USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 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 30 SER OG : rot -123:sc= 0.436 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.507 X(o=0.94,f=1.4) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.671! C(o=1.7!,f=-11!) USER MOD Set 2.2: A 40 LYS NZ :NH3+ -122:sc= 2.35 (180deg=-0.491) USER MOD Single : A 1 CYS N :NH3+ -118:sc= -0.823! (180deg=-3.7!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -148:sc= -0.292 (180deg=-1.4!) USER MOD Single : A 6 ASN : amide:sc= -0.501 K(o=-0.5,f=-4.7!) USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= -2.07! (180deg=-3.03!) USER MOD Single : A 18 MET CE :methyl -133:sc= -0.988 (180deg=-4.1!) USER MOD Single : A 19 LYS NZ :NH3+ -149:sc= -3.24! (180deg=-3.77!) USER MOD Single : A 22 TYR OH : rot 30:sc= -1.08! USER MOD Single : A 25 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.217 K(o=-0.22,f=-1) USER MOD Single : A 27 GLN : amide:sc= -0.171 K(o=-0.17,f=-4.6!) USER MOD Single : A 28 GLN : amide:sc= -1 K(o=-1,f=-3.6!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.25 USER MOD Single : A 36 THR OG1 : rot 120:sc= -2.31 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.368 -0.311 -0.225 1.00 0.00 N ATOM 2 CA CYS A 1 1.898 -0.681 -1.556 1.00 0.00 C ATOM 3 C CYS A 1 0.790 -0.810 -2.617 1.00 0.00 C ATOM 4 O CYS A 1 0.058 -1.779 -2.637 1.00 0.00 O ATOM 5 CB CYS A 1 2.663 -2.000 -1.496 1.00 0.00 C ATOM 6 SG CYS A 1 3.125 -2.718 -3.093 1.00 0.00 S ATOM 0 H1 CYS A 1 1.761 0.608 0.062 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.331 -0.245 -0.270 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.638 -1.036 0.470 1.00 0.00 H new ATOM 0 HA CYS A 1 2.567 0.129 -1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.571 -1.845 -0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.056 -2.726 -0.955 1.00 0.00 H new ATOM 13 N ALA A 2 0.690 0.190 -3.459 1.00 0.00 N ATOM 14 CA ALA A 2 -0.323 0.213 -4.557 1.00 0.00 C ATOM 15 C ALA A 2 0.535 0.320 -5.833 1.00 0.00 C ATOM 16 O ALA A 2 1.636 0.832 -5.762 1.00 0.00 O ATOM 17 CB ALA A 2 -1.227 1.443 -4.378 1.00 0.00 C ATOM 0 H ALA A 2 1.288 1.016 -3.428 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.981 -0.656 -4.581 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.970 1.468 -5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.732 1.386 -3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.621 2.348 -4.418 1.00 0.00 H new ATOM 23 N LYS A 3 0.042 -0.132 -6.957 1.00 0.00 N ATOM 24 CA LYS A 3 0.873 -0.044 -8.208 1.00 0.00 C ATOM 25 C LYS A 3 0.104 0.779 -9.257 1.00 0.00 C ATOM 26 O LYS A 3 -0.060 0.348 -10.384 1.00 0.00 O ATOM 27 CB LYS A 3 1.131 -1.508 -8.669 1.00 0.00 C ATOM 28 CG LYS A 3 2.347 -1.588 -9.628 1.00 0.00 C ATOM 29 CD LYS A 3 2.489 -3.009 -10.248 1.00 0.00 C ATOM 30 CE LYS A 3 2.631 -4.122 -9.175 1.00 0.00 C ATOM 31 NZ LYS A 3 2.811 -5.447 -9.853 1.00 0.00 N ATOM 0 H LYS A 3 -0.881 -0.551 -7.069 1.00 0.00 H new ATOM 0 HA LYS A 3 1.828 0.457 -8.050 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.309 -2.140 -7.799 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.244 -1.896 -9.169 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.234 -0.852 -10.424 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.257 -1.333 -9.086 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.618 -3.218 -10.869 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.360 -3.029 -10.903 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.484 -3.913 -8.529 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.746 -4.144 -8.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.906 -6.194 -9.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.984 -5.646 -10.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.667 -5.422 -10.442 1.00 0.00 H new ATOM 45 N LYS A 4 -0.315 1.944 -8.825 1.00 0.00 N ATOM 46 CA LYS A 4 -1.097 2.896 -9.690 1.00 0.00 C ATOM 47 C LYS A 4 -2.422 2.155 -10.010 1.00 0.00 C ATOM 48 O LYS A 4 -2.649 1.078 -9.495 1.00 0.00 O ATOM 49 CB LYS A 4 -0.403 3.216 -11.060 1.00 0.00 C ATOM 50 CG LYS A 4 0.940 3.972 -10.943 1.00 0.00 C ATOM 51 CD LYS A 4 2.115 3.021 -10.595 1.00 0.00 C ATOM 52 CE LYS A 4 3.436 3.651 -11.107 1.00 0.00 C ATOM 53 NZ LYS A 4 3.358 3.782 -12.597 1.00 0.00 N ATOM 0 H LYS A 4 -0.144 2.288 -7.880 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.210 3.843 -9.162 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.232 2.280 -11.593 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.086 3.809 -11.668 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.152 4.481 -11.883 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.857 4.741 -10.175 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.165 2.862 -9.518 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.959 2.045 -11.055 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.591 4.628 -10.649 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.286 3.029 -10.