USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 THR OG1 : rot 122:sc= 0.438 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.414 USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 ASN : amide:sc= -4.27! C(o=-9.2!,f=-9.6!) USER MOD Set 2.3: A 28 GLN :FLIP amide:sc= -4.95! C(o=-9.7!,f=-9.2!) USER MOD Single : A 1 CYS N :NH3+ -104:sc= 0.0976 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= -0.0119 (180deg=-0.277) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.31 F(o=-4.2!,f=-1.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 4:sc= 0.52 USER MOD Single : A 18 MET CE :methyl 176:sc= -9.03! (180deg=-9.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc=-0.000497 (180deg=-0.000497) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.98! C(o=-2!,f=-4.1!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -159:sc= -0.0185 (180deg=-0.579) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.395 0.270 0.042 1.00 1.00 N ATOM 2 CA CYS A 1 2.206 0.242 -1.207 1.00 1.00 C ATOM 3 C CYS A 1 3.664 0.528 -0.880 1.00 1.00 C ATOM 4 O CYS A 1 3.992 0.944 0.231 1.00 1.00 O ATOM 5 CB CYS A 1 1.702 1.279 -2.208 1.00 1.00 C ATOM 6 SG CYS A 1 2.203 0.912 -3.897 1.00 1.00 S ATOM 0 H1 CYS A 1 1.166 -0.703 0.329 1.00 1.00 H new ATOM 0 H2 CYS A 1 1.937 0.736 0.798 1.00 1.00 H new ATOM 0 H3 CYS A 1 0.515 0.797 -0.127 1.00 1.00 H new ATOM 0 HA CYS A 1 2.112 -0.749 -1.652 1.00 1.00 H new ATOM 0 HB2 CYS A 1 0.614 1.328 -2.158 1.00 1.00 H new ATOM 0 HB3 CYS A 1 2.078 2.263 -1.927 1.00 1.00 H new ATOM 13 N ALA A 2 4.537 0.309 -1.856 1.00 1.00 N ATOM 14 CA ALA A 2 5.962 0.550 -1.677 1.00 1.00 C ATOM 15 C ALA A 2 6.522 1.283 -2.888 1.00 1.00 C ATOM 16 O ALA A 2 5.858 1.394 -3.918 1.00 1.00 O ATOM 17 CB ALA A 2 6.698 -0.772 -1.483 1.00 1.00 C ATOM 0 H ALA A 2 4.281 -0.036 -2.781 1.00 1.00 H new ATOM 0 HA ALA A 2 6.106 1.167 -0.790 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.763 -0.580 -1.350 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.308 -1.279 -0.601 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.550 -1.403 -2.359 1.00 1.00 H new ATOM 23 N LYS A 3 7.746 1.778 -2.761 1.00 1.00 N ATOM 24 CA LYS A 3 8.393 2.498 -3.850 1.00 1.00 C ATOM 25 C LYS A 3 9.444 1.612 -4.504 1.00 1.00 C ATOM 26 O LYS A 3 9.693 0.494 -4.051 1.00 1.00 O ATOM 27 CB LYS A 3 9.043 3.774 -3.323 1.00 1.00 C ATOM 28 CG LYS A 3 8.013 4.886 -3.142 1.00 1.00 C ATOM 29 CD LYS A 3 7.795 5.202 -1.665 1.00 1.00 C ATOM 30 CE LYS A 3 8.833 6.196 -1.152 1.00 1.00 C ATOM 31 NZ LYS A 3 9.266 5.855 0.233 1.00 1.00 N ATOM 0 H LYS A 3 8.310 1.694 -1.916 1.00 1.00 H new ATOM 0 HA LYS A 3 7.641 2.766 -4.592 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.532 3.569 -2.370 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.818 4.102 -4.015 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.347 5.783 -3.663 1.00 1.00 H new ATOM 0 HG3 LYS A 3 7.068 4.587 -3.596 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.795 5.611 -1.522 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.850 4.283 -1.082 1.00 1.00 H new ATOM 0 HE2 LYS A 3 9.697 6.199 -1.816 1.00 1.00 H new ATOM 0 HE3 LYS A 3 8.416 7.203 -1.168 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 9.972 6.547 0.556 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 8.443 5.876 0.869 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 9.685 4.903 0.241 1.00 1.00 H new ATOM 45 N LYS A 4 10.055 2.109 -5.571 1.00 1.00 N ATOM 46 CA LYS A 4 11.076 1.351 -6.284 1.00 1.00 C ATOM 47 C LYS A 4 12.297 1.137 -5.398 1.00 1.00 C ATOM 48 O LYS A 4 12.655 1.999 -4.596 1.00 1.00 O ATOM 49 CB LYS A 4 11.482 2.091 -7.556 1.00 1.00 C ATOM 50 CG LYS A 4 10.471 1.861 -8.675 1.00 1.00 C ATOM 51 CD LYS A 4 10.805 2.701 -9.903 1.00 1.00 C ATOM 52 CE LYS A 4 10.305 4.134 -9.745 1.00 1.00 C ATOM 53 NZ LYS A 4 11.418 5.057 -9.384 1.00 1.00 N ATOM 0 H LYS A 4 9.863 3.031 -5.962 1.00 1.00 H new ATOM 0 HA LYS A 4 10.663 0.378 -6.551 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.563 3.158 -7.349 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.467 1.753 -7.877 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.459 0.805 -8.946 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.471 2.111 -8.322 1.00 1.00 H new ATOM 0 HD2 LYS A 4 11.883 2.705 -10.062 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.354 2.251 -10.788 1.00 1.00 H new ATOM 0 HE2 LYS A 4 9.842 4.465 -10.675 1.00 1.00 H new ATOM 0 HE3 LYS A 4 9.535 4.170 -8.975 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 11.180 6.023 -9.687 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 11.561 5.042 -8.354 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 12.291 4.751 -9.859 1.00 1.00 H new ATOM 67 N ARG A 5 12.935 -0.020 -5.548 1.00 1.00 N ATOM 68 CA ARG A 5 14.121 -0.353 -4.764 1.00 1.00 C ATOM 69 C ARG A 5 13.733 -0.774 -3.352 1.00 1.00 C ATOM 70 O ARG A 5 14.579 -0.840 -2.461 1.00 1.00 O ATOM 71 CB ARG A 5 15.062 0.848 -4.705 1.00 1.00 C ATOM 72 CG ARG A 