USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.401 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 18 SER OG : rot -57:sc= 1.26 USER MOD Single : A 20 ASN : amide:sc= -1.06 K(o=-1.1,f=-13!) USER MOD Single : A 22 GLN : amide:sc= -0.226 K(o=-0.23,f=-0.75) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -156:sc= 2.2 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.896 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0652 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 176:sc= -1.12! (180deg=-1.21!) USER MOD Single : A 67 THR OG1 : rot -67:sc= 0.00206 USER MOD Single : A 71 TYR OH : rot -130:sc= -1.44 USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.373 7.757 -6.063 1.00 0.45 N ATOM 9 CA ASN A 2 9.615 6.522 -6.777 1.00 0.32 C ATOM 10 C ASN A 2 8.765 5.405 -6.202 1.00 0.22 C ATOM 11 O ASN A 2 8.278 5.494 -5.072 1.00 0.22 O ATOM 12 CB ASN A 2 11.095 6.147 -6.701 1.00 0.41 C ATOM 13 CG ASN A 2 11.597 5.936 -5.282 1.00 1.21 C ATOM 14 OD1 ASN A 2 11.574 4.822 -4.758 1.00 2.00 O ATOM 15 ND2 ASN A 2 12.068 7.004 -4.654 1.00 1.83 N ATOM 0 HA ASN A 2 9.342 6.667 -7.822 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.260 5.235 -7.275 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.685 6.933 -7.173 1.00 0.41 H new ATOM 0 HD21 ASN A 2 12.428 6.919 -3.703 1.00 1.83 H new ATOM 0 HD22 ASN A 2 12.071 7.911 -5.121 1.00 1.83 H new ATOM 22 N ALA A 3 8.578 4.364 -6.998 1.00 0.18 N ATOM 23 CA ALA A 3 7.779 3.224 -6.587 1.00 0.14 C ATOM 24 C ALA A 3 8.585 2.321 -5.672 1.00 0.15 C ATOM 25 O ALA A 3 9.616 1.771 -6.063 1.00 0.24 O ATOM 26 CB ALA A 3 7.272 2.462 -7.799 1.00 0.17 C ATOM 0 H ALA A 3 8.971 4.287 -7.936 1.00 0.18 H new ATOM 0 HA ALA A 3 6.912 3.585 -6.033 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.675 1.611 -7.470 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.657 3.121 -8.412 1.00 0.17 H new ATOM 0 HB3 ALA A 3 8.119 2.106 -8.386 1.00 0.17 H new ATOM 32 N ILE A 4 8.108 2.180 -4.452 1.00 0.10 N ATOM 33 CA ILE A 4 8.836 1.482 -3.412 1.00 0.10 C ATOM 34 C ILE A 4 8.373 0.035 -3.281 1.00 0.09 C ATOM 35 O ILE A 4 9.022 -0.781 -2.627 1.00 0.11 O ATOM 36 CB ILE A 4 8.651 2.196 -2.062 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.217 2.035 -1.559 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.012 3.665 -2.202 1.00 0.14 C ATOM 39 CD1 ILE A 4 6.980 2.608 -0.183 1.00 0.15 C ATOM 0 H ILE A 4 7.204 2.546 -4.153 1.00 0.10 H new ATOM 0 HA ILE A 4 9.890 1.485 -3.691 1.00 0.10 H new ATOM 0 HB ILE A 4 9.316 1.741 -1.328 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.540 2.517 -2.264 1.00 0.12 H new ATOM 0 HG13 ILE A 4 6.964 0.975 -1.548 1.00 0.12 H new ATOM 0 HG21 ILE A 4 8.879 4.165 -1.243 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.051 3.756 -2.518 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.365 4.129 -2.946 1.00 0.14 H new ATOM 0 HD11 ILE A 4 5.939 2.454 0.101 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.630 2.109 0.536 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.199 3.676 -0.191 1.00 0.15 H new ATOM 51 N GLY A 5 7.245 -0.274 -3.897 1.00 0.09 N ATOM 52 CA GLY A 5 6.711 -1.618 -3.842 1.00 0.09 C ATOM 53 C GLY A 5 5.574 -1.802 -4.806 1.00 0.08 C ATOM 54 O GLY A 5 5.202 -0.865 -5.508 1.00 0.10 O ATOM 0 H GLY A 5 6.686 0.386 -4.438 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.501 -2.333 -4.070 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.369 -1.833 -2.830 1.00 0.09 H new ATOM 58 N PHE A 6 5.022 -3.001 -4.849 1.00 0.08 N ATOM 59 CA PHE A 6 3.980 -3.324 -5.807 1.00 0.08 C ATOM 60 C PHE A 6 2.973 -4.288 -5.198 1.00 0.09 C ATOM 61 O PHE A 6 3.305 -5.064 -4.303 1.00 0.10 O ATOM 62 CB PHE A 6 4.597 -3.945 -7.056 1.00 0.09 C ATOM 63 CG PHE A 6 5.523 -3.016 -7.789 1.00 0.11 C ATOM 64 CD1 PHE A 6 5.031 -2.178 -8.774 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.882 -2.983 -7.499 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.874 -1.327 -9.458 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.727 -2.131 -8.181 1.00 0.16 C ATOM 68 CZ PHE A 6 7.223 -1.304 -9.163 1.00 0.20 C ATOM 0 H PHE A 6 5.279 -3.770 -4.230 1.00 0.08 H new ATOM 0 HA PHE A 6 3.462 -2.404 -6.078 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.145 -4.844 -6.773 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.799 -4.257 -7.730 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.977 -2.190 -9.009 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.281 -3.631 -6.732 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.479 -0.678 -10.225 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.781 -2.112 -7.946 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.883 -0.639 -9.701 1.00 0.20 H new ATOM 78 N ILE A 7 1.745 -4.227 -5.683 1.00 0.09 N ATOM 79 CA ILE A 7 0.681 -5.086 -5.180 1.00 0.09 C ATOM 80 C ILE A 7 0.745 -6.464 -5.814 1.00 0.11 C ATOM 81 O ILE A 7 0.635 -6.602 -7.035 1.00 0.14 O ATOM 82 CB ILE A 7 -0.711 -4.491 -5.460 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.767 -3.023 -5.028 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.786 -5.308 -4.751 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.490 -2.805 -3.561 1.00 0.11 C ATOM 0 H ILE A 7 1.457 -3.591 -6.426 1.00 0.09 H new ATOM 0 HA ILE A 7 0.831 -5.164 -4.103 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.899 -4.533 -6.533 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.043 -2.455 -5.612 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.753 -2.622 -5.265 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.766 -4.877 -4.957 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.759 -6.336 -5.112 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.603 -5.296 -3.677 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.548 -1.740 -3.334 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.229 -3.343 -2.967 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.507 -3.173 -3.320 1.00 0.11 H new ATOM 97 N THR A 8 0.906 -7.477 -4.984 1.00 0.12 N ATOM 98 CA THR A 8 0.973 -8.848 -5.455 1.00 0.15 C ATOM 99 C THR A 8 -0.253 -9.622 -5.001 1.00 0.16 C ATOM 100 O THR A 8 -0.679 -10.580 -5.646 1.00 0.20 O ATOM 101 CB THR A 8 2.251 -9.517 -4.935 1.00 0.16 C ATOM 102 OG1 THR A 8 2.303 -9.403 -3.507 1.00 0.17 O ATOM 103 CG2 THR A 8 3.471 -8.846 -5.541 1.00 0.17 C ATOM 0 H THR A 8 0.993 -7.375 -3.973 1.00 0.12 H new ATOM 0 HA THR A 8 0.995 -8.847 -6.545 1.00 0.15 H new ATOM 0 HB THR A 8 2.244 -10.569 -5.219 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.119 -9.832 -3.174 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.375 -9.327 -5.166 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.435 -8.937 -6.627 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.481 -7.791 -5.266 1.00 0.17 H new ATOM 111 N LYS A 9 -0.819 -9.186 -3.888 1.00 0.15 N ATOM 112 CA LYS A 9 -2.082 -9.712 -3.411 1.00 0.17 C ATOM 113 C LYS A 9 -2.942 -8.552 -2.951 1.00 0.14 C ATOM 114 O LYS A 9 -2.423 -7.548 -2.471 1.00 0.17 O ATOM 115 CB LYS A 9 -1.881 -10.704 -2.266 1.00 0.22 C ATOM 116 CG LYS A 9 -3.155 -11.436 -1.885 1.00 0.33 C ATOM 117 CD LYS A 9 -2.943 -12.346 -0.696 1.00 1.11 C ATOM 118 CE LYS A 9 -4.229 -13.051 -0.304 1.00 1.47 C ATOM 119 NZ LYS A 9 -4.012 -14.031 0.790 1.00 2.36 N ATOM 0 H LYS A 9 -0.416 -8.461 -3.294 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.571 -10.250 -4.223 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.122 -11.432 -2.552 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.500 -10.172 -1.394 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.936 -10.711 -1.654 