USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=15 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+ -112:sc= 0.0871 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.063 USER MOD Single : A 8 ASN : amide:sc= -0.622 X(o=-0.62,f=-0.83!) USER MOD Single : A 10 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.046) 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+ -149:sc= 0 (180deg=-0.195) USER MOD Single : A 29 GLN : amide:sc= -2.65! C(o=-2.6!,f=-5.9!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.2 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 143:sc= 1.04 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.924 21.451 17.355 1.00 0.00 N ATOM 2 CA GLY A 1 1.594 20.078 17.687 1.00 0.00 C ATOM 3 C GLY A 1 2.320 19.590 18.925 1.00 0.00 C ATOM 4 O GLY A 1 3.261 20.231 19.394 1.00 0.00 O ATOM 0 H1 GLY A 1 1.090 22.054 17.504 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.701 21.778 17.964 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.218 21.506 16.359 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.519 19.994 17.843 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.845 19.433 16.845 1.00 0.00 H new ATOM 8 N SER A 2 1.882 18.454 19.457 1.00 0.00 N ATOM 9 CA SER A 2 2.493 17.884 20.652 1.00 0.00 C ATOM 10 C SER A 2 3.003 16.472 20.380 1.00 0.00 C ATOM 11 O SER A 2 2.766 15.909 19.311 1.00 0.00 O ATOM 12 CB SER A 2 1.486 17.862 21.805 1.00 0.00 C ATOM 13 OG SER A 2 1.486 19.094 22.505 1.00 0.00 O ATOM 0 H SER A 2 1.106 17.910 19.080 1.00 0.00 H new ATOM 0 HA SER A 2 3.340 18.510 20.931 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.488 17.661 21.416 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.731 17.051 22.490 1.00 0.00 H new ATOM 0 HG SER A 2 0.834 19.055 23.235 1.00 0.00 H new ATOM 19 N SER A 3 3.704 15.904 21.357 1.00 0.00 N ATOM 20 CA SER A 3 4.252 14.560 21.223 1.00 0.00 C ATOM 21 C SER A 3 3.229 13.617 20.594 1.00 0.00 C ATOM 22 O SER A 3 2.157 13.387 21.150 1.00 0.00 O ATOM 23 CB SER A 3 4.683 14.023 22.590 1.00 0.00 C ATOM 24 OG SER A 3 5.887 14.633 23.019 1.00 0.00 O ATOM 0 H SER A 3 3.905 16.354 22.250 1.00 0.00 H new ATOM 0 HA SER A 3 5.123 14.613 20.570 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.897 14.208 23.322 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.818 12.943 22.534 1.00 0.00 H new ATOM 0 HG SER A 3 6.141 14.275 23.895 1.00 0.00 H new ATOM 30 N GLY A 4 3.572 13.076 19.429 1.00 0.00 N ATOM 31 CA GLY A 4 2.675 12.164 18.742 1.00 0.00 C ATOM 32 C GLY A 4 3.103 10.717 18.878 1.00 0.00 C ATOM 33 O GLY A 4 4.269 10.384 18.663 1.00 0.00 O ATOM 0 H GLY A 4 4.454 13.253 18.949 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.668 12.281 19.141 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.632 12.429 17.686 1.00 0.00 H new ATOM 37 N SER A 5 2.159 9.852 19.237 1.00 0.00 N ATOM 38 CA SER A 5 2.446 8.433 19.406 1.00 0.00 C ATOM 39 C SER A 5 1.696 7.600 18.372 1.00 0.00 C ATOM 40 O SER A 5 0.501 7.340 18.515 1.00 0.00 O ATOM 41 CB SER A 5 2.065 7.979 20.817 1.00 0.00 C ATOM 42 OG SER A 5 2.059 6.566 20.913 1.00 0.00 O ATOM 0 H SER A 5 1.189 10.110 19.416 1.00 0.00 H new ATOM 0 HA SER A 5 3.516 8.284 19.260 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.770 8.393 21.538 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.080 8.368 21.074 1.00 0.00 H new ATOM 0 HG SER A 5 1.814 6.301 21.824 1.00 0.00 H new ATOM 48 N SER A 6 2.405 7.184 17.327 1.00 0.00 N ATOM 49 CA SER A 6 1.808 6.384 16.265 1.00 0.00 C ATOM 50 C SER A 6 1.519 4.967 16.751 1.00 0.00 C ATOM 51 O SER A 6 0.392 4.483 16.655 1.00 0.00 O ATOM 52 CB SER A 6 2.733 6.340 15.048 1.00 0.00 C ATOM 53 OG SER A 6 4.030 5.898 15.408 1.00 0.00 O ATOM 0 H SER A 6 3.395 7.389 17.194 1.00 0.00 H new ATOM 0 HA SER A 6 0.866 6.851 15.978 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.315 5.674 14.294 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.795 7.331 14.599 1.00 0.00 H new ATOM 0 HG SER A 6 4.601 5.877 14.612 1.00 0.00 H new ATOM 59 N GLY A 7 2.548 4.305 17.272 1.00 0.00 N ATOM 60 CA GLY A 7 2.386 2.950 17.765 1.00 0.00 C ATOM 61 C GLY A 7 2.968 1.916 16.821 1.00 0.00 C ATOM 62 O GLY A 7 4.171 1.909 16.565 1.00 0.00 O ATOM 0 H GLY A 7 3.491 4.683 17.361 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.868 2.861 18.739 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.326 2.745 17.914 1.00 0.00 H new ATOM 66 N ASN A 8 2.112 1.040 16.305 1.00 0.00 N ATOM 67 CA ASN A 8 2.549 -0.004 15.385 1.00 0.00 C ATOM 68 C ASN A 8 2.882 0.581 14.016 1.00 0.00 C ATOM 69 O ASN A 8 2.239 1.517 13.540 1.00 0.00 O ATOM 70 CB ASN A 8 1.465 -1.075 15.245 1.00 0.00 C ATOM 71 CG ASN A 8 0.081 -0.478 15.075 1.00 0.00 C ATOM 72 OD1 ASN A 8 -0.072 0.625 14.549 1.00 0.00 O ATOM 73 ND2 ASN A 8 -0.936 -1.206 15.521 1.00 0.00 N ATOM 0 H ASN A 8 1.112 1.032 16.508 1.00 0.00 H new ATOM 0 HA ASN A 8 3.451 -0.460 15.794 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.692 -1.708 14.388 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.475 -1.716 16.126 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.890 -0.856 15.434 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.763 -2.115 15.950 1.00 0.00 H new ATOM 80 N PRO A 9 3.911 0.018 13.366 1.00 0.00 N ATOM 81 CA PRO A 9 4.353 0.465 12.043 1.00 0.00 C ATOM 82 C PRO A 9 3.348 0.122 10.948 1.00 