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.308 3.670 -13.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.729 3.047 -12.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.983 4.720 -12.844 1.00 0.00 H new ATOM 67 N ARG A 5 -3.270 2.729 -10.833 1.00 0.00 N ATOM 68 CA ARG A 5 -4.590 2.117 -11.243 1.00 0.00 C ATOM 69 C ARG A 5 -5.617 2.083 -10.094 1.00 0.00 C ATOM 70 O ARG A 5 -6.738 2.515 -10.272 1.00 0.00 O ATOM 71 CB ARG A 5 -4.295 0.684 -11.802 1.00 0.00 C ATOM 72 CG ARG A 5 -5.348 0.335 -12.877 1.00 0.00 C ATOM 73 CD ARG A 5 -4.765 -0.715 -13.837 1.00 0.00 C ATOM 74 NE ARG A 5 -5.729 -0.862 -14.975 1.00 0.00 N ATOM 75 CZ ARG A 5 -5.365 -0.552 -16.182 1.00 0.00 C ATOM 76 NH1 ARG A 5 -4.645 -1.416 -16.828 1.00 0.00 N ATOM 77 NH2 ARG A 5 -5.739 0.596 -16.662 1.00 0.00 N ATOM 0 H ARG A 5 -3.096 3.639 -11.259 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.051 2.737 -12.012 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.293 0.646 -12.230 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.324 -0.048 -10.995 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.253 -0.049 -12.405 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.632 1.231 -13.429 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.786 -0.402 -14.200 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.626 -1.668 -13.326 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.673 -1.206 -14.801 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.387 -2.298 -16.385 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.337 -1.214 -17.779 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.304 1.227 -16.093 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.468 0.866 -17.607 1.00 0.00 H new ATOM 91 N ASN A 6 -5.223 1.573 -8.964 1.00 0.00 N ATOM 92 CA ASN A 6 -6.090 1.477 -7.747 1.00 0.00 C ATOM 93 C ASN A 6 -5.418 2.571 -6.947 1.00 0.00 C ATOM 94 O ASN A 6 -4.243 2.842 -7.142 1.00 0.00 O ATOM 95 CB ASN A 6 -5.921 0.096 -7.065 1.00 0.00 C ATOM 96 CG ASN A 6 -6.992 -0.039 -5.971 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.118 0.809 -5.116 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.798 -1.063 -5.925 1.00 0.00 N ATOM 0 H ASN A 6 -4.285 1.198 -8.824 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.165 1.576 -7.895 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.025 -0.704 -7.798 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.924 0.006 -6.633 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.500 -1.127 -5.188 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.726 -1.800 -6.626 1.00 0.00 H new ATOM 105 N TRP A 7 -6.156 3.174 -6.068 1.00 0.00 N ATOM 106 CA TRP A 7 -5.516 4.247 -5.302 1.00 0.00 C ATOM 107 C TRP A 7 -5.405 4.014 -3.814 1.00 0.00 C ATOM 108 O TRP A 7 -5.861 3.072 -3.202 1.00 0.00 O ATOM 109 CB TRP A 7 -6.300 5.558 -5.643 1.00 0.00 C ATOM 110 CG TRP A 7 -7.749 5.590 -5.211 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.159 5.351 -3.955 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.878 5.924 -5.921 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.438 5.518 -3.814 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.904 5.860 -4.982 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.175 6.274 -7.236 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.209 6.139 -5.344 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.490 6.557 -7.605 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.508 6.489 -6.657 1.00 0.00 C ATOM 0 H TRP A 7 -7.134 2.977 -5.857 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.469 4.306 -5.599 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.784 6.399 -5.179 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.258 5.714 -6.721 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.499 5.054 -3.153 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.975 5.404 -2.955 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.386 6.326 -7.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.997 6.085 -4.