USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 33 HIS HD1 : A 33 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0697 (180deg=0) USER MOD Single : A 2 SER OG : rot 7:sc= 0.376 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0975 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 26:sc= 0.118 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0.0072) USER MOD Single : A 13 GLN : amide:sc= -0.342 X(o=-0.34,f=0) USER MOD Single : A 15 SER OG : rot 88:sc= 0.189 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -175:sc= -8.63! (180deg=-8.91!) USER MOD Single : A 24 ASN : amide:sc= -0.618 X(o=-0.62,f=-0.85) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 TYR OH : rot 108:sc= 0.0677 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -162:sc= 1.04 (180deg=0.83) USER MOD Single : A 48 TYR OH : rot 62:sc= 0.952 USER MOD Single : A 51 GLN : amide:sc= -3.05! C(o=-3.1!,f=-13!) USER MOD Single : A 53 THR OG1 : rot 83:sc= 0.122 USER MOD Single : A 56 MET CE :methyl -107:sc= -0.0128 (180deg=-2.23!) USER MOD Single : A 57 LYS NZ :NH3+ -149:sc= -0.0577 (180deg=-0.124) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 41:sc= 0.842 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.028 15.437 13.951 1.00 0.00 N ATOM 2 CA GLY A 1 -0.827 16.038 13.400 1.00 0.00 C ATOM 3 C GLY A 1 0.133 15.007 12.842 1.00 0.00 C ATOM 4 O GLY A 1 -0.235 13.850 12.641 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.865 15.859 13.501 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.018 14.413 13.771 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.063 15.608 14.976 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.103 16.737 12.611 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.324 16.616 14.176 1.00 0.00 H new ATOM 8 N SER A 2 1.369 15.427 12.587 1.00 0.00 N ATOM 9 CA SER A 2 2.383 14.533 12.043 1.00 0.00 C ATOM 10 C SER A 2 3.780 14.970 12.474 1.00 0.00 C ATOM 11 O SER A 2 3.992 16.120 12.857 1.00 0.00 O ATOM 12 CB SER A 2 2.296 14.498 10.516 1.00 0.00 C ATOM 13 OG SER A 2 1.137 13.805 10.087 1.00 0.00 O ATOM 0 H SER A 2 1.691 16.381 12.749 1.00 0.00 H new ATOM 0 HA SER A 2 2.197 13.532 12.434 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.280 15.516 10.126 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.184 14.015 10.109 1.00 0.00 H new ATOM 0 HG SER A 2 0.582 13.583 10.864 1.00 0.00 H new ATOM 19 N SER A 3 4.730 14.042 12.408 1.00 0.00 N ATOM 20 CA SER A 3 6.107 14.329 12.795 1.00 0.00 C ATOM 21 C SER A 3 6.697 15.434 11.924 1.00 0.00 C ATOM 22 O SER A 3 7.346 16.352 12.422 1.00 0.00 O ATOM 23 CB SER A 3 6.963 13.066 12.686 1.00 0.00 C ATOM 24 OG SER A 3 7.104 12.661 11.335 1.00 0.00 O ATOM 0 H SER A 3 4.572 13.086 12.090 1.00 0.00 H new ATOM 0 HA SER A 3 6.104 14.669 13.831 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.946 13.251 13.118 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.507 12.263 13.264 1.00 0.00 H new ATOM 0 HG SER A 3 7.657 11.853 11.292 1.00 0.00 H new ATOM 30 N GLY A 4 6.464 15.338 10.618 1.00 0.00 N ATOM 31 CA GLY A 4 6.979 16.334 9.698 1.00 0.00 C ATOM 32 C GLY A 4 8.364 15.991 9.186 1.00 0.00 C ATOM 33 O GLY A 4 9.341 16.660 9.523 1.00 0.00 O ATOM 0 H GLY A 4 5.928 14.588 10.182 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.297 16.431 8.853 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.009 17.303 10.196 1.00 0.00 H new ATOM 37 N SER A 5 8.450 14.944 8.372 1.00 0.00 N ATOM 38 CA SER A 5 9.727 14.509 7.818 1.00 0.00 C ATOM 39 C SER A 5 9.514 13.639 6.583 1.00 0.00 C ATOM 40 O SER A 5 8.573 12.848 6.521 1.00 0.00 O ATOM 41 CB SER A 5 10.526 13.737 8.868 1.00 0.00 C ATOM 42 OG SER A 5 11.825 13.425 8.394 1.00 0.00 O ATOM 0 H SER A 5 7.651 14.381 8.081 1.00 0.00 H new ATOM 0 HA SER A 5 10.289 15.396 7.524 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.601 14.329 9.780 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.000 12.818 9.127 1.00 0.00 H new ATOM 0 HG SER A 5 12.316 12.933 9.085 1.00 0.00 H new ATOM 48 N SER A 6 10.397 13.791 5.600 1.00 0.00 N ATOM 49 CA SER A 6 10.306 13.022 4.365 1.00 0.00 C ATOM 50 C SER A 6 9.972 11.562 4.656 1.00 0.00 C ATOM 51 O SER A 6 10.624 10.916 5.474 1.00 0.00 O ATOM 52 CB SER A 6 11.619 13.111 3.586 1.00 0.00 C ATOM 53 OG SER A 6 12.719 12.729 4.394 1.00 0.00 O ATOM 0 H SER A 6 11.183 14.440 5.636 1.00 0.00 H new ATOM 0 HA SER A 6 9.504 13.446 3.761 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.568 12.468 2.708 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.764 14.130 3.227 1.00 0.00 H new ATOM 0 HG SER A 6 12.412 12.121 5.099 1.00 0.00 H new ATOM 59 N GLY A 7 8.948 11.049 3.979 1.00 0.00 N ATOM 60 CA GLY A 7 8.544 9.670 4.179 1.00 0.00 C ATOM 61 C GLY A 7 7.492 9.224 3.183 1.00 0.00 C ATOM 62 O GLY A 7 6.343 9.662 3.245 1.00 0.00 O ATOM 0 H GLY A 7 8.392 11.564 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.417 9.023 4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.156 9.551 5.191 1.00 0.00 H new ATOM 66 N TYR A 8 7.885 8.353 2.260 1.00 0.00 N ATOM 67 CA TYR A 8 6.968 7.851 1.244 1.00 0.00 C ATOM 68 C TYR A 8 6.522 6.428 1.567 1.00 0.00 C ATOM 69 O TYR A 8 5.355 6.186 1.878 1.00 0.00 O ATOM 70 CB TYR A 8 7.631 7.888 -0.134 1.00 0.00 C ATOM 71 CG TYR A 8 7.504 9.224 -0.831 1.00 0.00 C ATOM 72 CD1 TYR A 8 6.418 9.501 -1.652 1.00 0.00 C ATOM 73 CD2 TYR A 8 8.469 10.210 -0.668 1.00 0.00 C ATOM 74 CE1 TYR A 8 6.298 10.719 -2.292 1.00 0.00 C ATOM 75 CE2 TYR A 8 8.357 11.432 -1.302 1.00 0.00 C ATOM 76 CZ TYR A 8 7.270 11.682 -2.113 1.00 0.00 C ATOM 77 OH TYR A 8 7.153 12.898 -2.747 1.00 0.00 O ATOM 0 H TYR A 8 8.832 7.980 2.195 1.00 0.00 H new ATOM 0 HA TYR A 8 6.089 8.495 1.235 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.688 7.643 -0.026 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.187 7.116 -0.762 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.654 8.751 -1.792 1.00 0.00 H new ATOM 0 HD2 TYR A 8 9.322 10.018 -0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.448 10.917 -2.929 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.116 12.187 -1.163 1.00 0.00 H new ATOM 0 HH TYR A 8 7.919 13.463 -2.515 1.00 0.00 H new ATOM 87 N CYS A 9 7.460 5.490 1.492 1.00 0.00 N ATOM 88 CA CYS A 9 7.166 4.090 1.776 1.00 0.00 C ATOM 89 C CYS A 9 6.396 3.951 3.087 1.00 0.00 C ATOM 90 O CYS A 9 6.375 4.870 3.906 1.00 0.00 O ATOM 91 CB CYS A 9 8.462 3.280 1.845 1.00 0.00 C ATOM 92 SG CYS A 9 8.212 1.506 2.178 1.00 0.00 S ATOM 0 H CYS A 9 8.430 5.674 1.237 1.00 0.00 H new ATOM 0 HA CYS A 9 6.545 3.703 0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.997 3.390 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 9 9.099 3.699 2.624 1.00 0.00 H new ATOM 97 N ILE A 10 5.765 2.797 3.276 1.00 0.00 N ATOM 98 CA ILE A 10 4.995 2.538 4.486 1.00 0.00 C ATOM 99 C ILE A 10 5.835 2.785 5.735 1.00 0.00 C ATOM 100 O ILE A 10 5.306 3.120 6.796 1.00 0.00 O ATOM 101 CB ILE A 10 4.464 1.093 4.516 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.548 0.118 4.053 1.00 0.00 C ATOM 103 CG2 ILE A 10 3.223 0.966 3.645 1.00 0.00 C ATOM 104 CD1 ILE A 10 5.252 -1.325 4.399 1.00 0.00 C ATOM 0 H ILE A 10 5.772 2.027 2.607 1.00 0.00 H new ATOM 0 HA ILE A 10 4.150 3.227 4.477 1.00 0.00 H new ATOM 0 HB ILE A 10 4.191 0.844 5.541 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.668 0.207 2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.498 0.403 4.504 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.860 -0.061 3.677 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.448 1.637 4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.471 1.232 2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.063 -1.959 4.040 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.161 -1.429 5.480 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.318 -1.628 3.926 1.00 0.00 H new ATOM 116 N CYS A 11 7.146 2.619 5.602 1.00 0.00 N ATOM 117 CA CYS A 11 8.061 2.825 6.719 1.00 0.00 C ATOM 118 C CYS A 11 8.342 4.311 6.924 1.00 0.00 C ATOM 119 O CYS A 11 9.222 4.685 7.698 1.00 0.00 O ATOM 120 CB CYS A 11 9.372 2.075 6.477 1.00 0.00 C ATOM 121 SG CYS A 11 10.270 2.610 4.985 1.00 0.00 S ATOM 0 H CYS A 11 7.600 2.342 4.731 1.00 0.00 H new ATOM 0 HA CYS A 11 7.589 2.434 7.620 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.019 2.207 7.344 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.159 1.009 6.397 1.00 0.00 H new ATOM 126 N ASN A 12 7.588 5.153 6.225 1.00 0.00 N ATOM 127 CA ASN A 12 7.756 6.598 6.330 1.00 0.00 C ATOM 128 C ASN A 12 9.221 6.988 6.158 1.00 0.00 C ATOM 129 O ASN A 12 9.777 7.723 6.975 1.00 0.00 O ATOM 130 CB ASN A 12 7.239 7.095 7.680 1.00 0.00 C ATOM 131 CG ASN A 12 5.724 7.121 7.745 1.00 0.00 C ATOM 132 OD1 ASN A 12 5.079 6.078 7.854 1.00 0.00 O ATOM 133 ND2 ASN A 12 5.149 8.316 7.678 1.00 0.00 N ATOM 0 H ASN A 12 6.855 4.860 5.580 1.00 0.00 H new ATOM 0 HA ASN A 12 7.178 7.066 5.533 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.623 6.452 8.472 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.625 8.097 7.867 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.133 8.396 7.717 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.723 9.154 7.588 1.00 0.00 H new ATOM 140 N GLN A 13 9.840 6.492 5.091 1.00 0.00 N ATOM 141 CA GLN A 13 11.240 6.790 4.814 1.00 0.00 C ATOM 142 C GLN A 13 11.407 7.360 3.409 1.00 0.00 C ATOM 143 O GLN A 13 10.541 7.188 2.551 1.00 0.00 O ATOM 144 CB GLN A 13 12.092 5.529 4.970 1.00 0.00 C ATOM 145 CG GLN A 13 12.154 5.010 6.398 1.00 0.00 C ATOM 146 CD GLN A 13 13.308 5.602 7.183 1.00 0.00 C ATOM 147 OE1 GLN A 13 14.308 4.931 7.439 1.00 0.00 O ATOM 148 NE2 GLN A 13 13.174 6.865 7.572 1.00 0.00 N ATOM 0 H GLN A 13 9.394 5.883 4.405 1.00 0.00 H new ATOM 0 HA GLN A 13 11.576 7.538 5.532 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.691 4.747 4.325 1.00 0.00 H new ATOM 0 HB3 GLN A 13 13.104 5.739 4.624 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.218 5.241 6.906 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.249 3.924 6.382 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.328 7.384 7.338 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.917 7.316 8.105 1.00 0.00 H new ATOM 157 N VAL A 14 12.526 8.040 3.180 1.00 0.00 N ATOM 158 CA VAL A 14 12.807 8.634 1.879 1.00 0.00 C ATOM 159 C VAL A 14 12.756 7.586 0.773 1.00 0.00 C ATOM 160 O VAL A 14 12.904 6.391 1.029 1.00 0.00 O ATOM 161 CB VAL A 14 14.187 9.318 1.861 1.00 0.00 C ATOM 162 CG1 VAL A 14 14.163 10.593 2.690 1.00 0.00 C ATOM 163 CG2 VAL A 14 15.260 8.364 2.366 1.00 0.00 C ATOM 0 H VAL A 14 13.253 8.193 3.879 1.00 0.00 H new ATOM 0 HA VAL A 14 12.036 9.383 1.700 1.00 0.00 H new ATOM 0 HB VAL A 14 14.426 9.587 0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 14 15.147 11.062 2.665 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.423 11.280 2.279 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.902 10.352 3.720 1.00 0.00 H new ATOM 0 HG21 VAL A 14 16.229 8.863 2.347 1.00 0.00 H new ATOM 0 HG22 VAL A 14 15.027 8.062 3.387 1.00 0.00 H new ATOM 0 HG23 VAL A 14 15.293 7.482 1.726 1.00 0.00 H new ATOM 173 N SER A 15 12.546 8.042 -0.457 1.00 0.00 N ATOM 174 CA SER A 15 12.473 7.144 -1.603 1.00 0.00 C ATOM 175 C SER A 15 13.866 6.836 -2.143 1.00 0.00 C ATOM 176 O SER A 15 14.419 7.599 -2.936 1.00 0.00 O ATOM 177 CB SER A 15 11.610 7.760 -2.707 1.00 0.00 C ATOM 178 OG SER A 15 10.251 7.833 -2.311 1.00 0.00 O ATOM 0 H SER A 15 12.423 9.028 -0.686 1.00 0.00 H new ATOM 0 HA SER A 15 12.017 6.211 -1.273 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.977 8.758 -2.945 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.696 7.164 -3.615 1.00 0.00 H new ATOM 0 HG SER A 15 10.094 8.675 -1.834 1.00 0.00 H new ATOM 184 N TYR A 16 14.428 5.714 -1.708 1.00 0.00 N ATOM 185 CA TYR A 16 15.758 5.306 -2.144 1.00 0.00 C ATOM 186 C TYR A 16 15.749 3.864 -2.642 1.00 0.00 C ATOM 187 O TYR A 16 14.726 3.183 -2.589 1.00 0.00 O ATOM 188 CB TYR A 16 16.762 5.456 -1.000 1.00 0.00 C ATOM 189 CG TYR A 16 16.571 4.446 0.109 1.00 0.00 C ATOM 190 CD1 TYR A 16 15.605 4.635 1.089 1.00 0.00 C ATOM 191 CD2 TYR A 16 17.356 3.302 0.176 1.00 0.00 C ATOM 192 CE1 TYR A 16 15.428 3.716 2.105 1.00 0.00 C ATOM 193 CE2 TYR A 16 17.185 2.376 1.187 1.00 0.00 C ATOM 194 CZ TYR A 16 16.220 2.588 2.149 1.00 0.00 C ATOM 195 OH TYR A 16 16.046 1.668 3.158 1.00 0.00 O ATOM 0 H TYR A 16 13.983 5.071 -1.054 1.00 0.00 H new ATOM 0 HA TYR A 16 16.057 5.954 -2.968 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.772 5.359 -1.399 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.679 6.460 -0.584 1.00 0.00 H new ATOM 0 HD1 TYR A 16 14.981 5.516 1.056 1.00 0.00 H new ATOM 0 HD2 TYR A 16 18.113 3.133 -0.575 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.674 3.880 2.860 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.803 1.491 1.224 1.00 0.00 H new ATOM 0 HH TYR A 16 16.682 0.932 3.043 1.00 0.00 H new ATOM 205 N GLY A 17 16.899 3.405 -3.127 1.00 0.00 N ATOM 206 CA GLY A 17 17.004 2.047 -3.628 1.00 0.00 C ATOM 207 C GLY A 17 15.894 1.700 -4.600 1.00 0.00 C ATOM 208 O GLY A 17 15.087 2.557 -4.962 1.00 0.00 O ATOM 0 H GLY A 17 17.760 3.950 -3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.968 1.918 -4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.979 1.351 -2.790 1.00 0.00 H new ATOM 212 N GLU A 18 15.854 0.442 -5.026 1.00 0.00 N ATOM 213 CA GLU A 18 14.836 -0.014 -5.965 1.00 0.00 C ATOM 214 C GLU A 18 13.440 0.124 -5.364 1.00 0.00 C ATOM 215 O GLU A 18 13.101 -0.554 -4.394 1.00 0.00 O ATOM 216 CB GLU A 18 15.091 -1.470 -6.362 1.00 0.00 C ATOM 217 CG GLU A 18 15.982 -1.621 -7.583 1.00 0.00 C ATOM 218 CD GLU A 18 15.197 -1.638 -8.880 1.00 0.00 C ATOM 219 OE1 GLU A 18 14.298 -2.494 -9.019 1.00 0.00 O ATOM 220 OE2 GLU A 18 15.482 -0.795 -9.756 1.00 0.00 O ATOM 0 H GLU A 18 16.514 -0.279 -4.736 1.00 0.00 H new ATOM 0 HA GLU A 18 14.893 0.613 -6.855 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.549 -1.992 -5.522 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.136 -1.957 -6.557 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.700 -0.801 -7.608 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.555 -2.544 -7.498 1.00 0.00 H new ATOM 227 N MET A 19 12.636 1.007 -5.947 1.00 0.00 N ATOM 228 CA MET A 19 11.277 1.233 -5.469 1.00 0.00 C ATOM 229 C MET A 19 10.256 0.872 -6.543 1.00 0.00 C ATOM 230 O MET A 19 10.479 1.108 -7.731 1.00 0.00 O ATOM 231 CB MET A 19 11.098 2.694 -5.050 1.00 0.00 C ATOM 232 CG MET A 19 11.869 3.064 -3.793 1.00 0.00 C ATOM 233 SD MET A 19 11.076 4.384 -2.855 1.00 0.00 S ATOM 234 CE MET A 19 9.590 3.556 -2.295 1.00 0.00 C ATOM 0 H MET A 19 12.902 1.577 -6.750 1.00 0.00 H new ATOM 0 HA MET A 19 11.111 0.591 -4.604 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.420 3.340 -5.867 1.00 0.00 H new ATOM 0 HB3 MET A 19 10.038 2.890 -4.887 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.968 2.182 -3.160 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.877 3.374 -4.068 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.950 4.269 -1.775 1.00 0.00 H new ATOM 0 HE2 MET A 19 9.056 3.148 -3.153 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.858 2.747 -1.616 1.00 0.00 H new ATOM 244 N VAL A 20 9.135 0.298 -6.118 1.00 0.00 N ATOM 245 CA VAL A 20 8.079 -0.096 -7.044 