USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 330 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 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -99:sc= 0.0487 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 20:sc= 0.728 USER MOD Single : A 6 SER OG : rot 56:sc= 0.882 USER MOD Single : A 8 ASN :FLIP amide:sc= 0.172 F(o=-1.4,f=0.17) USER MOD Single : A 10 HIS : no HD1:sc= -0.219 K(o=-0.22,f=-3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00723 X(o=-0.0072,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.189 X(o=0.19,f=0) USER MOD Single : A 31 SER OG : rot -58:sc= 0.0672 USER MOD Single : A 32 CYS SG : rot 31:sc= 0.213 USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= 0.141 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 133:sc= 0.599 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 7:sc= 0.423 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.707 14.439 18.421 1.00 0.00 N ATOM 2 CA GLY A 1 9.024 13.845 19.707 1.00 0.00 C ATOM 3 C GLY A 1 9.481 12.405 19.584 1.00 0.00 C ATOM 4 O GLY A 1 9.173 11.731 18.602 1.00 0.00 O ATOM 0 H1 GLY A 1 9.512 15.011 18.095 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.514 13.687 17.729 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.867 15.045 18.516 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.805 14.431 20.191 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.146 13.890 20.351 1.00 0.00 H new ATOM 8 N SER A 2 10.220 11.933 20.583 1.00 0.00 N ATOM 9 CA SER A 2 10.726 10.566 20.580 1.00 0.00 C ATOM 10 C SER A 2 9.686 9.603 20.018 1.00 0.00 C ATOM 11 O SER A 2 8.493 9.731 20.292 1.00 0.00 O ATOM 12 CB SER A 2 11.118 10.141 21.997 1.00 0.00 C ATOM 13 OG SER A 2 12.460 10.498 22.283 1.00 0.00 O ATOM 0 H SER A 2 10.482 12.478 21.405 1.00 0.00 H new ATOM 0 HA SER A 2 11.609 10.533 19.941 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.451 10.612 22.719 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.994 9.063 22.104 1.00 0.00 H new ATOM 0 HG SER A 2 12.686 10.217 23.194 1.00 0.00 H new ATOM 19 N SER A 3 10.147 8.638 19.228 1.00 0.00 N ATOM 20 CA SER A 3 9.256 7.654 18.624 1.00 0.00 C ATOM 21 C SER A 3 9.617 6.243 19.078 1.00 0.00 C ATOM 22 O SER A 3 10.751 5.977 19.474 1.00 0.00 O ATOM 23 CB SER A 3 9.324 7.743 17.098 1.00 0.00 C ATOM 24 OG SER A 3 10.498 7.125 16.602 1.00 0.00 O ATOM 0 H SER A 3 11.132 8.517 18.991 1.00 0.00 H new ATOM 0 HA SER A 3 8.239 7.873 18.950 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.446 7.265 16.663 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.302 8.788 16.790 1.00 0.00 H new ATOM 0 HG SER A 3 10.516 7.194 15.625 1.00 0.00 H new ATOM 30 N GLY A 4 8.642 5.340 19.016 1.00 0.00 N ATOM 31 CA GLY A 4 8.875 3.968 19.423 1.00 0.00 C ATOM 32 C GLY A 4 8.476 2.969 18.354 1.00 0.00 C ATOM 33 O GLY A 4 9.177 1.985 18.122 1.00 0.00 O ATOM 0 H GLY A 4 7.695 5.535 18.691 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.931 3.838 19.662 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.314 3.763 20.335 1.00 0.00 H new ATOM 37 N SER A 5 7.345 3.223 17.704 1.00 0.00 N ATOM 38 CA SER A 5 6.850 2.335 16.658 1.00 0.00 C ATOM 39 C SER A 5 7.971 1.948 15.699 1.00 0.00 C ATOM 40 O SER A 5 8.567 2.804 15.045 1.00 0.00 O ATOM 41 CB SER A 5 5.712 3.008 15.886 1.00 0.00 C ATOM 42 OG SER A 5 6.182 4.128 15.158 1.00 0.00 O ATOM 0 H SER A 5 6.755 4.035 17.883 1.00 0.00 H new ATOM 0 HA SER A 5 6.473 1.429 17.132 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.258 2.291 15.202 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.933 3.323 16.581 1.00 0.00 H new ATOM 0 HG SER A 5 7.153 4.059 15.043 1.00 0.00 H new ATOM 48 N SER A 6 8.252 0.652 15.620 1.00 0.00 N ATOM 49 CA SER A 6 9.304 0.150 14.744 1.00 0.00 C ATOM 50 C SER A 6 8.764 -0.928 13.808 1.00 0.00 C ATOM 51 O SER A 6 7.797 -1.618 14.130 1.00 0.00 O ATOM 52 CB SER A 6 10.461 -0.413 15.572 1.00 0.00 C ATOM 53 OG SER A 6 10.946 0.552 16.490 1.00 0.00 O ATOM 0 H SER A 6 7.766 -0.070 16.152 1.00 0.00 H new ATOM 0 HA SER A 6 9.668 0.982 14.141 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.128 -1.299 16.112 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.268 -0.728 14.910 1.00 0.00 H new ATOM 0 HG SER A 6 10.211 0.860 17.060 1.00 0.00 H new ATOM 59 N GLY A 7 9.395 -1.065 12.646 1.00 0.00 N ATOM 60 CA GLY A 7 8.965 -2.059 11.681 1.00 0.00 C ATOM 61 C GLY A 7 8.016 -1.488 10.645 1.00 0.00 C ATOM 62 O GLY A 7 7.507 -0.379 10.803 1.00 0.00 O ATOM 0 H GLY A 7 10.197 -0.505 12.356 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.838 -2.475 11.179 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.476 -2.881 12.204 1.00 0.00 H new ATOM 66 N ASN A 8 7.778 -2.247 9.580 1.00 0.00 N ATOM 67 CA ASN A 8 6.884 -1.810 8.514 1.00 0.00 C ATOM 68 C ASN A 8 5.655 -2.709 8.430 1.00 0.00 C ATOM 69 O ASN A 8 5.574 -3.617 7.603 1.00 0.00 O ATOM 70 CB ASN A 8 7.622 -1.809 7.172 1.00 0.00 C ATOM 71 CG ASN A 8 8.423 -3.077 6.951 1.00 0.00 C ATOM 72 OD1 ASN A 8 9.699 -2.921 6.625 1.00 0.00 O flip ATOM 73 ND2 ASN A 8 7.898 -4.185 7.072 1.00 0.00 N flip ATOM 0 H ASN A 8 8.192 -3.168 9.432 1.00 0.00 H new ATOM 0 HA ASN A 8 6.554 -0.796 8.743 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.900 -1.693 6.364 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.290 -0.949 7.129 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.912 -4.258 7.324 