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.719 6.829 -8.625 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.527 6.707 -6.940 1.00 0.00 H new ATOM 129 N CYS A 8 -4.752 5.013 -3.334 1.00 0.00 N ATOM 130 CA CYS A 8 -4.395 5.216 -1.912 1.00 0.00 C ATOM 131 C CYS A 8 -5.372 6.215 -1.290 1.00 0.00 C ATOM 132 O CYS A 8 -5.562 6.279 -0.091 1.00 0.00 O ATOM 133 CB CYS A 8 -2.986 5.703 -1.996 1.00 0.00 C ATOM 134 SG CYS A 8 -2.679 6.657 -3.506 1.00 0.00 S ATOM 0 H CYS A 8 -4.419 5.771 -3.929 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.462 4.335 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.765 6.322 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.307 4.851 -1.962 1.00 0.00 H new ATOM 139 N GLY A 9 -5.963 7.000 -2.151 1.00 0.00 N ATOM 140 CA GLY A 9 -6.945 8.027 -1.708 1.00 0.00 C ATOM 141 C GLY A 9 -6.076 9.238 -1.392 1.00 0.00 C ATOM 142 O GLY A 9 -6.214 10.292 -1.978 1.00 0.00 O ATOM 0 H GLY A 9 -5.803 6.971 -3.158 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.673 8.248 -2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.505 7.696 -0.834 1.00 0.00 H new ATOM 146 N LYS A 10 -5.200 9.026 -0.446 1.00 0.00 N ATOM 147 CA LYS A 10 -4.251 10.069 0.020 1.00 0.00 C ATOM 148 C LYS A 10 -2.907 9.401 0.164 1.00 0.00 C ATOM 149 O LYS A 10 -2.776 8.236 -0.146 1.00 0.00 O ATOM 150 CB LYS A 10 -4.695 10.639 1.390 1.00 0.00 C ATOM 151 CG LYS A 10 -4.544 9.557 2.514 1.00 0.00 C ATOM 152 CD LYS A 10 -5.814 8.677 2.671 1.00 0.00 C ATOM 153 CE LYS A 10 -6.863 9.383 3.524 1.00 0.00 C ATOM 154 NZ LYS A 10 -6.236 9.679 4.841 1.00 0.00 N ATOM 0 H LYS A 10 -5.104 8.134 0.039 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.215 10.896 -0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.094 11.514 1.637 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.732 10.970 1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.690 8.919 2.286 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.329 10.051 3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.229 8.452 1.689 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.547 7.725 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.196 10.302 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.743 8.753 3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.759 10.446 5.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.262 8.827 5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.248 9.971 4.697 1.00 0.00 H new ATOM 168 N ASN A 11 -1.939 10.132 0.646 1.00 0.00 N ATOM 169 CA ASN A 11 -0.599 9.506 0.805 1.00 0.00 C ATOM 170 C ASN A 11 -0.663 8.650 2.107 1.00 0.00 C ATOM 171 O ASN A 11 0.105 8.850 3.026 1.00 0.00 O ATOM 172 CB ASN A 11 0.493 10.618 0.933 1.00 0.00 C ATOM 173 CG ASN A 11 1.878 10.011 1.244 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.635 9.632 0.370 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.252 9.891 2.478 1.00 0.00 N ATOM 0 H ASN A 11 -2.014 11.109 0.929 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.341 8.887 -0.054 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.544 11.189 0.006 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.214 11.316 1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.162 9.487 2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.636 10.201 3.230 1.00 0.00 H new ATOM 182 N GLU A 12 -1.593 7.730 2.173 1.00 0.00 N ATOM 183 CA GLU A 12 -1.694 6.866 3.397 1.00 0.00 C ATOM 184 C GLU A 12 -0.740 5.690 3.102 1.00 0.00 C ATOM 185 O GLU A 12 0.310 5.561 3.703 1.00 0.00 O ATOM 186 CB GLU A 12 -3.134 6.326 3.565 1.00 0.00 C ATOM 187 CG GLU A 12 -3.591 6.335 5.048 1.00 0.00 C ATOM 188 CD GLU A 12 -4.142 7.705 5.476 1.00 0.00 C ATOM 189 OE1 GLU A 12 -3.538 8.725 5.184 1.00 0.00 O ATOM 190 OE2 GLU A 12 -5.195 7.722 6.093 1.00 0.00 O ATOM 0 H GLU A 12 -2.280 7.539 1.444 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.445 7.410 4.308 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.819 6.931 2.971 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.187 5.309 3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.358 5.575 5.195 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.750 6.067 5.688 1.00 0.00 H new ATOM 197 N ASP A 13 -1.145 4.870 2.164 1.00 0.00 N ATOM 198 CA ASP A 13 -0.336 3.682 1.756 1.00 0.00 C ATOM 199 C ASP A 13 -0.081 3.668 0.236 1.00 0.00 C ATOM 200 O ASP A 13 -0.944 3.996 -0.550 1.00 0.00 O ATOM 201 CB ASP A 13 -1.081 2.397 2.154 1.00 0.00 C ATOM 202 CG ASP A 13 -0.340 1.209 1.544 1.00 0.00 C ATOM 203 OD1 ASP A 13 0.877 1.198 1.675 1.00 0.00 O ATOM 204 OD2 ASP A 13 -0.977 0.349 0.958 1.00 0.00 O ATOM 0 H ASP A 13 -2.022 4.978 1.654 1.00 0.00 H new ATOM 0 HA ASP A 13 0.627 3.737 2.264 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.123 2.302 3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.110 2.428 1.796 1.00 0.00 H new ATOM 209 N CYS A 14 1.106 3.287 -0.141 1.00 0.00 N ATOM 210 CA CYS A 14 1.506 3.217 -1.577 1.00 0.00 C ATOM 211 C CYS A 14 2.717 2.313 -1.645 1.00 0.00 C ATOM 212 O CYS A 14 3.246 1.918 -0.625 1.00 0.00 O ATOM 213 CB CYS A 14 1.846 4.623 -2.067 1.00 0.00 C ATOM 214 SG CYS A 14 1.704 4.835 -3.854 1.00 0.00 S ATOM 0 H CYS