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.506 -12.023 -2.734 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -2.178 -13.086 -0.933 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.573 -11.764 0.148 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -4.966 -12.313 0.011 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -4.642 -13.563 -1.173 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -4.914 -14.491 1.028 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -3.328 -14.751 0.481 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.642 -13.539 1.628 1.00 2.36 H new ATOM 133 N LEU A 10 -4.240 -8.678 -3.111 1.00 0.13 N ATOM 134 CA LEU A 10 -5.150 -7.608 -2.770 1.00 0.13 C ATOM 135 C LEU A 10 -6.552 -8.144 -2.545 1.00 0.13 C ATOM 136 O LEU A 10 -7.003 -9.049 -3.249 1.00 0.17 O ATOM 137 CB LEU A 10 -5.149 -6.564 -3.881 1.00 0.13 C ATOM 138 CG LEU A 10 -6.111 -5.397 -3.692 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.418 -4.105 -4.065 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.364 -5.587 -4.538 1.00 0.18 C ATOM 0 H LEU A 10 -4.691 -9.516 -3.477 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.816 -7.144 -1.842 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.139 -6.166 -3.980 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.389 -7.060 -4.821 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.413 -5.356 -2.645 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.106 -3.271 -3.930 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.546 -3.963 -3.427 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.102 -4.149 -5.107 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.036 -4.742 -4.387 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.087 -5.647 -5.590 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.867 -6.508 -4.242 1.00 0.18 H new ATOM 152 N ASP A 11 -7.223 -7.589 -1.555 1.00 0.14 N ATOM 153 CA ASP A 11 -8.573 -7.999 -1.217 1.00 0.16 C ATOM 154 C ASP A 11 -9.410 -6.848 -0.734 1.00 0.16 C ATOM 155 O ASP A 11 -8.922 -5.934 -0.067 1.00 0.19 O ATOM 156 CB ASP A 11 -8.553 -9.082 -0.144 1.00 0.25 C ATOM 157 CG ASP A 11 -9.788 -9.115 0.739 1.00 1.08 C ATOM 158 OD1 ASP A 11 -9.684 -8.749 1.929 1.00 1.94 O ATOM 159 OD2 ASP A 11 -10.863 -9.536 0.256 1.00 1.41 O ATOM 0 H ASP A 11 -6.851 -6.845 -0.965 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.019 -8.389 -2.132 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -8.441 -10.053 -0.627 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -7.675 -8.936 0.486 1.00 0.25 H new ATOM 164 N GLY A 12 -10.668 -6.901 -1.094 1.00 0.23 N ATOM 165 CA GLY A 12 -11.637 -6.063 -0.469 1.00 0.23 C ATOM 166 C GLY A 12 -11.676 -4.661 -1.035 1.00 0.20 C ATOM 167 O GLY A 12 -11.412 -4.452 -2.223 1.00 0.27 O ATOM 0 H GLY A 12 -11.036 -7.518 -1.817 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.622 -6.517 -0.576 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.425 -6.010 0.599 1.00 0.23 H new ATOM 171 N SER A 13 -12.005 -3.702 -0.184 1.00 0.18 N ATOM 172 CA SER A 13 -12.100 -2.310 -0.594 1.00 0.18 C ATOM 173 C SER A 13 -10.866 -1.550 -0.123 1.00 0.15 C ATOM 174 O SER A 13 -10.684 -1.336 1.079 1.00 0.19 O ATOM 175 CB SER A 13 -13.366 -1.678 -0.010 1.00 0.23 C ATOM 176 OG SER A 13 -13.720 -0.493 -0.705 1.00 1.16 O ATOM 0 H SER A 13 -12.212 -3.864 0.802 1.00 0.18 H new ATOM 0 HA SER A 13 -12.154 -2.259 -1.681 1.00 0.18 H new ATOM 0 HB2 SER A 13 -14.188 -2.392 -0.062 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.208 -1.450 1.044 1.00 0.23 H new ATOM 0 HG SER A 13 -14.533 -0.113 -0.311 1.00 1.16 H new ATOM 182 N VAL A 14 -10.012 -1.161 -1.062 1.00 0.13 N ATOM 183 CA VAL A 14 -8.756 -0.509 -0.719 1.00 0.12 C ATOM 184 C VAL A 14 -8.528 0.751 -1.559 1.00 0.11 C ATOM 185 O VAL A 14 -9.034 0.878 -2.677 1.00 0.13 O ATOM 186 CB VAL A 14 -7.543 -1.454 -0.880 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.850 -2.838 -0.329 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.112 -1.534 -2.332 1.00 0.20 C ATOM 0 H VAL A 14 -10.166 -1.285 -2.063 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.840 -0.230 0.331 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.716 -1.040 -0.302 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.979 -3.481 -0.456 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -8.094 -2.762 0.731 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.697 -3.264 -0.867 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.257 -2.204 -2.421 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -7.936 -1.914 -2.936 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -6.833 -0.541 -2.684 1.00 0.20 H new ATOM 198 N THR A 15 -7.775 1.677 -0.992 1.00 0.10 N ATOM 199 CA THR A 15 -7.452 2.948 -1.628 1.00 0.10 C ATOM 200 C THR A 15 -6.091 3.424 -1.144 1.00 0.10 C ATOM 201 O THR A 15 -5.610 2.950 -0.123 1.00 0.10 O ATOM 202 CB THR A 15 -8.517 4.020 -1.315 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.397 3.548 -0.283 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.318 4.357 -2.560 1.00 0.17 C ATOM 0 H THR A 15 -7.364 1.569 -0.065 1.00 0.10 H new ATOM 0 HA THR A 15 -7.433 2.795 -2.707 1.00 0.10 H new ATOM 0 HB THR A 15 -8.010 4.922 -0.973 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.070 4.234 -0.088 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.064 5.115 -2.319 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.649 4.739 -3.331 1.00 0.17 H new ATOM 0 HG23 THR A 15 -9.817 3.460 -2.925 1.00 0.17 H new ATOM 212 N VAL A 16 -5.449 4.310 -1.881 1.00 0.10 N ATOM 213 CA VAL A 16 -4.187 4.869 -1.433 1.00 0.11 C ATOM 214 C VAL A 16 -4.197 6.388 -1.591 1.00 0.11 C ATOM 215 O VAL A 16 -4.597 6.917 -2.621 1.00 0.12 O ATOM 216 CB VAL A 16 -2.970 4.237 -2.166 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.587 4.996 -3.427 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.779 4.138 -1.230 1.00 0.16 C ATOM 0 H VAL A 16 -5.776 4.656 -2.783 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.075 4.626 -0.376 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.272 3.236 -2.474 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.732 4.511 -3.898 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.429 5.000 -4.119 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.325 6.022 -3.169 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -0.936 3.693 -1.759 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.505 5.134 -0.883 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.039 3.515 -0.374 1.00 0.16 H new ATOM 228 N GLN A 17 -3.807 7.074 -0.538 1.00 0.12 N ATOM 229 CA GLN A 17 -3.757 8.524 -0.529 1.00 0.12 C ATOM 230 C GLN A 17 -2.325 8.989 -0.672 1.00 0.13 C ATOM 231 O GLN A 17 -1.577 9.006 0.300 1.00 0.13 O ATOM 232 CB GLN A 17 -4.354 9.058 0.774 1.00 0.14 C ATOM 233 CG GLN A 17 -5.689 9.748 0.584 1.00 0.21 C ATOM 234 CD GLN A 17 -6.314 10.182 1.891 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.614 10.483 2.856 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.636 10.219 1.931 1.00 0.51 N ATOM 0 H GLN A 17 -3.515 6.643 0.339 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.340 8.906 -1.367 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.476 8.232 1.475 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.652 9.758 1.227 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.555 10.620 -0.057 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.371 9.074 0.066 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.179 9.961 1.107 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -8.113 10.506 2.786 1.00 0.51 H new ATOM 