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.449 -5.030 6.920 1.00 0.00 H new ATOM 80 N PRO A 9 4.673 -2.451 9.307 1.00 0.00 N ATOM 81 CA PRO A 9 3.429 -3.225 9.352 1.00 0.00 C ATOM 82 C PRO A 9 2.544 -2.971 8.137 1.00 0.00 C ATOM 83 O PRO A 9 1.437 -3.504 8.040 1.00 0.00 O ATOM 84 CB PRO A 9 2.745 -2.723 10.626 1.00 0.00 C ATOM 85 CG PRO A 9 3.288 -1.351 10.833 1.00 0.00 C ATOM 86 CD PRO A 9 4.702 -1.384 10.321 1.00 0.00 C ATOM 0 HA PRO A 9 3.617 -4.299 9.347 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.661 -2.707 10.513 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.967 -3.369 11.475 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.695 -0.611 10.295 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.261 -1.075 11.887 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.995 -0.427 9.889 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.413 -1.606 11.117 1.00 0.00 H new ATOM 94 N HIS A 10 3.037 -2.153 7.211 1.00 0.00 N ATOM 95 CA HIS A 10 2.290 -1.828 6.002 1.00 0.00 C ATOM 96 C HIS A 10 2.966 -2.424 4.770 1.00 0.00 C ATOM 97 O HIS A 10 3.056 -1.778 3.725 1.00 0.00 O ATOM 98 CB HIS A 10 2.164 -0.313 5.845 1.00 0.00 C ATOM 99 CG HIS A 10 3.439 0.355 5.432 1.00 0.00 C ATOM 100 ND1 HIS A 10 4.678 -0.041 5.888 1.00 0.00 N ATOM 101 CD2 HIS A 10 3.662 1.397 4.598 1.00 0.00 C ATOM 102 CE1 HIS A 10 5.609 0.729 5.355 1.00 0.00 C ATOM 103 NE2 HIS A 10 5.019 1.610 4.567 1.00 0.00 N ATOM 0 H HIS A 10 3.950 -1.704 7.276 1.00 0.00 H new ATOM 0 HA HIS A 10 1.293 -2.260 6.094 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.394 -0.096 5.105 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.829 0.115 6.790 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.913 1.957 4.058 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.671 0.652 5.533 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.494 2.331 4.024 1.00 0.00 H new ATOM 111 N LEU A 11 3.440 -3.658 4.900 1.00 0.00 N ATOM 112 CA LEU A 11 4.108 -4.341 3.798 1.00 0.00 C ATOM 113 C LEU A 11 3.218 -4.380 2.561 1.00 0.00 C ATOM 114 O LEU A 11 3.611 -3.925 1.485 1.00 0.00 O ATOM 115 CB LEU A 11 4.490 -5.764 4.210 1.00 0.00 C ATOM 116 CG LEU A 11 4.900 -6.705 3.076 1.00 0.00 C ATOM 117 CD1 LEU A 11 6.273 -6.328 2.541 1.00 0.00 C ATOM 118 CD2 LEU A 11 4.889 -8.150 3.551 1.00 0.00 C ATOM 0 H LEU A 11 3.374 -4.206 5.758 1.00 0.00 H new ATOM 0 HA LEU A 11 5.013 -3.784 3.554 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.313 -5.706 4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.644 -6.208 4.736 1.00 0.00 H new ATOM 0 HG LEU A 11 4.177 -6.605 2.267 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.549 -7.008 1.735 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.248 -5.307 2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.008 -6.399 3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.183 -8.805 2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.590 -8.267 4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.886 -8.415 3.885 1.00 0.00 H new ATOM 130 N LEU A 12 2.017 -4.924 2.720 1.00 0.00 N ATOM 131 CA LEU A 12 1.067 -5.019 1.616 1.00 0.00 C ATOM 132 C LEU A 12 -0.202 -4.231 1.918 1.00 0.00 C ATOM 133 O LEU A 12 -1.028 -4.651 2.730 1.00 0.00 O ATOM 134 CB LEU A 12 0.719 -6.483 1.342 1.00 0.00 C ATOM 135 CG LEU A 12 0.287 -7.309 2.555 1.00 0.00 C ATOM 136 CD1 LEU A 12 -0.615 -8.455 2.127 1.00 0.00 C ATOM 137 CD2 LEU A 12 1.504 -7.836 3.303 1.00 0.00 C ATOM 0 H LEU A 12 1.677 -5.306 3.603 1.00 0.00 H new ATOM 0 HA LEU A 12 1.535 -4.590 0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.082 -6.513 0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.587 -6.964 0.891 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.276 -6.663 3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.912 -9.031 3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.503 -8.056 1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.078 -9.101 1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.177 -8.421 4.163 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.095 -8.466 2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.112 -6.998 3.644 1.00 0.00 H new ATOM 149 N VAL A 13 -0.353 -3.086 1.260 1.00 0.00 N ATOM 150 CA VAL A 13 -1.525 -2.240 1.456 1.00 0.00 C ATOM 151 C VAL A 13 -1.767 -1.348 0.244 1.00 0.00 C ATOM 152 O VAL A 13 -0.868 -1.126 -0.568 1.00 0.00 O ATOM 153 CB VAL A 13 -1.375 -1.357 2.709 1.00 0.00 C ATOM 154 CG1 VAL A 13 -0.326 -0.279 2.480 1.00 0.00 C ATOM 155 CG2 VAL A 13 -2.712 -0.739 3.087 1.00 0.00 C ATOM 0 H VAL A 13 0.321 -2.723 0.587 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.378 -2.905 1.589 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.043 -1.984 3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.234 0.335 3.376 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.634 -0.746 2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.626 0.348 1.640 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.588 -0.118 3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.075 -0.125 2.263 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.433 -1.530 3.295 1.00 0.00 H new ATOM 165 N LYS A 14 -2.988 -0.837 0.127 1.00 0.00 N ATOM 166 CA LYS A 14 -3.351 0.035 -0.984 1.00 0.00 C ATOM 167 C LYS A 14 -2.359 1.185 -1.120 1.00 0.00 C ATOM 168 O LYS A 14 -2.177 1.973 -0.192 1.00 0.00 O ATOM 169 CB LYS A 14 -4.765 0.586 -0.787 1.00 0.00 C ATOM 170 CG LYS A 14 -5.848 -0.285 -1.396 1.00 0.00 C ATOM 171 CD LYS A 14 -7.152 -0.175 -0.625 1.00 0.00 C ATOM 172 CE LYS A 14 -7.233 -1.212 0.485 1.00 0.00 C ATOM 173 NZ LYS A 14 -8.435 -1.015 1.343 1.00 0.00 N ATOM 0 H LYS A 14 -3.744 -1.012 0.789 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.323 -0.555 -1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.957 0.697 0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.822 1.582 -1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.012 0.008 -2.433 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.517 -1.324 -1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.240 0.824 -0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.992 -0.305 -1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.259 -2.210 0.048 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.335 -1.156 1.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.453 -1.742 2.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.398 -0.072 1.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.293 -1.094 0.761 1.00 0.00 H new ATOM 187 N TYR A 15 -1.720 1.276 -2.282 1.00 0.00 N ATOM 188 CA TYR A 15 -0.746 2.330 -2.538 1.00 0.00 C ATOM 189 C TYR A 15 -1.050 3.045 -3.851 1.00 0.00 C ATOM 190 O TYR A 15 -1.965 2.663 -4.582 1.00 0.00 O ATOM 191 CB TYR A 15 0.668 1.748 -2.576 1.00 0.00 C ATOM 192 CG TYR A 15 0.837 0.633 -3.583 1.00 0.00 C ATOM 193 CD1 TYR A 15 0.831 0.895 -4.947 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.000 -0.684 -3.169 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.986 -0.121 -5.870 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.155 -1.706 -4.086 1.00 0.00 C ATOM 197 CZ TYR A 15 1.147 -1.419 -5.434 1.00 0.00 C ATOM 198 OH TYR A 15 1.299 -2.436 -6.351 1.00 0.00 O ATOM 0 H TYR A 15 -1.859 0.632 -3.061 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.811 3.055 -1.727 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.374 2.546 -2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.924 1.373 -1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.703 1.910 -5.292 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.006 -0.912 -2.113 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.981 0.100 -6.927 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.282 -2.724 -3.748 1.00 0.00 H new ATOM 0 HH TYR A 15 1.402 -3.289 -5.879 1.00 0.00 H new ATOM 208 N HIS A 16 -0.274 4.083 -4.145 1.00 0.00 N ATOM 209 CA HIS A 16 -0.458 4.853 -5.371 1.00 0.00 C ATOM 210 C HIS A 16 0.675 4.583 -6.356 1.00 0.00 C ATOM 211 O HIS A 16 1.823 4.960 -6.116 1.00 0.00 O ATOM 212 CB HIS A 16 -0.531 6.346 -5.055 1.00 0.00 C ATOM 213 CG HIS A 16 -1.868 6.787 -4.545 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.015 6.748 -5.311 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.239 7.276 -3.339 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.032 7.195 -4.597 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.589 7.522 -3.397 1.00 0.00 N ATOM 0 H HIS A 16 0.488 4.411 -3.552 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.396 4.541 -5.830 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.230 6.589 -4.313 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.291 6.911 -5.955 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.594 7.442 -2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.054 7.279 -4.937 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.157 7.896 -2.637 1.00 0.00 H new ATOM 225 N SER A 17 0.346 3.927 -7.465 1.00 0.00 N ATOM 226 CA SER A 17 1.337 3.603 -8.484 1.00 0.00 C ATOM 227 C SER A 17 1.583 4.797 -9.402 1.00 0.00 C ATOM 228 O SER A 17 1.718 4.643 -10.616 1.00 0.00 O ATOM 229 CB SER A 17 0.879 2.398 -9.307 1.00 0.00 C ATOM 230 OG SER A 17 1.987 1.698 -9.847 1.00 0.00 O ATOM 0 H SER A 17 -0.599 3.610 -7.680 1.00 0.00 H new ATOM 0 HA SER A 17 2.272 3.355 -7.981 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.292 1.727 -8.680 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.227 2.732 -10.114 1.00 0.00 H new ATOM 0 HG SER A 17 1.668 0.931 -10.367 1.00 0.00 H new ATOM 236 N GLY A 18 1.638 5.988 -8.813 1.00 0.00 N ATOM 237 CA GLY A 18 1.866 7.191 -9.592 1.00 0.00 C ATOM 238 C GLY A 18 2.231 8.381 -8.727 1.00 0.00 C ATOM 239 O GLY A 18 2.133 8.320 -7.501 1.00 0.00 O ATOM 0 H GLY A 18 1.529 6.141 -7.810 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.665 7.009 -10.310 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.969 7.424 -10.166 1.00 0.00 H new ATOM 243 N PHE A 19 2.654 9.467 -9.365 1.00 0.00 N ATOM 244 CA PHE A 19 3.037 10.676 -8.646 1.00 0.00 C ATOM 245 C PHE A 19 1.895 11.689 -8.636 1.00 0.00 C ATOM 246 O PHE A 19 0.863 11.482 -9.274 1.00 0.00 O ATOM 247 CB PHE A 19 4.281 11.300 -9.282 1.00 0.00 C ATOM 248 CG PHE A 19 5.491 10.411 -9.232 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.636 9.366 -10.129 1.00 0.00 C ATOM 250 CD2 PHE A 19 6.482 10.621 -8.286 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.747 8.546 -10.086 1.00 0.00 C ATOM 252 CE2 PHE A 19 7.596 9.804 -8.239 1.00 0.00 C ATOM 253 CZ PHE A 19 7.728 8.765 -9.139 1.00 0.00 C ATOM 0 H PHE A 19 2.740 9.535 -10.379 1.00 0.00 H new ATOM 0 HA PHE A 19 3.263 10.400 -7.616 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.063 11.546 -10.321 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.508 12.237 -8.774 