5 15.153 1.550 -6.057 1.00 1.00 C ATOM 73 CD ARG A 5 14.589 2.967 -5.985 1.00 1.00 C ATOM 74 NE ARG A 5 15.471 3.897 -6.685 1.00 1.00 N ATOM 75 CZ ARG A 5 16.483 4.500 -6.071 1.00 1.00 C ATOM 76 NH1 ARG A 5 16.778 4.194 -4.814 1.00 1.00 N ATOM 77 NH2 ARG A 5 17.206 5.408 -6.713 1.00 1.00 N ATOM 0 H ARG A 5 12.650 -0.745 -6.207 1.00 1.00 H new ATOM 0 HA ARG A 5 14.630 -1.187 -5.248 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.710 1.552 -3.951 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.054 0.520 -4.396 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.193 1.586 -6.381 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.606 0.976 -6.805 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.594 2.993 -6.430 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.481 3.271 -4.944 1.00 1.00 H new ATOM 0 HE ARG A 5 15.305 4.089 -7.673 1.00 1.00 H new ATOM 0 HH11 ARG A 5 16.227 3.494 -4.317 1.00 1.00 H new ATOM 0 HH12 ARG A 5 17.556 4.659 -4.345 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.985 5.645 -7.680 1.00 1.00 H new ATOM 0 HH22 ARG A 5 17.983 5.870 -6.239 1.00 1.00 H new ATOM 91 N ASN A 6 12.449 -1.054 -3.151 1.00 1.00 N ATOM 92 CA ASN A 6 11.951 -1.465 -1.845 1.00 1.00 C ATOM 93 C ASN A 6 11.866 -2.984 -1.761 1.00 1.00 C ATOM 94 O ASN A 6 11.123 -3.616 -2.509 1.00 1.00 O ATOM 95 CB ASN A 6 10.576 -0.857 -1.610 1.00 1.00 C ATOM 96 CG ASN A 6 10.701 0.629 -1.302 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.242 1.386 -2.250 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.314 1.086 -0.227 1.00 1.00 N flip ATOM 0 H ASN A 6 11.735 -1.003 -3.877 1.00 1.00 H new ATOM 0 HA ASN A 6 12.641 -1.113 -1.078 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.952 -1.001 -2.492 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.082 -1.367 -0.783 1.00 1.00 H new ATOM 0 HD21 ASN A 6 9.904 0.467 0.473 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.403 2.084 -0.035 1.00 1.00 H new ATOM 105 N TRP A 7 12.624 -3.566 -0.842 1.00 1.00 N ATOM 106 CA TRP A 7 12.630 -5.012 -0.660 1.00 1.00 C ATOM 107 C TRP A 7 11.208 -5.561 -0.708 1.00 1.00 C ATOM 108 O TRP A 7 10.271 -4.922 -0.233 1.00 1.00 O ATOM 109 CB TRP A 7 13.279 -5.362 0.669 1.00 1.00 C ATOM 110 CG TRP A 7 14.755 -5.586 0.545 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.519 -5.455 -0.584 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.651 -5.985 1.596 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.818 -5.748 -0.271 1.00 1.00 N ATOM 114 CE2 TRP A 7 16.934 -6.075 1.046 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.486 -6.272 2.949 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.035 -6.439 1.804 1.00 1.00 C ATOM 117 CZ3 TRP A 7 16.582 -6.638 3.717 1.00 1.00 C ATOM 118 CH2 TRP A 7 17.847 -6.720 3.148 1.00 1.00 C ATOM 0 H TRP A 7 13.244 -3.059 -0.210 1.00 1.00 H new ATOM 0 HA TRP A 7 13.204 -5.465 -1.469 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.095 -4.558 1.382 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.811 -6.260 1.073 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.156 -5.168 -1.560 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.593 -5.725 -0.933 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.506 -6.210 3.400 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.017 -6.502 1.358 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.451 -6.861 4.766 1.00 1.00 H new ATOM 0 HH2 TRP A 7 18.691 -7.005 3.758 1.00 1.00 H new ATOM 129 N CYS A 8 11.055 -6.749 -1.287 1.00 1.00 N ATOM 130 CA CYS A 8 9.745 -7.385 -1.399 1.00 1.00 C ATOM 131 C CYS A 8 9.587 -8.465 -0.336 1.00 1.00 C ATOM 132 O CYS A 8 8.642 -8.438 0.454 1.00 1.00 O ATOM 133 CB CYS A 8 9.575 -7.994 -2.789 1.00 1.00 C ATOM 134 SG CYS A 8 7.946 -8.727 -3.027 1.00 1.00 S ATOM 0 H CYS A 8 11.822 -7.291 -1.686 1.00 1.00 H new ATOM 0 HA CYS A 8 8.976 -6.627 -1.246 1.00 1.00 H new ATOM 0 HB2 CYS A 8 9.736 -7.223 -3.542 1.00 1.00 H new ATOM 0 HB3 CYS A 8 10.339 -8.756 -2.944 1.00 1.00 H new ATOM 139 N GLY A 9 10.515 -9.415 -0.320 1.00 1.00 N ATOM 140 CA GLY A 9 10.478 -10.507 0.647 1.00 1.00 C ATOM 141 C GLY A 9 9.115 -11.187 0.641 1.00 1.00 C ATOM 142 O GLY A 9 8.279 -10.931 1.509 1.00 1.00 O ATOM 0 H GLY A 9 11.303 -9.451 -0.966 1.00 1.00 H new ATOM 0 HA2 GLY A 9 11.254 -11.235 0.410 1.00 1.00 H new ATOM 0 HA3 GLY A 9 10.694 -10.124 1.644 1.00 1.00 H new ATOM 146 N LYS A 10 8.895 -12.055 -0.342 1.00 1.00 N ATOM 147 CA LYS A 10 7.631 -12.774 -0.463 1.00 1.00 C ATOM 148 C LYS A 10 6.478 -11.793 -0.641 1.00 1.00 C ATOM 149 O LYS A 10 6.688 -10.634 -0.997 1.00 1.00 O ATOM 150 CB LYS A 10 7.397 -13.632 0.777 1.00 1.00 C ATOM 151 CG LYS A 10 6.913 -15.029 0.399 1.00 1.00 C ATOM 152 CD LYS A 10 8.039 -15.856 -0.214 1.00 1.00 C ATOM 153 CE LYS A 10 8.976 -16.398 0.863 1.00 1.00 C ATOM 154 NZ LYS A 10 10.284 -16.813 0.281 1.00 1.00 N ATOM 0 H LYS A 10 9.577 -12.278 -1.067 1.00 1.00 H new ATOM 0 HA LYS A 10 7.680 -13.420 -1.340 1.00 1.00 H new ATOM 0 HB2 LYS A 10 