0.00 C ATOM 83 O PRO A 9 2.794 -0.977 10.924 1.00 0.00 O ATOM 84 CB PRO A 9 5.660 -0.300 11.826 1.00 0.00 C ATOM 85 CG PRO A 9 5.531 -1.517 12.676 1.00 0.00 C ATOM 86 CD PRO A 9 4.723 -1.101 13.874 1.00 0.00 C ATOM 0 HA PRO A 9 4.465 1.548 11.997 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.796 -0.562 10.777 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.523 0.298 12.119 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.037 -2.322 12.132 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.511 -1.889 12.976 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.099 -1.916 14.241 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.361 -0.791 14.701 1.00 0.00 H new ATOM 94 N HIS A 10 3.116 1.069 10.045 1.00 0.00 N ATOM 95 CA HIS A 10 2.176 0.866 8.948 1.00 0.00 C ATOM 96 C HIS A 10 2.770 -0.061 7.890 1.00 0.00 C ATOM 97 O HIS A 10 3.777 0.264 7.260 1.00 0.00 O ATOM 98 CB HIS A 10 1.801 2.206 8.315 1.00 0.00 C ATOM 99 CG HIS A 10 0.702 2.922 9.039 1.00 0.00 C ATOM 100 ND1 HIS A 10 0.481 4.278 8.918 1.00 0.00 N ATOM 101 CD2 HIS A 10 -0.241 2.463 9.895 1.00 0.00 C ATOM 102 CE1 HIS A 10 -0.550 4.623 9.670 1.00 0.00 C ATOM 103 NE2 HIS A 10 -1.006 3.539 10.272 1.00 0.00 N ATOM 0 H HIS A 10 3.566 1.984 10.051 1.00 0.00 H new ATOM 0 HA HIS A 10 1.278 0.400 9.353 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.683 2.845 8.287 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.496 2.038 7.282 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.368 1.441 10.221 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.951 5.620 9.774 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.798 3.507 10.913 1.00 0.00 H new ATOM 111 N LEU A 11 2.140 -1.214 7.702 1.00 0.00 N ATOM 112 CA LEU A 11 2.605 -2.189 6.720 1.00 0.00 C ATOM 113 C LEU A 11 1.532 -2.460 5.670 1.00 0.00 C ATOM 114 O LEU A 11 1.817 -2.498 4.472 1.00 0.00 O ATOM 115 CB LEU A 11 2.996 -3.495 7.415 1.00 0.00 C ATOM 116 CG LEU A 11 3.378 -4.656 6.496 1.00 0.00 C ATOM 117 CD1 LEU A 11 4.865 -4.619 6.180 1.00 0.00 C ATOM 118 CD2 LEU A 11 2.999 -5.986 7.131 1.00 0.00 C ATOM 0 H LEU A 11 1.306 -1.498 8.216 1.00 0.00 H new ATOM 0 HA LEU A 11 3.480 -1.774 6.219 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.836 -3.292 8.079 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.163 -3.813 8.042 1.00 0.00 H new ATOM 0 HG LEU A 11 2.826 -4.552 5.562 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.119 -5.453 5.525 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.108 -3.680 5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.436 -4.698 7.105 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.278 -6.801 6.463 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.523 -6.099 8.080 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.923 -6.012 7.306 1.00 0.00 H new ATOM 130 N LEU A 12 0.298 -2.645 6.127 1.00 0.00 N ATOM 131 CA LEU A 12 -0.818 -2.910 5.226 1.00 0.00 C ATOM 132 C LEU A 12 -1.590 -1.629 4.924 1.00 0.00 C ATOM 133 O LEU A 12 -2.467 -1.225 5.688 1.00 0.00 O ATOM 134 CB LEU A 12 -1.757 -3.951 5.839 1.00 0.00 C ATOM 135 CG LEU A 12 -3.153 -4.043 5.220 1.00 0.00 C ATOM 136 CD1 LEU A 12 -3.079 -4.632 3.820 1.00 0.00 C ATOM 137 CD2 LEU A 12 -4.073 -4.872 6.103 1.00 0.00 C ATOM 0 H LEU A 12 0.045 -2.616 7.115 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.414 -3.298 4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.282 -4.929 5.762 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.866 -3.732 6.901 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.564 -3.036 5.146 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.082 -4.690 3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.455 -3.997 3.191 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.648 -5.632 3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.062 -4.927 5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.666 -5.878 6.210 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.151 -4.406 7.085 1.00 0.00 H new ATOM 149 N VAL A 13 -1.258 -0.994 3.803 1.00 0.00 N ATOM 150 CA VAL A 13 -1.921 0.239 3.398 1.00 0.00 C ATOM 151 C VAL A 13 -1.830 0.441 1.890 1.00 0.00 C ATOM 152 O VAL A 13 -0.744 0.406 1.312 1.00 0.00 O ATOM 153 CB VAL A 13 -1.313 1.463 4.108 1.00 0.00 C ATOM 154 CG1 VAL A 13 0.145 1.642 3.708 1.00 0.00 C ATOM 155 CG2 VAL A 13 -2.117 2.715 3.793 1.00 0.00 C ATOM 0 H VAL A 13 -0.534 -1.314 3.160 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.968 0.145 3.686 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.353 1.294 5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.558 2.511 4.219 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.711 0.753 3.988 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.211 1.789 2.630 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.673 3.570 4.303 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.111 2.890 2.717 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.144 2.583 4.133 1.00 0.00 H new ATOM 165 N LYS A 14 -2.978 0.656 1.257 1.00 0.00 N ATOM 166 CA LYS A 14 -3.030 0.866 -0.185 1.00 0.00 C ATOM 167 C LYS A 14 -1.935 1.828 -0.634 1.00 0.00 C ATOM 168 O LYS A 14 -1.591 2.770 0.081 1.00 0.00 O ATOM 169 CB LYS A 14 -4.401 1.412 -0.593 1.00 0.00 C ATOM 170 CG LYS A 14 -5.419 0.328 -0.902 1.00 0.00 C ATOM 171 CD LYS A 14 -6.840 0.824 -0.698 1.00 0.00 C ATOM 172 CE LYS A 14 -7.297 0.631 0.740 1.00 0.00 C ATOM 173 NZ LYS A 14 -8.782 0.646 0.856 1.00 0.00 N ATOM 0 H LYS A 14 -3.886 0.689 1.720 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.868 -0.095 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.785 2.042 0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.283 2.049 -1.470 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.294 -0.007 -1.932 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.238 -0.535 -0.262 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.899 1.880 -0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.513 0.290 -1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.912 -0.316 1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.876 1.419 1.