USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 318 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 26 ASN : amide:sc= -1.01! C(o=-1!,f=-4.7!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0 K(o=-1,f=-1.8) USER MOD Set 2.1: A 11 ASN : amide:sc= 1.19 K(o=2.4,f=-10!) USER MOD Set 2.2: A 19 LYS NZ :NH3+ -131:sc= 1.2 (180deg=0) USER MOD Set 3.1: A 4 LYS NZ :NH3+ 161:sc= -2.41! (180deg=-3.68!) USER MOD Set 3.2: A 32 GLN : amide:sc= -0.91! C(o=-3.3!,f=-20!) USER MOD Single : A 1 CYS N :NH3+ -142:sc= -0.409 (180deg=-2.68!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -122:sc= -3 (180deg=-8.59!) USER MOD Single : A 22 TYR OH : rot 180:sc= -1.23 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -2.36! K(o=-2.4!,f=-0.95) USER MOD Single : A 30 SER OG : rot 180:sc= -0.907 USER MOD Single : A 33 THR OG1 : rot -77:sc= 0.357 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 36 THR OG1 : rot 70:sc= -1.19 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -159:sc= -0.0815 (180deg=-0.595) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.170 -1.413 -0.138 1.00 0.00 N ATOM 2 CA CYS A 1 2.434 -1.427 -1.603 1.00 0.00 C ATOM 3 C CYS A 1 1.128 -1.520 -2.412 1.00 0.00 C ATOM 4 O CYS A 1 0.330 -2.411 -2.191 1.00 0.00 O ATOM 5 CB CYS A 1 3.317 -2.621 -1.982 1.00 0.00 C ATOM 6 SG CYS A 1 3.482 -3.056 -3.731 1.00 0.00 S ATOM 0 H1 CYS A 1 2.832 -0.760 0.328 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.194 -1.099 0.036 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.300 -2.370 0.247 1.00 0.00 H new ATOM 0 HA CYS A 1 2.941 -0.492 -1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.317 -2.430 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.933 -3.496 -1.458 1.00 0.00 H new ATOM 13 N ALA A 2 0.955 -0.601 -3.330 1.00 0.00 N ATOM 14 CA ALA A 2 -0.257 -0.541 -4.216 1.00 0.00 C ATOM 15 C ALA A 2 0.280 -0.289 -5.637 1.00 0.00 C ATOM 16 O ALA A 2 1.474 -0.201 -5.816 1.00 0.00 O ATOM 17 CB ALA A 2 -1.176 0.624 -3.788 1.00 0.00 C ATOM 0 H ALA A 2 1.631 0.141 -3.510 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.842 -1.459 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.050 0.656 -4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.496 0.475 -2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.631 1.565 -3.866 1.00 0.00 H new ATOM 23 N LYS A 3 -0.555 -0.168 -6.630 1.00 0.00 N ATOM 24 CA LYS A 3 -0.036 0.078 -8.013 1.00 0.00 C ATOM 25 C LYS A 3 -0.849 1.193 -8.628 1.00 0.00 C ATOM 26 O LYS A 3 -1.957 1.443 -8.185 1.00 0.00 O ATOM 27 CB LYS A 3 -0.174 -1.204 -8.873 1.00 0.00 C ATOM 28 CG LYS A 3 -1.665 -1.666 -8.957 1.00 0.00 C ATOM 29 CD LYS A 3 -1.818 -2.956 -9.798 1.00 0.00 C ATOM 30 CE LYS A 3 -1.015 -4.107 -9.164 1.00 0.00 C ATOM 31 NZ LYS A 3 -1.197 -5.357 -9.967 1.00 0.00 N ATOM 0 H LYS A 3 -1.570 -0.228 -6.550 1.00 0.00 H new ATOM 0 HA LYS A 3 1.018 0.352 -7.971 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.209 -1.016 -9.876 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.434 -2.001 -8.444 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.049 -1.839 -7.952 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.268 -0.871 -9.396 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.870 -3.232 -9.865 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.470 -2.778 -10.815 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.042 -3.844 -9.119 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.346 -4.271 -8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.653 -6.130 -9.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.205 -5.613 -9.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.860 -5.198 -10.938 1.00 0.00 H new ATOM 45 N LYS A 4 -0.300 1.832 -9.627 1.00 0.00 N ATOM 46 CA LYS A 4 -1.085 2.926 -10.248 1.00 0.00 C ATOM 47 C LYS A 4 -2.271 2.210 -10.941 1.00 0.00 C ATOM 48 O LYS A 4 -2.064 1.196 -11.579 1.00 0.00 O ATOM 49 CB LYS A 4 -0.239 3.701 -11.303 1.00 0.00 C ATOM 50 CG LYS A 4 0.252 2.810 -12.484 1.00 0.00 C ATOM 51 CD LYS A 4 1.017 3.617 -13.576 1.00 0.00 C ATOM 52 CE LYS A 4 0.085 4.460 -14.489 1.00 0.00 C ATOM 53 NZ LYS A 4 -0.568 5.572 -13.728 1.00 0.00 N ATOM 0 H LYS A 4 0.622 1.651 -10.024 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.406 3.661 -9.510 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.834 4.523 -11.701 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.626 4.144 -10.809 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.903 2.027 -12.095 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.605 2.315 -12.940 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.734 4.280 -13.091 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.589 2.925 -14.194 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.661 4.873 -15.317 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.680 3.816 -14.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.914 6.292 -14.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.367 5.195 -13.