245 N SER A 18 -1.946 9.369 -1.878 1.00 0.16 N ATOM 246 CA SER A 18 -0.573 9.759 -2.152 1.00 0.21 C ATOM 247 C SER A 18 -0.171 10.981 -1.320 1.00 0.24 C ATOM 248 O SER A 18 -1.008 11.554 -0.626 1.00 0.25 O ATOM 249 CB SER A 18 -0.402 10.035 -3.647 1.00 0.28 C ATOM 250 OG SER A 18 -0.841 8.925 -4.420 1.00 1.25 O ATOM 0 H SER A 18 -2.569 9.416 -2.684 1.00 0.16 H new ATOM 0 HA SER A 18 0.086 8.939 -1.868 1.00 0.21 H new ATOM 0 HB2 SER A 18 -0.969 10.924 -3.924 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.645 10.244 -3.865 1.00 0.28 H new ATOM 0 HG SER A 18 -0.350 8.122 -4.147 1.00 1.25 H new ATOM 256 N ILE A 19 1.092 11.377 -1.376 1.00 0.29 N ATOM 257 CA ILE A 19 1.578 12.493 -0.559 1.00 0.33 C ATOM 258 C ILE A 19 0.757 13.767 -0.769 1.00 0.40 C ATOM 259 O ILE A 19 0.563 14.553 0.156 1.00 0.59 O ATOM 260 CB ILE A 19 3.062 12.795 -0.834 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.341 12.821 -2.338 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.948 11.773 -0.141 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.792 13.067 -2.677 1.00 0.53 C ATOM 0 H ILE A 19 1.800 10.949 -1.973 1.00 0.29 H new ATOM 0 HA ILE A 19 1.464 12.175 0.477 1.00 0.33 H new ATOM 0 HB ILE A 19 3.292 13.781 -0.431 1.00 0.37 H new ATOM 0 HG12 ILE A 19 3.030 11.871 -2.774 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.731 13.598 -2.799 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.994 12.000 -0.345 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.772 11.809 0.934 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.714 10.776 -0.514 1.00 0.37 H new ATOM 0 HD11 ILE A 19 4.917 13.073 -3.760 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.102 14.030 -2.271 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.406 12.276 -2.245 1.00 0.53 H new ATOM 275 N ASN A 20 0.255 13.950 -1.979 1.00 0.40 N ATOM 276 CA ASN A 20 -0.569 15.110 -2.308 1.00 0.46 C ATOM 277 C ASN A 20 -1.984 14.970 -1.740 1.00 0.40 C ATOM 278 O ASN A 20 -2.756 15.926 -1.728 1.00 0.49 O ATOM 279 CB ASN A 20 -0.623 15.303 -3.827 1.00 0.56 C ATOM 280 CG ASN A 20 -0.867 14.001 -4.573 1.00 0.95 C ATOM 281 OD1 ASN A 20 -1.519 13.090 -4.065 1.00 1.96 O ATOM 282 ND2 ASN A 20 -0.324 13.896 -5.774 1.00 0.83 N ATOM 0 H ASN A 20 0.403 13.307 -2.757 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.112 15.988 -1.851 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.414 16.012 -4.072 1.00 0.56 H new ATOM 0 HB3 ASN A 20 0.315 15.742 -4.167 1.00 0.56 H new ATOM 0 HD21 ASN A 20 -0.439 13.037 -6.313 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.210 14.674 -6.162 1.00 0.83 H new ATOM 289 N GLY A 21 -2.317 13.770 -1.282 1.00 0.31 N ATOM 290 CA GLY A 21 -3.616 13.525 -0.681 1.00 0.29 C ATOM 291 C GLY A 21 -4.597 12.953 -1.676 1.00 0.27 C ATOM 292 O GLY A 21 -5.778 12.781 -1.371 1.00 0.32 O ATOM 0 H GLY A 21 -1.705 12.955 -1.316 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.505 12.836 0.156 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.011 14.457 -0.277 1.00 0.29 H new ATOM 296 N GLN A 22 -4.102 12.654 -2.864 1.00 0.26 N ATOM 297 CA GLN A 22 -4.924 12.069 -3.907 1.00 0.25 C ATOM 298 C GLN A 22 -5.207 10.606 -3.604 1.00 0.19 C ATOM 299 O GLN A 22 -4.284 9.819 -3.393 1.00 0.18 O ATOM 300 CB GLN A 22 -4.230 12.203 -5.258 1.00 0.32 C ATOM 301 CG GLN A 22 -4.260 13.616 -5.821 1.00 0.48 C ATOM 302 CD GLN A 22 -5.672 14.122 -6.054 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.582 13.347 -6.347 1.00 2.21 O ATOM 304 NE2 GLN A 22 -5.866 15.424 -5.920 1.00 2.08 N ATOM 0 H GLN A 22 -3.130 12.808 -3.131 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.873 12.604 -3.943 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.193 11.883 -5.158 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.705 11.527 -5.969 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -3.746 14.288 -5.134 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.710 13.640 -6.762 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -5.085 16.033 -5.676 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -6.796 15.818 -6.061 1.00 2.08 H new ATOM 313 N GLU A 23 -6.481 10.256 -3.573 1.00 0.21 N ATOM 314 CA GLU A 23 -6.893 8.895 -3.286 1.00 0.16 C ATOM 315 C GLU A 23 -7.036 8.091 -4.571 1.00 0.19 C ATOM 316 O GLU A 23 -7.932 8.327 -5.378 1.00 0.28 O ATOM 317 CB GLU A 23 -8.202 8.896 -2.494 1.00 0.19 C ATOM 318 CG GLU A 23 -8.888 7.555 -2.413 1.00 0.58 C ATOM 319 CD GLU A 23 -10.249 7.651 -1.765 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.246 7.816 -2.491 1.00 1.00 O ATOM 321 OE2 GLU A 23 -10.325 7.554 -0.522 1.00 0.97 O ATOM 0 H GLU A 23 -7.252 10.901 -3.744 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.123 8.419 -2.679 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -7.999 9.247 -1.482 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.886 9.612 -2.949 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -8.993 7.141 -3.416 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.265 6.863 -1.846 1.00 0.58 H new ATOM 328 N ARG A 24 -6.126 7.155 -4.754 1.00 0.21 N ATOM 329 CA ARG A 24 -6.142 6.262 -5.894 1.00 0.30 C ATOM 330 C ARG A 24 -6.616 4.884 -5.464 1.00 0.27 C ATOM 331 O ARG A 24 -6.247 4.403 -4.397 1.00 0.33 O ATOM 332 CB ARG A 24 -4.740 6.181 -6.513 1.00 0.43 C ATOM 333 CG ARG A 24 -4.358 4.795 -7.006 1.00 0.45 C ATOM 334 CD ARG A 24 -3.023 4.796 -7.731 1.00 0.51 C ATOM 335 NE ARG A 24 -1.895 5.008 -6.827 1.00 0.66 N ATOM 336 CZ ARG A 24 -0.839 4.196 -6.753 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.769 3.109 -7.514 1.00 1.55 N ATOM 338 NH2 ARG A 24 0.147 4.463 -5.915 1.00 1.22 N ATOM 0 H ARG A 24 -5.350 6.992 -4.112 1.00 0.21 H new ATOM 0 HA ARG A 24 -6.832 6.648 -6.645 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -4.682 6.880 -7.347 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -4.009 6.506 -5.773 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.310 4.110 -6.160 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -5.133 4.422 -7.675 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -2.895 3.846 -8.250 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -3.027 5.577 -8.491 1.00 0.51 H new ATOM 0 HE ARG A 24 -1.916 5.825 -6.217 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.526 2.890 -8.161 1.00 1.55 H new ATOM 0 HH12 ARG A 24 0.042 2.494 -7.451 1.00 1.55 H new ATOM 0 HH21 ARG A 24 0.102 5.292 -5.322 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.953 3.840 -5.861 1.00 1.22 H new ATOM 352 N VAL A 25 -7.441 4.258 -6.282 1.00 0.26 N ATOM 353 CA VAL A 25 -7.887 2.907 -5.997 1.00 0.25 C ATOM 354 C VAL A 25 -6.788 1.923 -6.365 1.00 0.23 C ATOM 355 O VAL A 25 -6.122 2.073 -7.392 1.00 0.32 O ATOM 356 CB VAL A 25 -9.193 2.545 -6.739 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.986 2.501 -8.248 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.747 1.222 -6.231 1.00 0.32 C ATOM 0 H VAL A 25 -7.814 4.659 -7.143 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.102 2.849 -4.930 1.00 0.25 H new ATOM 0 HB VAL A 25 -9.921 3.329 -6.531 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.926 2.243 -8.737 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.651 3.477 -8.598 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.233 1.751 -8.490 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.667 0.984 -6.765 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -9.015 0.432 -6.399 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -9.957 1.301 -5.164 1.00 0.32 H new ATOM 368 N LEU A 26 -6.580 0.936 -5.520 1.00 0.16 N ATOM 369 CA LEU A 26 -5.529 -0.030 -5.760 1.00 0.15 C ATOM 370 C LEU A 26 -6.095 -1.332 -6.285 1.00 0.15 C ATOM 371 O LEU A 26 -7.031 -1.897 -5.719 1.00 0.28 O ATOM 372 CB LEU A 26 -4.710 -0.294 -4.494 1.00 0.15 C ATOM 373 CG LEU A 26 -3.820 0.857 -4.022 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.921 0.391 -2.890 1.00 0.23 C ATOM 375 CD2 LEU A 26 -2.985 1.408 -5.170 1.00 0.32 C ATOM 0 H LEU A 26 -7.119 0.782 -4.668 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.869 0.397 -6.515 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.397 -0.551 -3.687 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.081 -1.167 -4.667 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.462 1.659 -3.657 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.291 1.218 -2.561 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.534 0.048 -2.056 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.292 -0.428 -3.239 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.362 2.225 -4.807 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.350 0.617 -5.570 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -3.645 1.776 -5.956 1.00 0.32 H new ATOM 387 N LYS A 27 -5.541 -1.768 -7.395 1.00 0.30 N ATOM 388 CA LYS A 27 -5.812 -3.078 -7.938 1.00 0.27 C ATOM 389 C LYS A 27 -4.513 -3.857 -7.919 1.00 0.21 C ATOM 390 O LYS A 27 -3.485 -3.328 -7.487 1.00 0.26 O ATOM 391 CB LYS A 27 -6.360 -2.949 -9.356 1.00 0.42 C ATOM 392 CG LYS A 27 -7.483 -1.947 -9.461 1.00 0.61 C ATOM 393 CD LYS A 27 -8.170 -2.032 -10.798 1.00 0.83 C ATOM 394 CE LYS A 27 -9.037 -0.818 -11.021 1.00 1.09 C ATOM 395 NZ LYS A 27 -9.655 -0.801 -12.372 1.00 1.65 N ATOM 0 H LYS A 27 -4.885 -1.218 -7.949 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.563 -3.601 -7.346 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.553 -2.655 -10.027 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.716 -3.923 -9.693 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -8.207 -2.125 -8.666 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -7.090 -0.941 -9.315 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -7.427 -2.107 -11.592 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -8.779 -2.935 -10.845 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -9.822 -0.792 -10.265 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -8.437 0.082 -10.888 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -10.240 0.052 -12.475 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -8.908 -0.798 -13.095 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -10.250 -1.646 -12.492 1.00 1.65 H new ATOM 409 N LEU A 28 -4.528 -5.095 -8.363 1.00 0.19 N ATOM 410 CA LEU A 28 -3.297 -5.864 -8.365 1.00 0.16 C ATOM 411 C LEU A 28 -2.325 -5.281 -9.370 1.00 0.18 C ATOM 412 O LEU A 28 -2.728 -4.745 -10.402 1.00 0.21 O ATOM 413 CB LEU A 28 -3.511 -7.335 -8.690 1.00 0.15 C ATOM 414 CG LEU A 28 -2.596 -8.263 -7.897 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.226 -8.599 -6.559 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.260 -9.524 -8.671 1.00 0.15 C ATOM 0 H LEU A 28 -5.351 -5.582 -8.718 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.896 -5.804 -7.353 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.549 -7.598 -8.487 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.344 -7.493 -9.755 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.657 -7.737 -7.722 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.564 -9.262 -6.001 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.384 -7.682 -5.991 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.183 -9.095 -6.722 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.607 -10.157 -8.070 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.178 -10.065 -8.901 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.754 -9.257 -9.599 1.00 0.15 H new ATOM 428 N GLY A 29 -1.048 -5.368 -9.054 1.00 0.19 N ATOM 429 CA GLY A 29 -0.041 -4.890 -9.963 1.00 0.21 C ATOM 430 C GLY A 29 0.144 -3.389 -9.894 1.00 0.19 C ATOM 431 O GLY A 29 0.955 -2.827 -10.630 1.00 0.24 O ATOM 0 H GLY A 29 -0.692 -5.762 -8.183 1.00 0.19 H new ATOM 0 HA2 GLY A 29 0.907 -5.379 -9.739 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.312 -5.172 -10.980 1.00 0.21 H new ATOM 435 N ASP A 30 -0.622 -2.726 -9.030 1.00 0.19 N ATOM 436 CA ASP A 30 -0.417 -1.304 -8.807 1.00 0.16 C ATOM 437 C ASP A 30 0.863 -1.087 -8.030 1.00 0.13 C ATOM 438 O ASP A 30 1.221 -1.879 -7.157 1.00 0.16 O ATOM 439 CB ASP A 30 -1.575 -0.638 -8.056 1.00 0.21 C ATOM 440 CG ASP A 30 -2.599 -0.009 -8.980 1.00 1.17 C ATOM 441 OD1 ASP A 30 -3.634 -0.648 -9.268 1.00 1.92 O ATOM 442 OD2 ASP A 30 -2.374 1.141 -9.416 1.00 1.48 O ATOM 0 H ASP A 30 -1.375 -3.144 -8.484 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.358 -0.841 -9.792 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.068 -1.380 -7.429 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -1.176 0.128 -7.390 1.00 0.21 H new ATOM 447 N PRO A 31 1.576 -0.023 -8.359 1.00 0.12 N ATOM 448 CA PRO A 31 2.813 0.337 -7.697 1.00 0.12 C ATOM 449 C PRO A 31 2.577 1.252 -6.495 1.00 0.13 C ATOM 450 O PRO A 31 1.759 2.172 -6.546 1.00 0.22 O ATOM 451 CB PRO A 31 3.537 1.072 -8.813 1.00 0.19 C ATOM 452 CG PRO A 31 2.446 1.832 -9.485 1.00 0.19 C ATOM 453 CD PRO A 31 1.237 0.927 -9.432 1.00 0.18 C ATOM 0 HA PRO A 31 3.356 -0.513 -7.284 1.00 0.12 H new ATOM 0 HB2 PRO A 31 4.309 1.736 -8.423 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.027 0.381 -9.498 1.00 0.19 H new ATOM 0 HG2 PRO A 31 2.253 2.776 -8.976 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.711 2.074 -10.514 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.327 1.483 -9.205 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.072 0.419 -10.382 1.00 0.18 H new ATOM 461 N ILE A 32 3.278 0.981 -5.413 1.00 0.10 N ATOM 462 CA ILE A 32 3.207 1.807 -4.230 1.00 0.11 C ATOM 463 C ILE A 32 4.382 2.768 -4.199 1.00 0.11 C ATOM 464 O ILE A 32 5.501 2.399 -4.543 1.00 0.12 O ATOM 465 CB ILE A 32 3.210 0.947 -2.953 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.910 0.156 -2.840 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.419 1.803 -1.724 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.675 1.019 -2.676 1.00 0.13 C ATOM 0 H ILE A 32 3.910 0.185 -5.331 1.00 0.10 H new ATOM 0 HA ILE A 32 2.274 2.370 -4.265 1.00 0.11 H new ATOM 0 HB ILE A 32 4.040 0.244 -3.019 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.794 -0.461 -3.731 1.00 0.11 H new ATOM 0 HG13 ILE A 32 1.982 -0.522 -1.990 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.417 1.171 -0.836 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.376 2.320 -1.799 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.615 2.536 -1.650 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.207 0.382 -2.603 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.767 1.617 -1.769 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.575 1.679 -3.538 1.00 0.13 H new ATOM 480 N PHE A 33 4.114 3.989 -3.795 1.00 0.12 N ATOM 481 CA PHE A 33 5.130 5.023 -3.725 1.00 0.13 C ATOM 482 C PHE A 33 5.302 5.471 -2.276 1.00 0.12 C ATOM 483 O PHE A 33 4.392 5.326 -1.457 1.00 0.14 O ATOM 484 CB PHE A 33 4.738 6.209 -4.616 1.00 0.15 C ATOM 485 CG PHE A 33 4.520 5.842 -6.062 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.540 5.974 -6.993 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.296 5.356 -6.487 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.339 5.633 -8.317 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.089 5.014 -7.810 1.00 0.29 C ATOM 490 CZ PHE A 33 4.123 5.176 -8.733 1.00 0.25 C ATOM 0 