8.321 -13.707 1.350 1.00 1.00 H new ATOM 0 HB3 LYS A 10 6.661 -13.151 1.421 1.00 1.00 H new ATOM 0 HG2 LYS A 10 6.527 -15.535 1.284 1.00 1.00 H new ATOM 0 HG3 LYS A 10 6.088 -14.952 -0.309 1.00 1.00 H new ATOM 0 HD2 LYS A 10 7.617 -16.684 -0.783 1.00 1.00 H new ATOM 0 HD3 LYS A 10 8.604 -15.242 -0.916 1.00 1.00 H new ATOM 0 HE2 LYS A 10 9.139 -15.635 1.624 1.00 1.00 H new ATOM 0 HE3 LYS A 10 8.510 -17.249 1.360 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 10.900 -17.177 1.036 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 10.128 -17.558 -0.428 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 10.738 -15.994 -0.172 1.00 1.00 H new ATOM 168 N THR A 11 5.260 -12.264 -0.395 1.00 1.00 N ATOM 169 CA THR A 11 4.076 -11.424 -0.532 1.00 1.00 C ATOM 170 C THR A 11 4.156 -10.608 -1.816 1.00 1.00 C ATOM 171 O THR A 11 5.040 -10.825 -2.645 1.00 1.00 O ATOM 172 CB THR A 11 3.955 -10.493 0.669 1.00 1.00 C ATOM 173 OG1 THR A 11 4.968 -9.501 0.618 1.00 1.00 O ATOM 174 CG2 THR A 11 4.055 -11.279 1.974 1.00 1.00 C ATOM 0 H THR A 11 5.067 -13.221 -0.100 1.00 1.00 H new ATOM 0 HA THR A 11 3.195 -12.064 -0.576 1.00 1.00 H new ATOM 0 HB THR A 11 2.979 -10.009 0.634 1.00 1.00 H new ATOM 0 HG1 THR A 11 5.480 -9.599 -0.212 1.00 1.00 H new ATOM 0 HG21 THR A 11 3.966 -10.595 2.818 1.00 1.00 H new ATOM 0 HG22 THR A 11 3.253 -12.016 2.018 1.00 1.00 H new ATOM 0 HG23 THR A 11 5.018 -11.788 2.019 1.00 1.00 H new ATOM 182 N GLU A 12 3.228 -9.671 -1.978 1.00 1.00 N ATOM 183 CA GLU A 12 3.196 -8.825 -3.167 1.00 1.00 C ATOM 184 C GLU A 12 2.383 -7.566 -2.900 1.00 1.00 C ATOM 185 O GLU A 12 1.308 -7.627 -2.303 1.00 1.00 O ATOM 186 CB GLU A 12 2.587 -9.595 -4.335 1.00 1.00 C ATOM 187 CG GLU A 12 3.511 -9.585 -5.548 1.00 1.00 C ATOM 188 CD GLU A 12 4.123 -10.964 -5.755 1.00 1.00 C ATOM 189 OE1 GLU A 12 3.428 -11.969 -5.496 1.00 1.00 O ATOM 190 OE2 GLU A 12 5.298 -11.038 -6.173 1.00 1.00 O ATOM 0 H GLU A 12 2.489 -9.478 -1.302 1.00 1.00 H new ATOM 0 HA GLU A 12 4.217 -8.537 -3.418 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.392 -10.624 -4.033 1.00 1.00 H new ATOM 0 HB3 GLU A 12 1.627 -9.154 -4.603 1.00 1.00 H new ATOM 0 HG2 GLU A 12 2.953 -9.290 -6.437 1.00 1.00 H new ATOM 0 HG3 GLU A 12 4.300 -8.846 -5.407 1.00 1.00 H new ATOM 197 N ASP A 13 2.897 -6.424 -3.347 1.00 1.00 N ATOM 198 CA ASP A 13 2.209 -5.153 -3.155 1.00 1.00 C ATOM 199 C ASP A 13 3.149 -3.979 -3.408 1.00 1.00 C ATOM 200 O ASP A 13 3.905 -3.574 -2.525 1.00 1.00 O ATOM 201 CB ASP A 13 1.651 -5.073 -1.737 1.00 1.00 C ATOM 202 CG ASP A 13 0.146 -5.307 -1.748 1.00 1.00 C ATOM 203 OD1 ASP A 13 -0.383 -5.735 -2.796 1.00 1.00 O ATOM 204 OD2 ASP A 13 -0.503 -5.063 -0.709 1.00 1.00 O ATOM 0 H ASP A 13 3.785 -6.353 -3.843 1.00 1.00 H new ATOM 0 HA ASP A 13 1.389 -5.097 -3.871 1.00 1.00 H new ATOM 0 HB2 ASP A 13 2.137 -5.816 -1.105 1.00 1.00 H new ATOM 0 HB3 ASP A 13 1.871 -4.096 -1.307 1.00 1.00 H new ATOM 209 N CYS A 14 3.084 -3.428 -4.616 1.00 1.00 N ATOM 210 CA CYS A 14 3.914 -2.286 -4.990 1.00 1.00 C ATOM 211 C CYS A 14 3.072 -1.258 -5.729 1.00 1.00 C ATOM 212 O CYS A 14 1.886 -1.477 -5.979 1.00 1.00 O ATOM 213 CB CYS A 14 5.077 -2.730 -5.877 1.00 1.00 C ATOM 214 SG CYS A 14 6.099 -3.999 -5.104 1.00 1.00 S ATOM 0 H CYS A 14 2.463 -3.755 -5.356 1.00 1.00 H new ATOM 0 HA CYS A 14 4.319 -1.841 -4.081 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.684 -3.110 -6.820 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.697 -1.866 -6.115 1.00 1.00 H new ATOM 219 N CYS A 15 3.686 -0.133 -6.070 1.00 1.00 N ATOM 220 CA CYS A 15 2.990 0.936 -6.772 1.00 1.00 C ATOM 221 C CYS A 15 3.211 0.814 -8.275 1.00 1.00 C ATOM 222 O CYS A 15 4.240 1.242 -8.798 1.00 1.00 O ATOM 223 CB CYS A 15 3.487 2.285 -6.263 1.00 1.00 C ATOM 224 SG CYS A 15 2.800 2.693 -4.647 1.00 1.00 S ATOM 0 H CYS A 15 4.667 0.063 -5.871 1.00 1.00 H new ATOM 0 HA CYS A 15 1.920 0.857 -6.580 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.575 2.270 -6.201 1.00 1.00 H new ATOM 0 HB3 CYS A 15 3.219 3.063 -6.978 1.00 1.00 H new ATOM 229 N CYS A 16 2.239 0.219 -8.963 1.00 1.00 N ATOM 230 CA CYS A 16 2.326 0.028 -10.408 1.00 1.00 C ATOM 231 C CYS A 16 2.994 1.225 -11.068 1.00 1.00 C ATOM 232 O CYS A 16 2.872 2.357 -10.600 1.00 1.00 O ATOM 233 CB CYS A 16 0.934 -0.190 -11.001 1.00 1.00 C ATOM 234 SG CYS A 16 -0.284 0.984 -10.382 1.00 1.00 S ATOM 0 H CYS A 16 1.382 -0.139 -8.542 1.00 1.00 H new ATOM 0 HA CYS A 16 2.933 -0.857 -10.600 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.990 -0.109 -12.087 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.603 -1.203 -10.774 1.00 1.00 H new ATOM 239 N PRO A 17 3.716 0.979 -12.171 1.00 1.00 N ATOM 240 CA PRO A 17 3.867 -0.369 -12.736 1.00 1.00 C ATOM 241 C PRO A 17 4.883 -1.203 -11.962 1.00 1.00 C ATOM 242 O PRO A 17 5.236 -2.307 -12.373 1.00 1.00 O ATOM 243 CB PRO A 17 4.345 -0.118 -14.159 1.00 1.00 C ATOM 244 CG PRO A 17 5.006 1.223 -14.133 1.00 1.00 C ATOM 245 CD PRO A 17 4.438 1.989 -12.958 1.00 1.00 C