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.123 6.002 -13.081 1.00 0.00 H new ATOM 67 N ARG A 5 -3.453 2.753 -10.801 1.00 0.00 N ATOM 68 CA ARG A 5 -4.756 2.242 -11.377 1.00 0.00 C ATOM 69 C ARG A 5 -5.759 2.299 -10.233 1.00 0.00 C ATOM 70 O ARG A 5 -6.900 2.649 -10.436 1.00 0.00 O ATOM 71 CB ARG A 5 -4.680 0.753 -11.894 1.00 0.00 C ATOM 72 CG ARG A 5 -6.113 0.222 -12.200 1.00 0.00 C ATOM 73 CD ARG A 5 -6.044 -1.021 -13.104 1.00 0.00 C ATOM 74 NE ARG A 5 -5.916 -0.560 -14.527 1.00 0.00 N ATOM 75 CZ ARG A 5 -6.782 -0.994 -15.399 1.00 0.00 C ATOM 76 NH1 ARG A 5 -7.982 -0.497 -15.332 1.00 0.00 N ATOM 77 NH2 ARG A 5 -6.378 -1.890 -16.253 1.00 0.00 N ATOM 0 H ARG A 5 -3.583 3.609 -10.262 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.024 2.852 -12.240 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.065 0.702 -12.792 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.202 0.123 -11.144 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.622 -0.026 -11.269 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.700 1.001 -12.687 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.193 -1.645 -12.829 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.939 -1.631 -12.981 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.170 0.077 -14.805 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.207 0.198 -14.620 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.698 -0.802 -15.991 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.415 -2.226 -16.223 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.024 -2.256 -16.952 1.00 0.00 H new ATOM 91 N ASN A 6 -5.302 1.949 -9.065 1.00 0.00 N ATOM 92 CA ASN A 6 -6.185 1.972 -7.859 1.00 0.00 C ATOM 93 C ASN A 6 -5.549 3.054 -7.043 1.00 0.00 C ATOM 94 O ASN A 6 -4.422 3.456 -7.301 1.00 0.00 O ATOM 95 CB ASN A 6 -6.119 0.662 -7.074 1.00 0.00 C ATOM 96 CG ASN A 6 -7.339 0.649 -6.160 1.00 0.00 C ATOM 97 OD1 ASN A 6 -8.392 0.198 -6.553 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.272 1.131 -4.954 1.00 0.00 N ATOM 0 H ASN A 6 -4.345 1.644 -8.889 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.236 2.120 -8.109 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.128 -0.195 -7.747 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.198 0.602 -6.494 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.098 1.125 -4.356 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.393 1.515 -4.606 1.00 0.00 H new ATOM 105 N TRP A 7 -6.289 3.506 -6.083 1.00 0.00 N ATOM 106 CA TRP A 7 -5.722 4.562 -5.255 1.00 0.00 C ATOM 107 C TRP A 7 -5.622 4.260 -3.785 1.00 0.00 C ATOM 108 O TRP A 7 -6.090 3.256 -3.288 1.00 0.00 O ATOM 109 CB TRP A 7 -6.557 5.797 -5.516 1.00 0.00 C ATOM 110 CG TRP A 7 -7.976 5.850 -5.027 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.418 5.521 -3.805 1.00 0.00 C ATOM 112 CD2 TRP A 7 -9.058 6.336 -5.689 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.688 5.783 -3.658 1.00 0.00 N ATOM 114 CE2 TRP A 7 -10.114 6.281 -4.790 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.234 6.819 -6.969 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.372 6.724 -5.190 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.486 7.260 -7.372 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.558 7.215 -6.482 1.00 0.00 C ATOM 0 H TRP A 7 -7.232 3.196 -5.848 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.677 4.693 -5.538 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.030 6.645 -5.080 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.578 5.955 -6.594 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.797 5.090 -3.034 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -10.245 5.628 -2.817 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.400 6.854 -7.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.203 6.687 -4.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.630 7.638 -8.374 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.533 7.560 -6.793 1.00 0.00 H new ATOM 129 N CYS A 8 -4.982 5.213 -3.177 1.00 0.00 N ATOM 130 CA CYS A 8 -4.704 5.250 -1.719 1.00 0.00 C ATOM 131 C CYS A 8 -5.647 6.301 -1.104 1.00 0.00 C ATOM 132 O CYS A 8 -5.832 6.381 0.092 1.00 0.00 O ATOM 133 CB CYS A 8 -3.229 5.615 -1.608 1.00 0.00 C ATOM 134 SG CYS A 8 -2.647 6.641 -2.985 1.00 0.00 S ATOM 0 H CYS A 8 -4.615 6.026 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.880 4.315 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.061 6.146 -0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.636 4.701 -1.567 1.00 0.00 H new ATOM 139 N GLY A 9 -6.231 7.122 -1.939 1.00 0.00 N ATOM 140 CA GLY A 9 -7.170 8.175 -1.434 1.00 0.00 C ATOM 141 C GLY A 9 -6.345 9.402 -1.065 1.00 0.00 C ATOM 142 O GLY A 9 -6.621 10.512 -1.467 1.00 0.00 O ATOM 0 H GLY A 9 -6.099 7.110 -2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.907 8.426 -2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.721 7.811 -0.567 1.00 0.00 H new ATOM 146 N LYS A 10 -5.352 9.101 -0.279 1.00 0.00 N ATOM 147 CA LYS A 10 -4.352 10.056 0.267 1.00 0.00 C ATOM 148 C LYS A 10 -3.099 9.213 0.371 1.00 0.00 C ATOM 149 O LYS A 10 -3.215 8.012 0.426 1.00 0.00 O ATOM 150 CB LYS A 10 -4.842 