H PHE A 33 3.186 4.297 -3.505 1.00 0.12 H new ATOM 0 HA PHE A 33 6.078 4.625 -4.085 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.826 6.659 -4.224 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.518 6.968 -4.558 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.503 6.348 -6.679 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.492 5.242 -5.775 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.148 5.729 -9.026 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.133 4.624 -8.127 1.00 0.29 H new ATOM 0 HZ PHE A 33 3.961 4.940 -9.774 1.00 0.25 H new ATOM 500 N PHE A 34 6.473 6.001 -1.959 1.00 0.11 N ATOM 501 CA PHE A 34 6.794 6.376 -0.588 1.00 0.11 C ATOM 502 C PHE A 34 6.005 7.613 -0.173 1.00 0.11 C ATOM 503 O PHE A 34 6.147 8.682 -0.768 1.00 0.18 O ATOM 504 CB PHE A 34 8.295 6.656 -0.461 1.00 0.11 C ATOM 505 CG PHE A 34 8.890 6.289 0.871 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.848 7.186 1.928 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.474 5.049 1.076 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.371 6.859 3.157 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.005 4.716 2.308 1.00 0.16 C ATOM 510 CZ PHE A 34 10.022 5.603 3.313 1.00 0.16 C ATOM 0 H PHE A 34 7.218 6.182 -2.632 1.00 0.11 H new ATOM 0 HA PHE A 34 6.523 5.550 0.069 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.821 6.108 -1.243 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.470 7.716 -0.643 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.397 8.157 1.784 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.515 4.336 0.266 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.289 7.543 3.989 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.412 3.728 2.463 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.528 5.365 4.237 1.00 0.16 H new ATOM 520 N GLY A 35 5.174 7.462 0.847 1.00 0.10 N ATOM 521 CA GLY A 35 4.424 8.588 1.355 1.00 0.12 C ATOM 522 C GLY A 35 2.929 8.460 1.139 1.00 0.10 C ATOM 523 O GLY A 35 2.173 9.352 1.527 1.00 0.17 O ATOM 0 H GLY A 35 5.007 6.580 1.331 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.622 8.696 2.421 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.777 9.499 0.871 1.00 0.12 H new ATOM 527 N GLU A 36 2.483 7.371 0.522 1.00 0.12 N ATOM 528 CA GLU A 36 1.053 7.192 0.296 1.00 0.11 C ATOM 529 C GLU A 36 0.385 6.564 1.512 1.00 0.11 C ATOM 530 O GLU A 36 0.983 5.768 2.233 1.00 0.16 O ATOM 531 CB GLU A 36 0.761 6.357 -0.950 1.00 0.14 C ATOM 532 CG GLU A 36 1.556 6.766 -2.165 1.00 0.17 C ATOM 533 CD GLU A 36 1.150 6.000 -3.401 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.604 4.851 -3.570 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.369 6.547 -4.210 1.00 0.52 O ATOM 0 H GLU A 36 3.074 6.615 0.177 1.00 0.12 H new ATOM 0 HA GLU A 36 0.636 8.186 0.132 1.00 0.11 H new ATOM 0 HB2 GLU A 36 0.968 5.310 -0.729 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.301 6.430 -1.183 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.422 7.833 -2.342 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.617 6.605 -1.973 1.00 0.17 H new ATOM 542 N THR A 37 -0.859 6.940 1.714 1.00 0.11 N ATOM 543 CA THR A 37 -1.641 6.514 2.856 1.00 0.12 C ATOM 544 C THR A 37 -2.704 5.513 2.427 1.00 0.11 C ATOM 545 O THR A 37 -3.683 5.878 1.786 1.00 0.12 O ATOM 546 CB THR A 37 -2.326 7.732 3.494 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.380 8.800 3.639 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.892 7.372 4.848 1.00 0.14 C ATOM 0 H THR A 37 -1.364 7.560 1.080 1.00 0.11 H new ATOM 0 HA THR A 37 -0.975 6.041 3.578 1.00 0.12 H new ATOM 0 HB THR A 37 -3.141 8.051 2.845 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.821 9.575 4.045 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.373 8.247 5.285 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.625 6.573 4.735 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.087 7.036 5.501 1.00 0.14 H new ATOM 556 N VAL A 38 -2.526 4.257 2.783 1.00 0.12 N ATOM 557 CA VAL A 38 -3.425 3.219 2.313 1.00 0.12 C ATOM 558 C VAL A 38 -4.686 3.170 3.166 1.00 0.13 C ATOM 559 O VAL A 38 -4.622 3.255 4.390 1.00 0.16 O ATOM 560 CB VAL A 38 -2.768 1.832 2.301 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.492 0.924 1.315 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.287 1.928 1.966 1.00 0.16 C ATOM 0 H VAL A 38 -1.775 3.931 3.391 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.682 3.478 1.286 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.849 1.401 3.299 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.020 -0.059 1.312 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.536 0.824 1.611 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.438 1.356 0.316 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.849 0.930 1.965 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.165 2.379 0.981 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.784 2.544 2.712 1.00 0.16 H new ATOM 572 N LEU A 39 -5.815 3.031 2.500 1.00 0.15 N ATOM 573 CA LEU A 39 -7.118 3.055 3.138 1.00 0.15 C ATOM 574 C LEU A 39 -7.907 1.807 2.786 1.00 0.17 C ATOM 575 O LEU A 39 -8.366 1.655 1.655 1.00 0.27 O ATOM 576 CB LEU A 39 -7.888 4.287 2.657 1.00 0.16 C ATOM 577 CG LEU A 39 -7.172 5.623 2.852 1.00 0.16 C ATOM 578 CD1 LEU A 39 -7.122 6.383 1.536 1.00 0.20 C ATOM 579 CD2 LEU A 39 -7.867 6.450 3.922 1.00 0.27 C ATOM 0 H LEU A 39 -5.855 2.897 1.490 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.981 3.092 4.219 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.111 4.165 1.597 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.843 4.326 3.181 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.152 5.429 3.183 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.610 7.334 1.684 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.583 5.792 0.795 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -8.137 6.568 1.184 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.343 7.398 4.047 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -8.897 6.642 3.622 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -7.860 5.904 4.866 1.00 0.27 H new ATOM 591 N THR A 40 -8.050 0.906 3.736 1.00 0.14 N ATOM 592 CA THR A 40 -8.905 -0.249 3.546 1.00 0.16 C ATOM 593 C THR A 40 -10.181 -0.058 4.352 1.00 0.18 C ATOM 594 O THR A 40 -10.244 0.806 5.229 1.00 0.22 O ATOM 595 CB THR A 40 -8.205 -1.562 3.957 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.857 -1.528 5.340 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.947 -1.785 3.133 1.00 0.22 C ATOM 0 H THR A 40 -7.588 0.950 4.644 1.00 0.14 H new ATOM 0 HA THR A 40 -9.139 -0.331 2.485 1.00 0.16 H new ATOM 0 HB THR A 40 -8.901 -2.381 3.775 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.117 -2.149 5.506 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.471 -2.716 3.440 1.00 0.22 H new ATOM 0 HG22 THR A 40 -7.210 -1.843 2.077 1.00 0.22 H new ATOM 0 HG23 THR A 40 -6.257 -0.956 3.290 1.00 0.22 H new ATOM 605 N GLY A 41 -11.201 -0.829 4.041 1.00 0.22 N ATOM 606 CA GLY A 41 -12.457 -0.707 4.755 1.00 0.27 C ATOM 607 C GLY A 41 -13.116 -2.042 4.998 1.00 0.43 C ATOM 608 O GLY A 41 -13.427 -2.757 4.049 1.00 0.90 O ATOM 0 H GLY A 41 -11.188 -1.539 3.308 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.281 -0.213 5.711 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -13.134 -0.070 4.186 1.00 0.27 H new ATOM 637 N SER A 45 -7.637 -6.294 2.403 1.00 0.22 N ATOM 638 CA SER A 45 -6.294 -6.786 2.655 1.00 0.25 C ATOM 639 C SER A 45 -5.441 -6.537 1.437 1.00 0.27 C ATOM 640 O SER A 45 -5.946 -6.471 0.325 1.00 