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.054 0.512 1.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.147 1.559 0.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.183 -0.122 0.281 1.00 0.00 H new ATOM 187 N TYR A 15 -1.392 1.586 -1.822 1.00 0.00 N ATOM 188 CA TYR A 15 -0.334 2.430 -2.365 1.00 0.00 C ATOM 189 C TYR A 15 -0.776 3.084 -3.670 1.00 0.00 C ATOM 190 O TYR A 15 -1.849 2.785 -4.196 1.00 0.00 O ATOM 191 CB TYR A 15 0.934 1.608 -2.598 1.00 0.00 C ATOM 192 CG TYR A 15 0.803 0.594 -3.711 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.069 0.943 -5.030 1.00 0.00 C ATOM 194 CD2 TYR A 15 0.412 -0.713 -3.446 1.00 0.00 C ATOM 195 CE1 TYR A 15 0.949 0.019 -6.051 1.00 0.00 C ATOM 196 CE2 TYR A 15 0.291 -1.643 -4.461 1.00 0.00 C ATOM 197 CZ TYR A 15 0.561 -1.271 -5.761 1.00 0.00 C ATOM 198 OH TYR A 15 0.441 -2.195 -6.774 1.00 0.00 O ATOM 0 H TYR A 15 -1.667 0.812 -2.427 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.122 3.215 -1.639 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.757 2.284 -2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.196 1.090 -1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.374 1.953 -5.261 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.199 -1.007 -2.429 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.158 0.307 -7.071 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.013 -2.655 -4.237 1.00 0.00 H new ATOM 0 HH TYR A 15 0.160 -3.056 -6.400 1.00 0.00 H new ATOM 208 N HIS A 16 0.059 3.979 -4.188 1.00 0.00 N ATOM 209 CA HIS A 16 -0.244 4.677 -5.433 1.00 0.00 C ATOM 210 C HIS A 16 0.808 4.373 -6.496 1.00 0.00 C ATOM 211 O HIS A 16 1.994 4.640 -6.301 1.00 0.00 O ATOM 212 CB HIS A 16 -0.323 6.184 -5.192 1.00 0.00 C ATOM 213 CG HIS A 16 -1.670 6.646 -4.726 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.820 6.481 -5.468 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.045 7.271 -3.585 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.846 6.985 -4.804 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.402 7.469 -3.658 1.00 0.00 N ATOM 0 H HIS A 16 0.950 4.238 -3.765 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.211 4.324 -5.793 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.425 6.465 -4.451 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.068 6.705 -6.115 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.398 7.560 -2.770 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.872 6.999 -5.141 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.975 7.917 -2.943 1.00 0.00 H new ATOM 225 N SER A 17 0.367 3.815 -7.617 1.00 0.00 N ATOM 226 CA SER A 17 1.271 3.472 -8.709 1.00 0.00 C ATOM 227 C SER A 17 1.548 4.688 -9.587 1.00 0.00 C ATOM 228 O SER A 17 1.547 4.595 -10.814 1.00 0.00 O ATOM 229 CB SER A 17 0.680 2.341 -9.553 1.00 0.00 C ATOM 230 OG SER A 17 1.702 1.589 -10.183 1.00 0.00 O ATOM 0 H SER A 17 -0.612 3.590 -7.794 1.00 0.00 H new ATOM 0 HA SER A 17 2.214 3.137 -8.276 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.079 1.687 -8.921 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.012 2.757 -10.307 1.00 0.00 H new ATOM 0 HG SER A 17 1.299 0.871 -10.715 1.00 0.00 H new ATOM 236 N GLY A 18 1.786 5.830 -8.949 1.00 0.00 N ATOM 237 CA GLY A 18 2.061 7.049 -9.688 1.00 0.00 C ATOM 238 C GLY A 18 2.502 8.185 -8.786 1.00 0.00 C ATOM 239 O GLY A 18 2.942 7.959 -7.660 1.00 0.00 O ATOM 0 H GLY A 18 1.793 5.933 -7.934 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.837 6.854 -10.428 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.167 7.349 -10.235 1.00 0.00 H new ATOM 243 N PHE A 19 2.383 9.412 -9.284 1.00 0.00 N ATOM 244 CA PHE A 19 2.775 10.589 -8.516 1.00 0.00 C ATOM 245 C PHE A 19 1.687 11.657 -8.565 1.00 0.00 C ATOM 246 O PHE A 19 0.739 11.559 -9.346 1.00 0.00 O ATOM 247 CB PHE A 19 4.089 11.159 -9.054 1.00 0.00 C ATOM 248 CG PHE A 19 5.280 10.288 -8.772 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.780 10.169 -7.486 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.899 9.587 -9.795 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.877 9.369 -7.225 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.994 8.784 -9.540 1.00 0.00 C ATOM 253 CZ PHE A 19 7.483 8.674 -8.253 1.00 0.00 C ATOM 0 H PHE A 19 2.019 9.617 -10.214 1.00 0.00 H new ATOM 0 HA PHE A 19 2.915 10.286 -7.478 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.000 11.302 -10.131 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.256 12.143 -8.615 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.308 10.707 -6.678 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.521 