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.871 9.190 -10.871 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.383 11.431 -7.579 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.848 7.735 -10.792 1.00 0.00 H new ATOM 0 HE2 PHE A 19 8.363 9.978 -7.499 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.597 8.125 -9.102 1.00 0.00 H new ATOM 263 N PHE A 20 2.089 12.782 -7.905 1.00 0.00 N ATOM 264 CA PHE A 20 1.075 13.826 -7.810 1.00 0.00 C ATOM 265 C PHE A 20 1.541 15.102 -8.505 1.00 0.00 C ATOM 266 O PHE A 20 2.336 15.865 -7.958 1.00 0.00 O ATOM 267 CB PHE A 20 0.752 14.120 -6.344 1.00 0.00 C ATOM 268 CG PHE A 20 -0.429 15.028 -6.161 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.262 16.404 -6.120 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.707 14.509 -6.029 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.348 17.242 -5.950 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.797 15.342 -5.860 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.616 16.711 -5.822 1.00 0.00 C ATOM 0 H PHE A 20 2.938 12.968 -7.371 1.00 0.00 H new ATOM 0 HA PHE A 20 0.174 13.469 -8.309 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.561 13.180 -5.827 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.624 14.572 -5.872 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.727 16.825 -6.222 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.853 13.439 -6.059 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.205 18.312 -5.917 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.787 14.924 -5.758 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.465 17.365 -5.692 1.00 0.00 H new ATOM 283 N VAL A 21 1.040 15.325 -9.716 1.00 0.00 N ATOM 284 CA VAL A 21 1.405 16.508 -10.487 1.00 0.00 C ATOM 285 C VAL A 21 0.165 17.229 -11.005 1.00 0.00 C ATOM 286 O VAL A 21 -0.859 16.605 -11.282 1.00 0.00 O ATOM 287 CB VAL A 21 2.309 16.145 -11.679 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.654 17.387 -12.486 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.571 15.446 -11.196 1.00 0.00 C ATOM 0 H VAL A 21 0.381 14.703 -10.184 1.00 0.00 H new ATOM 0 HA VAL A 21 1.952 17.168 -9.814 1.00 0.00 H new ATOM 0 HB VAL A 21 1.766 15.459 -12.329 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.294 17.110 -13.324 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.738 17.842 -12.863 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.178 18.100 -11.850 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.199 15.196 -12.051 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.119 16.107 -10.525 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.301 14.533 -10.666 1.00 0.00 H new ATOM 299 N ASP A 22 0.266 18.548 -11.134 1.00 0.00 N ATOM 300 CA ASP A 22 -0.848 19.355 -11.621 1.00 0.00 C ATOM 301 C ASP A 22 -2.040 19.264 -10.674 1.00 0.00 C ATOM 302 O ASP A 22 -3.185 19.157 -11.111 1.00 0.00 O ATOM 303 CB ASP A 22 -1.258 18.902 -13.024 1.00 0.00 C ATOM 304 CG ASP A 22 -1.843 20.032 -13.849 1.00 0.00 C ATOM 305 OD1 ASP A 22 -2.333 21.013 -13.249 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.812 19.936 -15.093 1.00 0.00 O ATOM 0 H ASP A 22 1.106 19.080 -10.909 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.521 20.394 -11.664 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.389 18.492 -13.539 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.990 18.098 -12.944 1.00 0.00 H new ATOM 311 N GLY A 23 -1.761 19.306 -9.375 1.00 0.00 N ATOM 312 CA GLY A 23 -2.822 19.226 -8.386 1.00 0.00 C ATOM 313 C GLY A 23 -3.704 18.010 -8.580 1.00 0.00 C ATOM 314 O GLY A 23 -4.921 18.081 -8.404 1.00 0.00 O ATOM 0 H GLY A 23 -0.821 19.394 -8.989 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.383 19.197 -7.389 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.433 20.127 -8.440 1.00 0.00 H new ATOM 318 N LYS A 24 -3.092 16.888 -8.946 1.00 0.00 N ATOM 319 CA LYS A 24 -3.829 15.650 -9.165 1.00 0.00 C ATOM 320 C LYS A 24 -2.876 14.489 -9.430 1.00 0.00 C ATOM 321 O LYS A 24 -1.811 14.669 -10.021 1.00 0.00 O ATOM 322 CB LYS A 24 -4.796 15.808 -10.340 1.00 0.00 C ATOM 323 CG LYS A 24 -4.105 16.103 -11.660 1.00 0.00 C ATOM 324 CD LYS A 24 -4.929 15.618 -12.841 1.00 0.00 C ATOM 325 CE LYS A 24 -5.924 16.674 -13.300 1.00 0.00 C ATOM 326 NZ LYS A 24 -6.302 16.496 -14.729 1.00 0.00 N ATOM 0 H LYS A 24 -2.086 16.812 -9.097 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.398 15.431 -8.261 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.382 14.895 -10.442 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.496 16.613 -10.118 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.934 17.176 -11.750 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.127 15.622 -11.675 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.266 15.359 -13.666 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.464 14.709 -12.564 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.818 16.625 -12.679 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.493 17.665 -13.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.981 17.235 -15.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.452 16.568 -15.