A 14 1.842 3.011 0.509 1.00 0.00 H new ATOM 0 HA CYS A 14 0.708 2.826 -2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.187 5.337 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.864 4.866 -1.763 1.00 0.00 H new ATOM 219 N CYS A 15 3.113 1.982 -2.842 1.00 0.00 N ATOM 220 CA CYS A 15 4.299 1.113 -3.083 1.00 0.00 C ATOM 221 C CYS A 15 5.169 2.189 -3.723 1.00 0.00 C ATOM 222 O CYS A 15 5.219 2.351 -4.929 1.00 0.00 O ATOM 223 CB CYS A 15 3.934 -0.008 -4.063 1.00 0.00 C ATOM 224 SG CYS A 15 4.696 -1.613 -3.721 1.00 0.00 S ATOM 0 H CYS A 15 2.645 2.290 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 15 4.737 0.586 -2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.851 -0.131 -4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.218 0.304 -5.068 1.00 0.00 H new ATOM 229 N CYS A 16 5.799 2.899 -2.831 1.00 0.00 N ATOM 230 CA CYS A 16 6.698 4.019 -3.186 1.00 0.00 C ATOM 231 C CYS A 16 7.613 3.873 -4.420 1.00 0.00 C ATOM 232 O CYS A 16 7.890 2.794 -4.897 1.00 0.00 O ATOM 233 CB CYS A 16 7.484 4.288 -1.904 1.00 0.00 C ATOM 234 SG CYS A 16 8.174 2.867 -1.019 1.00 0.00 S ATOM 0 H CYS A 16 5.720 2.736 -1.827 1.00 0.00 H new ATOM 0 HA CYS A 16 6.083 4.850 -3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.306 4.960 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.830 4.824 -1.217 1.00 0.00 H new ATOM 239 N PRO A 17 8.063 5.008 -4.912 1.00 0.00 N ATOM 240 CA PRO A 17 7.785 6.397 -4.435 1.00 0.00 C ATOM 241 C PRO A 17 6.696 7.185 -5.152 1.00 0.00 C ATOM 242 O PRO A 17 6.904 7.977 -6.046 1.00 0.00 O ATOM 243 CB PRO A 17 9.138 7.040 -4.512 1.00 0.00 C ATOM 244 CG PRO A 17 9.552 6.593 -5.943 1.00 0.00 C ATOM 245 CD PRO A 17 9.004 5.132 -6.064 1.00 0.00 C ATOM 0 HA PRO A 17 7.343 6.377 -3.439 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.093 8.124 -4.408 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.820 6.674 -3.745 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.121 7.244 -6.704 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.634 6.624 -6.072 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.495 4.973 -7.015 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.807 4.397 -6.005 1.00 0.00 H new ATOM 253 N MET A 18 5.517 6.922 -4.699 1.00 0.00 N ATOM 254 CA MET A 18 4.319 7.575 -5.247 1.00 0.00 C ATOM 255 C MET A 18 3.606 8.252 -4.115 1.00 0.00 C ATOM 256 O MET A 18 3.775 7.938 -2.944 1.00 0.00 O ATOM 257 CB MET A 18 3.459 6.531 -5.846 1.00 0.00 C ATOM 258 CG MET A 18 4.017 6.122 -7.199 1.00 0.00 C ATOM 259 SD MET A 18 3.009 5.027 -8.211 1.00 0.00 S ATOM 260 CE MET A 18 3.229 3.755 -6.959 1.00 0.00 C ATOM 0 H MET A 18 5.330 6.259 -3.947 1.00 0.00 H new ATOM 0 HA MET A 18 4.574 8.311 -6.009 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.408 5.665 -5.186 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.442 6.905 -5.959 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.210 7.029 -7.772 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.980 5.638 -7.034 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.501 2.815 -7.439 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.021 4.054 -6.272 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.299 3.624 -6.406 1.00 0.00 H new ATOM 270 N LYS A 19 2.828 9.186 -4.552 1.00 0.00 N ATOM 271 CA LYS A 19 2.003 9.993 -3.622 1.00 0.00 C ATOM 272 C LYS A 19 0.618 9.864 -4.236 1.00 0.00 C ATOM 273 O LYS A 19 0.497 9.591 -5.418 1.00 0.00 O ATOM 274 CB LYS A 19 2.523 11.433 -3.648 1.00 0.00 C ATOM 275 CG LYS A 19 1.902 12.340 -2.533 1.00 0.00 C ATOM 276 CD LYS A 19 0.491 12.869 -2.931 1.00 0.00 C ATOM 277 CE LYS A 19 0.067 14.065 -2.063 1.00 0.00 C ATOM 278 NZ LYS A 19 1.117 15.131 -2.103 1.00 0.00 N ATOM 0 H LYS A 19 2.724 9.432 -5.536 1.00 0.00 H new ATOM 0 HA LYS A 19 2.018 9.683 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.607 11.422 -3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.309 11.871 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.829 11.774 -1.604 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.565 13.184 -2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.496 13.164 -3.980 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.240 12.067 -2.829 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.882 14.465 -2.421 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.092 13.739 -1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.124 15.645 -1.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.048 14.695 -2.