9.669 -10.803 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.260 9.288 -6.218 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.467 8.243 -10.346 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.338 8.046 -8.051 1.00 0.00 H new ATOM 263 N PHE A 20 1.829 12.677 -7.726 1.00 0.00 N ATOM 264 CA PHE A 20 0.858 13.764 -7.671 1.00 0.00 C ATOM 265 C PHE A 20 1.390 15.005 -8.381 1.00 0.00 C ATOM 266 O PHE A 20 2.230 15.729 -7.845 1.00 0.00 O ATOM 267 CB PHE A 20 0.519 14.100 -6.218 1.00 0.00 C ATOM 268 CG PHE A 20 -0.502 15.193 -6.078 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.854 14.895 -6.042 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.109 16.518 -5.983 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.796 15.898 -5.912 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.046 17.526 -5.853 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.392 17.215 -5.819 1.00 0.00 C ATOM 0 H PHE A 20 2.608 12.774 -7.074 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.047 13.435 -8.181 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.149 13.202 -5.723 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.431 14.397 -5.700 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.176 13.867 -6.116 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.942 16.766 -6.011 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.847 15.652 -5.883 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.727 18.555 -5.778 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.126 18.001 -5.720 1.00 0.00 H new ATOM 283 N VAL A 21 0.896 15.244 -9.592 1.00 0.00 N ATOM 284 CA VAL A 21 1.320 16.397 -10.376 1.00 0.00 C ATOM 285 C VAL A 21 0.122 17.218 -10.840 1.00 0.00 C ATOM 286 O VAL A 21 -0.940 16.670 -11.140 1.00 0.00 O ATOM 287 CB VAL A 21 2.142 15.968 -11.607 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.585 17.185 -12.404 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.340 15.133 -11.182 1.00 0.00 C ATOM 0 H VAL A 21 0.202 14.654 -10.051 1.00 0.00 H new ATOM 0 HA VAL A 21 1.945 17.008 -9.725 1.00 0.00 H new ATOM 0 HB VAL A 21 1.510 15.354 -12.249 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.164 16.862 -13.269 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.708 17.739 -12.740 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.201 17.828 -11.775 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.909 14.839 -12.064 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.976 15.720 -10.519 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.995 14.241 -10.659 1.00 0.00 H new ATOM 299 N ASP A 22 0.298 18.533 -10.896 1.00 0.00 N ATOM 300 CA ASP A 22 -0.768 19.431 -11.325 1.00 0.00 C ATOM 301 C ASP A 22 -1.960 19.351 -10.376 1.00 0.00 C ATOM 302 O ASP A 22 -3.108 19.286 -10.811 1.00 0.00 O ATOM 303 CB ASP A 22 -1.211 19.087 -12.749 1.00 0.00 C ATOM 304 CG ASP A 22 -0.362 19.775 -13.800 1.00 0.00 C ATOM 305 OD1 ASP A 22 0.853 19.943 -13.565 1.00 0.00 O ATOM 306 OD2 ASP A 22 -0.913 20.146 -14.859 1.00 0.00 O ATOM 0 H ASP A 22 1.170 19.002 -10.649 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.380 20.450 -11.309 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.158 18.008 -12.892 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.254 19.376 -12.882 1.00 0.00 H new ATOM 311 N GLY A 23 -1.676 19.355 -9.077 1.00 0.00 N ATOM 312 CA GLY A 23 -2.735 19.283 -8.087 1.00 0.00 C ATOM 313 C GLY A 23 -3.646 18.090 -8.299 1.00 0.00 C ATOM 314 O GLY A 23 -4.863 18.193 -8.142 1.00 0.00 O ATOM 0 H GLY A 23 -0.733 19.407 -8.693 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.295 19.228 -7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.326 20.198 -8.124 1.00 0.00 H new ATOM 318 N LYS A 24 -3.058 16.954 -8.660 1.00 0.00 N ATOM 319 CA LYS A 24 -3.824 15.737 -8.896 1.00 0.00 C ATOM 320 C LYS A 24 -2.898 14.551 -9.146 1.00 0.00 C ATOM 321 O LYS A 24 -1.723 14.726 -9.469 1.00 0.00 O ATOM 322 CB LYS A 24 -4.764 15.923 -10.089 1.00 0.00 C ATOM 323 CG LYS A 24 -5.881 14.897 -10.150 1.00 0.00 C ATOM 324 CD LYS A 24 -7.084 15.425 -10.915 1.00 0.00 C ATOM 325 CE LYS A 24 -6.929 15.207 -12.413 1.00 0.00 C ATOM 326 NZ LYS A 24 -6.191 16.326 -13.063 1.00 0.00 N ATOM 0 H LYS A 24 -2.052 16.852 -8.795 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.416 15.532 -8.004 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.201 16.921 -10.044 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.183 15.870 -11.010 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.515 13.988 -10.628 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.183 14.626 -9.138 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.987 14.926 -10.565 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.208 16.489 -10.712 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.400 14.271 -12.591 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.914 15.108 -12.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.530 16.445 -14.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.353 17.204 -12.