10.516 1.646 1.00 0.00 C ATOM 151 CG LYS A 10 -5.005 9.216 2.525 1.00 0.00 C ATOM 152 CD LYS A 10 -5.662 9.456 3.873 1.00 0.00 C ATOM 153 CE LYS A 10 -7.138 9.925 3.672 1.00 0.00 C ATOM 154 NZ LYS A 10 -7.857 10.001 4.983 1.00 0.00 N ATOM 0 H LYS A 10 -5.184 8.144 0.031 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.188 10.952 -0.331 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.129 11.204 2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.790 11.048 1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.595 8.487 1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.022 8.774 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.640 8.541 4.466 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.105 10.210 4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.151 10.902 3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.656 9.234 3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.836 10.315 4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.863 9.062 5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.373 10.679 5.606 1.00 0.00 H new ATOM 168 N ASN A 11 -1.963 9.849 0.403 1.00 0.00 N ATOM 169 CA ASN A 11 -0.641 9.144 0.503 1.00 0.00 C ATOM 170 C ASN A 11 -0.587 7.757 1.177 1.00 0.00 C ATOM 171 O ASN A 11 0.295 7.008 0.808 1.00 0.00 O ATOM 172 CB ASN A 11 0.365 10.048 1.236 1.00 0.00 C ATOM 173 CG ASN A 11 1.701 9.961 0.499 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.215 10.985 0.085 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.294 8.817 0.298 1.00 0.00 N ATOM 0 H ASN A 11 -1.887 10.865 0.363 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.404 8.948 -0.543 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.008 11.078 1.257 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.480 9.729 2.272 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.182 8.784 -0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.870 7.955 0.642 1.00 0.00 H new ATOM 182 N GLU A 12 -1.494 7.492 2.096 1.00 0.00 N ATOM 183 CA GLU A 12 -1.603 6.197 2.870 1.00 0.00 C ATOM 184 C GLU A 12 -0.457 5.194 2.555 1.00 0.00 C ATOM 185 O GLU A 12 0.672 5.451 2.935 1.00 0.00 O ATOM 186 CB GLU A 12 -3.033 5.655 2.523 1.00 0.00 C ATOM 187 CG GLU A 12 -3.557 4.633 3.555 1.00 0.00 C ATOM 188 CD GLU A 12 -5.039 4.372 3.239 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.261 3.706 2.243 1.00 0.00 O ATOM 190 OE2 GLU A 12 -5.854 4.862 4.007 1.00 0.00 O ATOM 0 H GLU A 12 -2.212 8.168 2.358 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.485 6.351 3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.728 6.492 2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.010 5.189 1.538 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.985 3.707 3.501 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.444 5.019 4.568 1.00 0.00 H new ATOM 197 N ASP A 13 -0.760 4.099 1.898 1.00 0.00 N ATOM 198 CA ASP A 13 0.288 3.081 1.537 1.00 0.00 C ATOM 199 C ASP A 13 0.252 2.872 0.012 1.00 0.00 C ATOM 200 O ASP A 13 -0.786 2.932 -0.619 1.00 0.00 O ATOM 201 CB ASP A 13 0.017 1.693 2.258 1.00 0.00 C ATOM 202 CG ASP A 13 0.804 0.548 1.574 1.00 0.00 C ATOM 203 OD1 ASP A 13 0.346 0.135 0.526 1.00 0.00 O ATOM 204 OD2 ASP A 13 1.831 0.097 2.051 1.00 0.00 O ATOM 0 H ASP A 13 -1.703 3.861 1.590 1.00 0.00 H new ATOM 0 HA ASP A 13 1.262 3.446 1.861 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.306 1.762 3.307 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.050 1.470 2.235 1.00 0.00 H new ATOM 209 N CYS A 14 1.414 2.643 -0.518 1.00 0.00 N ATOM 210 CA CYS A 14 1.612 2.403 -1.969 1.00 0.00 C ATOM 211 C CYS A 14 2.938 1.729 -2.091 1.00 0.00 C ATOM 212 O CYS A 14 3.641 1.506 -1.123 1.00 0.00 O ATOM 213 CB CYS A 14 1.572 3.724 -2.731 1.00 0.00 C ATOM 214 SG CYS A 14 -0.009 3.924 -3.591 1.00 0.00 S ATOM 0 H CYS A 14 2.278 2.611 0.024 1.00 0.00 H new ATOM 0 HA CYS A 14 0.826 1.781 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.722 4.553 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.390 3.758 -3.451 1.00 0.00 H new ATOM 219 N CYS A 15 3.254 1.387 -3.300 1.00 0.00 N ATOM 220 CA CYS A 15 4.541 0.709 -3.567 1.00 0.00 C ATOM 221 C CYS A 15 5.468 1.822 -4.039 1.00 0.00 C ATOM 222 O CYS A 15 5.554 2.116 -5.216 1.00 0.00 O ATOM 223 CB CYS A 15 4.267 -0.333 -4.624 1.00 0.00 C ATOM 224 SG CYS A 15 5.038 -1.952 -4.399 1.00 0.00 S ATOM 0 H CYS A 15 2.671 1.549 -4.121 1.00 0.00 H new ATOM 0 HA CYS A 15 4.995 0.198 -2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.188 -0.477 -4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.591 0.066 -5.585 1.00 0.00 H new ATOM 229 N CYS A 16 6.103 2.403 -3.052 1.00 0.00 N ATOM 230 CA CYS A 16 7.053 3.508 -3.285 1.00 0.00 C ATOM 231 C CYS A 16 7.913 3.298 -4.544 1.00 0.00 C ATOM 232 O CYS A 16 8.350 2.204 -4.845 1.00 0.00 O ATOM 233 CB CYS A 16 7.951 3.630 -2.057 1.00 0.00 C ATOM 234 SG CYS A 16 7.204 4.127 -0.481 1.00 0.00 S ATOM 0 H CYS A 16 5.992 2.143 -2.072 1.00 0.00 H new ATOM 0 HA CYS A 16 6.482 4.422 -3.449 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.435 2.666 