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.909 15.794 -2.877 1.00 0.00 H new ATOM 292 N CYS A 20 -0.393 10.062 -3.447 1.00 0.00 N ATOM 293 CA CYS A 20 -1.739 9.945 -4.035 1.00 0.00 C ATOM 294 C CYS A 20 -2.087 11.311 -4.648 1.00 0.00 C ATOM 295 O CYS A 20 -2.202 12.303 -3.953 1.00 0.00 O ATOM 296 CB CYS A 20 -2.664 9.532 -2.911 1.00 0.00 C ATOM 297 SG CYS A 20 -3.873 8.287 -3.405 1.00 0.00 S ATOM 0 H CYS A 20 -0.348 10.292 -2.454 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.820 9.202 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.069 9.143 -2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.189 10.412 -2.540 1.00 0.00 H new ATOM 302 N ILE A 21 -2.221 11.291 -5.945 1.00 0.00 N ATOM 303 CA ILE A 21 -2.555 12.478 -6.766 1.00 0.00 C ATOM 304 C ILE A 21 -4.069 12.570 -6.753 1.00 0.00 C ATOM 305 O ILE A 21 -4.749 11.659 -6.335 1.00 0.00 O ATOM 306 CB ILE A 21 -2.039 12.259 -8.217 1.00 0.00 C ATOM 307 CG1 ILE A 21 -0.558 11.843 -8.290 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.217 13.486 -9.106 1.00 0.00 C ATOM 309 CD1 ILE A 21 0.337 12.712 -7.440 1.00 0.00 C ATOM 0 H ILE A 21 -2.103 10.441 -6.497 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.098 13.391 -6.383 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.660 11.442 -8.583 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.461 10.806 -7.969 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.223 11.889 -9.326 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.838 13.270 -10.105 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.275 13.741 -9.167 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.665 14.325 -8.682 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.368 12.371 -7.531 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.265 13.746 -7.776 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.024 12.647 -6.398 1.00 0.00 H new ATOM 321 N TYR A 22 -4.534 13.679 -7.232 1.00 0.00 N ATOM 322 CA TYR A 22 -5.990 13.963 -7.298 1.00 0.00 C ATOM 323 C TYR A 22 -6.378 14.301 -8.737 1.00 0.00 C ATOM 324 O TYR A 22 -5.530 14.187 -9.597 1.00 0.00 O ATOM 325 CB TYR A 22 -6.189 15.093 -6.293 1.00 0.00 C ATOM 326 CG TYR A 22 -5.919 14.450 -4.927 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.896 13.688 -4.318 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.693 14.595 -4.308 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.656 13.075 -3.109 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.456 13.981 -3.101 1.00 0.00 C ATOM 331 CZ TYR A 22 -5.427 13.226 -2.497 1.00 0.00 C ATOM 332 OH TYR A 22 -5.159 12.639 -1.284 1.00 0.00 O ATOM 0 H TYR A 22 -3.946 14.429 -7.594 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.638 13.125 -7.039 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.504 15.919 -6.485 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.199 15.498 -6.347 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.858 13.572 -4.795 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.921 15.191 -4.772 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.425 12.479 -2.641 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.494 14.095 -2.624 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.675 11.810 -1.201 1.00 0.00 H new ATOM 342 N ALA A 23 -7.601 14.690 -8.981 1.00 0.00 N ATOM 343 CA ALA A 23 -8.026 15.029 -10.378 1.00 0.00 C ATOM 344 C ALA A 23 -8.737 16.390 -10.343 1.00 0.00 C ATOM 345 O ALA A 23 -8.466 17.195 -9.475 1.00 0.00 O ATOM 346 CB ALA A 23 -8.960 13.904 -10.870 1.00 0.00 C ATOM 0 H ALA A 23 -8.329 14.789 -8.273 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.181 15.104 -11.063 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.288 14.122 -11.887 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.425 12.955 -10.857 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.829 13.840 -10.215 1.00 0.00 H new ATOM 352 N TRP A 24 -9.620 16.626 -11.280 1.00 0.00 N ATOM 353 CA TRP A 24 -10.345 17.935 -11.292 1.00 0.00 C ATOM 354 C TRP A 24 -11.284 17.910 -10.071 1.00 0.00 C ATOM 355 O TRP A 24 -11.223 18.759 -9.206 1.00 0.00 O ATOM 356 CB TRP A 24 -11.140 18.068 -12.659 1.00 0.00 C ATOM 357 CG TRP A 24 -12.651 18.261 -12.437 1.00 0.00 C ATOM 358 CD1 TRP A 24 -13.674 17.430 -12.823 1.00 0.00 C ATOM 359 CD2 TRP A 24 -13.260 19.300 -11.774 1.00 0.00 C ATOM 360 NE1 TRP A 24 -14.837 17.891 -12.444 1.00 0.00 N ATOM 361 CE2 TRP A 24 -14.622 19.016 -11.807 1.00 0.00 C ATOM 362 CE3 TRP A 24 -12.801 20.455 -11.146 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -15.523 19.892 -11.206 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -13.701 21.329 -10.545 1.00 0.00 C ATOM 365 CH2 TRP A 24 -15.064 21.048 -10.576 1.00 0.00 C ATOM 0 H TRP A 24 -9.869 15.979 -12.028 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.678 18.795 -11.227 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.747 18.912 -13.225 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.974 17.175 -13.262 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.535 16.510 -13.371 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.744 17.456 -12.613 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -11.743 20.673 -11.