0.49 O ATOM 641 CB SER A 45 -6.292 -8.272 3.008 1.00 0.30 C ATOM 642 OG SER A 45 -4.979 -8.740 3.263 1.00 0.85 O ATOM 0 HA SER A 45 -5.886 -6.250 3.512 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.917 -8.440 3.885 1.00 0.30 H new ATOM 0 HB3 SER A 45 -6.731 -8.843 2.190 1.00 0.30 H new ATOM 0 HG SER A 45 -5.009 -9.693 3.488 1.00 0.85 H new ATOM 648 N VAL A 46 -4.156 -6.365 1.646 1.00 0.15 N ATOM 649 CA VAL A 46 -3.246 -6.038 0.558 1.00 0.13 C ATOM 650 C VAL A 46 -1.854 -6.547 0.872 1.00 0.14 C ATOM 651 O VAL A 46 -1.374 -6.405 1.991 1.00 0.25 O ATOM 652 CB VAL A 46 -3.150 -4.515 0.314 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.384 -4.217 -0.962 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.516 -3.848 0.281 1.00 0.21 C ATOM 0 H VAL A 46 -3.711 -6.445 2.560 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.646 -6.515 -0.337 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.604 -4.095 1.158 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.331 -3.139 -1.111 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.375 -4.623 -0.884 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -2.895 -4.675 -1.809 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.395 -2.779 0.107 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.113 -4.281 -0.522 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.021 -4.005 1.234 1.00 0.21 H new ATOM 664 N THR A 47 -1.219 -7.143 -0.112 1.00 0.14 N ATOM 665 CA THR A 47 0.162 -7.545 0.006 1.00 0.14 C ATOM 666 C THR A 47 1.030 -6.666 -0.877 1.00 0.12 C ATOM 667 O THR A 47 1.022 -6.789 -2.105 1.00 0.12 O ATOM 668 CB THR A 47 0.360 -9.014 -0.385 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.419 -9.858 0.476 1.00 0.19 O ATOM 670 CG2 THR A 47 1.825 -9.407 -0.306 1.00 0.17 C ATOM 0 H THR A 47 -1.645 -7.361 -1.013 1.00 0.14 H new ATOM 0 HA THR A 47 0.453 -7.430 1.050 1.00 0.14 H new ATOM 0 HB THR A 47 0.027 -9.141 -1.415 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.290 -10.795 0.220 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.937 -10.454 -0.588 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.406 -8.784 -0.986 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.185 -9.266 0.713 1.00 0.17 H new ATOM 678 N ILE A 48 1.748 -5.763 -0.244 1.00 0.10 N ATOM 679 CA ILE A 48 2.653 -4.885 -0.942 1.00 0.10 C ATOM 680 C ILE A 48 4.056 -5.450 -0.889 1.00 0.10 C ATOM 681 O ILE A 48 4.751 -5.347 0.123 1.00 0.13 O ATOM 682 CB ILE A 48 2.622 -3.472 -0.337 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.246 -2.864 -0.569 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.709 -2.594 -0.943 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.956 -1.665 0.296 1.00 0.15 C ATOM 0 H ILE A 48 1.719 -5.620 0.765 1.00 0.10 H new ATOM 0 HA ILE A 48 2.335 -4.813 -1.982 1.00 0.10 H new ATOM 0 HB ILE A 48 2.815 -3.536 0.734 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.159 -2.574 -1.616 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.487 -3.625 -0.385 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.665 -1.600 -0.497 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.686 -3.036 -0.747 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.556 -2.516 -2.019 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.042 -1.288 0.073 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.009 -1.953 1.346 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.691 -0.886 0.096 1.00 0.15 H new ATOM 697 N ALA A 49 4.445 -6.086 -1.972 1.00 0.09 N ATOM 698 CA ALA A 49 5.781 -6.615 -2.094 1.00 0.10 C ATOM 699 C ALA A 49 6.732 -5.485 -2.444 1.00 0.09 C ATOM 700 O ALA A 49 6.766 -5.019 -3.588 1.00 0.11 O ATOM 701 CB ALA A 49 5.823 -7.710 -3.144 1.00 0.14 C ATOM 0 H ALA A 49 3.849 -6.249 -2.784 1.00 0.09 H new ATOM 0 HA ALA A 49 6.089 -7.056 -1.146 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.838 -8.099 -3.224 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.147 -8.516 -2.857 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.514 -7.303 -4.107 1.00 0.14 H new ATOM 707 N PHE A 50 7.471 -5.021 -1.450 1.00 0.09 N ATOM 708 CA PHE A 50 8.373 -3.898 -1.627 1.00 0.10 C ATOM 709 C PHE A 50 9.507 -4.253 -2.565 1.00 0.12 C ATOM 710 O PHE A 50 9.931 -5.405 -2.658 1.00 0.16 O ATOM 711 CB PHE A 50 8.928 -3.426 -0.286 1.00 0.11 C ATOM 712 CG PHE A 50 7.887 -2.826 0.609 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.606 -3.388 1.847 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.186 -1.701 0.214 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.648 -2.834 2.670 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.229 -1.148 1.032 1.00 0.28 C ATOM 717 CZ PHE A 50 5.956 -1.721 2.263 1.00 0.28 C ATOM 0 H PHE A 50 7.463 -5.409 -0.507 1.00 0.09 H new ATOM 0 HA PHE A 50 7.801 -3.083 -2.071 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.393 -4.270 0.224 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.712 -2.690 -0.464 1.00 0.11 H new ATOM 0 HD1 PHE A 50 8.143 -4.268 2.169 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.392 -1.252 -0.747 1.00 0.22 H new ATOM 0 HE1 PHE A 50 6.443 -3.276 3.634 1.00 0.32 H new ATOM 0 HE2 PHE A 50 5.690 -0.267 0.715 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.199 -1.292 2.902 1.00 0.28 H new ATOM 727 N VAL A 51 10.002 -3.233 -3.238 1.00 0.11 N ATOM 728 CA VAL A 51 10.983 -3.388 -4.293 1.00 0.14 C ATOM 729 C VAL A 51 12.376 -3.690 -3.719 1.00 0.16 C ATOM 730 O VAL A 51 13.351 -3.830 -4.457 1.00 0.25 O ATOM 731 CB VAL A 51 11.005 -2.114 -5.166 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.731 -0.973 -4.474 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.593 -2.392 -6.531 1.00 0.19 C ATOM 0 H VAL A 51 9.732 -2.265 -3.066 1.00 0.11 H new ATOM 0 HA VAL A 51 10.701 -4.239 -4.914 1.00 0.14 H new ATOM 0 HB VAL A 51 9.971 -1.801 -5.309 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.726 -0.094 -5.119 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.228 -0.738 -3.536 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.761 -1.267 -4.270 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.594 -1.475 -7.120 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.615 -2.753 -6.420 1.00 0.19 H new ATOM 0 HG23 VAL A 51 10.994 -3.149 -7.038 1.00 0.19 H new ATOM 743 N ASP A 52 12.456 -3.793 -2.394 1.00 0.17 N ATOM 744 CA ASP A 52 13.716 -4.117 -1.727 1.00 0.21 C ATOM 745 C ASP A 52 13.819 -5.616 -1.481 1.00 0.24 C ATOM 746 O ASP A 52 14.908 -6.157 -1.305 1.00 0.33 O ATOM 747 CB ASP A 52 13.829 -3.384 -0.389 1.00 0.28 C ATOM 748 CG ASP A 52 15.196 -3.552 0.247 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.354 -4.440 1.110 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.122 -2.799 -0.118 1.00 0.72 O ATOM 0 H ASP A 52 11.666 -3.657 -1.763 1.00 0.17 H new ATOM 0 HA ASP A 52 14.528 -3.797 -2.381 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.629 -2.323 -0.541 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.065 -3.758 0.293 1.00 0.28 H new ATOM 755 N GLY A 53 12.676 -6.285 -1.486 1.00 0.21 N ATOM 756 CA GLY A 53 12.648 -7.700 -1.181 1.00 0.26 C ATOM 757 C GLY A 53 11.721 -8.010 -0.025 1.00 0.24 C ATOM 758 O GLY A 53 11.295 -9.150 0.153 1.00 0.27 O ATOM 0 H GLY A 53 11.767 -5.873 -1.696 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.327 -8.255 -2.063 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.655 -8.039 -0.940 1.00 0.26 H new ATOM 762 N THR A 54 11.417 -6.993 0.767 1.00 0.22 N ATOM 763 CA THR A 54 10.490 -7.128 1.877 1.00 0.22 C ATOM 764 C THR A 54 9.044 -7.118 1.380 1.00 0.19 C ATOM 765 O THR A 54 8.770 -6.669 0.267 