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.737 4.348 -2.292 1.00 0.00 H new ATOM 239 N PRO A 17 8.141 4.380 -5.242 1.00 0.00 N ATOM 240 CA PRO A 17 7.746 5.764 -4.870 1.00 0.00 C ATOM 241 C PRO A 17 6.277 5.908 -5.307 1.00 0.00 C ATOM 242 O PRO A 17 5.819 5.308 -6.261 1.00 0.00 O ATOM 243 CB PRO A 17 8.742 6.644 -5.609 1.00 0.00 C ATOM 244 CG PRO A 17 8.789 5.903 -6.958 1.00 0.00 C ATOM 245 CD PRO A 17 8.843 4.414 -6.554 1.00 0.00 C ATOM 0 HA PRO A 17 7.781 6.032 -3.814 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.397 7.673 -5.709 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.714 6.680 -5.117 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.911 6.122 -7.566 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.662 6.191 -7.543 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.347 3.781 -7.290 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.870 4.059 -6.468 1.00 0.00 H new ATOM 253 N MET A 18 5.590 6.695 -4.530 1.00 0.00 N ATOM 254 CA MET A 18 4.149 7.001 -4.731 1.00 0.00 C ATOM 255 C MET A 18 3.747 8.226 -3.959 1.00 0.00 C ATOM 256 O MET A 18 4.405 8.644 -3.025 1.00 0.00 O ATOM 257 CB MET A 18 3.277 5.864 -4.255 1.00 0.00 C ATOM 258 CG MET A 18 2.035 5.893 -5.153 1.00 0.00 C ATOM 259 SD MET A 18 2.420 5.733 -6.911 1.00 0.00 S ATOM 260 CE MET A 18 2.952 4.008 -6.782 1.00 0.00 C ATOM 0 H MET A 18 5.994 7.163 -3.719 1.00 0.00 H new ATOM 0 HA MET A 18 4.011 7.160 -5.800 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.798 4.910 -4.337 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.006 5.990 -3.207 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.364 5.085 -4.860 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.499 6.828 -4.989 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.979 3.917 -7.136 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.896 3.687 -5.742 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.301 3.380 -7.391 1.00 0.00 H new ATOM 270 N LYS A 19 2.647 8.740 -4.407 1.00 0.00 N ATOM 271 CA LYS A 19 2.018 9.933 -3.822 1.00 0.00 C ATOM 272 C LYS A 19 0.550 9.662 -4.181 1.00 0.00 C ATOM 273 O LYS A 19 0.328 8.962 -5.159 1.00 0.00 O ATOM 274 CB LYS A 19 2.603 11.175 -4.531 1.00 0.00 C ATOM 275 CG LYS A 19 1.978 12.476 -3.989 1.00 0.00 C ATOM 276 CD LYS A 19 2.265 12.533 -2.485 1.00 0.00 C ATOM 277 CE LYS A 19 1.922 13.893 -1.888 1.00 0.00 C ATOM 278 NZ LYS A 19 1.840 13.708 -0.410 1.00 0.00 N ATOM 0 H LYS A 19 2.134 8.355 -5.200 1.00 0.00 H new ATOM 0 HA LYS A 19 2.164 10.113 -2.757 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.683 11.202 -4.390 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.424 11.102 -5.604 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.402 13.344 -4.493 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.904 12.492 -4.175 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.690 11.759 -1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.318 12.315 -2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.683 14.630 -2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.976 14.261 -2.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.960 14.133 -0.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.849 12.692 -0.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.654 14.170 0.043 1.00 0.00 H new ATOM 292 N CYS A 20 -0.424 10.162 -3.456 1.00 0.00 N ATOM 293 CA CYS A 20 -1.796 9.847 -3.905 1.00 0.00 C ATOM 294 C CYS A 20 -2.044 11.169 -4.614 1.00 0.00 C ATOM 295 O CYS A 20 -1.854 12.230 -4.041 1.00 0.00 O ATOM 296 CB CYS A 20 -2.667 9.619 -2.696 1.00 0.00 C ATOM 297 SG CYS A 20 -3.838 8.273 -2.971 1.00 0.00 S ATOM 0 H CYS A 20 -0.330 10.741 -2.621 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.975 8.961 -4.514 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.042 9.388 -1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.211 10.534 -2.460 1.00 0.00 H new ATOM 302 N ILE A 21 -2.448 11.024 -5.842 1.00 0.00 N ATOM 303 CA ILE A 21 -2.728 12.186 -6.727 1.00 0.00 C ATOM 304 C ILE A 21 -4.209 12.502 -6.836 1.00 0.00 C ATOM 305 O ILE A 21 -5.026 11.662 -6.543 1.00 0.00 O ATOM 306 CB ILE A 21 -2.070 11.787 -8.055 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.614 11.272 -7.779 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.043 12.940 -9.068 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.171 12.255 -6.977 1.00 0.00 C ATOM 0 H ILE A 21 -2.601 10.117 -6.283 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.325 13.123 -6.342 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.671 10.993 -8.498 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.658 10.321 -7.249 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.107 11.086 -8.726 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.567 12.604 -9.989 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.063 13.260 -9.282 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.480 13.776 -8.653 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.174 11.865 -6.805 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.236 13.198 -7.520 