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.581 19.675 -11.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -13.343 22.223 -10.056 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.766 21.725 -10.112 1.00 0.00 H new ATOM 376 N TYR A 25 -12.131 16.914 -10.043 1.00 0.00 N ATOM 377 CA TYR A 25 -13.086 16.794 -8.901 1.00 0.00 C ATOM 378 C TYR A 25 -12.242 16.391 -7.678 1.00 0.00 C ATOM 379 O TYR A 25 -11.083 16.051 -7.815 1.00 0.00 O ATOM 380 CB TYR A 25 -14.149 15.685 -9.191 1.00 0.00 C ATOM 381 CG TYR A 25 -13.558 14.279 -8.918 1.00 0.00 C ATOM 382 CD1 TYR A 25 -12.567 13.738 -9.715 1.00 0.00 C ATOM 383 CD2 TYR A 25 -14.009 13.541 -7.837 1.00 0.00 C ATOM 384 CE1 TYR A 25 -12.038 12.495 -9.435 1.00 0.00 C ATOM 385 CE2 TYR A 25 -13.477 12.300 -7.560 1.00 0.00 C ATOM 386 CZ TYR A 25 -12.490 11.772 -8.356 1.00 0.00 C ATOM 387 OH TYR A 25 -11.950 10.538 -8.070 1.00 0.00 O ATOM 0 H TYR A 25 -12.203 16.186 -10.753 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.620 17.730 -8.737 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -15.028 15.844 -8.566 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -14.479 15.752 -10.228 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -12.203 14.294 -10.566 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -14.786 13.942 -7.204 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.264 12.087 -10.068 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -13.839 11.739 -6.711 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.016 10.513 -8.365 1.00 0.00 H new ATOM 397 N ASN A 26 -12.836 16.419 -6.519 1.00 0.00 N ATOM 398 CA ASN A 26 -12.091 16.039 -5.281 1.00 0.00 C ATOM 399 C ASN A 26 -12.887 14.924 -4.596 1.00 0.00 C ATOM 400 O ASN A 26 -14.003 14.657 -5.002 1.00 0.00 O ATOM 401 CB ASN A 26 -11.973 17.282 -4.364 1.00 0.00 C ATOM 402 CG ASN A 26 -13.338 17.636 -3.770 1.00 0.00 C ATOM 403 OD1 ASN A 26 -13.799 17.015 -2.838 1.00 0.00 O ATOM 404 ND2 ASN A 26 -14.024 18.615 -4.273 1.00 0.00 N ATOM 0 H ASN A 26 -13.809 16.689 -6.372 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.084 15.688 -5.506 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -11.260 17.085 -3.563 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -11.587 18.127 -4.934 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -14.937 18.851 -3.883 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.651 19.149 -5.058 1.00 0.00 H new ATOM 411 N GLN A 27 -12.254 14.348 -3.598 1.00 0.00 N ATOM 412 CA GLN A 27 -12.779 13.224 -2.741 1.00 0.00 C ATOM 413 C GLN A 27 -11.765 12.066 -2.723 1.00 0.00 C ATOM 414 O GLN A 27 -11.331 11.650 -1.668 1.00 0.00 O ATOM 415 CB GLN A 27 -14.115 12.642 -3.277 1.00 0.00 C ATOM 416 CG GLN A 27 -14.690 11.558 -2.341 1.00 0.00 C ATOM 417 CD GLN A 27 -15.596 10.687 -3.201 1.00 0.00 C ATOM 418 OE1 GLN A 27 -15.128 9.905 -4.003 1.00 0.00 O ATOM 419 NE2 GLN A 27 -16.885 10.777 -3.095 1.00 0.00 N ATOM 0 H GLN A 27 -11.316 14.638 -3.322 1.00 0.00 H new ATOM 0 HA GLN A 27 -12.940 13.644 -1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.842 13.447 -3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.954 12.217 -4.268 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.891 10.966 -1.895 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -15.249 12.009 -1.521 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -17.298 11.428 -2.427 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.487 10.197 -3.680 1.00 0.00 H new ATOM 428 N GLN A 28 -11.416 11.582 -3.888 1.00 0.00 N ATOM 429 CA GLN A 28 -10.443 10.446 -4.004 1.00 0.00 C ATOM 430 C GLN A 28 -9.189 10.852 -4.785 1.00 0.00 C ATOM 431 O GLN A 28 -9.178 11.894 -5.411 1.00 0.00 O ATOM 432 CB GLN A 28 -11.173 9.289 -4.694 1.00 0.00 C ATOM 433 CG GLN A 28 -12.316 8.792 -3.770 1.00 0.00 C ATOM 434 CD GLN A 28 -11.790 7.828 -2.696 1.00 0.00 C ATOM 435 OE1 GLN A 28 -10.694 7.927 -2.186 1.00 0.00 O ATOM 436 NE2 GLN A 28 -12.547 6.848 -2.305 1.00 0.00 N ATOM 0 H GLN A 28 -11.768 11.930 -4.780 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.099 10.146 -3.014 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.578 9.617 -5.651 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.478 8.476 -4.904 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.796 9.646 -3.291 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -13.078 8.292 -4.368 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.476 6.729 -2.709 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.212 