1.00 0.00 C ATOM 246 C VAL A 20 6.867 0.821 -6.917 1.00 0.00 C ATOM 247 O VAL A 20 6.105 0.730 -5.955 1.00 0.00 O ATOM 248 CB VAL A 20 7.635 -1.551 -6.804 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.073 -1.713 -5.400 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.614 -1.976 -7.848 1.00 0.00 C ATOM 0 H VAL A 20 8.934 0.095 -5.139 1.00 0.00 H new ATOM 0 HA VAL A 20 8.492 -0.012 -8.049 1.00 0.00 H new ATOM 0 HB VAL A 20 8.507 -2.198 -6.898 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.765 -2.747 -5.249 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.839 -1.452 -4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.213 -1.056 -5.274 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.312 -3.007 -7.663 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.741 -1.326 -7.789 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.056 -1.901 -8.841 1.00 0.00 H new ATOM 260 N GLY A 21 6.695 1.704 -7.896 1.00 0.00 N ATOM 261 CA GLY A 21 5.573 2.625 -7.875 1.00 0.00 C ATOM 262 C GLY A 21 4.241 1.920 -8.042 1.00 0.00 C ATOM 263 O GLY A 21 4.058 1.136 -8.974 1.00 0.00 O ATOM 0 H GLY A 21 7.312 1.798 -8.703 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.575 3.173 -6.933 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.694 3.359 -8.672 1.00 0.00 H new ATOM 267 N CYS A 22 3.309 2.198 -7.137 1.00 0.00 N ATOM 268 CA CYS A 22 1.988 1.584 -7.186 1.00 0.00 C ATOM 269 C CYS A 22 1.298 1.882 -8.514 1.00 0.00 C ATOM 270 O CYS A 22 1.156 3.041 -8.905 1.00 0.00 O ATOM 271 CB CYS A 22 1.126 2.087 -6.027 1.00 0.00 C ATOM 272 SG CYS A 22 -0.476 1.234 -5.867 1.00 0.00 S ATOM 0 H CYS A 22 3.444 2.845 -6.360 1.00 0.00 H new ATOM 0 HA CYS A 22 2.113 0.505 -7.096 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.682 1.970 -5.097 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.946 3.154 -6.159 1.00 0.00 H new ATOM 277 N ASP A 23 0.873 0.829 -9.203 1.00 0.00 N ATOM 278 CA ASP A 23 0.197 0.977 -10.486 1.00 0.00 C ATOM 279 C ASP A 23 -0.898 2.036 -10.405 1.00 0.00 C ATOM 280 O ASP A 23 -1.178 2.730 -11.381 1.00 0.00 O ATOM 281 CB ASP A 23 -0.400 -0.360 -10.930 1.00 0.00 C ATOM 282 CG ASP A 23 -0.671 -0.407 -12.420 1.00 0.00 C ATOM 283 OD1 ASP A 23 0.223 -0.015 -13.198 1.00 0.00 O ATOM 284 OD2 ASP A 23 -1.778 -0.835 -12.810 1.00 0.00 O ATOM 0 H ASP A 23 0.985 -0.137 -8.894 1.00 0.00 H new ATOM 0 HA ASP A 23 0.934 1.299 -11.222 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.283 -1.166 -10.662 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.330 -0.537 -10.389 1.00 0.00 H new ATOM 289 N ASN A 24 -1.515 2.152 -9.234 1.00 0.00 N ATOM 290 CA ASN A 24 -2.582 3.126 -9.025 1.00 0.00 C ATOM 291 C ASN A 24 -2.007 4.501 -8.699 1.00 0.00 C ATOM 292 O ASN A 24 -1.546 4.742 -7.584 1.00 0.00 O ATOM 293 CB ASN A 24 -3.506 2.666 -7.896 1.00 0.00 C ATOM 294 CG ASN A 24 -4.815 3.432 -7.872 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.378 3.753 -8.919 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.305 3.728 -6.674 1.00 0.00 N ATOM 0 H ASN A 24 -1.295 1.585 -8.415 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.157 3.202 -9.948 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.713 1.602 -8.010 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.997 2.791 -6.940 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.183 4.242 -6.595 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.804 3.442 -5.833 1.00 0.00 H new ATOM 303 N GLN A 25 -2.039 5.397 -9.680 1.00 0.00 N ATOM 304 CA GLN A 25 -1.521 6.748 -9.496 1.00 0.00 C ATOM 305 C GLN A 25 -2.215 7.443 -8.330 1.00 0.00 C ATOM 306 O GLN A 25 -1.624 8.290 -7.659 1.00 0.00 O ATOM 307 CB GLN A 25 -1.706 7.565 -10.776 1.00 0.00 C ATOM 308 CG GLN A 25 -0.701 7.226 -11.865 1.00 0.00 C ATOM 309 CD GLN A 25 -0.655 8.271 -12.962 1.00 0.00 C ATOM 310 OE1 GLN A 25 0.332 8.993 -13.106 1.00 0.00 O ATOM 311 NE2 GLN A 25 -1.725 8.358 -13.744 1.00 0.00 N ATOM 0 H GLN A 25 -2.417 5.213 -10.609 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.457 6.675 -9.270 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.713 7.401 -11.159 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.625 8.625 -10.535 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.290 7.126 -11.422 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.954 6.259 -12.300 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.521 7.740 -13.589 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.750 9.043 -14.499 1.00 0.00 H new ATOM 320 N ASP A 26 -3.470 7.080 -8.093 1.00 0.00 N ATOM 321 CA ASP A 26 -4.245 7.669 -7.007 1.00 0.00 C ATOM 322 C ASP A 26 -3.585 7.395 -5.659 1.00 0.00 C ATOM 323 O ASP A 26 -3.804 8.122 -4.689 1.00 0.00 O ATOM 324 CB ASP A 26 -5.671 7.117 -7.012 1.00 0.00 C ATOM 325 CG ASP A 26 -6.603 7.930 -7.888 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.290 8.107 -9.084 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.647 8.389 -7.378 1.00 0.00 O ATOM 0 H ASP A 26 -3.973 6.380 -8.638 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.281 8.747 -7.162 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.657 6.085 -7.362 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.056 7.103 -5.992 1.00 0.00 H new ATOM 332 N CYS A 27 -2.778 6.341 -5.604 1.00 0.00 N ATOM 333 CA CYS A 27 -2.087 5.969 -4.375 1.00 0.00 C ATOM 334 C CYS A 27 -1.384 7.176 -3.760 1.00 0.00 C ATOM 335 O CYS A 27 -0.709 7.947 -4.441 1.00 0.00 O ATOM 336 CB CYS A 27 -1.070 4.860 -4.653 1.00 0.00 C ATOM 337 SG CYS A 27 -0.648 3.856 -3.193 1.00 0.00 S ATOM 0 H CYS A 27 -2.586 5.729 -6.397 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.830 5.603 -3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.466 4.205 -5.429 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.158 5.308 -5.048 1.00 0.00 H new ATOM 342 N PRO A 28 -1.547 7.344 -2.439 1.00 0.00 N ATOM 343 CA PRO A 28 -0.936 8.454 -1.702 1.00 0.00 C ATOM 344 C PRO A 28 0.579 8.316 -1.597 1.00 0.00 C ATOM 345 O PRO A 28 1.283 9.290 -1.327 1.00 0.00 O ATOM 346 CB PRO A 28 -1.579 8.356 -0.316 1.00 0.00 C ATOM 347 CG PRO A 28 -1.970 6.925 -0.181 1.00 0.00 C ATOM 348 CD PRO A 28 -2.339 6.464 -1.564 1.00 0.00 C ATOM 0 HA PRO A 28 -1.101 9.411 -2.197 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.880 8.651 0.467 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.445 9.013 -0.234 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.149 6.332 0.222 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -2.810 6.813 0.505 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.089 5.414 -1.718 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.408 6.568 -1.751 1.00 0.00 H new ATOM 356 N ILE A 29 1.075 7.102 -1.812 1.00 0.00 N ATOM 357 CA ILE A 29 2.507 6.839 -1.743 1.00 0.00 C ATOM 358 C ILE A 29 3.080 6.553 -3.127 1.00 0.00 C ATOM 359 O ILE A 29 4.069 7.159 -3.537 1.00 0.00 O ATOM 360 CB ILE A 29 2.816 5.649 -0.816 1.00 0.00 C ATOM 361 CG1 ILE A 29 2.091 5.815 0.522 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.317 5.523 -0.599 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.363 4.694 1.499 1.00 0.00 C ATOM 0 H ILE A 29 0.506 6.285 -2.035 1.00 0.00 H new ATOM 0 HA ILE A 29 2.974 7.736 -1.337 1.00 0.00 H new ATOM 0 HB ILE A 29 2.459 4.735 -1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.391 6.761 0.974 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.018 5.875 0.340 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.520 4.678 0.058 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.811 5.364 -1.557 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.697 6.437 -0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.817 