ATOM 0 HA PRO A 17 2.937 -0.936 -12.690 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.042 -0.892 -14.480 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.511 -0.130 -14.860 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.086 1.116 -14.034 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.823 1.759 -15.064 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.228 2.458 -12.372 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.771 2.785 -13.289 1.00 1.00 H new ATOM 253 N MET A 18 5.350 -0.664 -10.841 1.00 1.00 N ATOM 254 CA MET A 18 6.325 -1.349 -10.005 1.00 1.00 C ATOM 255 C MET A 18 5.779 -2.692 -9.538 1.00 1.00 C ATOM 256 O MET A 18 4.697 -2.763 -8.953 1.00 1.00 O ATOM 257 CB MET A 18 6.661 -0.478 -8.801 1.00 1.00 C ATOM 258 CG MET A 18 7.460 0.755 -9.213 1.00 1.00 C ATOM 259 SD MET A 18 6.980 2.222 -8.286 1.00 1.00 S ATOM 260 CE MET A 18 6.866 1.550 -6.620 1.00 1.00 C ATOM 0 H MET A 18 5.066 0.251 -10.490 1.00 1.00 H new ATOM 0 HA MET A 18 7.228 -1.528 -10.589 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.741 -0.169 -8.305 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.233 -1.059 -8.077 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.522 0.564 -9.062 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.318 0.938 -10.278 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.646 2.354 -5.918 1.00 1.00 H new ATOM 0 HE2 MET A 18 6.070 0.807 -6.581 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.813 1.082 -6.351 1.00 1.00 H new ATOM 270 N LYS A 19 6.533 -3.754 -9.795 1.00 1.00 N ATOM 271 CA LYS A 19 6.128 -5.099 -9.397 1.00 1.00 C ATOM 272 C LYS A 19 7.284 -5.813 -8.708 1.00 1.00 C ATOM 273 O LYS A 19 8.441 -5.644 -9.087 1.00 1.00 O ATOM 274 CB LYS A 19 5.684 -5.894 -10.621 1.00 1.00 C ATOM 275 CG LYS A 19 5.267 -7.311 -10.239 1.00 1.00 C ATOM 276 CD LYS A 19 4.885 -8.126 -11.471 1.00 1.00 C ATOM 277 CE LYS A 19 3.386 -8.049 -11.741 1.00 1.00 C ATOM 278 NZ LYS A 19 3.058 -8.532 -13.112 1.00 1.00 N ATOM 0 H LYS A 19 7.430 -3.711 -10.278 1.00 1.00 H new ATOM 0 HA LYS A 19 5.294 -5.022 -8.700 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.850 -5.385 -11.105 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.497 -5.935 -11.346 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.085 -7.804 -9.713 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.423 -7.271 -9.550 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.433 -7.757 -12.338 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.178 -9.166 -11.327 1.00 1.00 H new ATOM 0 HE2 LYS A 19 2.850 -8.648 -11.004 1.00 1.00 H new ATOM 0 HE3 LYS A 19 3.046 -7.020 -11.624 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 2.032 -8.468 -13.266 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.551 -7.945 -13.814 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 3.362 -9.521 -13.213 1.00 1.00 H new ATOM 292 N CYS A 20 6.965 -6.611 -7.694 1.00 1.00 N ATOM 293 CA CYS A 20 7.985 -7.349 -6.956 1.00 1.00 C ATOM 294 C CYS A 20 8.867 -8.131 -7.919 1.00 1.00 C ATOM 295 O CYS A 20 8.472 -9.180 -8.428 1.00 1.00 O ATOM 296 CB CYS A 20 7.327 -8.296 -5.957 1.00 1.00 C ATOM 297 SG CYS A 20 7.038 -7.510 -4.362 1.00 1.00 S ATOM 0 H CYS A 20 6.012 -6.763 -7.365 1.00 1.00 H new ATOM 0 HA CYS A 20 8.607 -6.639 -6.410 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.379 -8.648 -6.363 1.00 1.00 H new ATOM 0 HB3 CYS A 20 7.960 -9.172 -5.819 1.00 1.00 H new ATOM 302 N VAL A 21 10.062 -7.610 -8.168 1.00 1.00 N ATOM 303 CA VAL A 21 11.008 -8.250 -9.076 1.00 1.00 C ATOM 304 C VAL A 21 12.119 -8.936 -8.287 1.00 1.00 C ATOM 305 O VAL A 21 12.194 -8.808 -7.064 1.00 1.00 O ATOM 306 CB VAL A 21 11.595 -7.205 -10.021 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.295 -7.868 -11.202 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.498 -6.266 -10.517 1.00 1.00 C ATOM 0 H VAL A 21 10.401 -6.742 -7.752 1.00 1.00 H new ATOM 0 HA VAL A 21 10.486 -9.007 -9.661 1.00 1.00 H new ATOM 0 HB VAL A 21 12.335 -6.625 -9.469 1.00 1.00 H new ATOM 0 HG11 VAL A 21 12.704 -7.101 -11.860 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.103 -8.502 -10.837 1.00 1.00 H new ATOM 0 HG13 VAL A 21 11.579 -8.476 -11.755 1.00 1.00 H new ATOM 0 HG21 VAL A 21 10.930 -5.525 -11.190 1.00 1.00 H new ATOM 0 HG22 VAL A 21 9.740 -6.841 -11.049 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.040 -5.760 -9.667 1.00 1.00 H new ATOM 318 N TYR A 22 12.977 -9.667 -8.993 1.00 1.00 N ATOM 319 CA TYR A 22 14.081 -10.380 -8.365 1.00 1.00 C ATOM 320 C TYR A 22 15.393 -9.667 -8.653 1.00 1.00 C ATOM 321 O TYR A 22 15.507 -8.931 -9.633 1.00 1.00 O ATOM 322 CB TYR A 22 14.137 -11.810 -8.897 1.00 1.00 C ATOM 323 CG TYR A 22 15.034 -12.709 -8.083 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.410 -12.598 -8.188 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.481 -13.650 -7.233 1.00 1.00 C ATOM 326 CE1 TYR A 22 17.231 -13.427 -7.441 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.303 -14.478 -6.486 1.00 1.00 C ATOM 328 CZ TYR A 22 16.673 -14.362 -6.594 1.00 1.00 C ATOM 329 OH TYR A 22 17.488 -15.187 -5.852 1.00 1.00 O ATOM 0 H TYR A 22 12.927 -9.780 -10.005 1.00 1.00 H new ATOM 0 HA TYR A 22 13.924 -10.404 -7.287 1.00 1.00 H new ATOM 0 HB2 TYR A 22 13.130 -12.226 -8.909 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.488 -11.794 -9.929 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.843 -11.865 -8.852 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.408 -13.739 -7.152 1.00 1.00 H new ATOM 0 HE1 TYR A 22 18.305 -13.342 -7.522 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.872 -15.212 -5.821 1.00 1.00 H new ATOM 0 HH TYR A 22 18.328 -14.724 -5.653 1.00 1.00 H new ATOM 339 N ALA A 23 16.382 -9.890 -7.798 1.00 1.00 N ATOM 340 CA ALA A 23 17.687 -9.267 -7.966 1.00 1.00 C ATOM 341 C ALA A 23 18.728 -10.324 -8.329 1.00 1.00 C ATOM 342 O ALA A 23 18.805 -10.756 -9.479 1.00 1.00 O ATOM 343 CB ALA A 23 18.080 -8.538 -6.684 1.00 1.00 C ATOM 0 H ALA A 23 16.305 -10.497 -6.982 1.00 1.00 H new ATOM 0 HA ALA A 23 17.639 -8.541 -8.777 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.057 -8.073 -6.815 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.340 -7.770 -6.461 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.124 -9.250 -5.860 1.00 1.00 H new ATOM 349 N TRP A 24 19.520 -10.748 -7.347 1.00 1.00 N ATOM 350 CA TRP A 24 20.543 -11.764 -7.572 1.00 1.00 C ATOM 351 C TRP A 24 20.881 -12.458 -6.262 1.00 1.00 C ATOM 352 O TRP A 24 20.448 -13.583 -6.012 1.00 1.00 O ATOM 353 CB TRP A 24 21.799 -11.139 -8.178 1.00 1.00 C ATOM 354 CG TRP A 24 21.959 -9.685 -7.843 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.176 -8.648 -8.274 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.981 -9.099 -7.009 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.659 -7.483 -7.749 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.754 -7.718 -6.976 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.061 -9.610 -6.288 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.564 -6.855 -6.257 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.878 -8.752 -5.564 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.631 -7.386 -5.548 1.00 1.00 C ATOM 0 H TRP A 24 19.472 -10.403 -6.388 1.00 1.00 H new ATOM 0 HA TRP A 24 20.154 -12.500 -8.275 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.674 -11.684 -7.825 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.767 -11.254 -9.261 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.317 -8.736 -8.923 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.254 -6.562 -7.914 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.261 -10.671 -6.293 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.369 -5.793 -6.249 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.714 -9.151 -5.008 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.275 -6.732 -4.979 1.00 1.00 H new ATOM 373 N TYR A 25 21.651 -11.777 -5.422 1.00 1.00 N ATOM 374 CA TYR A 25 22.044 -12.315 -4.133 1.00 1.00 C ATOM 375 C TYR A 25 21.008 -11.952 -3.072 1.00 1.00 C ATOM 376 O TYR A 25 21.292 -11.988 -1.874 1.00 1.00 O ATOM 377 CB TYR A 25 23.417 -11.767 -3.748 1.00 1.00 C ATOM 378 CG TYR A 25 23.347 -10.484 -2.953 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.835 -9.336 -3.534 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.792 -10.455 -1.642 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.767 -8.161 -2.804 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.723 -9.279 -0.914 1.00 1.00 C ATOM 383 CZ TYR A 25 23.211 -8.139 -1.498 1.00 1.00 C ATOM 384 OH TYR A 25 23.143 -6.971 -0.774 1.00 1.00 O ATOM 0 H TYR A 25 22.016 -10.845 -5.616 1.00 1.00 H new ATOM 0 HA TYR A 25 22.101 -13.402 -4.199 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.950 -12.518 -3.166 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.998 -11.594 -4.654 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.489 -9.357 -4.557 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.193 -11.349 -1.188 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.368 -7.265 -3.256 1.00 1.00 H new ATOM 0 HE2 TYR A 25 24.069 -9.254 0.109 1.00 1.00 H new ATOM 0 HH TYR A 25 23.494 -7.124 0.128 1.00 1.00 H new ATOM 394 N ASN A 26 19.808 -11.598 -3.521 1.00 1.00 N ATOM 395 CA ASN A 26 18.728 -11.222 -2.616 1.00 1.00 C ATOM 396 C ASN A 26 17.385 -11.637 -3.199 1.00 1.00 C ATOM 397 O ASN A 26 16.745 -10.869 -3.915 1.00 1.00 O ATOM 398 CB ASN A 26 18.746 -9.715 -2.383 1.00 1.00 C ATOM 399 CG ASN A 26 19.707 -9.363 -1.256 1.00 1.00 C ATOM 400 OD1 ASN A 26 19.827 -10.099 -0.276 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.395 -8.236 -1.394 1.00 1.00 N ATOM 0 H ASN A 26 19.559 -11.564 -4.509 1.00 1.00 H new ATOM 0 HA ASN A 26 18.874 -11.734 -1.665 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.045 -9.203 -3.298 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.743 -9.367 -2.136 1.00 1.00 H new ATOM 0 HD21 ASN A 26 21.055 -7.950 -0.671 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.264 -7.657 -2.223 1.00 1.00 H new ATOM 408 N GLU A 27 16.965 -12.857 -2.888 1.00 1.00 N ATOM 409 CA GLU A 27 15.695 -13.381 -3.379 1.00 1.00 C ATOM 410 C GLU A 27 14.542 -12.491 -2.928 1.00 1.00 C ATOM 411 O GLU A 27 13.473 -12.487 -3.539 1.00 1.00 O ATOM 412 CB GLU A 27 15.483 -14.803 -2.867 1.00 1.00 C ATOM 413 CG GLU A 27 14.044 -15.262 -3.093 1.00 1.00 C ATOM 414 CD GLU A 27 13.864 -16.693 -2.605 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.819 -17.489 -2.727 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.768 -17.018 -2.103 1.00 1.00 O ATOM 0 H GLU A 27 17.486 -13.504 -2.297 1.00 1.00 H new ATOM 0 HA GLU A 27 15.723 -13.394 -4.469 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.168 -15.481 -3.375 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.719 -14.849 -1.804 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.357 -14.601 -2.565 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.797 -15.198 -4.153 1.00 1.00 H new ATOM 423 N GLN A 28 14.765 -11.738 -1.856 1.00 1.00 N ATOM 424 CA GLN A 28 13.746 -10.843 -1.322 1.00 1.00 C ATOM 425 C GLN A 28 13.308 -9.842 -2.384 1.00 1.00 C ATOM 426 O GLN A 28 12.265 -9.201 -2.254 1.00 1.00 O ATOM 427 CB GLN A 28 14.294 -10.106 -0.105 1.00 1.00 C ATOM 428 CG GLN A 28 15.676 -9.521 -0.384 1.00 1.00 C ATOM 429 CD GLN A 28 16.608 -9.791 0.790 1.00 1.00 C ATOM 430 OE1 GLN A 28 17.637 -8.962 0.931 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 16.402 -10.732 1.556 1.00 1.00 N flip ATOM 0 H GLN A 28 15.644 -11.730 -1.339 1.00 1.00 H new ATOM 0 HA GLN A 28 12.880 -11.434 -1.024 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.609 -9.306 0.177 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.351 -10.790 0.742 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.088 -9.959 -1.293 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.597 -8.447 -0.555 1.00 1.00 H new ATOM 0 HE21 GLN A 28 15.599 -11.343 1.409 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.035 -10.901 2.338 1.00 1.00 H new ATOM 440 N GLY A 29 14.110 -9.715 -3.436 1.00 1.00 N ATOM 441 CA GLY A 29 13.809 -8.794 -4.527 1.00 1.00 C ATOM 442 C GLY A 29 13.280 -7.470 -3.993 1.00 1.00 C ATOM 443 O GLY A 29 13.474 -7.139 -2.823 1.00 1.00 O ATOM 0 H GLY A 29 14.976 -10.240 -3.557 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.708 -8.619 -5.118 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.072 -9.242 -5.193 1.00 1.00 H new ATOM 447 N SER A 30 12.612 -6.715 -4.860 1.00 1.00 N ATOM 448 CA SER A 30 12.050 -5.422 -4.481 1.00 1.00 C ATOM 449 C SER A 30 11.161 -4.879 -5.590 1.00 1.00 C ATOM 450 O SER A 30 11.229 -5.330 -6.733 1.00 1.00 O ATOM 451 CB SER A 30 13.170 -4.431 -4.188 1.00 1.00 C ATOM 452 OG SER A 30 14.231 -4.595 -5.119 1.00 1.00 O ATOM 0 H SER A 30 12.446 -6.977 -5.832 1.00 1.00 H new ATOM 0 HA SER A 30 11.446 -5.559 -3.584 1.00 1.00 H new ATOM 0 HB2 SER A 30 12.786 -3.412 -4.240 1.00 1.00 H new ATOM 0 HB3 SER A 30 13.541 -4.580 -3.174 1.00 1.00 H new ATOM 0 HG SER A 30 14.943 -3.951 -4.920 1.00 1.00 H new ATOM 458 N CYS A 31 10.332 -3.901 -5.245 1.00 1.00 N ATOM 459 CA CYS A 31 9.429 -3.283 -6.203 1.00 1.00 C ATOM 460 C CYS A 31 10.222 -2.610 -7.313 1.00 1.00 C ATOM 461 O CYS A 31 10.899 -1.609 -7.083 1.00 1.00 O ATOM 462 CB CYS A 31 8.553 -2.253 -5.496 1.00 1.00 C ATOM 463 SG CYS A 31 7.566 -2.971 -4.168 1.00 1.00 S ATOM 0 H CYS A 31 10.268 -3.518 -4.302 1.00 1.00 H new ATOM 0 HA CYS A 31 8.796 -4.055 -6.640 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.185 -1.464 -5.088 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.890 -1.786 -6.224 1.00 1.00 H new ATOM 468 N GLN A 32 10.137 -3.161 -8.517 1.00 1.00 N ATOM 469 CA GLN A 32 10.849 -2.606 -9.662 1.00 1.00 C ATOM 470 C GLN A 32 9.974 -2.666 -10.905 1.00 1.00 C ATOM 471 O GLN A 32 9.385 -3.702 -11.213 1.00 1.00 O ATOM 472 CB GLN A 32 12.147 -3.378 -9.897 1.00 1.00 C ATOM 473 CG GLN A 32 13.192 -3.042 -8.836 1.00 1.00 C ATOM 474 CD GLN A 32 14.112 -4.234 -8.603 1.00 1.00 C ATOM 475 OE1 GLN A 32 13.648 -5.361 -8.426 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.416 -3.986 -8.604 1.00 1.00 N ATOM 0 H GLN A 32 9.583 -3.991 -8.726 1.00 1.00 H new ATOM 0 HA GLN A 32 11.090 -1.564 -9.453 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.943 -4.449 -9.884 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.540 -3.141 -10.886 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.777 -2.179 -9.153 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.698 -2.767 -7.904 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.754 -3.036 -8.755 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.080 -4.746 -8.454 1.00 1.00 H new ATOM 485 N SER A 33 9.891 -1.549 -11.616 1.00 1.00 N ATOM 486 CA SER A 33 9.088 -1.473 -12.829 1.00 1.00 C ATOM 487 C SER A 33 9.497 -2.579 -13.794 1.00 1.00 C ATOM 488 O SER A 33 10.649 -3.014 -13.799 1.00 1.00 O ATOM 489 CB SER A 33 9.273 -0.112 -13.488 1.00 1.00 C ATOM 490 OG SER A 33 10.501 -0.074 -14.202 1.00 1.00 O ATOM 0 H SER A 33 10.371 -0.682 -11.373 1.00 1.00 H new ATOM 0 HA SER A 33 8.037 -1.602 -12.569 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.443 0.087 -14.166 1.00 1.00 H new ATOM 0 HB3 SER A 33 9.260 0.672 -12.730 1.00 1.00 H new ATOM 0 HG SER A 33 10.608 0.805 -14.622 1.00 1.00 H new ATOM 496 N THR A 34 8.553 -3.032 -14.611 1.00 1.00 N ATOM 497 CA THR A 34 8.821 -4.086 -15.576 1.00 1.00 C ATOM 498 C THR A 34 8.050 -3.834 -16.864 1.00 1.00 C ATOM 499 O THR A 34 6.992 -3.206 -16.852 1.00 1.00 O ATOM 500 CB THR A 34 8.425 -5.440 -14.992 1.00 1.00 C ATOM 501 OG1 THR A 34 7.016 -5.508 -14.851 1.00 1.00 O ATOM 502 CG2 THR A 34 9.099 -5.669 -13.641 1.00 1.00 C ATOM 0 H THR A 34 7.594 -2.684 -14.623 1.00 1.00 H new ATOM 0 HA THR A 34 9.888 -4.090 -15.801 1.00 1.00 H new ATOM 0 HB THR A 34 8.758 -6.222 -15.675 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.673 -6.272 -15.360 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.801 -6.640 -13.246 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.182 -5.645 -13.766 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.796 -4.886 -12.946 1.00 1.00 H new ATOM 510 N ILE A 35 8.583 -4.332 -17.977 1.00 1.00 N ATOM 511 CA ILE A 35 7.939 -4.162 -19.274 1.00 1.00 C ATOM 512 C ILE A 35 6.574 -4.832 -19.269 1.00 1.00 C ATOM 513 O ILE A 35 5.641 -4.365 -19.923 1.00 1.00 O ATOM 514 CB ILE A 35 8.806 -4.758 -20.376 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.278 -4.453 -20.117 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.382 -4.218 -21.737 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.058 -5.728 -19.809 1.00 1.00 C ATOM 0 H ILE A 35 9.458 -4.856 -18.006 1.00 1.00 H new ATOM 0 HA ILE A 35 7.812 -3.096 -19.465 1.00 1.00 H new ATOM 0 HB ILE A 35 8.671 -5.840 -20.376 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.709 -3.961 -20.989 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.367 -3.758 -19.282 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.011 -4.653 -22.513 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.341 -4.480 -21.924 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.491 -3.133 -21.748 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.104 -5.480 -19.629 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.640 -6.205 -18.922 1.00 1.00 H new ATOM 0 HD13 ILE A 35 10.988 -6.411 -20.656 1.00 1.00 H new ATOM 529 N SER A 36 6.459 -5.924 -18.522 1.00 1.00 N ATOM 530 CA SER A 36 5.204 -6.653 -18.421 1.00 1.00 C ATOM 531 C SER A 36 4.153 -5.768 -17.769 1.00 1.00 C ATOM 532 O SER A 36 2.958 -5.900 -18.033 1.00 1.00 O ATOM 533 CB SER A 36 5.406 -7.920 -17.599 1.00 1.00 C ATOM 534 OG SER A 36 5.403 -7.615 -16.212 1.00 1.00 O ATOM 0 H SER A 36 7.223 -6.323 -17.977 1.00 1.00 H new ATOM 0 HA SER A 36 4.866 -6.932 -19.419 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.615 -8.636 -17.822 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.350 -8.392 -17.872 1.00 1.00 H new ATOM 0 HG SER A 36 5.532 -8.438 -15.696 1.00 1.00 H new ATOM 540 N ALA A 37 4.615 -4.856 -16.920 1.00 1.00 N ATOM 541 CA ALA A 37 3.730 -3.929 -16.228 1.00 1.00 C ATOM 542 C ALA A 37 3.059 -2.999 -17.229 1.00 1.00 C ATOM 543 O ALA A 37 2.081 -2.326 -16.907 1.00 1.00 O ATOM 544 CB ALA A 37 4.524 -3.113 -15.211 1.00 1.00 C ATOM 0 H ALA A 37 5.603 -4.740 -16.695 1.00 1.00 H new ATOM 0 HA ALA A 37 2.961 -4.499 -15.706 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.856 -2.422 -14.697 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.981 -3.784 -14.484 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.303 -2.550 -15.725 1.00 1.00 H new ATOM 550 N LEU A 38 3.590 -2.969 -18.448 1.00 1.00 N ATOM 551 CA LEU A 38 3.045 -2.130 -19.504 1.00 1.00 C ATOM 552 C LEU A 38 1.619 -2.554 -19.822 1.00 1.00 C ATOM 553 O LEU A 38 0.767 -1.723 -20.141 1.00 1.00 O ATOM 554 CB LEU A 38 3.914 -2.241 -20.751 1.00 1.00 C ATOM 555 CG LEU A 38 5.277 -1.590 -20.536 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.070 -1.558 -21.838 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.109 -0.178 -19.980 1.00 1.00 C ATOM 0 H LEU A 38 4.402 -3.520 -18.727 1.00 1.00 H new ATOM 0 HA LEU A 38 3.037 -1.093 -19.167 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.047 -3.291 -21.012 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.410 -1.765 -21.592 1.00 1.00 H new ATOM 0 HG LEU A 38 5.832 -2.186 -19.812 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.039 -1.090 -21.663 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.219 -2.576 -22.198 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.520 -0.985 -22.585 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.090 0.274 -19.832 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.535 0.424 -20.684 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.582 -0.223 -19.027 1.00 1.00 H new ATOM 569 N TRP A 39 1.362 -3.853 -19.722 1.00 1.00 N ATOM 570 CA TRP A 39 0.036 -4.397 -19.988 1.00 1.00 C ATOM 571 C TRP A 39 -0.959 -3.819 -18.991 1.00 1.00 C ATOM 572 O TRP A 39 -2.163 -3.787 -19.240 1.00 1.00 O ATOM 573 CB TRP A 39 0.063 -5.919 -19.885 1.00 1.00 C ATOM 574 CG TRP A 39 1.383 -6.503 -20.297 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.948 -7.662 -19.840 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.313 -5.946 -21.250 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.155 -7.837 -20.458 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.410 -6.814 -21.320 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.322 -4.800 -22.047 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.491 -6.568 -22.152 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.401 -4.548 -22.882 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.477 -5.425 -22.934 1.00 1.00 C ATOM 0 H TRP A 39 2.057 -4.551 -19.458 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.270 -4.124 -20.998 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.156 -6.214 -18.859 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.726 -6.336 -20.511 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.512 -8.329 -19.111 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.780 -8.627 -20.295 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.491 -4.111 -22.014 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.326 -7.252 -22.190 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.404 -3.661 -23.498 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.309 -5.214 -23.589 1.00 1.00 H new ATOM 593 N LYS A 40 -0.435 -3.352 -17.862 1.00 1.00 N ATOM 594 CA LYS A 40 -1.253 -2.757 -16.813 1.00 1.00 C ATOM 595 C LYS A 40 -0.709 -1.379 -16.462 1.00 1.00 C ATOM 596 O LYS A 40 -0.695 -0.981 -15.298 1.00 1.00 O ATOM 597 CB LYS A 40 -1.247 -3.651 -15.576 1.00 1.00 C ATOM 598 CG LYS A 40 0.170 -4.101 -15.228 1.00 1.00 C ATOM 599 CD LYS A 40 0.156 -5.243 -14.217 1.00 1.00 C ATOM 600 CE LYS A 40 1.427 -5.250 -13.372 1.00 1.00 C ATOM 601 NZ LYS A 40 1.321 -4.301 -12.227 1.00 1.00 N ATOM 0 H LYS A 40 0.562 -3.375 -17.650 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.278 -2.658 -17.170 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.678 -3.112 -14.732 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.876 -4.524 -15.752 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.685 -4.421 -16.134 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.732 -3.260 -14.822 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.714 -5.147 -13.568 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.059 -6.194 -14.741 1.00 1.00 H new ATOM 0 HE2 LYS A 40 1.611 -6.257 -12.997 1.00 1.00 H new ATOM 0 HE3 LYS A 40 2.281 -4.980 -13.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 2.200 -4.328 -11.671 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 1.169 -3.337 -12.588 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 0.520 -4.575 -11.622 1.00 1.00 H new ATOM 615 N LYS A 41 -0.252 -0.662 -17.485 1.00 1.00 N ATOM 616 CA LYS A 41 0.309 0.674 -17.309 1.00 1.00 C ATOM 617 C LYS A 41 -0.389 1.409 -16.173 1.00 1.00 C ATOM 618 O LYS A 41 -1.479 1.953 -16.346 1.00 1.00 O ATOM 619 CB LYS A 41 0.177 1.469 -18.605 1.00 1.00 C ATOM 620 CG LYS A 41 1.125 2.664 -18.619 1.00 1.00 C ATOM 621 CD LYS A 41 2.461 2.302 -19.265 1.00 1.00 C ATOM 622 CE LYS A 41 3.573 2.212 -18.224 1.00 1.00 C ATOM 623 NZ LYS A 41 4.851 2.775 -18.746 1.00 1.00 N ATOM 0 H LYS A 41 -0.260 -0.987 -18.452 1.00 1.00 H new ATOM 0 HA LYS A 41 1.364 0.574 -17.055 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.392 0.821 -19.455 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.850 1.815 -18.719 1.00 1.00 H new ATOM 0 HG2 LYS A 41 0.666 3.489 -19.164 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.293 3.010 -17.599 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.369 1.349 -19.786 1.00 1.00 H new ATOM 0 HD3 LYS A 41 2.720 3.051 -20.014 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.276 2.751 -17.324 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.722 1.171 -17.937 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.648 2.396 -18.195 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 4.964 2.510 -19.745 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 4.834 3.811 -18.662 1.00 1.00 H new ATOM 637 N CYS A 42 0.254 1.425 -15.010 1.00 1.00 N ATOM 638 CA CYS A 42 -0.290 2.095 -13.834 1.00 1.00 C ATOM 639 C CYS A 42 -0.972 3.397 -14.236 1.00 1.00 C ATOM 640 O CYS A 42 -0.280 4.294 -14.761 1.00 0.00 O ATOM 641 CB CYS A 42 0.835 2.379 -12.845 1.00 1.00 C ATOM 642 SG CYS A 42 0.230 2.766 -11.193 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.198 3.518 -14.025 1.00 0.00 O ATOM 0 H CYS A 42 1.158 0.979 -14.856 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.030 1.447 -13.364 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.494 1.512 -12.792 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.434 3.212 -13.212 1.00 1.00 H new TER 648 CYS A 42