6.197 -1.594 1.00 0.00 H new ATOM 445 N GLY A 29 -8.188 10.003 -4.724 1.00 0.00 N ATOM 446 CA GLY A 29 -6.885 10.273 -5.435 1.00 0.00 C ATOM 447 C GLY A 29 -6.299 9.036 -6.130 1.00 0.00 C ATOM 448 O GLY A 29 -7.027 8.097 -6.343 1.00 0.00 O ATOM 0 H GLY A 29 -8.215 9.124 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.040 11.057 -6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.160 10.654 -4.716 1.00 0.00 H new ATOM 452 N SER A 30 -5.033 9.049 -6.485 1.00 0.00 N ATOM 453 CA SER A 30 -4.370 7.883 -7.159 1.00 0.00 C ATOM 454 C SER A 30 -2.867 7.818 -6.879 1.00 0.00 C ATOM 455 O SER A 30 -2.191 8.822 -6.907 1.00 0.00 O ATOM 456 CB SER A 30 -4.590 7.967 -8.682 1.00 0.00 C ATOM 457 OG SER A 30 -4.011 9.203 -9.106 1.00 0.00 O ATOM 0 H SER A 30 -4.414 9.845 -6.330 1.00 0.00 H new ATOM 0 HA SER A 30 -4.825 6.980 -6.751 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.121 7.124 -9.189 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.652 7.933 -8.923 1.00 0.00 H new ATOM 0 HG SER A 30 -4.690 9.743 -9.561 1.00 0.00 H new ATOM 463 N CYS A 31 -2.336 6.653 -6.622 1.00 0.00 N ATOM 464 CA CYS A 31 -0.870 6.549 -6.343 1.00 0.00 C ATOM 465 C CYS A 31 -0.085 6.845 -7.609 1.00 0.00 C ATOM 466 O CYS A 31 -0.052 5.990 -8.474 1.00 0.00 O ATOM 467 CB CYS A 31 -0.504 5.130 -5.876 1.00 0.00 C ATOM 468 SG CYS A 31 -0.301 4.840 -4.107 1.00 0.00 S ATOM 0 H CYS A 31 -2.849 5.772 -6.593 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.624 7.267 -5.561 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.276 4.451 -6.238 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.426 4.847 -6.369 1.00 0.00 H new ATOM 473 N GLN A 32 0.505 8.009 -7.726 1.00 0.00 N ATOM 474 CA GLN A 32 1.272 8.250 -8.978 1.00 0.00 C ATOM 475 C GLN A 32 2.606 8.735 -8.527 1.00 0.00 C ATOM 476 O GLN A 32 2.777 9.298 -7.455 1.00 0.00 O ATOM 477 CB GLN A 32 0.580 9.306 -9.873 1.00 0.00 C ATOM 478 CG GLN A 32 -0.960 9.064 -9.892 1.00 0.00 C ATOM 479 CD GLN A 32 -1.496 8.787 -11.289 1.00 0.00 C ATOM 480 OE1 GLN A 32 -0.861 8.193 -12.139 1.00 0.00 O ATOM 481 NE2 GLN A 32 -2.691 9.208 -11.562 1.00 0.00 N ATOM 0 H GLN A 32 0.491 8.767 -7.044 1.00 0.00 H new ATOM 0 HA GLN A 32 1.344 7.346 -9.583 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.794 10.307 -9.500 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.977 9.252 -10.887 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.199 8.222 -9.243 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.466 9.938 -9.480 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.230 9.707 -10.854 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.092 9.040 -12.485 1.00 0.00 H new ATOM 490 N THR A 33 3.557 8.510 -9.380 1.00 0.00 N ATOM 491 CA THR A 33 4.909 8.935 -9.023 1.00 0.00 C ATOM 492 C THR A 33 5.138 10.415 -9.244 1.00 0.00 C ATOM 493 O THR A 33 5.996 10.826 -10.004 1.00 0.00 O ATOM 494 CB THR A 33 5.940 8.152 -9.863 1.00 0.00 C ATOM 495 OG1 THR A 33 5.222 7.252 -10.702 1.00 0.00 O ATOM 496 CG2 THR A 33 6.722 7.294 -8.960 1.00 0.00 C ATOM 0 H THR A 33 3.451 8.059 -10.289 1.00 0.00 H new ATOM 0 HA THR A 33 5.029 8.731 -7.959 1.00 0.00 H new ATOM 0 HB THR A 33 6.568 8.846 -10.421 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.854 6.741 -11.250 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.457 6.732 -9.537 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.235 7.913 -8.224 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.055 6.600 -8.449 1.00 0.00 H new ATOM 504 N THR A 34 4.360 11.224 -8.593 1.00 0.00 N ATOM 505 CA THR A 34 4.611 12.661 -8.812 1.00 0.00 C ATOM 506 C THR A 34 4.205 13.488 -7.645 1.00 0.00 C ATOM 507 O THR A 34 3.634 12.945 -6.726 1.00 0.00 O ATOM 508 CB THR A 34 3.890 13.077 -10.124 1.00 0.00 C ATOM 509 OG1 THR A 34 4.123 14.477 -10.272 1.00 0.00 O ATOM 510 CG2 THR A 34 2.395 12.912 -9.940 1.00 0.00 C ATOM 0 H THR A 34 3.605 10.972 -7.955 1.00 0.00 H new ATOM 0 HA THR A 34 5.681 12.838 -8.917 1.00 0.00 H new ATOM 0 HB THR A 34 4.242 12.485 -10.969 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.689 14.796 -11.091 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.881 13.202 -10.857 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.169 11.870 -9.712 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.057 13.545 -9.119 1.00 0.00 H new ATOM 518 N ILE A 35 4.536 14.749 -7.746 1.00 0.00 N ATOM 519 CA ILE A 35 4.280 15.822 -6.732 1.00 0.00 C ATOM 520 C ILE A 35 5.452 15.620 -5.757 1.00 0.00 C ATOM 521 O ILE A 35 6.256 16.493 -5.495 1.00 0.00 O ATOM 522 CB ILE A 35 2.840 15.625 -6.032 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.288 17.032 -5.606 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.825 14.747 -4.743 1.00 