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.174 16.111 -13.074 1.00 0.00 H new ATOM 340 N PHE A 25 -3.435 13.344 -8.998 1.00 0.00 N ATOM 341 CA PHE A 25 -2.657 12.130 -9.208 1.00 0.00 C ATOM 342 C PHE A 25 -2.539 11.810 -10.695 1.00 0.00 C ATOM 343 O PHE A 25 -3.171 12.456 -11.532 1.00 0.00 O ATOM 344 CB PHE A 25 -3.299 10.952 -8.471 1.00 0.00 C ATOM 345 CG PHE A 25 -3.124 11.011 -6.980 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.929 10.625 -6.394 1.00 0.00 C ATOM 347 CD2 PHE A 25 -4.154 11.451 -6.165 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.764 10.678 -5.023 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.995 11.507 -4.793 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.799 11.119 -4.222 1.00 0.00 C ATOM 0 H PHE A 25 -4.407 13.181 -8.733 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.656 12.297 -8.809 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.364 10.925 -8.703 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.868 10.022 -8.843 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.117 10.279 -7.016 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.092 11.754 -6.607 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.827 10.375 -4.579 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.805 11.854 -4.168 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.673 11.160 -3.150 1.00 0.00 H new ATOM 360 N LEU A 26 -1.726 10.810 -11.017 1.00 0.00 N ATOM 361 CA LEU A 26 -1.524 10.403 -12.403 1.00 0.00 C ATOM 362 C LEU A 26 -1.850 8.925 -12.589 1.00 0.00 C ATOM 363 O LEU A 26 -2.125 8.475 -13.703 1.00 0.00 O ATOM 364 CB LEU A 26 -0.081 10.678 -12.830 1.00 0.00 C ATOM 365 CG LEU A 26 0.466 12.067 -12.499 1.00 0.00 C ATOM 366 CD1 LEU A 26 1.932 12.171 -12.887 1.00 0.00 C ATOM 367 CD2 LEU A 26 -0.351 13.142 -13.202 1.00 0.00 C ATOM 0 H LEU A 26 -1.196 10.266 -10.337 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.199 10.986 -13.030 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.563 9.935 -12.360 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.008 10.528 -13.907 1.00 0.00 H new ATOM 0 HG LEU A 26 0.385 12.221 -11.423 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.303 13.167 -12.644 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.507 11.425 -12.338 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.038 11.996 -13.958 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.052 14.124 -12.956 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.302 12.990 -14.280 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.389 13.083 -12.874 1.00 0.00 H new ATOM 379 N CYS A 27 -1.818 8.175 -11.494 1.00 0.00 N ATOM 380 CA CYS A 27 -2.112 6.747 -11.535 1.00 0.00 C ATOM 381 C CYS A 27 -3.615 6.498 -11.457 1.00 0.00 C ATOM 382 O CYS A 27 -4.137 5.574 -12.081 1.00 0.00 O ATOM 383 CB CYS A 27 -1.405 6.026 -10.386 1.00 0.00 C ATOM 384 SG CYS A 27 -1.649 6.804 -8.758 1.00 0.00 S ATOM 0 H CYS A 27 -1.591 8.532 -10.566 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.745 6.354 -12.483 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.762 4.997 -10.342 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.337 5.984 -10.600 1.00 0.00 H new ATOM 389 N CYS A 28 -4.308 7.331 -10.686 1.00 0.00 N ATOM 390 CA CYS A 28 -5.751 7.202 -10.525 1.00 0.00 C ATOM 391 C CYS A 28 -6.457 8.503 -10.897 1.00 0.00 C ATOM 392 O CYS A 28 -7.646 8.506 -11.217 1.00 0.00 O ATOM 393 CB CYS A 28 -6.093 6.817 -9.084 1.00 0.00 C ATOM 394 SG CYS A 28 -5.088 7.673 -7.828 1.00 0.00 S ATOM 0 H CYS A 28 -3.893 8.102 -10.163 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.098 6.416 -11.195 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.146 7.034 -8.901 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.964 5.741 -8.966 1.00 0.00 H new ATOM 399 N GLN A 29 -5.718 9.607 -10.851 1.00 0.00 N ATOM 400 CA GLN A 29 -6.273 10.913 -11.181 1.00 0.00 C ATOM 401 C GLN A 29 -7.382 11.296 -10.207 1.00 0.00 C ATOM 402 O GLN A 29 -8.405 11.851 -10.605 1.00 0.00 O ATOM 403 CB GLN A 29 -6.813 10.914 -12.613 1.00 0.00 C ATOM 404 CG GLN A 29 -5.777 10.522 -13.654 1.00 0.00 C ATOM 405 CD GLN A 29 -4.909 11.689 -14.082 1.00 0.00 C ATOM 406 OE1 GLN A 29 -5.266 12.851 -13.879 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.761 11.387 -14.676 1.00 0.00 N ATOM 0 H GLN A 29 -4.733 9.622 -10.588 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.474 11.650 -11.100 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.656 10.226 -12.675 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.194 11.908 -12.848 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.144 9.732 -13.251 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.283 10.111 -14.528 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.505 10.411 -14.824 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.135 12.131 -14.984 1.00 0.00 H new ATOM 416 N GLN A 30 -7.171 10.994 -8.929 1.00 0.00 N ATOM 417 CA GLN A 30 -8.154 11.307 -7.899 1.00 0.00 C ATOM 418 C GLN A 30 -8.132 12.793 -7.557 1.00 0.00 C ATOM 419 O GLN A 30 -7.073 13.420 -7.540 1.00 0.00 O ATOM 420 CB GLN A 30 -7.885 10.479 -6.642 1.00 0.00 C ATOM 421 CG GLN A 30 -7.891 8.978 -6.888 1.00 0.00 C ATOM 422 CD GLN A 30 -9.275 8.372 -6.766 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.268 8.974 -7.177 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.348 7.174 -6.197 1.00 0.00 N ATOM 0 H GLN A 30 -6.329 10.534 -8.583 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.142 11.058 -8.287 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.919 10.767 -6.227 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.638 10.719 -5.891 