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.323 12.421 -6.020 1.00 0.00 H new ATOM 321 N TYR A 22 -4.488 13.701 -7.271 1.00 0.00 N ATOM 322 CA TYR A 22 -5.884 14.180 -7.420 1.00 0.00 C ATOM 323 C TYR A 22 -6.052 14.779 -8.822 1.00 0.00 C ATOM 324 O TYR A 22 -5.089 15.149 -9.466 1.00 0.00 O ATOM 325 CB TYR A 22 -6.093 15.220 -6.299 1.00 0.00 C ATOM 326 CG TYR A 22 -5.638 14.566 -4.981 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.479 13.809 -4.195 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.328 14.714 -4.592 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.013 13.206 -3.043 1.00 0.00 C ATOM 330 CE2 TYR A 22 -3.860 14.119 -3.451 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.694 13.363 -2.665 1.00 0.00 C ATOM 332 OH TYR A 22 -4.192 12.801 -1.511 1.00 0.00 O ATOM 0 H TYR A 22 -3.780 14.386 -7.536 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.627 13.388 -7.327 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.516 16.123 -6.500 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.140 15.517 -6.240 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.513 13.686 -4.482 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.658 15.308 -5.195 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.681 12.611 -2.437 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.826 14.246 -3.167 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.242 13.026 -1.424 1.00 0.00 H new ATOM 342 N ALA A 23 -7.286 14.847 -9.230 1.00 0.00 N ATOM 343 CA ALA A 23 -7.684 15.401 -10.556 1.00 0.00 C ATOM 344 C ALA A 23 -8.915 16.266 -10.255 1.00 0.00 C ATOM 345 O ALA A 23 -9.376 16.300 -9.126 1.00 0.00 O ATOM 346 CB ALA A 23 -8.062 14.251 -11.515 1.00 0.00 C ATOM 0 H ALA A 23 -8.075 14.525 -8.670 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.884 15.968 -11.032 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.352 14.664 -12.481 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.206 13.589 -11.645 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.896 13.687 -11.096 1.00 0.00 H new ATOM 352 N TRP A 24 -9.432 16.944 -11.247 1.00 0.00 N ATOM 353 CA TRP A 24 -10.638 17.783 -10.976 1.00 0.00 C ATOM 354 C TRP A 24 -11.706 16.796 -10.458 1.00 0.00 C ATOM 355 O TRP A 24 -12.068 15.884 -11.176 1.00 0.00 O ATOM 356 CB TRP A 24 -11.111 18.492 -12.309 1.00 0.00 C ATOM 357 CG TRP A 24 -12.650 18.527 -12.325 1.00 0.00 C ATOM 358 CD1 TRP A 24 -13.479 18.036 -13.303 1.00 0.00 C ATOM 359 CD2 TRP A 24 -13.487 19.000 -11.341 1.00 0.00 C ATOM 360 NE1 TRP A 24 -14.735 18.173 -12.981 1.00 0.00 N ATOM 361 CE2 TRP A 24 -14.775 18.748 -11.806 1.00 0.00 C ATOM 362 CE3 TRP A 24 -13.301 19.606 -10.098 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -15.873 19.096 -11.029 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -14.399 19.955 -9.323 1.00 0.00 C ATOM 365 CH2 TRP A 24 -15.687 19.699 -9.787 1.00 0.00 C ATOM 0 H TRP A 24 -9.085 16.955 -12.206 1.00 0.00 H new ATOM 0 HA TRP A 24 -10.445 18.575 -10.252 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.709 19.504 -12.363 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.735 17.953 -13.179 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.134 17.591 -14.225 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.538 17.885 -13.541 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.302 19.804 -9.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.872 18.899 -11.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.254 20.425 -8.361 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -16.542 19.968 -9.184 1.00 0.00 H new ATOM 376 N TYR A 25 -12.156 17.010 -9.246 1.00 0.00 N ATOM 377 CA TYR A 25 -13.194 16.130 -8.624 1.00 0.00 C ATOM 378 C TYR A 25 -13.402 16.517 -7.160 1.00 0.00 C ATOM 379 O TYR A 25 -14.518 16.755 -6.752 1.00 0.00 O ATOM 380 CB TYR A 25 -12.755 14.640 -8.682 1.00 0.00 C ATOM 381 CG TYR A 25 -13.830 13.865 -9.445 1.00 0.00 C ATOM 382 CD1 TYR A 25 -15.091 13.714 -8.906 1.00 0.00 C ATOM 383 CD2 TYR A 25 -13.555 13.314 -10.679 1.00 0.00 C ATOM 384 CE1 TYR A 25 -16.056 13.019 -9.592 1.00 0.00 C ATOM 385 CE2 TYR A 25 -14.523 12.617 -11.366 1.00 0.00 C ATOM 386 CZ TYR A 25 -15.781 12.468 -10.823 1.00 0.00 C ATOM 387 OH TYR A 25 -16.771 11.776 -11.483 1.00 0.00 O ATOM 0 H TYR A 25 -11.840 17.774 -8.649 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.122 16.259 -9.181 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.790 14.545 -9.180 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.636 14.238 -7.676 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -15.320 14.144 -7.942 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.572 13.430 -11.110 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.040 12.904 -9.162 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.297 12.187 -12.330 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.425 11.448 -12.339 1.00 0.00 H new ATOM 397 N ASN A 26 -12.311 16.562 -6.435 1.00 0.00 N ATOM 398 CA ASN A 26 -12.264 16.918 -4.969 1.00 0.00 C ATOM 399 C ASN A 26 -11.027 16.261 -4.325 1.00 0.00 C ATOM 