4.878 2.424 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.037 3.748 1.067 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.431 4.647 1.711 1.00 0.00 H new ATOM 375 N GLU A 30 2.450 5.626 -3.843 1.00 0.00 N ATOM 376 CA GLU A 30 2.898 5.260 -5.181 1.00 0.00 C ATOM 377 C GLU A 30 4.401 5.001 -5.200 1.00 0.00 C ATOM 378 O GLU A 30 5.058 5.168 -6.228 1.00 0.00 O ATOM 379 CB GLU A 30 2.547 6.366 -6.180 1.00 0.00 C ATOM 380 CG GLU A 30 2.600 5.915 -7.630 1.00 0.00 C ATOM 381 CD GLU A 30 2.930 7.048 -8.582 1.00 0.00 C ATOM 382 OE1 GLU A 30 2.205 8.065 -8.569 1.00 0.00 O ATOM 383 OE2 GLU A 30 3.915 6.918 -9.339 1.00 0.00 O ATOM 0 H GLU A 30 1.629 5.116 -3.519 1.00 0.00 H new ATOM 0 HA GLU A 30 2.385 4.342 -5.470 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.546 6.738 -5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.235 7.200 -6.042 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.347 5.128 -7.735 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.639 5.481 -7.907 1.00 0.00 H new ATOM 390 N TRP A 31 4.939 4.592 -4.057 1.00 0.00 N ATOM 391 CA TRP A 31 6.365 4.309 -3.941 1.00 0.00 C ATOM 392 C TRP A 31 6.661 3.505 -2.680 1.00 0.00 C ATOM 393 O TRP A 31 6.585 4.027 -1.567 1.00 0.00 O ATOM 394 CB TRP A 31 7.165 5.613 -3.928 1.00 0.00 C ATOM 395 CG TRP A 31 7.147 6.335 -5.242 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.358 7.396 -5.583 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.952 6.045 -6.389 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.625 7.784 -6.873 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.599 6.972 -7.390 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.938 5.095 -6.669 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.198 6.974 -8.647 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.531 5.098 -7.917 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.160 6.032 -8.893 1.00 0.00 C ATOM 0 H TRP A 31 4.409 4.449 -3.197 1.00 0.00 H new ATOM 0 HA TRP A 31 6.663 3.716 -4.805 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.764 6.269 -3.156 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.198 5.395 -3.656 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.631 7.861 -4.934 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.171 8.553 -7.366 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.231 4.371 -5.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.914 7.693 -9.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.294 4.368 -8.144 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.643 6.008 -9.859 1.00 0.00 H new ATOM 414 N PHE A 32 6.997 2.232 -2.861 1.00 0.00 N ATOM 415 CA PHE A 32 7.303 1.355 -1.736 1.00 0.00 C ATOM 416 C PHE A 32 8.608 0.601 -1.974 1.00 0.00 C ATOM 417 O PHE A 32 8.997 0.355 -3.116 1.00 0.00 O ATOM 418 CB PHE A 32 6.160 0.362 -1.511 1.00 0.00 C ATOM 419 CG PHE A 32 4.817 1.018 -1.361 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.224 1.665 -2.433 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.149 0.988 -0.147 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.988 2.268 -2.298 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.913 1.589 -0.007 1.00 0.00 C ATOM 424 CZ PHE A 32 2.332 2.232 -1.083 1.00 0.00 C ATOM 0 H PHE A 32 7.064 1.785 -3.775 1.00 0.00 H new ATOM 0 HA PHE A 32 7.418 1.973 -0.846 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.124 -0.334 -2.349 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.370 -0.226 -0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.733 1.698 -3.385 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.600 0.489 0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.535 2.767 -3.142 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.401 1.556 0.943 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.367 2.705 -0.974 1.00 0.00 H new ATOM 434 N HIS A 33 9.280 0.236 -0.887 1.00 0.00 N ATOM 435 CA HIS A 33 10.542 -0.490 -0.976 1.00 0.00 C ATOM 436 C HIS A 33 10.299 -1.965 -1.284 1.00 0.00 C ATOM 437 O HIS A 33 9.250 -2.515 -0.947 1.00 0.00 O ATOM 438 CB HIS A 33 11.328 -0.352 0.328 1.00 0.00 C ATOM 439 CG HIS A 33 11.638 1.067 0.692 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.720 1.509 1.996 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.890 2.146 -0.085 1.00 0.00 C ATOM 442 CE1 HIS A 33 12.007 2.798 2.005 1.00 0.00 C ATOM 443 NE2 HIS A 33 12.115 3.209 0.754 1.00 0.00 N ATOM 0 H HIS A 33 8.972 0.431 0.066 1.00 0.00 H new ATOM 0 HA HIS A 33 11.125 -0.058 -1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.758 -0.810 1.137 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.261 -0.908 0.241 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.910 2.167 -1.165 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.132 3.412 2.885 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.331 4.161 0.459 1.00 0.00 H new ATOM 451 N TYR A 34 11.274 -2.598 -1.925 1.00 0.00 N ATOM 452 CA TYR A 34 11.165 -4.008 -2.281 1.00 0.00 C ATOM 453 C TYR A 34 11.230 -4.890 -1.038 1.00 0.00 C ATOM 454 O TYR A 34 10.600 -5.945 -0.978 1.00 0.00 O ATOM 455 CB TYR A 34 12.278 -4.398 -3.255 1.00 0.00 C ATOM 456 CG TYR A 34 11.993 -4.009 -4.688 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.363 -2.808 -4.991 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.354 -4.842 -5.740 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.099 -2.449 -6.298 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.095 -4.491 -7.051 1.00 0.00 C ATOM 461 CZ TYR A 34 11.467 -3.294 -7.325 1.00 0.00 C ATOM 462 OH TYR A 34 11.208 -2.939 -8.629 1.00 0.00 O ATOM 0 H TYR A 34 12.149 -2.158 -2.209 1.00 0.00 H new ATOM 0 HA TYR A 34 10.200 -4.161 -2.763 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.208 -3.927 -2.938 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.433 -5.476 -3.204 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.075 -2.143 -4.190 1.00 0.00 H new ATOM 0 HD2 TYR A 34 12.846 -5.780 -5.529 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.607 -1.512 -6.515 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.383 -5.150 -7.857 1.00 0.00 H new ATOM 0 HH TYR A 34 12.047 -2.700 -9.076 1.00 0.00 H new ATOM 472 N GLY A 35 11.998 -4.449 -0.046 1.00 0.00 N ATOM 473 CA GLY A 35 12.132 -5.209 1.183 1.00 0.00 C ATOM 474 C GLY A 35 10.951 -5.017 2.114 1.00 0.00 C ATOM 475 O GLY A 35 10.604 -5.915 2.882 1.00 0.00 O ATOM 0 H GLY A 35 12.530 -3.579 -0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.233 -6.267 0.943 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.047 -4.909 1.694 1.00 0.00 H new ATOM 479 N CYS A 36 10.333 -3.842 2.050 1.00 0.00 N ATOM 480 CA CYS A 36 9.187 -3.533 2.895 1.00 0.00 C ATOM 481 C CYS A 36 7.934 -4.246 2.395 1.00 0.00 C ATOM 482 O CYS A 36 7.074 -4.640 3.182 1.00 0.00 O ATOM 483 CB CYS A 36 8.947 -2.023 2.933 1.00 0.00 C ATOM 484 SG CYS A 36 10.085 -1.116 4.028 1.00 0.00 S ATOM 0 H CYS A 36 10.608 -3.088 1.421 1.00 0.00 H new ATOM 0 HA CYS A 36 9.406 -3.885 3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.039 -1.626 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.923 -1.837 3.257 1.00 0.00 H new ATOM 489 N VAL A 37 7.838 -4.409 1.079 1.00 0.00 N ATOM 490 CA VAL A 37 6.692 -5.075 0.472 1.00 0.00 C ATOM 491 C VAL A 37 6.980 -6.553 0.231 1.00 0.00 C ATOM 492 O VAL A 37 6.065 -7.373 0.175 1.00 0.00 O ATOM 493 CB VAL A 37 6.301 -4.415 -0.863 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.930 -2.955 -0.649 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.432 -4.543 -1.872 1.00 0.00 C ATOM 0 H VAL A 37 8.541 -4.089 0.413 1.00 0.00 H new ATOM 0 HA VAL A 37 5.862 -4.979 1.172 1.00 0.00 H new