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.737 15.560 -14.859 1.00 0.00 H new ATOM 340 N PHE A 25 -3.265 13.296 -8.991 1.00 0.00 N ATOM 341 CA PHE A 25 -2.445 12.107 -9.181 1.00 0.00 C ATOM 342 C PHE A 25 -2.423 11.690 -10.650 1.00 0.00 C ATOM 343 O PHE A 25 -3.235 12.155 -11.451 1.00 0.00 O ATOM 344 CB PHE A 25 -2.971 10.955 -8.321 1.00 0.00 C ATOM 345 CG PHE A 25 -2.686 11.123 -6.856 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.426 10.855 -6.347 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.680 11.548 -5.988 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.161 11.009 -4.999 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.420 11.704 -4.639 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.159 11.432 -4.144 1.00 0.00 C ATOM 0 H PHE A 25 -4.144 13.128 -8.501 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.427 12.346 -8.873 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.048 10.866 -8.466 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.525 10.022 -8.665 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.642 10.522 -7.011 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.668 11.759 -6.370 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.174 10.799 -4.615 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.202 12.038 -3.973 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.954 11.550 -3.090 1.00 0.00 H new ATOM 360 N LEU A 26 -1.487 10.813 -10.995 1.00 0.00 N ATOM 361 CA LEU A 26 -1.358 10.333 -12.367 1.00 0.00 C ATOM 362 C LEU A 26 -1.830 8.888 -12.486 1.00 0.00 C ATOM 363 O LEU A 26 -2.390 8.488 -13.507 1.00 0.00 O ATOM 364 CB LEU A 26 0.095 10.447 -12.833 1.00 0.00 C ATOM 365 CG LEU A 26 0.570 11.850 -13.212 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.151 12.338 -14.459 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.356 12.816 -12.056 1.00 0.00 C ATOM 0 H LEU A 26 -0.807 10.420 -10.345 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.988 10.954 -13.004 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.741 10.068 -12.041 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.232 9.794 -13.695 1.00 0.00 H new ATOM 0 HG LEU A 26 1.637 11.806 -13.428 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.200 13.338 -14.714 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.054 11.659 -15.287 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.224 12.367 -14.271 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.700 13.810 -12.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.705 12.857 -11.807 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.919 12.475 -11.188 1.00 0.00 H new ATOM 379 N CYS A 27 -1.603 8.109 -11.433 1.00 0.00 N ATOM 380 CA CYS A 27 -2.006 6.708 -11.418 1.00 0.00 C ATOM 381 C CYS A 27 -3.527 6.579 -11.414 1.00 0.00 C ATOM 382 O CYS A 27 -4.099 5.812 -12.189 1.00 0.00 O ATOM 383 CB CYS A 27 -1.421 6.000 -10.195 1.00 0.00 C ATOM 384 SG CYS A 27 -1.523 6.969 -8.656 1.00 0.00 S ATOM 0 H CYS A 27 -1.142 8.425 -10.579 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.621 6.236 -12.322 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.943 5.054 -10.052 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.376 5.760 -10.392 1.00 0.00 H new ATOM 389 N CYS A 28 -4.176 7.336 -10.536 1.00 0.00 N ATOM 390 CA CYS A 28 -5.630 7.309 -10.429 1.00 0.00 C ATOM 391 C CYS A 28 -6.235 8.629 -10.898 1.00 0.00 C ATOM 392 O CYS A 28 -7.289 8.648 -11.533 1.00 0.00 O ATOM 393 CB CYS A 28 -6.052 7.027 -8.985 1.00 0.00 C ATOM 394 SG CYS A 28 -5.004 7.836 -7.733 1.00 0.00 S ATOM 0 H CYS A 28 -3.718 7.976 -9.888 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.001 6.510 -11.071 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.082 7.355 -8.848 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.035 5.950 -8.817 1.00 0.00 H new ATOM 399 N GLN A 29 -5.560 9.729 -10.582 1.00 0.00 N ATOM 400 CA GLN A 29 -6.032 11.052 -10.970 1.00 0.00 C ATOM 401 C GLN A 29 -7.319 11.409 -10.236 1.00 0.00 C ATOM 402 O GLN A 29 -8.273 11.902 -10.838 1.00 0.00 O ATOM 403 CB GLN A 29 -6.260 11.112 -12.482 1.00 0.00 C ATOM 404 CG GLN A 29 -5.113 10.530 -13.293 1.00 0.00 C ATOM 405 CD GLN A 29 -4.965 11.191 -14.649 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.730 10.915 -15.575 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.977 12.070 -14.776 1.00 0.00 N ATOM 0 H GLN A 29 -4.685 9.730 -10.058 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.266 11.777 -10.695 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.176 10.573 -12.725 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.413 12.150 -12.777 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.184 10.643 -12.734 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.275 9.461 -13.430 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.367 12.269 -13.983 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.829 12.546 -15.666 1.00 0.00 H new ATOM 416 N GLN A 30 -7.339 11.158 -8.931 1.00 0.00 N ATOM 417 CA GLN A 30 -8.512 11.452 -8.114 1.00 0.00 C ATOM 418 C GLN A 30 -8.547 12.926 -7.724 1.00 0.00 C ATOM 419 O GLN A 30 -7.630 13.684 -8.040 1.00 0.00 O ATOM 420 CB GLN A 30 -8.516 10.580 -6.858 1.00 0.00 C ATOM 421 CG GLN A 30 -9.036 9.171 -7.098 1.00 0.00 C ATOM 422 CD GLN A 30 -9.011 8.318 -5.844 1.00 0.00 C ATOM 423 OE1 GLN A 30 -9.989 8.263 -5.098 1.00 0.00 O ATOM 424 NE2 GLN A 30 -7.890 7.648 -5.606 1.00 0.00 N ATOM 0 H GLN A 30 -6.557 10.752 -8.417 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.401 11.230 -8.705 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.502 10.522 -6.463 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.129 