400 O ASN A 26 -9.955 16.811 -4.456 1.00 0.00 O ATOM 401 CB ASN A 26 -13.588 16.430 -4.224 1.00 0.00 C ATOM 402 CG ASN A 26 -13.409 16.370 -2.696 1.00 0.00 C ATOM 403 OD1 ASN A 26 -13.215 15.301 -2.158 1.00 0.00 O ATOM 404 ND2 ASN A 26 -13.448 17.432 -1.951 1.00 0.00 N ATOM 0 H ASN A 26 -11.391 16.354 -6.822 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.199 18.002 -4.872 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.408 17.106 -4.465 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.868 15.444 -4.594 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -13.317 17.353 -0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.609 18.346 -2.374 1.00 0.00 H new ATOM 411 N GLN A 27 -11.157 15.138 -3.666 1.00 0.00 N ATOM 412 CA GLN A 27 -9.986 14.471 -3.022 1.00 0.00 C ATOM 413 C GLN A 27 -9.894 12.959 -3.286 1.00 0.00 C ATOM 414 O GLN A 27 -9.854 12.172 -2.359 1.00 0.00 O ATOM 415 CB GLN A 27 -10.072 14.760 -1.501 1.00 0.00 C ATOM 416 CG GLN A 27 -9.741 16.245 -1.233 1.00 0.00 C ATOM 417 CD GLN A 27 -10.050 16.549 0.227 1.00 0.00 C ATOM 418 OE1 GLN A 27 -11.190 16.717 0.604 1.00 0.00 O ATOM 419 NE2 GLN A 27 -9.091 16.626 1.103 1.00 0.00 N ATOM 0 H GLN A 27 -12.043 14.646 -3.545 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.077 14.880 -3.463 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.071 14.528 -1.133 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.376 14.119 -0.959 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.691 16.445 -1.448 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.329 16.889 -1.887 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.123 16.489 0.813 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.307 16.824 2.080 1.00 0.00 H new ATOM 428 N GLN A 28 -9.860 12.582 -4.537 1.00 0.00 N ATOM 429 CA GLN A 28 -9.756 11.120 -4.857 1.00 0.00 C ATOM 430 C GLN A 28 -8.257 10.966 -4.977 1.00 0.00 C ATOM 431 O GLN A 28 -7.655 11.812 -5.605 1.00 0.00 O ATOM 432 CB GLN A 28 -10.360 10.755 -6.218 1.00 0.00 C ATOM 433 CG GLN A 28 -11.879 10.904 -6.264 1.00 0.00 C ATOM 434 CD GLN A 28 -12.333 10.597 -7.699 1.00 0.00 C ATOM 435 OE1 GLN A 28 -11.860 9.674 -8.329 1.00 0.00 O ATOM 436 NE2 GLN A 28 -13.241 11.334 -8.262 1.00 0.00 N ATOM 0 H GLN A 28 -9.899 13.208 -5.342 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.271 10.501 -4.122 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.916 11.388 -6.986 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.095 9.726 -6.461 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.352 10.221 -5.558 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -12.174 11.913 -5.977 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.653 12.115 -7.751 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.543 11.132 -9.215 1.00 0.00 H new ATOM 445 N GLY A 29 -7.692 9.930 -4.426 1.00 0.00 N ATOM 446 CA GLY A 29 -6.207 9.808 -4.549 1.00 0.00 C ATOM 447 C GLY A 29 -5.887 8.809 -5.638 1.00 0.00 C ATOM 448 O GLY A 29 -6.784 8.369 -6.326 1.00 0.00 O ATOM 0 H GLY A 29 -8.168 9.187 -3.914 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.767 10.777 -4.785 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.775 9.484 -3.602 1.00 0.00 H new ATOM 452 N SER A 30 -4.642 8.457 -5.818 1.00 0.00 N ATOM 453 CA SER A 30 -4.289 7.454 -6.877 1.00 0.00 C ATOM 454 C SER A 30 -2.824 7.139 -6.705 1.00 0.00 C ATOM 455 O SER A 30 -2.058 8.072 -6.559 1.00 0.00 O ATOM 456 CB SER A 30 -4.589 8.035 -8.309 1.00 0.00 C ATOM 457 OG SER A 30 -3.548 8.929 -8.676 1.00 0.00 O ATOM 0 H SER A 30 -3.853 8.817 -5.281 1.00 0.00 H new ATOM 0 HA SER A 30 -4.886 6.547 -6.779 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.663 7.226 -9.035 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.548 8.553 -8.311 1.00 0.00 H new ATOM 0 HG SER A 30 -3.728 9.293 -9.568 1.00 0.00 H new ATOM 463 N CYS A 31 -2.469 5.884 -6.732 1.00 0.00 N ATOM 464 CA CYS A 31 -1.036 5.502 -6.565 1.00 0.00 C ATOM 465 C CYS A 31 -0.262 6.019 -7.811 1.00 0.00 C ATOM 466 O CYS A 31 -0.025 5.284 -8.753 1.00 0.00 O ATOM 467 CB CYS A 31 -1.025 3.953 -6.410 1.00 0.00 C ATOM 468 SG CYS A 31 0.284 3.159 -5.443 1.00 0.00 S ATOM 0 H CYS A 31 -3.111 5.103 -6.863 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.548 5.938 -5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.978 3.663 -5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.995 3.525 -7.412 1.00 0.00 H new ATOM 473 N GLN A 32 0.098 7.279 -7.768 1.00 0.00 N ATOM 474 CA GLN A 32 0.839 7.931 -8.885 1.00 0.00 C ATOM 475 C GLN A 32 1.965 8.711 -8.193 1.00 0.00 C ATOM 476 O GLN A 32 1.776 9.691 -7.504 1.00 0.00 O ATOM 477 CB GLN A 32 -0.255 8.727 -9.665 1.00 0.00 C ATOM 478 CG GLN A 32 0.297 9.429 -10.941 1.00 0.00 C ATOM 479 CD GLN A 32 -0.297 8.784 -12.222 1.00 0.00 C ATOM 480 OE1 GLN A 32 -0.020 7.652 -12.586 1.00 0.00 O ATOM 481 NE2 GLN A 32 -1.133 9.482 -12.938 1.00 0.00 N ATOM 0 H GLN A 32 -0.099 7.897 -6.981 1.00 0.00 H new ATOM 0 HA GLN A 32 1.334 7.311 -9.633 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.058 8.047 -9.950 