1.00 0.25 O ATOM 766 CB THR A 54 10.701 -5.992 2.895 1.00 0.26 C ATOM 767 OG1 THR A 54 11.005 -4.771 2.204 1.00 0.29 O ATOM 768 CG2 THR A 54 11.828 -6.325 3.862 1.00 0.36 C ATOM 0 H THR A 54 11.805 -6.056 0.658 1.00 0.22 H new ATOM 0 HA THR A 54 10.684 -8.083 2.365 1.00 0.22 H new ATOM 0 HB THR A 54 9.781 -5.872 3.467 1.00 0.26 H new ATOM 0 HG1 THR A 54 11.137 -4.051 2.855 1.00 0.29 H new ATOM 0 HG21 THR A 54 11.955 -5.505 4.569 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.584 -7.238 4.405 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.754 -6.470 3.305 1.00 0.36 H new ATOM 776 N ASP A 55 8.126 -7.626 2.192 1.00 0.21 N ATOM 777 CA ASP A 55 6.710 -7.639 1.833 1.00 0.19 C ATOM 778 C ASP A 55 5.885 -7.145 3.011 1.00 0.25 C ATOM 779 O ASP A 55 6.234 -7.393 4.166 1.00 0.44 O ATOM 780 CB ASP A 55 6.230 -9.047 1.445 1.00 0.24 C ATOM 781 CG ASP A 55 7.147 -9.765 0.475 1.00 0.80 C ATOM 782 OD1 ASP A 55 7.008 -9.546 -0.747 1.00 1.51 O ATOM 783 OD2 ASP A 55 8.029 -10.526 0.925 1.00 0.80 O ATOM 0 H ASP A 55 8.334 -8.035 3.103 1.00 0.21 H new ATOM 0 HA ASP A 55 6.581 -6.985 0.970 1.00 0.19 H new ATOM 0 HB2 ASP A 55 6.132 -9.648 2.349 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.237 -8.972 1.002 1.00 0.24 H new ATOM 788 N VAL A 56 4.795 -6.455 2.725 1.00 0.16 N ATOM 789 CA VAL A 56 3.927 -5.939 3.770 1.00 0.21 C ATOM 790 C VAL A 56 2.478 -6.290 3.490 1.00 0.22 C ATOM 791 O VAL A 56 2.059 -6.379 2.337 1.00 0.30 O ATOM 792 CB VAL A 56 4.105 -4.408 3.928 1.00 0.27 C ATOM 793 CG1 VAL A 56 2.802 -3.636 3.749 1.00 1.39 C ATOM 794 CG2 VAL A 56 4.743 -4.089 5.269 1.00 1.29 C ATOM 0 H VAL A 56 4.489 -6.239 1.776 1.00 0.16 H new ATOM 0 HA VAL A 56 4.212 -6.410 4.711 1.00 0.21 H new ATOM 0 HB VAL A 56 4.768 -4.080 3.127 1.00 0.27 H new ATOM 0 HG11 VAL A 56 2.991 -2.570 3.871 1.00 1.39 H new ATOM 0 HG12 VAL A 56 2.403 -3.822 2.752 1.00 1.39 H new ATOM 0 HG13 VAL A 56 2.079 -3.964 4.496 1.00 1.39 H new ATOM 0 HG21 VAL A 56 4.863 -3.010 5.368 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.105 -4.458 6.072 1.00 1.29 H new ATOM 0 HG23 VAL A 56 5.719 -4.569 5.331 1.00 1.29 H new ATOM 804 N VAL A 57 1.723 -6.503 4.550 1.00 0.17 N ATOM 805 CA VAL A 57 0.314 -6.827 4.426 1.00 0.20 C ATOM 806 C VAL A 57 -0.530 -5.784 5.151 1.00 0.21 C ATOM 807 O VAL A 57 -0.162 -5.304 6.224 1.00 0.30 O ATOM 808 CB VAL A 57 -0.001 -8.246 4.962 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.207 -8.334 6.468 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.417 -8.667 4.584 1.00 0.78 C ATOM 0 H VAL A 57 2.063 -6.457 5.511 1.00 0.17 H new ATOM 0 HA VAL A 57 0.063 -6.817 3.365 1.00 0.20 H new ATOM 0 HB VAL A 57 0.699 -8.938 4.493 1.00 0.28 H new ATOM 0 HG11 VAL A 57 -0.023 -9.343 6.809 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.244 -8.098 6.706 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.451 -7.623 6.968 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.615 -9.666 4.971 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.132 -7.964 5.011 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.518 -8.672 3.499 1.00 0.78 H new ATOM 820 N ILE A 58 -1.633 -5.402 4.537 1.00 0.18 N ATOM 821 CA ILE A 58 -2.516 -4.409 5.112 1.00 0.22 C ATOM 822 C ILE A 58 -3.821 -5.058 5.544 1.00 0.29 C ATOM 823 O ILE A 58 -4.390 -5.864 4.807 1.00 0.32 O ATOM 824 CB ILE A 58 -2.804 -3.289 4.098 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.486 -2.754 3.536 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.606 -2.167 4.750 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.666 -1.641 2.542 1.00 0.25 C ATOM 0 H ILE A 58 -1.939 -5.767 3.635 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.024 -3.975 5.983 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.399 -3.695 3.280 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.867 -2.398 4.360 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -0.945 -3.572 3.060 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.800 -1.384 4.016 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.553 -2.563 5.117 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -3.039 -1.751 5.583 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.691 -1.311 2.185 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.259 -1.998 1.700 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.180 -0.806 3.019 1.00 0.25 H new ATOM 839 N GLY A 59 -4.274 -4.722 6.743 1.00 0.35 N ATOM 840 CA GLY A 59 -5.509 -5.280 7.252 1.00 0.43 C ATOM 841 C GLY A 59 -6.725 -4.540 6.742 1.00 0.50 C ATOM 842 O GLY A 59 -6.615 -3.702 5.852 1.00 1.02 O ATOM 0 H GLY A 59 -3.806 -4.071 7.374 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.577 -6.329 6.964 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.498 -5.249 8.341 1.00 0.43 H new ATOM 846 N GLY A 60 -7.879 -4.828 7.323 1.00 0.35 N ATOM 847 CA GLY A 60 -9.114 -4.239 6.856 1.00 0.36 C ATOM 848 C GLY A 60 -9.542 -3.087 7.727 1.00 0.33 C ATOM 849 O GLY A 60 -9.343 -3.122 8.942 1.00 0.40 O ATOM 0 H GLY A 60 -7.981 -5.463 8.114 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.988 -3.893 5.830 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.897 -4.997 6.843 1.00 0.36 H new ATOM 853 N ASP A 61 -10.113 -2.057 7.104 1.00 0.28 N ATOM 854 CA ASP A 61 -10.463 -0.817 7.801 1.00 0.31 C ATOM 855 C ASP A 61 -9.206 -0.175 8.393 1.00 0.29 C ATOM 856 O ASP A 61 -9.269 0.629 9.320 1.00 0.43 O ATOM 857 CB ASP A 61 -11.510 -1.075 8.892 1.00 0.41 C ATOM 858 CG ASP A 61 -12.126 0.204 9.422 1.00 0.87 C ATOM 859 OD1 ASP A 61 -11.942 0.500 10.620 1.00 0.96 O ATOM 860 OD2 ASP A 61 -12.780 0.925 8.642 1.00 1.26 O ATOM 0 H ASP A 61 -10.345 -2.056 6.111 1.00 0.28 H new ATOM 0 HA ASP A 61 -10.901 -0.127 7.080 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.297 -1.714 8.491 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.046 -1.619 9.715 1.00 0.41 H new ATOM 865 N SER A 62 -8.059 -0.539 7.839 1.00 0.22 N ATOM 866 CA SER A 62 -6.790 -0.019 8.304 1.00 0.26 C ATOM 867 C SER A 62 -6.344 1.140 7.425 1.00 0.22 C ATOM 868 O SER A 62 -6.724 1.234 6.255 1.00 0.23 O ATOM 869 CB SER A 62 -5.725 -1.112 8.296 1.00 0.32 C ATOM 870 OG SER A 62 -4.588 -0.731 9.053 1.00 1.19 O ATOM 0 H SER A 62 -7.985 -1.196 7.063 1.00 0.22 H new ATOM 0 HA SER A 62 -6.920 0.336 9.327 1.00 0.26 H new ATOM 0 HB2 SER A 62 -6.143 -2.033 8.703 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.426 -1.324 7.269 1.00 0.32 H new ATOM 0 HG SER A 62 -3.924 -1.451 9.031 1.00 1.19 H new ATOM 876 N ILE A 63 -5.540 2.014 8.002 1.00 0.20 N ATOM 877 CA ILE A 63 -5.059 3.204 7.325 1.00 0.19 C ATOM 878 C ILE A 63 -3.615 3.448 7.724 1.00 0.24 C ATOM 879 O ILE A 63 -3.337 3.856 8.852 1.00 0.38 O ATOM 880 CB ILE A 63 -5.915 4.449 7.662 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.370 4.226 7.237 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.349 5.686 6.976 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.314 5.320 7.682 1.00 0.25 C ATOM 0 H ILE A 63 -5.200 1.918 8.959 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.135 3.039 6.250 1.00 0.19 H new ATOM 0 HB ILE A 63 -5.886 4.606 8.740 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.412 4.143 6.151 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.715 3.275 7.643 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.963 6.552 7.223 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.328 5.856 7.317 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.351 5.536 5.896 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.324 5.089 7.343 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.303 5.389 8.770 