11.060 -6.095 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -10.057 9.224 -7.476 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.434 8.692 -7.871 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.104 7.723 -6.252 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.815 7.058 -4.777 1.00 0.00 H new ATOM 433 N SER A 31 -9.611 13.325 -7.034 1.00 0.00 N ATOM 434 CA SER A 31 -9.767 14.709 -6.604 1.00 0.00 C ATOM 435 C SER A 31 -9.623 14.828 -5.091 1.00 0.00 C ATOM 436 O SER A 31 -10.412 15.503 -4.430 1.00 0.00 O ATOM 437 CB SER A 31 -11.130 15.251 -7.042 1.00 0.00 C ATOM 438 OG SER A 31 -11.162 16.666 -6.979 1.00 0.00 O ATOM 0 H SER A 31 -10.377 12.709 -6.761 1.00 0.00 H new ATOM 0 HA SER A 31 -8.980 15.300 -7.074 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.344 14.925 -8.060 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.911 14.838 -6.404 1.00 0.00 H new ATOM 0 HG SER A 31 -10.953 16.958 -6.067 1.00 0.00 H new ATOM 444 N CYS A 32 -8.606 14.168 -4.547 1.00 0.00 N ATOM 445 CA CYS A 32 -8.354 14.196 -3.111 1.00 0.00 C ATOM 446 C CYS A 32 -6.872 13.991 -2.814 1.00 0.00 C ATOM 447 O CYS A 32 -6.254 13.045 -3.303 1.00 0.00 O ATOM 448 CB CYS A 32 -9.181 13.119 -2.406 1.00 0.00 C ATOM 449 SG CYS A 32 -10.829 13.680 -1.867 1.00 0.00 S ATOM 0 H CYS A 32 -7.942 13.606 -5.080 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.649 15.176 -2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.300 12.269 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.628 12.762 -1.537 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.270 14.585 -2.689 1.00 0.00 H new ATOM 454 N LYS A 33 -6.306 14.883 -2.008 1.00 0.00 N ATOM 455 CA LYS A 33 -4.897 14.802 -1.643 1.00 0.00 C ATOM 456 C LYS A 33 -4.635 13.590 -0.755 1.00 0.00 C ATOM 457 O LYS A 33 -3.709 12.817 -0.999 1.00 0.00 O ATOM 458 CB LYS A 33 -4.460 16.080 -0.924 1.00 0.00 C ATOM 459 CG LYS A 33 -3.950 17.160 -1.861 1.00 0.00 C ATOM 460 CD LYS A 33 -2.451 17.042 -2.085 1.00 0.00 C ATOM 461 CE LYS A 33 -1.918 18.201 -2.913 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.429 18.241 -2.918 1.00 0.00 N ATOM 0 H LYS A 33 -6.803 15.672 -1.594 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.316 14.692 -2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.302 16.473 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.677 15.834 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.468 17.088 -2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.181 18.141 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.939 17.015 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.230 16.101 -2.590 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.282 18.114 -3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.305 19.139 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.107 19.208 -2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.062 17.592 -2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.077 17.950 -3.852 1.00 0.00 H new ATOM 476 N ALA A 34 -5.458 13.429 0.276 1.00 0.00 N ATOM 477 CA ALA A 34 -5.317 12.309 1.199 1.00 0.00 C ATOM 478 C ALA A 34 -6.146 11.114 0.742 1.00 0.00 C ATOM 479 O ALA A 34 -6.741 10.410 1.559 1.00 0.00 O ATOM 480 CB ALA A 34 -5.722 12.729 2.605 1.00 0.00 C ATOM 0 H ALA A 34 -6.229 14.060 0.493 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.269 12.008 1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.612 11.883 3.283 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.084 13.547 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.761 13.058 2.601 1.00 0.00 H new ATOM 486 N ALA A 35 -6.182 10.891 -0.567 1.00 0.00 N ATOM 487 CA ALA A 35 -6.938 9.779 -1.131 1.00 0.00 C ATOM 488 C ALA A 35 -6.229 8.453 -0.886 1.00 0.00 C ATOM 489 O ALA A 35 -5.003 8.380 -0.814 1.00 0.00 O ATOM 490 CB ALA A 35 -7.159 9.993 -2.621 1.00 0.00 C ATOM 0 H ALA A 35 -5.697 11.465 -1.257 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.907 9.741 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.725 9.155 -3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.716 10.917 -2.777 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.195 10.060 -3.126 1.00 0.00 H new ATOM 496 N PRO A 36 -7.018 7.375 -0.752 1.00 0.00 N ATOM 497 CA PRO A 36 -6.486 6.030 -0.511 1.00 0.00 C ATOM 498 C PRO A 36 -5.758 5.468 -1.729 1.00 0.00 C ATOM 499 O PRO A 36 -5.797 6.052 -2.811 1.00 0.00 O ATOM 500 CB PRO A 36 -7.737 5.203 -0.209 1.00 0.00 C ATOM 501 CG PRO A 36 -8.846 5.928 -0.892 1.00 0.00 C ATOM 502 CD PRO A 36 -8.488 7.387 -0.826 1.00 0.00 C ATOM 0 HA PRO A 36 -5.748 6.021 0.291 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.639 4.185 -0.586 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.914 5.130 0.864 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.950 5.598 -1.926 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.799 5.737 -0.399 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.842 7.928 -1.704 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.930 7.870 0.045 1.00 0.00 H new ATOM 510 N GLY A 37 -5.095 4.331 -1.543 1.00 0.00 N ATOM 511 CA GLY A 37 -4.368 3.710 -2.634 1.00 0.00 C ATOM 512 C GLY A 37 -5.291 3.115 -3.681 1.00 0.00 C ATOM 513 O GLY A 37 -5.895 2.065 -3.462 1.00 0.00 O ATOM 0 H GLY A 37 -5.048 3.829 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.721 4.451 -3.103 