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.691 9.476 -9.005 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.050 10.490 -10.914 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.384 9.355 -10.961 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.380 10.430 -12.654 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.541 9.080 -13.782 1.00 0.00 H new ATOM 490 N THR A 33 3.158 8.231 -8.418 1.00 0.00 N ATOM 491 CA THR A 33 4.357 8.857 -7.800 1.00 0.00 C ATOM 492 C THR A 33 4.918 10.145 -8.455 1.00 0.00 C ATOM 493 O THR A 33 6.066 10.244 -8.853 1.00 0.00 O ATOM 494 CB THR A 33 5.400 7.747 -7.753 1.00 0.00 C ATOM 495 OG1 THR A 33 6.452 8.258 -6.949 1.00 0.00 O ATOM 496 CG2 THR A 33 5.989 7.328 -9.067 1.00 0.00 C ATOM 0 H THR A 33 3.353 7.424 -9.010 1.00 0.00 H new ATOM 0 HA THR A 33 4.066 9.242 -6.823 1.00 0.00 H new ATOM 0 HB THR A 33 4.903 6.853 -7.377 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.982 8.896 -7.471 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.717 6.533 -8.903 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.197 6.965 -9.722 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.482 8.181 -9.533 1.00 0.00 H new ATOM 504 N THR A 34 4.074 11.132 -8.530 1.00 0.00 N ATOM 505 CA THR A 34 4.498 12.427 -9.144 1.00 0.00 C ATOM 506 C THR A 34 4.068 13.600 -8.306 1.00 0.00 C ATOM 507 O THR A 34 3.399 13.414 -7.312 1.00 0.00 O ATOM 508 CB THR A 34 3.905 12.462 -10.566 1.00 0.00 C ATOM 509 OG1 THR A 34 4.251 13.731 -11.118 1.00 0.00 O ATOM 510 CG2 THR A 34 2.383 12.419 -10.439 1.00 0.00 C ATOM 0 H THR A 34 3.111 11.103 -8.195 1.00 0.00 H new ATOM 0 HA THR A 34 5.584 12.500 -9.195 1.00 0.00 H new ATOM 0 HB THR A 34 4.269 11.635 -11.176 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.895 13.800 -12.028 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.934 12.443 -11.432 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.086 11.503 -9.928 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.041 13.281 -9.866 1.00 0.00 H new ATOM 518 N ILE A 35 4.506 14.742 -8.768 1.00 0.00 N ATOM 519 CA ILE A 35 4.286 16.104 -8.188 1.00 0.00 C ATOM 520 C ILE A 35 5.323 16.148 -7.057 1.00 0.00 C ATOM 521 O ILE A 35 6.145 17.035 -6.970 1.00 0.00 O ATOM 522 CB ILE A 35 2.771 16.259 -7.684 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.417 17.777 -7.851 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.539 15.878 -6.192 1.00 0.00 C ATOM 525 CD1 ILE A 35 0.920 18.030 -7.574 1.00 0.00 C ATOM 0 H ILE A 35 5.069 14.782 -9.618 1.00 0.00 H new ATOM 0 HA ILE A 35 4.414 16.931 -8.887 1.00 0.00 H new ATOM 0 HB ILE A 35 2.152 15.578 -8.268 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.023 18.373 -7.168 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.663 18.102 -8.862 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.487 16.014 -5.941 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.818 14.836 -6.035 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.150 16.517 -5.554 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.701 19.091 -7.697 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.318 17.452 -8.275 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.682 17.726 -6.555 1.00 0.00 H new ATOM 537 N THR A 36 5.247 15.155 -6.218 1.00 0.00 N ATOM 538 CA THR A 36 6.176 15.025 -5.065 1.00 0.00 C ATOM 539 C THR A 36 6.514 13.538 -4.899 1.00 0.00 C ATOM 540 O THR A 36 6.849 13.101 -3.817 1.00 0.00 O ATOM 541 CB THR A 36 5.497 15.595 -3.778 1.00 0.00 C ATOM 542 OG1 THR A 36 4.195 15.026 -3.694 1.00 0.00 O ATOM 543 CG2 THR A 36 5.261 17.116 -3.866 1.00 0.00 C ATOM 0 H THR A 36 4.558 14.406 -6.287 1.00 0.00 H new ATOM 0 HA THR A 36 7.092 15.590 -5.235 1.00 0.00 H new ATOM 0 HB THR A 36 6.148 15.367 -2.934 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.268 14.072 -3.482 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.787 17.464 -2.948 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.216 17.625 -3.998 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.613 17.335 -4.715 1.00 0.00 H new ATOM 551 N GLY A 37 6.431 12.781 -5.965 1.00 0.00 N ATOM 552 CA GLY A 37 6.749 11.323 -5.869 1.00 0.00 C ATOM 553 C GLY A 37 8.135 11.040 -6.421 1.00 0.00 C ATOM 554 O GLY A 37 8.370 10.056 -7.093 1.00 0.00 O ATOM 0 H GLY A 37 6.158 13.107 -6.892 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.693 11.001 -4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.007 10.746 -6.421 1.00 0.00 H new ATOM 558 N LEU A 38 9.015 11.949 -6.099 1.00 0.00 N ATOM 559 CA LEU A 38 10.434 11.835 -6.559 1.00 0.00 C ATOM 560 C LEU A 38 11.470 12.033 -5.441 1.00 0.00 C ATOM 561 O LEU A 38 12.239 11.139 -5.150 1.00 0.00 O ATOM 562 CB LEU A 38 10.540 12.865 -7.705 1.00 0.00 C ATOM 563 CG LEU A 38 11.962 13.061 -8.357 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.974 13.821 -7.458 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.575 11.695 -8.727 1.00 0.00 C ATOM 0 H LEU A 38 8.813 12.773 -5.533 1.00 0.00 H new ATOM 0 HA LEU A 38 10.672 10.827 -6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.844 