -5.919 1.00 0.00 H new ATOM 0 HA THR A 46 -5.463 15.895 -6.592 1.00 0.00 H new ATOM 0 HB THR A 46 -4.401 16.244 -4.363 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.192 18.117 -5.029 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.927 16.228 -4.210 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.551 14.617 -4.638 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.826 15.652 -5.891 1.00 0.00 H new ATOM 703 N GLY A 47 -3.767 16.358 -8.477 1.00 0.00 N ATOM 704 CA GLY A 47 -2.949 16.362 -9.723 1.00 0.00 C ATOM 705 C GLY A 47 -3.430 15.233 -10.631 1.00 0.00 C ATOM 706 O GLY A 47 -2.697 14.317 -10.938 1.00 0.00 O ATOM 0 H GLY A 47 -4.408 17.144 -8.375 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.042 17.321 -10.232 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.894 16.229 -9.482 1.00 0.00 H new ATOM 710 N ASP A 48 -4.666 15.278 -11.046 1.00 0.00 N ATOM 711 CA ASP A 48 -5.192 14.186 -11.910 1.00 0.00 C ATOM 712 C ASP A 48 -5.113 12.871 -11.133 1.00 0.00 C ATOM 713 O ASP A 48 -5.215 11.799 -11.693 1.00 0.00 O ATOM 714 CB ASP A 48 -4.352 14.076 -13.180 1.00 0.00 C ATOM 715 CG ASP A 48 -4.763 15.175 -14.162 1.00 0.00 C ATOM 716 OD1 ASP A 48 -5.878 15.658 -14.048 1.00 0.00 O ATOM 717 OD2 ASP A 48 -3.957 15.515 -15.012 1.00 0.00 O ATOM 0 H ASP A 48 -5.331 16.020 -10.825 1.00 0.00 H new ATOM 0 HA ASP A 48 -6.224 14.400 -12.187 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.293 14.168 -12.937 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.490 13.096 -13.636 1.00 0.00 H new ATOM 722 N GLU A 49 -4.930 12.960 -9.842 1.00 0.00 N ATOM 723 CA GLU A 49 -4.840 11.741 -8.992 1.00 0.00 C ATOM 724 C GLU A 49 -3.447 11.119 -9.099 1.00 0.00 C ATOM 725 O GLU A 49 -3.279 9.927 -8.943 1.00 0.00 O ATOM 726 CB GLU A 49 -5.901 10.717 -9.413 1.00 0.00 C ATOM 727 CG GLU A 49 -7.261 11.408 -9.547 1.00 0.00 C ATOM 728 CD GLU A 49 -8.377 10.389 -9.304 1.00 0.00 C ATOM 729 OE1 GLU A 49 -8.659 9.622 -10.210 1.00 0.00 O ATOM 730 OE2 GLU A 49 -8.931 10.394 -8.216 1.00 0.00 O ATOM 0 H GLU A 49 -4.838 13.840 -9.335 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.019 12.030 -7.956 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.621 10.258 -10.361 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.960 9.916 -8.676 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.338 12.225 -8.830 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.363 11.845 -10.540 1.00 0.00 H new ATOM 737 N THR A 50 -2.442 11.916 -9.336 1.00 0.00 N ATOM 738 CA THR A 50 -1.068 11.355 -9.416 1.00 0.00 C ATOM 739 C THR A 50 -0.591 11.056 -7.999 1.00 0.00 C ATOM 740 O THR A 50 -0.072 9.994 -7.717 1.00 0.00 O ATOM 741 CB THR A 50 -0.133 12.363 -10.079 1.00 0.00 C ATOM 742 OG1 THR A 50 -0.689 13.667 -9.974 1.00 0.00 O ATOM 743 CG2 THR A 50 0.031 11.985 -11.547 1.00 0.00 C ATOM 0 H THR A 50 -2.513 12.924 -9.477 1.00 0.00 H new ATOM 0 HA THR A 50 -1.069 10.442 -10.011 1.00 0.00 H new ATOM 0 HB THR A 50 0.839 12.353 -9.586 1.00 0.00 H new ATOM 0 HG1 THR A 50 -1.340 13.804 -10.693 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.697 12.697 -12.034 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.455 10.983 -11.620 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.942 12.004 -12.038 1.00 0.00 H new ATOM 751 N GLN A 51 -0.798 11.973 -7.094 1.00 0.00 N ATOM 752 CA GLN A 51 -0.393 