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.721 2.927 -2.237 1.00 0.00 H new ATOM 517 N CYS A 38 -5.400 3.788 -4.821 1.00 0.00 N ATOM 518 CA CYS A 38 -6.257 3.323 -5.905 1.00 0.00 C ATOM 519 C CYS A 38 -6.001 1.848 -6.206 1.00 0.00 C ATOM 520 O CYS A 38 -6.924 1.099 -6.526 1.00 0.00 O ATOM 521 CB CYS A 38 -6.021 4.159 -7.165 1.00 0.00 C ATOM 522 SG CYS A 38 -4.268 4.318 -7.636 1.00 0.00 S ATOM 0 H CYS A 38 -4.905 4.658 -5.018 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.294 3.438 -5.589 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.569 3.710 -7.993 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.436 5.155 -7.010 1.00 0.00 H new ATOM 527 N THR A 39 -4.740 1.439 -6.100 1.00 0.00 N ATOM 528 CA THR A 39 -4.361 0.057 -6.361 1.00 0.00 C ATOM 529 C THR A 39 -4.250 -0.737 -5.064 1.00 0.00 C ATOM 530 O THR A 39 -3.993 -0.174 -4.000 1.00 0.00 O ATOM 531 CB THR A 39 -3.022 -0.026 -7.118 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.049 0.809 -6.483 1.00 0.00 O ATOM 533 CG2 THR A 39 -3.193 0.398 -8.569 1.00 0.00 C ATOM 0 H THR A 39 -3.964 2.046 -5.835 1.00 0.00 H new ATOM 0 HA THR A 39 -5.147 -0.374 -6.981 1.00 0.00 H new ATOM 0 HB THR A 39 -2.681 -1.061 -7.097 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.213 0.310 -6.370 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.234 0.331 -9.083 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.913 -0.258 -9.057 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.554 1.426 -8.608 1.00 0.00 H new ATOM 541 N LEU A 40 -4.443 -2.048 -5.160 1.00 0.00 N ATOM 542 CA LEU A 40 -4.362 -2.920 -3.994 1.00 0.00 C ATOM 543 C LEU A 40 -4.051 -4.355 -4.407 1.00 0.00 C ATOM 544 O LEU A 40 -3.999 -4.671 -5.595 1.00 0.00 O ATOM 545 CB LEU A 40 -5.675 -2.877 -3.209 1.00 0.00 C ATOM 546 CG LEU A 40 -6.786 -3.800 -3.707 1.00 0.00 C ATOM 547 CD1 LEU A 40 -7.872 -3.947 -2.654 1.00 0.00 C ATOM 548 CD2 LEU A 40 -7.372 -3.274 -5.010 1.00 0.00 C ATOM 0 H LEU A 40 -4.657 -2.530 -6.033 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.553 -2.561 -3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.462 -3.127 -2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.048 -1.853 -3.221 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.356 -4.784 -3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.654 -4.608 -3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.443 -4.370 -1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.299 -2.969 -2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.162 -3.944 -5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.785 -2.279 -4.847 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.589 -3.223 -5.767 1.00 0.00 H new ATOM 560 N TRP A 41 -3.846 -5.218 -3.419 1.00 0.00 N ATOM 561 CA TRP A 41 -3.543 -6.621 -3.680 1.00 0.00 C ATOM 562 C TRP A 41 -4.421 -7.168 -4.799 1.00 0.00 C ATOM 563 O TRP A 41 -5.593 -6.813 -4.910 1.00 0.00 O ATOM 564 CB TRP A 41 -3.736 -7.451 -2.409 1.00 0.00 C ATOM 565 CG TRP A 41 -5.167 -7.816 -2.151 1.00 0.00 C ATOM 566 CD1 TRP A 41 -5.929 -8.697 -2.864 1.00 0.00 C ATOM 567 CD2 TRP A 41 -6.005 -7.308 -1.109 1.00 0.00 C ATOM 568 NE1 TRP A 41 -7.192 -8.767 -2.327 1.00 0.00 N ATOM 569 CE2 TRP A 41 -7.264 -7.925 -1.249 1.00 0.00 C ATOM 570 CE3 TRP A 41 -5.817 -6.394 -0.069 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -8.325 -7.656 -0.389 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -6.871 -6.127 0.783 1.00 0.00 C ATOM 573 CH2 TRP A 41 -8.112 -6.756 0.620 1.00 0.00 C ATOM 0 H TRP A 41 -3.884 -4.972 -2.430 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.502 -6.690 -3.995 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.144 -8.363 -2.485 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -3.351 -6.892 -1.556 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -5.589 -9.256 -3.723 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -7.952 -9.351 -2.675 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.864 -5.905 0.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -9.282 -8.140 -0.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -6.736 -5.421 1.589 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -8.916 -6.526 1.304 1.00 0.00 H new ATOM 584 N GLU A 42 -3.845 -8.036 -5.627 1.00 0.00 N ATOM 585 CA GLU A 42 -4.577 -8.632 -6.738 1.00 0.00 C ATOM 586 C GLU A 42 -4.221 -10.107 -6.896 1.00 0.00 C ATOM 587 O GLU A 42 -3.076 -10.451 -7.188 1.00 0.00 O ATOM 588 CB GLU A 42 -4.277 -7.881 -8.037 1.00 0.00 C ATOM 589 CG GLU A 42 -5.038 -6.573 -8.174 1.00 0.00 C ATOM 590 CD GLU A 42 -6.492 -6.782 -8.551 1.00 0.00 C ATOM 591 OE1 GLU A 42 -6.780 -7.744 -9.293 1.00 0.00 O ATOM 592 OE2 GLU A 42 -7.342 -5.983 -8.105 1.00 0.00 O ATOM 0 H GLU A 42 -2.875 -8.341 -5.549 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.642 -8.555 -6.520 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.208 -7.677 -8.090 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.521 -8.524 -8.883 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.985 -6.026 -7.233 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.556 -5.954 -8.930 1.00 0.00 H new ATOM 599 N ALA A 43 -5.210 -10.973 -6.699 1.00 0.00 N ATOM 600 CA ALA A 43 -5.001 -12.410 -6.821 1.00 0.00 C ATOM 601 C ALA A 43 -4.862 -12.823 -8.283 1.00 0.00 C ATOM 602 O ALA A 43 -3.882 -13.460 -8.668 1.00 0.00 O ATOM 603 CB ALA A 43 -6.146 -13.168 -6.164 1.00 0.00 C ATOM 0 H ALA A 43 -6.163 -10.704 -6.454 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.072 -12.661 -6.309 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.977 -14.240 -6.263 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.198 -12.905 -5.108 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.085 -12.903 -6.651 1.00 0.00 H new ATOM 609 N TYR A 44 -5.850 -12.457 -9.092 1.00 0.00 N ATOM 610 CA TYR A 44 -5.839 -12.792 -10.512 1.00 0.00 C ATOM 611 C TYR A 44 -5.993 -11.539 -11.368 1.00 0.00 C ATOM 612 O TYR A 44 -6.948 -10.779 -11.211 1.00 0.00 O ATOM 613 CB TYR A 44 -6.959 -13.783 -10.831 1.00 0.00 C ATOM 614 CG TYR A 44 -6.566 -15.228 -10.625 1.00 0.00 C ATOM 615 CD1 TYR A 44 -6.257 -15.711 -9.358 1.00 0.00 C ATOM 616 CD2 TYR A 44 -6.503 -16.112 -11.695 1.00 0.00 C ATOM 617 CE1 TYR A 44 -5.897 -17.030 -9.165 1.00 0.00 C ATOM 618 CE2 TYR A 44 -6.144 -17.433 -11.510 1.00 0.00 C ATOM 619 CZ TYR A 44 -5.843 -17.888 -10.243 1.00 0.00 C ATOM 620 OH TYR A 44 -5.485 -19.202 -10.056 1.00 0.00 O ATOM 0 H TYR A 44 -6.668 -11.929 -8.789 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.879 -13.252 -10.744 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.822 -13.557 -10.204 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.272 -13.644 -11.866 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.299 -15.043 -8.510 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.739 -15.760 -12.689 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.659 -17.388 -8.174 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.099 -18.106 -12.353 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.498 -19.670 -10.917 1.00 0.00 H new ATOM 630 N SER A 45 -5.045 -11.331 -12.277 1.00 0.00 N ATOM 631 CA SER A 45 -5.072 -10.170 -13.158 1.00 0.00 C ATOM 632 C SER A 45 -5.816 -10.486 -14.452 1.00 0.00 C ATOM 633 O SER A 45 -5.621 -11.543 -15.050 1.00 0.00 O ATOM 634 CB SER A 45 -3.647 -9.710 -13.475 1.00 0.00 C ATOM 635 OG SER A 45 -2.994 -9.236 -12.310 1.00 0.00 O ATOM 0 H SER A 45 -4.249 -11.952 -12.422 1.00 0.00 H new ATOM 0 HA SER A 45 -5.600 -9.367 -12.643 1.00 0.00 H new ATOM 0 HB2 SER A 45 -3.081 -10.538 -13.902 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.675 -8.921 -14.227 1.00 0.00 H new ATOM 0 HG SER A 45 -2.085 -8.950 -12.538 1.00 0.00 H new ATOM 641 N GLY A 46 -6.670 -9.560 -14.878 1.00 0.00 N ATOM 642 CA GLY A 46 -7.431 -9.758 -16.098 1.00 0.00 C ATOM 643 C GLY A 46 -8.067 -8.477 -16.599 1.00 0.00 C ATOM 644 O GLY A 46 -8.511 -7.633 -15.820 1.00 0.00 O ATOM 0 H GLY A 46 -6.848 -8.677 -14.400 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.775 -10.161 -16.870 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.209 -10.501 -15.921 1.00 0.00 H new ATOM 648 N PRO A 47 -8.116 -8.317 -17.930 1.00 0.00 N ATOM 649 CA PRO A 47 -8.699 -7.132 -18.564 1.00 0.00 C ATOM 650 C PRO A 47 -10.215 -7.074 -18.403 1.00 0.00 C ATOM 651 O PRO A 47 -10.957 -7.593 -19.236 1.00 0.00 O ATOM 652 CB PRO A 47 -8.323 -7.297 -20.039 1.00 0.00 C ATOM 653 CG PRO A 47 -8.147 -8.764 -20.222 1.00 0.00 C ATOM 654 CD PRO A 47 -7.606 -9.282 -18.918 1.00 0.00 C ATOM 0 HA PRO A 47 -8.331 -6.208 -18.117 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.103 -6.907 -20.693 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.408 -6.755 -20.277 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -9.094 -9.243 -20.469 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.460 -8.975 -21.041 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -7.957 -10.293 -18.711 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.517 -9.317 -18.920 1.00 0.00 H new ATOM 662 N SER A 48 -10.667 -6.439 -17.326 1.00 0.00 N ATOM 663 CA SER A 48 -12.094 -6.317 -17.054 1.00 0.00 C ATOM 664 C SER A 48 -12.643 -5.006 -17.611 1.00 0.00 C ATOM 665 O SER A 48 -11.957 -3.984 -17.613 1.00 0.00 O ATOM 666 CB SER A 48 -12.357 -6.395 -15.549 1.00 0.00 C ATOM 667 OG SER A 48 -13.730 -6.625 -15.282 1.00 0.00 O ATOM 0 H SER A 48 -10.066 -6.001 -16.628 1.00 0.00 H new ATOM 0 HA SER A 48 -12.605 -7.144 -17.548 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.760 -7.196 -15.113 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.041 -5.467 -15.073 1.00 0.00 H new ATOM 0 HG SER A 48 -13.871 -6.672 -14.313 1.00 0.00 H new ATOM 673 N SER A 49 -13.885 -5.045 -18.083 1.00 0.00 N ATOM 674 CA SER A 49 -14.526 -3.862 -18.646 1.00 0.00 C ATOM 675 C SER A 49 -16.041 -3.940 -18.490 1.00 0.00 C ATOM 676 O SER A 49 -16.689 -4.830 -19.038 1.00 0.00 O ATOM 677 CB SER A 49 -14.162 -3.714 -20.125 1.00 0.00 C ATOM 678 OG SER A 49 -12.810 -3.318 -20.279 1.00 0.00 O ATOM 0 H SER A 49 -14.467 -5.882 -18.087 1.00 0.00 H new ATOM 0 HA SER A 49 -14.166 -2.989 -18.101 1.00 0.00 H new ATOM 0 HB2 SER A 49 -14.328 -4.660 -20.640 1.00 0.00 H new ATOM 0 HB3 SER A 49 -14.816 -2.977 -20.592 1.00 0.00 H new ATOM 0 HG SER A 49 -12.363 -3.334 -19.407 1.00 0.00 H new ATOM 684 N GLY A 50 -16.601 -2.997 -17.736 1.00 0.00 N ATOM 685 CA GLY A 50 -18.035 -2.976 -17.520 1.00 0.00 C ATOM 686 C GLY A 50 -18.524 -1.639 -17.000 1.00 0.00 C ATOM 687 O GLY A 50 -18.531 -1.434 -15.786 1.00 0.00 O ATOM 0 H GLY A 50 -16.086 -2.248 -17.272 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -18.544 -3.206 -18.456 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -18.304 -3.759 -16.810 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.297 6.329 -7.285 1.00 0.00 ZN