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.496 8.775 -7.884 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.223 8.494 -6.176 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.499 6.712 -5.871 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.253 6.716 -6.086 1.00 0.00 H new ATOM 433 N SER A 31 -9.307 13.351 -7.288 1.00 0.00 N ATOM 434 CA SER A 31 -9.423 14.765 -6.950 1.00 0.00 C ATOM 435 C SER A 31 -8.801 15.052 -5.588 1.00 0.00 C ATOM 436 O SER A 31 -7.953 15.934 -5.452 1.00 0.00 O ATOM 437 CB SER A 31 -10.892 15.192 -6.954 1.00 0.00 C ATOM 438 OG SER A 31 -11.636 14.470 -5.989 1.00 0.00 O ATOM 0 H SER A 31 -10.193 12.846 -7.297 1.00 0.00 H new ATOM 0 HA SER A 31 -8.883 15.339 -7.703 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.964 16.260 -6.748 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.319 15.028 -7.944 1.00 0.00 H new ATOM 0 HG SER A 31 -12.571 14.763 -6.011 1.00 0.00 H new ATOM 444 N CYS A 32 -9.228 14.299 -4.579 1.00 0.00 N ATOM 445 CA CYS A 32 -8.715 14.471 -3.226 1.00 0.00 C ATOM 446 C CYS A 32 -7.206 14.253 -3.184 1.00 0.00 C ATOM 447 O CYS A 32 -6.647 13.534 -4.014 1.00 0.00 O ATOM 448 CB CYS A 32 -9.407 13.498 -2.269 1.00 0.00 C ATOM 449 SG CYS A 32 -11.173 13.853 -1.995 1.00 0.00 S ATOM 0 H CYS A 32 -9.928 13.564 -4.674 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.926 15.493 -2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.308 12.486 -2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.890 13.519 -1.310 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.670 12.976 -1.174 1.00 0.00 H new ATOM 454 N LYS A 33 -6.550 14.880 -2.214 1.00 0.00 N ATOM 455 CA LYS A 33 -5.104 14.756 -2.062 1.00 0.00 C ATOM 456 C LYS A 33 -4.751 13.566 -1.174 1.00 0.00 C ATOM 457 O LYS A 33 -4.035 12.659 -1.594 1.00 0.00 O ATOM 458 CB LYS A 33 -4.520 16.040 -1.468 1.00 0.00 C ATOM 459 CG LYS A 33 -3.010 16.138 -1.595 1.00 0.00 C ATOM 460 CD LYS A 33 -2.524 17.562 -1.388 1.00 0.00 C ATOM 461 CE LYS A 33 -2.533 18.349 -2.690 1.00 0.00 C ATOM 462 NZ LYS A 33 -1.556 19.473 -2.666 1.00 0.00 N ATOM 0 H LYS A 33 -6.996 15.480 -1.520 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.673 14.592 -3.049 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.974 16.898 -1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.792 16.099 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.539 15.482 -0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.703 15.788 -2.581 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.158 18.061 -0.656 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.514 17.547 -0.978 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.298 17.682 -3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.534 18.742 -2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.593 19.984 -3.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.794 20.124 -1.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.598 19.097 -2.520 1.00 0.00 H new ATOM 476 N ALA A 34 -5.259 13.579 0.054 1.00 0.00 N ATOM 477 CA ALA A 34 -5.000 12.500 0.999 1.00 0.00 C ATOM 478 C ALA A 34 -5.927 11.316 0.747 1.00 0.00 C ATOM 479 O ALA A 34 -6.453 10.718 1.685 1.00 0.00 O ATOM 480 CB ALA A 34 -5.155 13.000 2.427 1.00 0.00 C ATOM 0 H ALA A 34 -5.852 14.325 0.418 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.974 12.162 0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.959 12.183 3.122 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.447 13.809 2.608 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.171 13.367 2.576 1.00 0.00 H new ATOM 486 N ALA A 35 -6.122 10.983 -0.525 1.00 0.00 N ATOM 487 CA ALA A 35 -6.984 9.869 -0.899 1.00 0.00 C ATOM 488 C ALA A 35 -6.275 8.533 -0.698 1.00 0.00 C ATOM 489 O ALA A 35 -5.049 8.438 -0.770 1.00 0.00 O ATOM 490 CB ALA A 35 -7.439 10.015 -2.343 1.00 0.00 C ATOM 0 H ALA A 35 -5.695 11.469 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.860 9.887 -0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.082 9.176 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.993 10.947 -2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.569 10.027 -2.999 1.00 0.00 H new ATOM 496 N PRO A 36 -7.061 7.478 -0.441 1.00 0.00 N ATOM 497 CA PRO A 36 -6.529 6.129 -0.225 1.00 0.00 C ATOM 498 C PRO A 36 -5.961 5.519 -1.501 1.00 0.00 C ATOM 499 O PRO A 36 -6.620 5.501 -2.540 1.00 0.00 O ATOM 500 CB PRO A 36 -7.751 5.338 0.248 1.00 0.00 C ATOM 501 CG PRO A 36 -8.919 6.067 -0.320 1.00 0.00 C ATOM 502 CD PRO A 36 -8.530 7.519 -0.342 1.00 0.00 C ATOM 0 HA PRO A 36 -5.701 6.126 0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.717 4.308 -0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.800 5.299 1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.151 5.710 -1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.810 5.911 0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.975 8.041 -1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.858 8.036 0.560 1.00 0.00 H new ATOM 510 N GLY A 37 -4.732 5.017 -1.416 1.00 0.00 N ATOM 511 CA GLY A 37 -4.097 4.412 -2.572 1.00 0.00 C ATOM 512 C GLY A 37 -5.080 3.664 -3.449 1.00 0.00 C ATOM 513 O GLY A 37 -5.831 2.813 -2.968 1.00 0.00 O ATOM 0 H GLY A 37 -4.166 5.019 -0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.607 5.188 -3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.319 3.726 -2.237 