11.723 -5.686 1.00 0.00 C ATOM 753 C GLN A 51 -1.653 11.371 -4.910 1.00 0.00 C ATOM 754 O GLN A 51 -2.689 11.970 -5.106 1.00 0.00 O ATOM 755 CB GLN A 51 0.246 12.971 -5.080 1.00 0.00 C ATOM 756 CG GLN A 51 1.236 13.583 -6.075 1.00 0.00 C ATOM 757 CD GLN A 51 1.158 15.109 -5.999 1.00 0.00 C ATOM 758 OE1 GLN A 51 0.746 15.660 -4.997 1.00 0.00 O ATOM 759 NE2 GLN A 51 1.539 15.823 -7.024 1.00 0.00 N ATOM 0 H GLN A 51 -1.229 12.881 -7.270 1.00 0.00 H new ATOM 0 HA GLN A 51 0.338 10.916 -5.643 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.525 13.699 -4.826 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.760 12.714 -4.153 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.249 13.248 -5.849 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.007 13.246 -7.086 1.00 0.00 H new ATOM 0 HE21 GLN A 51 1.885 15.363 -7.866 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.491 16.841 -6.983 1.00 0.00 H new ATOM 768 N CYS A 52 -1.601 10.400 -4.051 1.00 0.00 N ATOM 769 CA CYS A 52 -2.845 10.044 -3.317 1.00 0.00 C ATOM 770 C CYS A 52 -2.529 9.464 -1.935 1.00 0.00 C ATOM 771 O CYS A 52 -1.514 8.828 -1.730 1.00 0.00 O ATOM 772 CB CYS A 52 -3.624 9.012 -4.140 1.00 0.00 C ATOM 773 SG CYS A 52 -5.388 9.421 -4.127 1.00 0.00 S ATOM 0 H CYS A 52 -0.774 9.847 -3.826 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.439 10.947 -3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.253 8.996 -5.165 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.470 8.014 -3.729 1.00 0.00 H new ATOM 778 N TYR A 53 -3.413 9.668 -0.988 1.00 0.00 N ATOM 779 CA TYR A 53 -3.192 9.120 0.382 1.00 0.00 C ATOM 780 C TYR A 53 -4.500 8.495 0.893 1.00 0.00 C ATOM 781 O TYR A 53 -5.579 8.826 0.441 1.00 0.00 O ATOM 782 CB TYR A 53 -2.727 10.249 1.327 1.00 0.00 C ATOM 783 CG TYR A 53 -3.225 10.007 2.742 1.00 0.00 C ATOM 784 CD1 TYR A 53 -4.474 10.507 3.134 1.00 0.00 C ATOM 785 CD2 TYR A 53 -2.445 9.283 3.657 1.00 0.00 C ATOM 786 CE1 TYR A 53 -4.942 10.283 4.433 1.00 0.00 C ATOM 787 CE2 TYR A 53 -2.916 9.060 4.959 1.00 0.00 C ATOM 788 CZ TYR A 53 -4.165 9.560 5.346 1.00 0.00 C ATOM 789 OH TYR A 53 -4.628 9.341 6.627 1.00 0.00 O ATOM 0 H TYR A 53 -4.280 10.192 -1.108 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.418 8.353 0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -1.639 10.306 1.324 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -3.098 11.208 0.965 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -5.076 11.066 2.433 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.481 8.897 3.358 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.905 10.669 4.732 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -2.315 8.503 5.663 1.00 0.00 H new ATOM 0 HH TYR A 53 -3.966 8.822 7.130 1.00 0.00 H new ATOM 799 N GLY A 54 -4.401 7.597 1.836 1.00 0.00 N ATOM 800 CA GLY A 54 -5.626 6.945 2.383 1.00 0.00 C ATOM 801 C GLY A 54 -5.285 5.513 2.794 1.00 0.00 C ATOM 802 O GLY A 54 -4.446 5.285 3.642 1.00 0.00 O ATOM 0 H GLY A 54 -3.523 7.286 2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.999 7.504 3.241 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.418 6.943 1.634 1.00 0.00 H new ATOM 806 N THR A 55 -5.919 4.543 2.195 1.00 0.00 N ATOM 807 CA THR A 55 -5.611 3.132 2.555 1.00 0.00 C ATOM 808 C THR A 55 -5.050 2.410 1.331 1.00 0.00 C ATOM 809 O THR A 55 -5.627 2.419 0.262 1.00 