12.571 -8.491 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.204 13.830 -7.326 1.00 0.00 H new ATOM 0 HG LEU A 38 11.789 13.673 -9.242 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.926 13.913 -7.980 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.586 14.814 -7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 38 13.121 13.270 -6.529 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.557 11.846 -9.176 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.677 11.087 -7.828 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.925 11.185 -9.438 1.00 0.00 H new ATOM 577 N PHE A 39 11.489 13.179 -4.812 1.00 0.00 N ATOM 578 CA PHE A 39 12.484 13.437 -3.713 1.00 0.00 C ATOM 579 C PHE A 39 11.863 13.022 -2.373 1.00 0.00 C ATOM 580 O PHE A 39 11.952 13.698 -1.365 1.00 0.00 O ATOM 581 CB PHE A 39 12.839 14.957 -3.715 1.00 0.00 C ATOM 582 CG PHE A 39 11.539 15.786 -3.672 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.860 16.101 -4.836 1.00 0.00 C ATOM 584 CD2 PHE A 39 11.018 16.211 -2.465 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.684 16.823 -4.794 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.845 16.932 -2.418 1.00 0.00 C ATOM 587 CZ PHE A 39 9.178 17.239 -3.582 1.00 0.00 C ATOM 0 H PHE A 39 10.857 13.955 -5.009 1.00 0.00 H new ATOM 0 HA PHE A 39 13.395 12.859 -3.867 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.465 15.197 -2.856 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.413 15.207 -4.607 1.00 0.00 H new ATOM 0 HD1 PHE A 39 11.255 15.778 -5.788 1.00 0.00 H new ATOM 0 HD2 PHE A 39 11.536 15.975 -1.547 1.00 0.00 H new ATOM 0 HE1 PHE A 39 9.162 17.061 -5.709 1.00 0.00 H new ATOM 0 HE2 PHE A 39 9.449 17.256 -1.467 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.259 17.805 -3.545 1.00 0.00 H new ATOM 597 N LYS A 40 11.247 11.875 -2.424 1.00 0.00 N ATOM 598 CA LYS A 40 10.572 11.297 -1.234 1.00 0.00 C ATOM 599 C LYS A 40 11.064 9.860 -1.121 1.00 0.00 C ATOM 600 O LYS A 40 10.465 8.988 -1.722 1.00 0.00 O ATOM 601 CB LYS A 40 9.030 11.348 -1.454 1.00 0.00 C ATOM 602 CG LYS A 40 8.254 10.687 -0.272 1.00 0.00 C ATOM 603 CD LYS A 40 8.363 11.565 1.016 1.00 0.00 C ATOM 604 CE LYS A 40 7.645 10.865 2.196 1.00 0.00 C ATOM 605 NZ LYS A 40 7.581 11.768 3.402 1.00 0.00 N ATOM 0 H LYS A 40 11.183 11.301 -3.264 1.00 0.00 H new ATOM 0 HA LYS A 40 10.795 11.846 -0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.712 12.385 -1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.778 10.838 -2.384 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.206 10.559 -0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.656 9.693 -0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.411 11.732 1.265 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.918 12.544 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.636 10.581 1.896 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.172 9.946 2.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.095 11.276 4.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.545 12.018 3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.058 12.634 3.160 1.00 0.00 H new ATOM 619 N LYS A 41 12.120 9.626 -0.388 1.00 0.00 N ATOM 620 CA LYS A 41 12.577 8.207 -0.288 1.00 0.00 C ATOM 621 C LYS A 41 11.525 7.451 0.545 1.00 0.00 C ATOM 622 O LYS A 41 10.624 8.068 1.091 1.00 0.00 O ATOM 623 CB LYS A 41 13.989 8.176 0.391 1.00 0.00 C ATOM 624 CG LYS A 41 14.014 8.718 1.863 1.00 0.00 C ATOM 625 CD LYS A 41 13.346 7.680 2.821 1.00 0.00 C ATOM 626 CE LYS A 41 13.553 7.990 4.295 1.00 0.00 C ATOM 627 NZ LYS A 41 15.016 8.072 4.582 1.00 0.00 N ATOM 0 H LYS A 41 12.665 10.319 0.125 1.00 0.00 H new ATOM 0 HA LYS A 41 12.672 7.734 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.357 7.150 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.681 8.764 -0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 41 15.042 8.905 2.174 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.486 9.670 1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.277 7.642 2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.748 6.690 2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.067 8.931 4.552 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.093 7.216 4.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.179 7.927 5.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.517 7.337 4.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.372 9.009 4.304 1.00 0.00 H new ATOM 641 N CYS A 42 11.673 6.158 0.622 1.00 0.00 N ATOM 642 CA CYS A 42 10.725 5.313 1.399 1.00 0.00 C ATOM 643 C CYS A 42 11.649 4.619 2.427 1.00 0.00 C ATOM 644 O CYS A 42 12.102 3.521 2.140 1.00 0.00 O ATOM 645 CB CYS A 42 10.034 4.338 0.385 1.00 0.00 C ATOM 646 SG CYS A 42 8.545 3.425 0.860 1.00 0.00 S ATOM 647 OXT CYS A 42 11.872 5.254 3.451 1.00 0.00 O ATOM 0 H CYS A 42 12.427 5.641 0.169 1.00 0.00 H new ATOM 0 HA CYS A 42 9.914 5.827 1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.786 4.920 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.781 3.603 0.085 1.00 0.00 H new TER 652 CYS A 42