ATOM 0 HB VAL A 37 5.428 -4.932 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.657 -2.505 -1.604 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.086 -2.891 0.037 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.782 -2.421 -0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.138 -4.071 -2.810 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.324 -4.052 -1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.645 -5.597 -2.048 1.00 0.00 H new ATOM 505 N GLY A 38 8.259 -6.885 0.088 1.00 0.00 N ATOM 506 CA GLY A 38 8.646 -8.265 -0.145 1.00 0.00 C ATOM 507 C GLY A 38 8.748 -8.596 -1.621 1.00 0.00 C ATOM 508 O GLY A 38 7.885 -9.281 -2.172 1.00 0.00 O ATOM 0 H GLY A 38 9.034 -6.224 0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.606 -8.456 0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.918 -8.928 0.324 1.00 0.00 H new ATOM 512 N LEU A 39 9.804 -8.110 -2.263 1.00 0.00 N ATOM 513 CA LEU A 39 10.016 -8.358 -3.685 1.00 0.00 C ATOM 514 C LEU A 39 11.495 -8.578 -3.985 1.00 0.00 C ATOM 515 O LEU A 39 12.303 -7.652 -3.896 1.00 0.00 O ATOM 516 CB LEU A 39 9.485 -7.185 -4.511 1.00 0.00 C ATOM 517 CG LEU A 39 7.978 -7.175 -4.771 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.541 -5.830 -5.330 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.593 -8.300 -5.721 1.00 0.00 C ATOM 0 H LEU A 39 10.527 -7.542 -1.822 1.00 0.00 H new ATOM 0 HA LEU A 39 9.471 -9.262 -3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.752 -6.258 -4.003 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.999 -7.181 -5.472 1.00 0.00 H new ATOM 0 HG LEU A 39 7.465 -7.335 -3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.466 -5.842 -5.509 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.781 -5.043 -4.615 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.062 -5.639 -6.268 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.517 -8.277 -5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.116 -8.171 -6.669 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.870 -9.258 -5.281 1.00 0.00 H new ATOM 531 N THR A 40 11.844 -9.809 -4.344 1.00 0.00 N ATOM 532 CA THR A 40 13.225 -10.151 -4.659 1.00 0.00 C ATOM 533 C THR A 40 13.676 -9.481 -5.952 1.00 0.00 C ATOM 534 O THR A 40 14.835 -9.089 -6.086 1.00 0.00 O ATOM 535 CB THR A 40 13.410 -11.675 -4.792 1.00 0.00 C ATOM 536 OG1 THR A 40 12.637 -12.168 -5.892 1.00 0.00 O ATOM 537 CG2 THR A 40 12.993 -12.384 -3.513 1.00 0.00 C ATOM 0 H THR A 40 11.189 -10.586 -4.424 1.00 0.00 H new ATOM 0 HA THR A 40 13.837 -9.789 -3.833 1.00 0.00 H new ATOM 0 HB THR A 40 14.466 -11.877 -4.972 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.761 -13.137 -5.971 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.132 -13.459 -3.631 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.604 -12.028 -2.684 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.943 -12.175 -3.307 1.00 0.00 H new ATOM 545 N GLU A 41 12.753 -9.352 -6.900 1.00 0.00 N ATOM 546 CA GLU A 41 13.058 -8.729 -8.182 1.00 0.00 C ATOM 547 C GLU A 41 11.891 -7.870 -8.661 1.00 0.00 C ATOM 548 O GLU A 41 10.846 -7.809 -8.015 1.00 0.00 O ATOM 549 CB GLU A 41 13.383 -9.797 -9.229 1.00 0.00 C ATOM 550 CG GLU A 41 12.178 -10.620 -9.654 1.00 0.00 C ATOM 551 CD GLU A 41 11.931 -11.805 -8.741 1.00 0.00 C ATOM 552 OE1 GLU A 41 12.770 -12.729 -8.728 1.00 0.00 O ATOM 553 OE2 GLU A 41 10.897 -11.808 -8.041 1.00 0.00 O ATOM 0 H GLU A 41 11.789 -9.670 -6.804 1.00 0.00 H new ATOM 0 HA GLU A 41 13.928 -8.087 -8.047 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.811 -9.314 -10.108 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.146 -10.465 -8.829 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.293 -9.983 -9.665 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.327 -10.976 -10.673 1.00 0.00 H new ATOM 560 N ALA A 42 12.078 -7.209 -9.798 1.00 0.00 N ATOM 561 CA ALA A 42 11.042 -6.355 -10.365 1.00 0.00 C ATOM 562 C ALA A 42 9.851 -7.179 -10.843 1.00 0.00 C ATOM 563 O ALA A 42 9.999 -8.166 -11.565 1.00 0.00 O ATOM 564 CB ALA A 42 11.607 -5.527 -11.510 1.00 0.00 C ATOM 0 H ALA A 42 12.938 -7.248 -10.345 1.00 0.00 H new ATOM 0 HA ALA A 42 10.694 -5.681 -9.582 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.822 -4.894 -11.923 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.420 -4.902 -11.140 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.985 -6.191 -12.287 1.00 0.00 H new ATOM 570 N PRO A 43 8.643 -6.769 -10.431 1.00 0.00 N ATOM 571 CA PRO A 43 7.403 -7.457 -10.805 1.00 0.00 C ATOM 572 C PRO A 43 7.068 -7.283 -12.283 1.00 0.00 C ATOM 573 O PRO A 43 6.561 -6.240 -12.697 1.00 0.00 O ATOM 574 CB PRO A 43 6.344 -6.779 -9.933 1.00 0.00 C ATOM 575 CG PRO A 43 6.901 -5.428 -9.642 1.00 0.00 C ATOM 576 CD PRO A 43 8.393 -5.602 -9.569 1.00 0.00 C ATOM 0 HA PRO A 43 7.472 -8.534 -10.654 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.388 -6.710 -10.453 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.168 -7.341 -9.016 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.629 -4.717 -10.422 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.507 -5.037 -8.704 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.919 -4.717 -9.928 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.727 -5.779 -8.547 1.00 0.00 H new ATOM 584 N LYS A 44 7.352 -8.312 -13.074 1.00 0.00 N ATOM 585 CA LYS A 44 7.079 -8.274 -14.506 1.00 0.00 C ATOM 586 C LYS A 44 5.637 -7.853 -14.774 1.00 0.00 C ATOM 587 O LYS A 44 5.376 -7.005 -15.625 1.00 0.00 O ATOM 588 CB LYS A 44 7.346 -9.645 -15.133 1.00 0.00 C ATOM 589 CG LYS A 44 8.771 -9.820 -15.627 1.00 0.00 C ATOM 590 CD LYS A 44 9.724 -10.129 -14.484 1.00 0.00 C ATOM 591 CE LYS A 44 9.598 -11.575 -14.029 1.00 0.00 C ATOM 592 NZ LYS A 44 10.396 -12.497 -14.884 1.00 0.00 N ATOM 0 H LYS A 44 7.771 -9.183 -12.748 1.00 0.00 H new ATOM 0 HA LYS A 44 7.744 -7.538 -14.958 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.127 -10.420 -14.398 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.660 -9.794 -15.967 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.807 -10.626 -16.360 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.095 -8.912 -16.136 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.749 -9.934 -14.800 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.517 -9.463 -13.646 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.930 -11.660 -12.994 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.550 -11.873 -14.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.284 -13.473 -14.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.063 -12.435 -15.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.400 -12.229 -14.841 1.00 0.00 H new ATOM 606 N GLY A 45 4.704 -8.452 -14.040 1.00 0.00 N ATOM 607 CA GLY A 45 3.301 -8.125 -14.213 1.00 0.00 C ATOM 608 C GLY A 45 2.908 -6.854 -13.486 1.00 0.00 C ATOM 609 O GLY A 45 3.729 -5.955 -13.302 1.00 0.00 O ATOM 0 H GLY A 45 4.895 -9.158 -13.329 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.085 -8.014 -15.276 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.691 -8.952 -13.849 1.00 0.00 H new ATOM 613 N LYS A 46 1.648 -6.777 -13.071 1.00 0.00 N ATOM 614 CA LYS A 46 1.146 -5.607 -12.360 1.00 0.00 C ATOM 615 C LYS A 46 1.245 -5.804 -10.851 1.00 0.00 C ATOM 616 O LYS A 46 0.765 -6.802 -10.313 1.00 0.00 O ATOM 617 CB LYS A 46 -0.306 -5.329 -12.754 1.00 0.00 C ATOM 618 CG LYS A 46 -0.457 -4.752 -14.151 1.00 0.00 C ATOM 619 CD LYS A 46 -0.198 -3.255 -14.166 1.00 0.00 C ATOM 620 CE LYS A 46 -0.919 -2.576 -15.320 1.00 0.00 C ATOM 621 NZ LYS A 46 -0.262 -1.297 -15.710 1.00 0.00 N ATOM 0 H LYS A 46 0.955 -7.512 -13.215 1.00 0.00 H new ATOM 0 HA LYS A 46 1.762 -4.752 -12.639 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.875 -6.256 -12.689 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.743 -4.636 -12.035 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.237 -5.249 -14.828 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.462 -4.952 -14.522 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.527 -2.818 -13.223 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.873 -3.071 -14.246 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.944 -3.248 -16.178 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.954 -2.381 -15.