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.996 6.271 7.255 1.00 0.25 H new ATOM 895 N VAL A 64 -2.701 3.174 6.816 1.00 0.15 N ATOM 896 CA VAL A 64 -1.287 3.262 7.120 1.00 0.18 C ATOM 897 C VAL A 64 -0.534 4.001 6.036 1.00 0.15 C ATOM 898 O VAL A 64 -0.899 3.953 4.863 1.00 0.13 O ATOM 899 CB VAL A 64 -0.657 1.871 7.323 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.885 1.396 8.745 1.00 0.98 C ATOM 901 CG2 VAL A 64 -1.212 0.866 6.321 1.00 1.00 C ATOM 0 H VAL A 64 -2.912 2.888 5.860 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.206 3.820 8.053 1.00 0.18 H new ATOM 0 HB VAL A 64 0.416 1.952 7.151 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.435 0.412 8.876 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -0.428 2.099 9.441 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -1.955 1.335 8.941 1.00 0.98 H new ATOM 0 HG21 VAL A 64 -0.750 -0.107 6.488 1.00 1.00 H new ATOM 0 HG22 VAL A 64 -2.291 0.782 6.450 1.00 1.00 H new ATOM 0 HG23 VAL A 64 -0.993 1.203 5.308 1.00 1.00 H new ATOM 911 N GLU A 65 0.523 4.675 6.436 1.00 0.18 N ATOM 912 CA GLU A 65 1.288 5.506 5.526 1.00 0.16 C ATOM 913 C GLU A 65 2.609 4.839 5.177 1.00 0.13 C ATOM 914 O GLU A 65 3.349 4.403 6.060 1.00 0.15 O ATOM 915 CB GLU A 65 1.524 6.881 6.154 1.00 0.22 C ATOM 916 CG GLU A 65 2.274 7.856 5.261 1.00 0.33 C ATOM 917 CD GLU A 65 2.498 9.192 5.936 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.006 9.217 7.077 1.00 0.67 O ATOM 919 OE2 GLU A 65 2.183 10.234 5.324 1.00 0.45 O ATOM 0 H GLU A 65 0.876 4.664 7.393 1.00 0.18 H new ATOM 0 HA GLU A 65 0.722 5.635 4.603 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.561 7.317 6.419 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.082 6.753 7.082 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.236 7.425 4.983 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.713 8.006 4.338 1.00 0.33 H new ATOM 926 N MET A 66 2.882 4.750 3.881 1.00 0.12 N ATOM 927 CA MET A 66 4.110 4.134 3.376 1.00 0.14 C ATOM 928 C MET A 66 5.342 4.919 3.808 1.00 0.13 C ATOM 929 O MET A 66 5.788 5.831 3.111 1.00 0.17 O ATOM 930 CB MET A 66 4.063 4.035 1.848 1.00 0.19 C ATOM 931 CG MET A 66 3.126 2.956 1.345 1.00 0.30 C ATOM 932 SD MET A 66 3.738 1.298 1.704 1.00 0.88 S ATOM 933 CE MET A 66 2.331 0.566 2.532 1.00 0.31 C ATOM 0 H MET A 66 2.263 5.100 3.150 1.00 0.12 H new ATOM 0 HA MET A 66 4.180 3.132 3.800 1.00 0.14 H new ATOM 0 HB2 MET A 66 3.752 4.996 1.438 1.00 0.19 H new ATOM 0 HB3 MET A 66 5.067 3.838 1.473 1.00 0.19 H new ATOM 0 HG2 MET A 66 2.146 3.086 1.803 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.992 3.067 0.269 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.541 -0.482 2.748 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.140 1.098 3.464 1.00 0.31 H new ATOM 0 HE3 MET A 66 1.454 0.635 1.889 1.00 0.31 H new ATOM 943 N THR A 67 5.882 4.557 4.961 1.00 0.13 N ATOM 944 CA THR A 67 7.035 5.239 5.516 1.00 0.14 C ATOM 945 C THR A 67 8.164 4.257 5.803 1.00 0.15 C ATOM 946 O THR A 67 8.134 3.117 5.338 1.00 0.16 O ATOM 947 CB THR A 67 6.657 5.959 6.820 1.00 0.19 C ATOM 948 OG1 THR A 67 6.133 5.008 7.756 1.00 0.29 O ATOM 949 CG2 THR A 67 5.628 7.044 6.562 1.00 0.29 C ATOM 0 H THR A 67 5.535 3.787 5.533 1.00 0.13 H new ATOM 0 HA THR A 67 7.373 5.967 4.779 1.00 0.14 H new ATOM 0 HB THR A 67 7.552 6.427 7.230 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.273 4.669 7.431 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.377 7.538 7.501 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.037 7.775 5.865 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.729 6.599 6.135 1.00 0.29 H new ATOM 957 N ASP A 68 9.144 4.695 6.583 1.00 0.18 N ATOM 958 CA ASP A 68 10.274 3.848 6.955 1.00 0.23 C ATOM 959 C ASP A 68 9.810 2.725 7.881 1.00 0.25 C ATOM 960 O ASP A 68 10.401 1.646 7.924 1.00 0.34 O ATOM 961 CB ASP A 68 11.358 4.687 7.641 1.00 0.32 C ATOM 962 CG ASP A 68 12.580 3.870 8.012 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.355 3.503 7.102 1.00 2.13 O ATOM 964 OD2 ASP A 68 12.779 3.593 9.213 1.00 0.96 O ATOM 0 H ASP A 68 9.180 5.637 6.973 1.00 0.18 H new ATOM 0 HA ASP A 68 10.693 3.404 6.052 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.656 5.500 6.979 1.00 0.32 H new ATOM 0 HB3 ASP A 68 10.944 5.144 8.540 1.00 0.32 H new ATOM 969 N GLU A 69 8.720 2.988 8.592 1.00 0.29 N ATOM 970 CA GLU A 69 8.142 2.026 9.522 1.00 0.39 C ATOM 971 C GLU A 69 7.432 0.916 8.762 1.00 0.35 C ATOM 972 O GLU A 69 7.182 -0.171 9.287 1.00 0.49 O ATOM 973 CB GLU A 69 7.150 2.735 10.443 1.00 0.49 C ATOM 974 CG GLU A 69 7.775 3.835 11.281 1.00 0.96 C ATOM 975 CD GLU A 69 6.739 4.726 11.927 1.00 1.71 C ATOM 976 OE1 GLU A 69 6.260 5.666 11.257 1.00 2.51 O ATOM 977 OE2 GLU A 69 6.399 4.499 13.106 1.00 1.93 O ATOM 0 H GLU A 69 8.213 3.872 8.540 1.00 0.29 H new ATOM 0 HA GLU A 69 8.943 1.587 10.117 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.348 3.161 9.840 1.00 0.49 H new ATOM 0 HB3 GLU A 69 6.694 2.000 11.106 1.00 0.49 H new ATOM 0 HG2 GLU A 69 8.399 3.388 12.055 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.429 4.439 10.653 1.00 0.96 H new ATOM 984 N ILE A 70 7.103 1.218 7.524 1.00 0.21 N ATOM 985 CA ILE A 70 6.416 0.295 6.652 1.00 0.18 C ATOM 986 C ILE A 70 7.395 -0.405 5.721 1.00 0.18 C ATOM 987 O ILE A 70 7.471 -1.630 5.676 1.00 0.24 O ATOM 988 CB ILE A 70 5.368 1.058 5.827 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.138 1.363 6.680 1.00 0.18 C ATOM 990 CG2 ILE A 70 4.992 0.281 4.593 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.080 0.277 6.664 1.00 0.23 C ATOM 0 H ILE A 70 7.308 2.119 7.093 1.00 0.21 H new ATOM 0 HA ILE A 70 5.926 -0.463 7.263 1.00 0.18 H new ATOM 0 HB ILE A 70 5.802 2.005 5.506 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.456 1.528 7.709 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.691 2.294 6.332 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.249 0.839 4.024 1.00 0.25 H new ATOM 0 HG22 ILE A 70 5.878 0.124 3.978 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.577 -0.684 4.883 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.243 0.575 7.295 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.729 0.126 5.643 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.506 -0.652 7.042 1.00 0.23 H new ATOM 1003 N TYR A 71 8.151 0.398 5.001 1.00 0.16 N ATOM 1004 CA TYR A 71 9.071 -0.093 3.999 1.00 0.17 C ATOM 1005 C TYR A 71 10.462 -0.225 4.594 1.00 0.27 C ATOM 1006 O TYR A 71 11.282 0.690 4.518 1.00 0.31 O ATOM 1007 CB TYR A 71 9.076 0.847 2.789 1.00 0.15 C ATOM 1008 CG TYR A 71 9.970 0.407 1.650 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.574 -0.843 1.630 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.205 1.257 0.591 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.393 -1.220 0.592 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.019 0.886 -0.456 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.611 -0.351 -0.452 1.00 0.15 C ATOM 1014 OH TYR A 71 12.436 -0.715 -1.489 1.00 0.21 O ATOM 0 H TYR A 71 8.144 1.414 5.096 1.00 0.16 H new ATOM 0 HA TYR A 71 8.749 -1.079 3.663 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.056 0.943 2.416 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.390 1.838 3.117 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.397 -1.531 2.444 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.742 2.233 0.582 1.00 0.13 H new ATOM 0 HE1 TYR A 71 11.862 -2.193 0.596 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.190 1.566 -1.277 1.00 0.14 H new ATOM 0 HH TYR A 71 13.088 -0.002 -1.654 1.00 0.21 H new