1.00 0.00 H new ATOM 517 N CYS A 38 -5.080 3.980 -4.740 1.00 0.00 N ATOM 518 CA CYS A 38 -5.980 3.333 -5.686 1.00 0.00 C ATOM 519 C CYS A 38 -5.696 1.837 -5.772 1.00 0.00 C ATOM 520 O CYS A 38 -6.614 1.016 -5.746 1.00 0.00 O ATOM 521 CB CYS A 38 -5.840 3.970 -7.071 1.00 0.00 C ATOM 522 SG CYS A 38 -4.126 4.056 -7.681 1.00 0.00 S ATOM 0 H CYS A 38 -4.466 4.681 -5.155 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.001 3.471 -5.330 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.439 3.402 -7.782 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.254 4.978 -7.039 1.00 0.00 H new ATOM 527 N THR A 39 -4.417 1.487 -5.874 1.00 0.00 N ATOM 528 CA THR A 39 -4.011 0.090 -5.964 1.00 0.00 C ATOM 529 C THR A 39 -4.197 -0.624 -4.630 1.00 0.00 C ATOM 530 O THR A 39 -3.622 -0.227 -3.615 1.00 0.00 O ATOM 531 CB THR A 39 -2.540 -0.039 -6.401 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.687 0.616 -5.456 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.331 0.562 -7.783 1.00 0.00 C ATOM 0 H THR A 39 -3.644 2.153 -5.896 1.00 0.00 H new ATOM 0 HA THR A 39 -4.649 -0.377 -6.715 1.00 0.00 H new ATOM 0 HB THR A 39 -2.289 -1.099 -6.441 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.859 0.103 -5.352 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.285 0.459 -8.070 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.958 0.040 -8.505 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.600 1.618 -7.765 1.00 0.00 H new ATOM 541 N LEU A 40 -5.005 -1.679 -4.636 1.00 0.00 N ATOM 542 CA LEU A 40 -5.267 -2.449 -3.425 1.00 0.00 C ATOM 543 C LEU A 40 -4.642 -3.837 -3.518 1.00 0.00 C ATOM 544 O LEU A 40 -4.467 -4.379 -4.609 1.00 0.00 O ATOM 545 CB LEU A 40 -6.773 -2.571 -3.191 1.00 0.00 C ATOM 546 CG LEU A 40 -7.201 -3.008 -1.790 1.00 0.00 C ATOM 547 CD1 LEU A 40 -8.618 -2.542 -1.494 1.00 0.00 C ATOM 548 CD2 LEU A 40 -7.095 -4.520 -1.648 1.00 0.00 C ATOM 0 H LEU A 40 -5.490 -2.021 -5.466 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.816 -1.922 -2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.233 -1.606 -3.405 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.176 -3.283 -3.911 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.530 -2.546 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.905 -2.863 -0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.663 -1.455 -1.554 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.303 -2.974 -2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.403 -4.814 -0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.742 -5.001 -2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.063 -4.830 -1.816 1.00 0.00 H new ATOM 560 N TRP A 41 -4.309 -4.408 -2.366 1.00 0.00 N ATOM 561 CA TRP A 41 -3.705 -5.734 -2.316 1.00 0.00 C ATOM 562 C TRP A 41 -4.294 -6.641 -3.392 1.00 0.00 C ATOM 563 O TRP A 41 -3.621 -6.984 -4.363 1.00 0.00 O ATOM 564 CB TRP A 41 -3.911 -6.361 -0.936 1.00 0.00 C ATOM 565 CG TRP A 41 -2.813 -7.301 -0.541 1.00 0.00 C ATOM 566 CD1 TRP A 41 -1.919 -7.136 0.478 1.00 0.00 C ATOM 567 CD2 TRP A 41 -2.493 -8.552 -1.159 1.00 0.00 C ATOM 568 NE1 TRP A 41 -1.062 -8.209 0.531 1.00 0.00 N ATOM 569 CE2 TRP A 41 -1.394 -9.092 -0.463 1.00 0.00 C ATOM 570 CE3 TRP A 41 -3.029 -9.271 -2.232 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -0.823 -10.314 -0.806 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -2.461 -10.484 -2.572 1.00 0.00 C ATOM 573 CH2 TRP A 41 -1.368 -10.996 -1.861 1.00 0.00 C ATOM 0 H TRP A 41 -4.447 -3.973 -1.454 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.636 -5.626 -2.502 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.986 -5.568 -0.192 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.860 -6.897 -0.927 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.890 -6.287 1.145 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.302 -8.329 1.201 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -3.872 -8.885 -2.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.020 -10.710 -0.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -2.867 -11.047 -3.400 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -0.947 -11.947 -2.151 1.00 0.00 H new ATOM 584 N GLU A 42 -5.554 -7.025 -3.212 1.00 0.00 N ATOM 585 CA GLU A 42 -6.232 -7.893 -4.167 1.00 0.00 C ATOM 586 C GLU A 42 -5.787 -7.582 -5.594 1.00 0.00 C ATOM 587 O GLU A 42 -5.773 -6.425 -6.013 1.00 0.00 O ATOM 588 CB GLU A 42 -7.748 -7.734 -4.048 1.00 0.00 C ATOM 589 CG GLU A 42 -8.291 -8.087 -2.673 1.00 0.00 C ATOM 590 CD GLU A 42 -7.902 -9.485 -2.235 1.00 0.00 C ATOM 591 OE1 GLU A 42 -7.696 -10.348 -3.115 1.00 0.00 O ATOM 592 OE2 GLU A 42 -7.804 -9.719 -1.012 1.00 0.00 O ATOM 0 H GLU A 42 -6.126 -6.749 -2.414 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.964 -8.924 -3.937 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.016 -6.704 -4.282 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.231 -8.366 -4.793 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.921 -7.366 -1.944 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.378 -8.002 -2.683 1.00 0.00 H new ATOM 599 N ALA A 43 -5.425 -8.624 -6.335 1.00 0.00 N ATOM 600 CA ALA A 43 -4.982 -8.463 -7.714 1.00 0.00 C ATOM 601 C ALA A 43 -6.169 -8.296 -8.657 1.00 0.00 C ATOM 602 O ALA A 43 -7.321 -8.275 -8.222 1.00 0.00 O ATOM 603 CB ALA A 43 -4.133 -9.652 -8.138 1.00 0.00 C ATOM 0 H ALA A 43 -5.430 -9.589 -6.003 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.376 -7.559 -7.771 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.809 -9.518 -9.170 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -3.259 -9.725 -7.490 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.721 -10.566 -8.058 1.00 0.00 H new ATOM 609 N TYR A 44 -5.882 -8.178 -9.948 1.00 0.00 N ATOM 610 CA TYR A 44 -6.926 -8.010 -10.951 1.00 0.00 C ATOM 611 C TYR A 44 -6.493 -8.593 -12.292 1.00 0.00 C ATOM 612 O TYR A 44 -5.321 -8.911 -12.493 1.00 0.00 O ATOM 613 CB TYR A 44 -7.272 -6.529 -11.115 1.00 0.00 C ATOM 614 CG TYR A 44 -8.686 -6.285 -11.589 1.00 0.00 C ATOM 615 CD1 TYR A 44 -9.772 -6.564 -10.768 1.00 0.00 C ATOM 616 CD2 TYR A 44 -8.938 -5.778 -12.858 1.00 0.00 C ATOM 617 CE1 TYR A 44 -11.067 -6.344 -11.197 1.00 0.00 C ATOM 618 CE2 TYR A 44 -10.229 -5.555 -13.295 1.00 0.00 C ATOM 619 CZ TYR A 44 -11.290 -5.839 -12.461 1.00 0.00 C ATOM 620 OH TYR A 44 -12.578 -5.618 -12.893 1.00 0.00 O ATOM 0 H TYR A 44 -4.934 -8.196 -10.325 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.811 -8.548 -10.610 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.126 -6.023 -10.161 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.578 -6.079 -11.824 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -9.601 -6.960 -9.778 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.110 -5.554 -13.514 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -11.900 -6.566 -10.546 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -10.407 -5.160 -14.284 1.00 0.00 H new ATOM 0 HH TYR A 44 -12.560 -5.260 -13.805 1.00 0.00 H new ATOM 630 N SER A 45 -7.447 -8.731 -13.207 1.00 0.00 N ATOM 631 CA SER A 45 -7.166 -9.278 -14.529 1.00 0.00 C ATOM 632 C SER A 45 -6.123 -8.435 -15.256 1.00 0.00 C ATOM 633 O SER A 45 -5.094 -8.945 -15.697 1.00 0.00 O ATOM 634 CB SER A 45 -8.450 -9.349 -15.358 1.00 0.00 C ATOM 635 OG SER A 45 -9.275 -10.419 -14.930 1.00 0.00 O ATOM 0 H SER A 45 -8.422 -8.471 -13.057 1.00 0.00 H new ATOM 0 HA SER A 45 -6.768 -10.285 -14.401 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.995 -8.409 -15.272 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.200 -9.477 -16.411 1.00 0.00 H new ATOM 0 HG SER A 45 -10.090 -10.442 -15.474 1.00 0.00 H new ATOM 641 N GLY A 46 -6.399 -7.140 -15.377 1.00 0.00 N ATOM 642 CA GLY A 46 -5.476 -6.245 -16.052 1.00 0.00 C ATOM 643 C GLY A 46 -6.113 -4.917 -16.410 1.00 0.00 C ATOM 644 O GLY A 46 -6.579 -4.708 -17.530 1.00 0.00 O ATOM 0 H GLY A 46 -7.244 -6.695 -15.020 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.612 -6.069 -15.412 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.108 -6.724 -16.959 1.00 0.00 H new ATOM 648 N PRO A 47 -6.141 -3.990 -15.441 1.00 0.00 N ATOM 649 CA PRO A 47 -6.724 -2.659 -15.634 1.00 0.00 C ATOM 650 C PRO A 47 -5.893 -1.793 -16.575 1.00 0.00 C ATOM 651 O PRO A 47 -4.707 -1.565 -16.337 1.00 0.00 O ATOM 652 CB PRO A 47 -6.730 -2.066 -14.223 1.00 0.00 C ATOM 653 CG PRO A 47 -5.636 -2.780 -13.508 1.00 0.00 C ATOM 654 CD PRO A 47 -5.605 -4.169 -14.081 1.00 0.00 C ATOM 0 HA PRO A 47 -7.711 -2.709 -16.093 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.553 -0.991 -14.245 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.691 -2.221 -13.732 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.681 -2.276 -13.654 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.823 -2.805 -12.434 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.593 -4.574 -14.098 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.214 -4.858 -13.497 1.00 0.00 H new ATOM 662 N SER A 48 -6.523 -1.313 -17.642 1.00 0.00 N ATOM 663 CA SER A 48 -5.839 -0.474 -18.620 1.00 0.00 C ATOM 664 C SER A 48 -4.901 0.512 -17.928 1.00 0.00 C ATOM 665 O SER A 48 -5.284 1.181 -16.969 1.00 0.00 O ATOM 666 CB SER A 48 -6.858 0.285 -19.472 1.00 0.00 C ATOM 667 OG SER A 48 -6.235 1.327 -20.204 1.00 0.00 O ATOM 0 H SER A 48 -7.505 -1.490 -17.852 1.00 0.00 H new ATOM 0 HA SER A 48 -5.245 -1.120 -19.266 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.347 -0.405 -20.160 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.635 0.701 -18.831 1.00 0.00 H new ATOM 0 HG SER A 48 -6.907 1.796 -20.742 1.00 0.00 H new ATOM 673 N SER A 49 -3.671 0.594 -18.424 1.00 0.00 N ATOM 674 CA SER A 49 -2.676 1.494 -17.853 1.00 0.00 C ATOM 675 C SER A 49 -2.382 2.652 -18.802 1.00 0.00 C ATOM 676 O SER A 49 -2.612 2.555 -20.007 1.00 0.00 O ATOM 677 CB SER A 49 -1.385 0.732 -17.545 1.00 0.00 C ATOM 678 OG SER A 49 -0.590 1.436 -16.607 1.00 0.00 O ATOM 0 H SER A 49 -3.340 0.049 -19.220 1.00 0.00 H new ATOM 0 HA SER A 49 -3.080 1.901 -16.926 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.627 -0.256 -17.153 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.820 0.581 -18.465 1.00 0.00 H new ATOM 0 HG SER A 49 0.228 0.928 -16.425 1.00 0.00 H new ATOM 684 N GLY A 50 -1.873 3.748 -18.249 1.00 0.00 N ATOM 685 CA GLY A 50 -1.556 4.910 -19.060 1.00 0.00 C ATOM 686 C GLY A 50 -0.341 5.659 -18.549 1.00 0.00 C ATOM 687 O GLY A 50 -0.044 5.577 -17.358 1.00 0.00 O ATOM 0 H GLY A 50 -1.674 3.853 -17.254 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.379 4.594 -20.088 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.413 5.583 -19.076 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.340 6.102 -7.459 1.00 0.00 ZN