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.925 -0.722 -16.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.015 -0.774 -14.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.584 -1.501 -16.280 1.00 0.00 H new ATOM 635 N TRP A 47 1.869 -4.847 -10.173 1.00 0.00 N ATOM 636 CA TRP A 47 2.029 -4.915 -8.725 1.00 0.00 C ATOM 637 C TRP A 47 1.242 -3.805 -8.038 1.00 0.00 C ATOM 638 O TRP A 47 1.301 -2.645 -8.445 1.00 0.00 O ATOM 639 CB TRP A 47 3.508 -4.816 -8.350 1.00 0.00 C ATOM 640 CG TRP A 47 3.752 -4.877 -6.872 1.00 0.00 C ATOM 641 CD1 TRP A 47 3.986 -5.996 -6.125 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.783 -3.772 -5.963 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.160 -5.653 -4.806 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.041 -4.294 -4.681 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.619 -2.391 -6.107 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.139 -3.484 -3.552 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.716 -1.589 -4.986 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.974 -2.136 -3.723 1.00 0.00 C ATOM 0 H TRP A 47 2.272 -4.015 -10.603 1.00 0.00 H new ATOM 0 HA TRP A 47 1.639 -5.875 -8.386 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.053 -5.626 -8.835 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.912 -3.882 -8.739 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.028 -7.003 -6.514 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.347 -6.304 -4.044 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.420 -1.959 -7.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.338 -3.904 -2.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.591 -0.521 -5.086 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.044 -1.481 -2.867 1.00 0.00 H new ATOM 659 N TYR A 48 0.505 -4.168 -6.993 1.00 0.00 N ATOM 660 CA TYR A 48 -0.296 -3.202 -6.251 1.00 0.00 C ATOM 661 C TYR A 48 0.068 -3.218 -4.769 1.00 0.00 C ATOM 662 O TYR A 48 -0.056 -4.243 -4.098 1.00 0.00 O ATOM 663 CB TYR A 48 -1.785 -3.502 -6.425 1.00 0.00 C ATOM 664 CG TYR A 48 -2.290 -3.267 -7.830 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.653 -1.995 -8.255 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.405 -4.317 -8.733 1.00 0.00 C ATOM 667 CE1 TYR A 48 -3.116 -1.775 -9.538 1.00 0.00 C ATOM 668 CE2 TYR A 48 -2.865 -4.106 -10.019 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.219 -2.834 -10.417 1.00 0.00 C ATOM 670 OH TYR A 48 -3.679 -2.620 -11.696 1.00 0.00 O ATOM 0 H TYR A 48 0.446 -5.124 -6.641 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.084 -2.210 -6.649 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.972 -4.540 -6.149 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.355 -2.881 -5.734 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.572 -1.164 -7.570 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.130 -5.315 -8.425 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.396 -0.780 -9.851 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -2.947 -4.933 -10.709 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.075 -2.005 -12.162 1.00 0.00 H new ATOM 680 N CYS A 49 0.517 -2.073 -4.265 1.00 0.00 N ATOM 681 CA CYS A 49 0.899 -1.952 -2.863 1.00 0.00 C ATOM 682 C CYS A 49 -0.126 -2.631 -1.959 1.00 0.00 C ATOM 683 O CYS A 49 -1.292 -2.799 -2.318 1.00 0.00 O ATOM 684 CB CYS A 49 1.040 -0.479 -2.477 1.00 0.00 C ATOM 685 SG CYS A 49 -0.546 0.360 -2.156 1.00 0.00 S ATOM 0 H CYS A 49 0.625 -1.216 -4.807 1.00 0.00 H new ATOM 0 HA CYS A 49 1.860 -2.449 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.664 -0.406 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.562 0.047 -3.276 1.00 0.00 H new ATOM 690 N PRO A 50 0.318 -3.032 -0.759 1.00 0.00 N ATOM 691 CA PRO A 50 -0.545 -3.698 0.222 1.00 0.00 C ATOM 692 C PRO A 50 -1.587 -2.755 0.813 1.00 0.00 C ATOM 693 O PRO A 50 -2.514 -3.190 1.495 1.00 0.00 O ATOM 694 CB PRO A 50 0.437 -4.156 1.304 1.00 0.00 C ATOM 695 CG PRO A 50 1.589 -3.218 1.192 1.00 0.00 C ATOM 696 CD PRO A 50 1.695 -2.865 -0.266 1.00 0.00 C ATOM 0 HA PRO A 50 -1.119 -4.510 -0.225 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.016 -4.110 2.294 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.750 -5.188 1.144 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.427 -2.327 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.508 -3.684 1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.051 -1.845 -0.407 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.391 -3.521 -0.789 1.00 0.00 H new ATOM 704 N GLN A 51 -1.428 -1.463 0.545 1.00 0.00 N ATOM 705 CA GLN A 51 -2.357 -0.459 1.051 1.00 0.00 C ATOM 706 C GLN A 51 -3.597 -0.371 0.169 1.00 0.00 C ATOM 707 O GLN A 51 -4.685 -0.038 0.640 1.00 0.00 O ATOM 708 CB GLN A 51 -1.672 0.907 1.128 1.00 0.00 C ATOM 709 CG GLN A 51 -0.957 1.156 2.446 1.00 0.00 C ATOM 710 CD GLN A 51 -0.182 2.459 2.452 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.985 2.499 2.844 1.00 0.00 O ATOM 712 NE2 GLN A 51 -0.828 3.534 2.016 1.00 0.00 N ATOM 0 H GLN A 51 -0.666 -1.087 -0.019 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.667 -0.759 2.052 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.953 0.990 0.313 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.418 1.687 0.976 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.688 1.168 3.255 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.274 0.330 2.646 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.795 3.455 1.700 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.358 4.439 1.997 1.00 0.00 H new ATOM 721 N CYS A 52 -3.427 -0.670 -1.115 1.00 0.00 N ATOM 722 CA CYS A 52 -4.532 -0.623 -2.064 1.00 0.00 C ATOM 723 C CYS A 52 -5.272 -1.957 -2.103 1.00 0.00 C ATOM 724 O CYS A 52 -6.480 -2.017 -1.875 1.00 0.00 O ATOM 725 CB CYS A 52 -4.016 -0.273 -3.462 1.00 0.00 C ATOM 726 SG CYS A 52 -3.647 1.496 -3.696 1.00 0.00 S ATOM 0 H CYS A 52 -2.534 -0.948 -1.522 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.228 0.149 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.113 -0.851 -3.660 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.758 -0.579 -4.199 1.00 0.00 H new ATOM 731 N THR A 53 -4.537 -3.027 -2.394 1.00 0.00 N ATOM 732 CA THR A 53 -5.123 -4.360 -2.464 1.00 0.00 C ATOM 733 C THR A 53 -6.063 -4.609 -1.290 1.00 0.00 C ATOM 734 O THR A 53 -7.065 -5.312 -1.424 1.00 0.00 O ATOM 735 CB THR A 53 -4.036 -5.451 -2.476 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.060 -5.159 -3.484 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.646 -6.820 -2.736 1.00 0.00 C ATOM 0 H THR A 53 -3.535 -2.996 -2.585 1.00 0.00 H new ATOM 0 HA THR A 53 -5.687 -4.409 -3.395 1.00 0.00 H new ATOM 0 HB THR A 53 -3.555 -5.465 -1.498 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.405 -4.522 -3.130 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.859 -7.574 -2.740 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.367 -7.052 -1.952 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.150 -6.816 -3.703 1.00 0.00 H new ATOM 745 N ALA A 54 -5.735 -4.029 -0.141 1.00 0.00 N ATOM 746 CA ALA A 54 -6.552 -4.187 1.056 1.00 0.00 C ATOM 747 C ALA A 54 -7.877 -3.444 0.917 1.00 0.00 C ATOM 748 O ALA A 54 -8.926 -3.947 1.318 1.00 0.00 O ATOM 749 CB ALA A 54 -5.795 -3.696 2.281 1.00 0.00 C ATOM 0 H ALA A 54 -4.909 -3.445 -0.013 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.771 -5.248 1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.417 -3.820 3.167 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.878 -4.274 2.398 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.547 -2.642 2.157 1.00 0.00 H new ATOM 755 N ALA A 55 -7.821 -2.244 0.348 1.00 0.00 N ATOM 756 CA ALA A 55 -9.016 -1.433 0.156 1.00 0.00 C ATOM 757 C ALA A 55 -9.869 -1.974 -0.987 1.00 0.00 C ATOM 758 O ALA A 55 -11.088 -2.085 -0.866 1.00 0.00 O ATOM 759 CB ALA A 55 -8.634 0.016 -0.108 1.00 0.00 C ATOM 0 H ALA A 55 -6.960 -1.812 0.012 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.608 -1.480 1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.537 0.610 -0.250 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.073 0.405 0.742 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -8.018 0.072 -1.006 1.00 0.00 H new ATOM 765 N MET A 56 -9.218 -2.308 -2.097 1.00 0.00 N ATOM 766 CA MET A 56 -9.918 -2.838 -3.262 1.00 0.00 C ATOM 767 C MET A 56 -10.614 -4.153 -2.927 1.00 0.00 C ATOM 768 O MET A 56 -11.713 -4.426 -3.409 1.00 0.00 O ATOM 769 CB MET A 56 -8.940 -3.045 -4.420 1.00 0.00 C ATOM 770 CG MET A 56 -8.302 -1.758 -4.915 1.00 0.00 C ATOM 771 SD MET A 56 -7.531 -1.942 -6.534 1.00 0.00 S ATOM 772 CE MET A 56 -5.881 -2.461 -6.066 1.00 0.00 C ATOM 0 H MET A 56 -8.208 -2.221 -2.214 1.00 0.00 H new ATOM 0 HA MET A 56 -10.675 -2.113 -3.561 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.155 -3.731 -4.103 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.465 -3.522 -5.247 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.061 -0.977 -4.965 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.552 -1.429 -4.195 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.181 -1.642 -6.231 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.872 -2.739 -5.012 1.00 0.00 H new ATOM 0 HE3 MET A 56 -5.584 -3.318 -6.670 1.00 0.00 H new ATOM 782 N LYS A 57 -9.967 -4.965 -2.098 1.00 0.00 N ATOM 783 CA LYS A 57 -10.523 -6.252 -1.697 1.00 0.00 C ATOM 784 C LYS A 57 -11.818 -6.064 -0.912 1.00 0.00 C ATOM 785 O LYS A 57 -12.790 -6.790 -1.119 1.00 0.00 O ATOM 786 CB LYS A 57 -9.510 -7.027 -0.851 1.00 0.00 C ATOM 787 CG LYS A 57 -8.597 -7.926 -1.668 1.00 0.00 C ATOM 788 CD LYS A 57 -8.032 -9.058 -0.827 1.00 0.00 C ATOM 789 CE LYS A 57 -6.737 -8.650 -0.141 1.00 0.00 C ATOM 790 NZ LYS A 57 -6.987 -8.019 1.184 1.00 0.00 N ATOM 0 H LYS A 57 -9.056 -4.754 -1.690 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.745 -6.821 -2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.901 -6.319 -0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.047 -7.634 -0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.151 -8.339 -2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.779 -7.336 -2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.764 -9.356 -0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.852 -9.927 -1.459 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.102 -9.527 -0.012 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.192 -7.953 -0.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.244 -7.318 1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.914 -7.547 1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.978 -8.750 1.924 1.00 0.00 H new ATOM 804 N ARG A 58 -11.823 -5.085 -0.013 1.00 0.00 N ATOM 805 CA ARG A 58 -12.999 -4.803 0.801 1.00 0.00 C ATOM 806 C ARG A 58 -14.252 -4.713 -0.065 1.00 0.00 C ATOM 807 O ARG A 58 -15.282 -5.308 0.253 1.00 0.00 O ATOM 808 CB ARG A 58 -12.807 -3.497 1.576 1.00 0.00 C ATOM 809 CG ARG A 58 -11.984 -3.656 2.843 1.00 0.00 C ATOM 810 CD ARG A 58 -12.203 -2.494 3.799 1.00 0.00 C ATOM 811 NE ARG A 58 -11.752 -1.226 3.231 1.00 0.00 N ATOM 812 CZ ARG A 58 -12.123 -0.039 3.697 1.00 0.00 C ATOM 813 NH1 ARG A 58 -12.947 0.042 4.733 1.00 0.00 N ATOM 814 NH2 ARG A 58 -11.671 1.070 3.127 1.00 0.00 N ATOM 0 H ARG A 58 -11.027 -4.474 0.170 1.00 0.00 H new ATOM 0 HA ARG A 58 -13.126 -5.623 1.508 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.322 -2.767 0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.785 -3.092 1.837 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.251 -4.590 3.337 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.927 -3.723 2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -13.262 -2.424 4.048 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -11.669 -2.685 4.730 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.117 -1.254 2.433 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -13.297 -0.809 5.174 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -13.230 0.955 5.089 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.038 1.012 2.330 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -11.957 1.981 3.486 1.00 0.00 H new ATOM 828 N ARG A 59 -14.155 -3.966 -1.160 1.00 0.00 N ATOM 829 CA ARG A 59 -15.281 -3.798 -2.071 1.00 0.00 C ATOM 830 C ARG A 59 -15.734 -5.143 -2.631 1.00 0.00 C ATOM 831 O ARG A 59 -16.912 -5.340 -2.926 1.00 0.00 O ATOM 832 CB ARG A 59 -14.901 -2.858 -3.217 1.00 0.00 C ATOM 833 CG ARG A 59 -14.738 -1.409 -2.787 1.00 0.00 C ATOM 834 CD ARG A 59 -14.913 -0.457 -3.960 1.00 0.00 C ATOM 835 NE ARG A 59 -15.306 0.880 -3.525 1.00 0.00 N ATOM 836 CZ ARG A 59 -15.117 1.975 -4.254 1.00 0.00 C ATOM 837 NH1 ARG A 59 -14.544 1.891 -5.447 1.00 0.00 N ATOM 838 NH2 ARG A 59 -15.503 3.157 -3.790 1.00 0.00 N ATOM 0 H ARG A 59 -13.309 -3.468 -1.438 1.00 0.00 H new ATOM 0 HA ARG A 59 -16.107 -3.361 -1.510 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -13.969 -3.203 -3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -15.666 -2.915 -3.991 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -15.469 -1.173 -2.014 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -13.751 -1.268 -2.346 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -13.980 -0.396 -4.520 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -15.667 -0.854 -4.639 1.00 0.00 H new ATOM 0 HE ARG A 59 -15.750 0.979 -2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -14.247 0.984 -5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -14.400 2.733 -6.004 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -15.945 3.225 -2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -15.358 3.997 -4.350 1.00 0.00 H new ATOM 852 N GLY A 60 -14.788 -6.066 -2.776 1.00 0.00 N ATOM 853 CA GLY A 60 -15.108 -7.381 -3.301 1.00 0.00 C ATOM 854 C GLY A 60 -15.970 -8.190 -2.352 1.00 0.00 C ATOM 855 O GLY A 60 -16.282 -7.740 -1.250 1.00 0.00 O ATOM 0 H GLY A 60 -13.806 -5.927 -2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.626 -7.272 -4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -14.184 -7.924 -3.500 1.00 0.00 H new ATOM 859 N SER A 61 -16.357 -9.387 -2.781 1.00 0.00 N ATOM 860 CA SER A 61 -17.192 -10.259 -1.963 1.00 0.00 C ATOM 861 C SER A 61 -16.419 -10.774 -0.754 1.00 0.00 C ATOM 862 O SER A 61 -15.746 -11.803 -0.826 1.00 0.00 O ATOM 863 CB SER A 61 -17.705 -11.436 -2.795 1.00 0.00 C ATOM 864 OG SER A 61 -18.901 -11.097 -3.475 1.00 0.00 O ATOM 0 H SER A 61 -16.106 -9.775 -3.690 1.00 0.00 H new ATOM 0 HA SER A 61 -18.042 -9.677 -1.607 1.00 0.00 H new ATOM 0 HB2 SER A 61 -16.945 -11.734 -3.517 1.00 0.00 H new ATOM 0 HB3 SER A 61 -17.882 -12.294 -2.146 1.00 0.00 H new ATOM 0 