0.00 O ATOM 810 CB THR A 55 -6.879 2.419 3.038 1.00 0.00 C ATOM 811 OG1 THR A 55 -7.968 2.760 2.192 1.00 0.00 O ATOM 812 CG2 THR A 55 -7.185 2.850 4.469 1.00 0.00 C ATOM 0 H THR A 55 -6.632 4.666 1.476 1.00 0.00 H new ATOM 0 HA THR A 55 -4.875 3.121 3.359 1.00 0.00 H new ATOM 0 HB THR A 55 -6.726 1.340 3.008 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.659 2.804 1.263 1.00 0.00 H new ATOM 0 HG21 THR A 55 -8.086 2.345 4.816 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.349 2.585 5.116 1.00 0.00 H new ATOM 0 HG23 THR A 55 -7.339 3.929 4.499 1.00 0.00 H new ATOM 820 N TRP A 56 -3.926 1.784 1.499 1.00 0.00 N ATOM 821 CA TRP A 56 -3.286 1.045 0.387 1.00 0.00 C ATOM 822 C TRP A 56 -2.871 -0.347 0.871 1.00 0.00 C ATOM 823 O TRP A 56 -1.705 -0.607 1.076 1.00 0.00 O ATOM 824 CB TRP A 56 -2.032 1.789 0.006 1.00 0.00 C ATOM 825 CG TRP A 56 -2.339 3.219 -0.224 1.00 0.00 C ATOM 826 CD1 TRP A 56 -2.594 4.131 0.738 1.00 0.00 C ATOM 827 CD2 TRP A 56 -2.416 3.914 -1.489 1.00 0.00 C ATOM 828 NE1 TRP A 56 -2.824 5.353 0.138 1.00 0.00 N ATOM 829 CE2 TRP A 56 -2.725 5.269 -1.243 1.00 0.00 C ATOM 830 CE3 TRP A 56 -2.246 3.493 -2.817 1.00 0.00 C ATOM 831 CZ2 TRP A 56 -2.864 6.180 -2.289 1.00 0.00 C ATOM 832 CZ3 TRP A 56 -2.384 4.400 -3.872 1.00 0.00 C ATOM 833 CH2 TRP A 56 -2.692 5.746 -3.611 1.00 0.00 C ATOM 0 H TRP A 56 -3.413 1.753 2.380 1.00 0.00 H new ATOM 0 HA TRP A 56 -3.977 0.959 -0.452 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -1.288 1.691 0.796 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -1.600 1.352 -0.894 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -2.615 3.937 1.800 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -3.040 6.210 0.647 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -2.007 2.461 -3.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -3.103 7.213 -2.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -2.254 4.065 -4.890 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -2.796 6.445 -4.428 1.00 0.00 H new ATOM 844 N VAL A 57 -3.791 -1.234 1.096 1.00 0.00 N ATOM 845 CA VAL A 57 -3.392 -2.583 1.602 1.00 0.00 C ATOM 846 C VAL A 57 -2.168 -3.087 0.819 1.00 0.00 C ATOM 847 O VAL A 57 -2.185 -3.104 -0.394 1.00 0.00 O ATOM 848 CB VAL A 57 -4.557 -3.558 1.415 1.00 0.00 C ATOM 849 CG1 VAL A 57 -4.149 -4.946 1.913 1.00 0.00 C ATOM 850 CG2 VAL A 57 -5.765 -3.067 2.217 1.00 0.00 C ATOM 0 H VAL A 57 -4.792 -1.093 0.956 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.139 -2.515 2.660 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.817 -3.613 0.358 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.979 -5.639 1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -3.288 -5.298 1.345 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.889 -4.891 2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -6.596 -3.760 2.085 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -5.502 -3.012 3.274 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -6.058 -2.078 1.864 1.00 0.00 H new ATOM 860 N PRO A 58 -1.137 -3.493 1.531 1.00 0.00 N ATOM 861 CA PRO A 58 0.097 -4.001 0.905 1.00 0.00 C ATOM 862 C PRO A 58 -0.181 -5.349 0.241 1.00 0.00 C ATOM 863 O PRO A 58 -0.874 -6.191 0.781 1.00 0.00 O ATOM 864 CB PRO A 58 1.099 -4.083 2.067 1.00 0.00 C ATOM 865 CG PRO A 58 0.259 -4.120 3.364 1.00 0.00 C ATOM 866 CD PRO A 58 -1.113 -3.507 3.011 1.00 0.00 C ATOM 0 HA PRO A 58 0.489 -3.370 0.108 1.00 0.00 H new ATOM 0 HB2 PRO A 58 1.721 -4.974 1.981 1.00 0.00 H new ATOM 0 HB3 PRO A 58 1.770 -3.224 2.063 1.00 0.00 H new ATOM 0 HG2 PRO A 58 0.146 -5.142 3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 58 0.745 -3.553 4.158 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -1.931 -4.102 3.417 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -1.217 -2.502 3.420 1.00 0.00 H new ATOM 874 N ILE A 59 0.319 -5.540 -0.951 1.00 0.00 N ATOM 875 CA ILE A 59 0.047 -6.807 -1.682 1.00 0.00 C ATOM 876 C ILE A 59 1.307 -7.331 -2.369 1.00 0.00 C ATOM 877 O ILE A 59 1.427 -8.515 -2.613 1.00 0.00 O ATOM 878 CB ILE A 59 -1.012 -6.552 -2.761 1.00 0.00 C ATOM 879 CG1 ILE A 59 -0.569 -5.389 -3.665 1.00 0.00 C ATOM 880 CG2 ILE A 59 -2.351 -6.214 -2.104 1.00 0.00 C ATOM 881 CD1 ILE A 59 -0.674 -4.056 -2.922 1.00 0.00 C ATOM 0 H ILE A 59 0.905 -4.870 -1.449 1.00 0.00 H new ATOM 0 HA ILE A 59 -0.299 -7.545 -0.958 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.126 -7.451 -3.366 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.458 -5.548 -3.993 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.189 -5.362 -4.561 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.100 -6.034 -2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.669 -7.047 -1.477 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -2.240 -5.320 -1.490 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.356 -3.247 -3.580 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -1.707 -3.890 -2.616 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.034 -4.080 -2.040 1.00 0.00 H new ATOM 893 N GLY A 60 2.241 -6.487 -2.721 1.00 0.00 N ATOM 894 CA GLY A 60 3.442 -7.028 -3.423 1.00 0.00 C ATOM 895 C GLY A 60 4.704 -6.257 -3.051 1.00 0.00 C ATOM 896 O GLY A 60 4.807 -5.678 -1.990 1.00 0.00 O ATOM 0 H GLY A 60 2.229 -5.480 -2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.570 -8.080 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.288 -6.977 -4.501 1.00 0.00 H new ATOM 900 N LEU A 61 5.672 -6.265 -3.928 1.00 0.00 N ATOM 901 CA LEU A 61 6.946 -5.548 -3.653 1.00 0.00 C ATOM 902 C LEU A 61 6.958 -4.222 -4.412 1.00 0.00 C ATOM 903 O LEU A 61 7.549 -3.254 -3.976 1.00 0.00 O ATOM 904 CB LEU A 61 8.122 -6.410 -4.115 1.00 0.00 C ATOM 905 CG LEU A 61 7.931 -7.842 -3.615 1.00 0.00 C ATOM 906 CD1 LEU A 61 9.209 -8.644 -3.864 1.00 0.00 C ATOM 907 CD2 LEU A 61 7.627 -7.821 -2.116 1.00 0.00 C ATOM 0 H LEU A 61 5.632 -6.742 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 61 7.033 -5.355 -2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 61 8.189 -6.399 -5.203 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.058 -6.002 -3.733 1.00 0.00 H new ATOM 0 HG LEU A 61 7.101 -8.306 -4.149 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.073 -9.665 -3.508 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.427 -8.658 -4.932 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.039 -8.181 -3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.491 -8.841 -1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 61 8.457 -7.357 -1.583 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.716 -7.249 -1.937 1.00 0.00 H new ATOM 919 N ALA A 62 6.308 -4.161 -5.545 1.00 0.00 N ATOM 920 CA ALA A 62 6.292 -2.885 -6.313 1.00 0.00 C ATOM 921 C ALA A 62 5.611 -3.080 -7.674 1.00 0.00 C ATOM 922 O ALA A 62 6.132 -2.664 -8.689 1.00 0.00 O ATOM 923 CB ALA A 62 7.730 -2.405 -6.519 1.00 0.00 C ATOM 0 H ALA A 62 5.792 -4.933 -5.967 1.00 0.00 H new ATOM 0 HA ALA A 62 5.729 -2.140 -5.751 1.00 0.00 H new ATOM 0 HB1 ALA A 62 7.725 -1.471 -7.081 1.00 0.00 H new ATOM 0 HB2 ALA A 62 8.202 -2.243 -5.550 1.00 0.00 H new ATOM 0 HB3 ALA A 62 8.289 -3.159 -7.073 1.00 0.00 H new ATOM 929 N ILE A 63 4.439 -3.680 -7.704 1.00 0.00 N ATOM 930 CA ILE A 63 3.725 -3.865 -9.011 1.00 0.00 C ATOM 931 C ILE A 63 2.602 -4.925 -8.907 1.00 0.00 C ATOM 932 O ILE A 63 1.511 -4.691 -9.386 1.00 0.00 O ATOM 933 CB ILE A 63 4.741 -4.247 -10.113 1.00 0.00 C ATOM 934 CG1 ILE A 63 4.887 -3.068 -11.082 1.00 0.00 C ATOM 935 CG2 ILE A 63 4.286 -5.481 -10.904 1.00 0.00 C ATOM 936 CD1 ILE A 63 3.504 -2.636 -11.582 1.00 0.00 C ATOM 0 H ILE A 63 3.951 -4.046 -6.887 1.00 0.00 H new ATOM 0 HA ILE A 63 3.249 -2.920 -9.275 1.00 0.00 H new ATOM 0 HB ILE A 63 5.690 -4.482 -9.632 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.381 -2.234 -10.583 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.516 -3.353 -11.925 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.027 -5.717 -11.668 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.181 -6.329 -10.227 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.327 -5.275 -11.379 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.611 -1.798 -12.270 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.027 -3.470 -12.097 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.889 -2.333 -10.735 1.00 0.00 H new ATOM 948 N PRO A 64 2.897 -6.068 -8.329 1.00 0.00 N ATOM 949 CA PRO A 64 1.913 -7.169 -8.219 1.00 0.00 C ATOM 950 C PRO A 64 0.816 -6.888 -7.188 1.00 0.00 C ATOM 951 O PRO A 64 0.957 -6.056 -6.314 1.00 0.00 O ATOM 952 CB PRO A 64 2.758 -8.373 -7.803 1.00 0.00 C ATOM 953 CG PRO A 64 4.053 -7.807 -7.180 1.00 0.00 C ATOM 954 CD PRO A 64 4.213 -6.374 -7.724 1.00 0.00 C ATOM 0 HA PRO A 64 1.375 -7.319 -9.155 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.222 -8.994 -7.085 1.00 0.00 H new ATOM 0 HB3 PRO A 64 2.985 -9.003 -8.663 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.990 -7.804 -6.092 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.913 -8.421 -7.448 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.459 -5.671 -6.928 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.014 -6.315 -8.461 1.00 0.00 H new ATOM 962 N GLU A 65 -0.280 -7.599 -7.297 1.00 0.00 N ATOM 963 CA GLU A 65 -1.409 -7.412 -6.339 1.00 0.00 C ATOM 964 C GLU A 65 -1.961 -8.779 -5.931 1.00 0.00 C ATOM 965 O GLU A 65 -1.653 -9.294 -4.875 1.00 0.00 O ATOM 966 CB GLU A 65 -2.526 -6.588 -6.995 1.00 0.00 C ATOM 967 CG GLU A 65 -3.622 -6.319 -5.962 1.00 0.00 C ATOM 968 CD GLU A 65 -4.544 -7.535 -5.867 1.00 0.00 C ATOM 969 OE1 GLU A 65 -4.911 -8.061 -6.905 1.00 0.00 O ATOM 970 OE2 GLU A 65 -4.870 -7.921 -4.756 1.00 0.00 O ATOM 0 H GLU A 65 -0.440 -8.306 -8.015 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.045 -6.883 -5.458 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -2.127 -5.647 -7.373 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -2.938 -7.126 -7.849 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.176 -6.111 -4.989 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.195 -5.436 -6.246 1.00 0.00 H new