HG SER A 61 -19.207 -11.865 -4.001 1.00 0.00 H new ATOM 870 N ARG A 62 -16.520 -10.052 0.358 1.00 0.00 N ATOM 871 CA ARG A 62 -15.830 -10.435 1.583 1.00 0.00 C ATOM 872 C ARG A 62 -16.709 -10.182 2.804 1.00 0.00 C ATOM 873 O ARG A 62 -17.790 -9.601 2.695 1.00 0.00 O ATOM 874 CB ARG A 62 -14.517 -9.662 1.717 1.00 0.00 C ATOM 875 CG ARG A 62 -13.330 -10.360 1.073 1.00 0.00 C ATOM 876 CD ARG A 62 -12.029 -10.007 1.776 1.00 0.00 C ATOM 877 NE ARG A 62 -11.764 -10.886 2.911 1.00 0.00 N ATOM 878 CZ ARG A 62 -11.286 -12.120 2.790 1.00 0.00 C ATOM 879 NH1 ARG A 62 -11.022 -12.617 1.590 1.00 0.00 N ATOM 880 NH2 ARG A 62 -11.072 -12.859 3.871 1.00 0.00 N ATOM 0 H ARG A 62 -17.073 -9.199 0.435 1.00 0.00 H new ATOM 0 HA ARG A 62 -15.612 -11.502 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -14.637 -8.677 1.265 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -14.305 -9.504 2.774 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -13.480 -11.439 1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.266 -10.077 0.022 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -11.204 -10.073 1.066 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -12.072 -8.974 2.120 1.00 0.00 H new ATOM 0 HE ARG A 62 -11.956 -10.534 3.849 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -11.186 -12.052 0.757 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -10.655 -13.564 1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.274 -12.480 4.796 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -10.705 -13.806 3.777 1.00 0.00 H new ATOM 894 N HIS A 63 -16.239 -10.621 3.967 1.00 0.00 N ATOM 895 CA HIS A 63 -16.982 -10.442 5.210 1.00 0.00 C ATOM 896 C HIS A 63 -16.254 -9.481 6.144 1.00 0.00 C ATOM 897 O HIS A 63 -16.191 -9.703 7.354 1.00 0.00 O ATOM 898 CB HIS A 63 -17.189 -11.788 5.904 1.00 0.00 C ATOM 899 CG HIS A 63 -18.403 -11.830 6.780 1.00 0.00 C ATOM 900 ND1 HIS A 63 -18.341 -11.750 8.156 1.00 0.00 N ATOM 901 CD2 HIS A 63 -19.715 -11.943 6.470 1.00 0.00 C ATOM 902 CE1 HIS A 63 -19.563 -11.813 8.654 1.00 0.00 C ATOM 903 NE2 HIS A 63 -20.415 -11.930 7.652 1.00 0.00 N ATOM 0 H HIS A 63 -15.347 -11.103 4.075 1.00 0.00 H new ATOM 0 HA HIS A 63 -17.955 -10.016 4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -17.270 -12.569 5.148 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -16.309 -12.016 6.505 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -20.134 -12.028 5.478 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -19.821 -11.775 9.702 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -21.429 -11.999 7.741 1.00 0.00 H new ATOM 912 N LYS A 64 -15.705 -8.412 5.576 1.00 0.00 N ATOM 913 CA LYS A 64 -14.982 -7.416 6.358 1.00 0.00 C ATOM 914 C LYS A 64 -15.949 -6.504 7.105 1.00 0.00 C ATOM 915 O LYS A 64 -17.104 -6.349 6.708 1.00 0.00 O ATOM 916 CB LYS A 64 -14.077 -6.583 5.447 1.00 0.00 C ATOM 917 CG LYS A 64 -12.904 -7.361 4.878 1.00 0.00 C ATOM 918 CD LYS A 64 -11.849 -7.634 5.937 1.00 0.00 C ATOM 919 CE LYS A 64 -10.978 -6.412 6.184 1.00 0.00 C ATOM 920 NZ LYS A 64 -9.920 -6.267 5.146 1.00 0.00 N ATOM 0 H LYS A 64 -15.747 -8.213 4.576 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.367 -7.940 7.090 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -14.671 -6.185 4.624 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.698 -5.729 6.008 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.259 -8.305 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.459 -6.800 4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -12.334 -7.931 6.867 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.224 -8.470 5.623 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -11.601 -5.518 6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -10.514 -6.489 7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.348 -5.423 5.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -9.310 -7.109 5.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -10.363 -6.168 4.210 1.00 0.00 H new ATOM 934 N SER A 65 -15.469 -5.900 8.187 1.00 0.00 N ATOM 935 CA SER A 65 -16.292 -5.004 8.991 1.00 0.00 C ATOM 936 C SER A 65 -16.024 -3.547 8.627 1.00 0.00 C ATOM 937 O SER A 65 -15.226 -3.254 7.738 1.00 0.00 O ATOM 938 CB SER A 65 -16.022 -5.228 10.481 1.00 0.00 C ATOM 939 OG SER A 65 -14.682 -4.903 10.810 1.00 0.00 O ATOM 0 H SER A 65 -14.514 -6.015 8.527 1.00 0.00 H new ATOM 0 HA SER A 65 -17.338 -5.226 8.782 1.00 0.00 H new ATOM 0 HB2 SER A 65 -16.704 -4.618 11.073 1.00 0.00 H new ATOM 0 HB3 SER A 65 -16.221 -6.269 10.738 1.00 0.00 H new ATOM 0 HG SER A 65 -14.535 -5.053 11.767 1.00 0.00 H new ATOM 945 N GLY A 66 -16.699 -2.636 9.322 1.00 0.00 N ATOM 946 CA GLY A 66 -16.521 -1.220 9.059 1.00 0.00 C ATOM 947 C GLY A 66 -15.451 -0.598 9.933 1.00 0.00 C ATOM 948 O GLY A 66 -15.317 -0.921 11.113 1.00 0.00 O ATOM 0 H GLY A 66 -17.366 -2.854 10.062 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -16.257 -1.079 8.011 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -17.466 -0.702 9.222 1.00 0.00 H new ATOM 952 N PRO A 67 -14.663 0.318 9.349 1.00 0.00 N ATOM 953 CA PRO A 67 -13.584 1.006 10.065 1.00 0.00 C ATOM 954 C PRO A 67 -14.112 1.983 11.109 1.00 0.00 C ATOM 955 O PRO A 67 -13.348 2.527 11.907 1.00 0.00 O ATOM 956 CB PRO A 67 -12.845 1.758 8.955 1.00 0.00 C ATOM 957 CG PRO A 67 -13.866 1.956 7.887 1.00 0.00 C ATOM 958 CD PRO A 67 -14.766 0.753 7.946 1.00 0.00 C ATOM 0 HA PRO A 67 -12.955 0.310 10.620 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -12.457 2.711 9.313 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -11.994 1.185 8.588 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.430 2.874 8.052 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -13.395 2.043 6.908 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.792 1.005 7.678 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -14.439 -0.027 7.258 1.00 0.00 H new ATOM 966 N SER A 68 -15.424 2.201 11.100 1.00 0.00 N ATOM 967 CA SER A 68 -16.053 3.116 12.045 1.00 0.00 C ATOM 968 C SER A 68 -15.372 3.042 13.408 1.00 0.00 C ATOM 969 O SER A 68 -15.563 2.084 14.159 1.00 0.00 O ATOM 970 CB SER A 68 -17.542 2.791 12.187 1.00 0.00 C ATOM 971 OG SER A 68 -18.249 3.879 12.756 1.00 0.00 O ATOM 0 H SER A 68 -16.071 1.756 10.449 1.00 0.00 H new ATOM 0 HA SER A 68 -15.945 4.130 11.659 1.00 0.00 H new ATOM 0 HB2 SER A 68 -17.960 2.553 11.209 1.00 0.00 H new ATOM 0 HB3 SER A 68 -17.666 1.906 12.811 1.00 0.00 H new ATOM 0 HG SER A 68 -19.198 3.647 12.835 1.00 0.00 H new ATOM 977 N SER A 69 -14.577 4.059 13.722 1.00 0.00 N ATOM 978 CA SER A 69 -13.864 4.109 14.993 1.00 0.00 C ATOM 979 C SER A 69 -14.543 5.075 15.959 1.00 0.00 C ATOM 980 O SER A 69 -14.937 6.176 15.579 1.00 0.00 O ATOM 981 CB SER A 69 -12.410 4.530 14.770 1.00 0.00 C ATOM 982 OG SER A 69 -11.708 3.559 14.014 1.00 0.00 O ATOM 0 H SER A 69 -14.410 4.860 13.113 1.00 0.00 H new ATOM 0 HA SER A 69 -13.883 3.111 15.432 1.00 0.00 H new ATOM 0 HB2 SER A 69 -12.381 5.489 14.252 1.00 0.00 H new ATOM 0 HB3 SER A 69 -11.918 4.672 15.732 1.00 0.00 H new ATOM 0 HG SER A 69 -12.282 3.230 13.291 1.00 0.00 H new ATOM 988 N GLY A 70 -14.675 4.653 17.213 1.00 0.00 N ATOM 989 CA GLY A 70 -15.307 5.491 18.215 1.00 0.00 C ATOM 990 C GLY A 70 -14.387 5.793 19.381 1.00 0.00 C ATOM 991 O GLY A 70 -13.178 5.602 19.256 1.00 0.00 O ATOM 0 H GLY A 70 -14.356 3.746 17.553 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -15.624 6.427 17.754 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -16.206 4.997 18.584 1.00 0.00 H new TER 995 GLY A 70 HETATM 996 ZN ZN A 201 10.228 1.000 3.275 1.00 0.00 ZN HETATM 997 ZN ZN A 401 -1.333 1.764 -3.787 1.00 0.00 ZN