0.00 C ATOM 525 CD1 ILE A 35 3.136 17.691 -4.483 1.00 0.00 C ATOM 0 H ILE A 35 5.019 15.108 -8.570 1.00 0.00 H new ATOM 0 HA ILE A 35 4.238 16.832 -7.140 1.00 0.00 H new ATOM 0 HB ILE A 35 2.239 15.111 -6.782 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.269 17.689 -6.475 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.258 16.926 -5.264 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.807 14.683 -4.358 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.187 13.747 -4.980 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.470 15.197 -3.989 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.710 18.661 -4.227 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.134 17.050 -3.602 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.160 17.825 -4.831 1.00 0.00 H new ATOM 537 N THR A 36 5.485 14.419 -5.261 1.00 0.00 N ATOM 538 CA THR A 36 6.519 13.966 -4.292 1.00 0.00 C ATOM 539 C THR A 36 6.759 12.494 -4.613 1.00 0.00 C ATOM 540 O THR A 36 6.912 11.679 -3.723 1.00 0.00 O ATOM 541 CB THR A 36 5.983 14.133 -2.848 1.00 0.00 C ATOM 542 OG1 THR A 36 4.668 13.591 -2.886 1.00 0.00 O ATOM 543 CG2 THR A 36 5.772 15.594 -2.444 1.00 0.00 C ATOM 0 H THR A 36 4.804 13.698 -5.500 1.00 0.00 H new ATOM 0 HA THR A 36 7.441 14.543 -4.365 1.00 0.00 H new ATOM 0 HB THR A 36 6.692 13.672 -2.160 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.604 12.843 -2.256 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.396 15.638 -1.422 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.720 16.129 -2.505 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.050 16.057 -3.117 1.00 0.00 H new ATOM 551 N GLY A 37 6.785 12.186 -5.881 1.00 0.00 N ATOM 552 CA GLY A 37 7.008 10.766 -6.278 1.00 0.00 C ATOM 553 C GLY A 37 8.316 10.590 -6.984 1.00 0.00 C ATOM 554 O GLY A 37 8.407 9.955 -8.013 1.00 0.00 O ATOM 0 H GLY A 37 6.663 12.845 -6.650 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.984 10.132 -5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.196 10.437 -6.927 1.00 0.00 H new ATOM 558 N LEU A 38 9.300 11.188 -6.387 1.00 0.00 N ATOM 559 CA LEU A 38 10.677 11.106 -6.961 1.00 0.00 C ATOM 560 C LEU A 38 11.706 11.207 -5.846 1.00 0.00 C ATOM 561 O LEU A 38 12.552 10.356 -5.664 1.00 0.00 O ATOM 562 CB LEU A 38 10.792 12.253 -8.002 1.00 0.00 C ATOM 563 CG LEU A 38 12.203 12.416 -8.702 1.00 0.00 C ATOM 564 CD1 LEU A 38 13.301 12.968 -7.756 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.690 11.059 -9.269 1.00 0.00 C ATOM 0 H LEU A 38 9.218 11.731 -5.527 1.00 0.00 H new ATOM 0 HA LEU A 38 10.866 10.154 -7.456 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.041 12.091 -8.776 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.543 13.192 -7.508 1.00 0.00 H new ATOM 0 HG LEU A 38 12.050 13.141 -9.501 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.241 13.054 -8.301 1.00 0.00 H new ATOM 0 HD12 LEU A 38 13.004 13.950 -7.388 1.00 0.00 H new ATOM 0 HD13 LEU A 38 13.431 12.288 -6.914 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.661 11.191 -9.746 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.780 10.337 -8.458 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.972 10.693 -10.003 1.00 0.00 H new ATOM 577 N PHE A 39 11.597 12.273 -5.105 1.00 0.00 N ATOM 578 CA PHE A 39 12.534 12.524 -3.973 1.00 0.00 C ATOM 579 C PHE A 39 11.932 12.048 -2.652 1.00 0.00 C ATOM 580 O PHE A 39 11.996 12.715 -1.637 1.00 0.00 O ATOM 581 CB PHE A 39 12.828 14.048 -3.964 1.00 0.00 C ATOM 582 CG PHE A 39 11.508 14.851 -3.981 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.815 15.117 -2.813 1.00 0.00 C ATOM 584 CD2 PHE A 39 10.991 15.313 -5.180 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.633 15.825 -2.844 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.809 16.020 -5.209 1.00 0.00 C ATOM 587 CZ PHE A 39 9.128 16.278 -4.042 1.00 0.00 C ATOM 0 H PHE A 39 10.887 12.993 -5.237 1.00 0.00 H new ATOM 0 HA PHE A 39 13.462 11.965 -4.097 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.408 14.308 -3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.434 14.313 -4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 39 11.204 14.767 -1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 39 11.520 15.117 -6.101 1.00 0.00 H new ATOM 0 HE1 PHE A 39 9.101 16.025 -1.926 1.00 0.00 H new ATOM 0 HE2 PHE A 39 9.416 16.373 -6.151 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.202 16.833 -4.065 1.00 0.00 H new ATOM 597 N LYS A 40 11.367 10.876 -2.696 1.00 0.00 N ATOM 598 CA LYS A 40 10.747 10.316 -1.457 1.00 0.00 C ATOM 599 C LYS A 40 11.864 9.455 -0.843 1.00 0.00 C ATOM 600 O LYS A 40 12.942 9.365 -1.408 1.00 0.00 O ATOM 601 CB LYS A 40 9.494 9.499 -1.894 1.00 0.00 C ATOM 602 CG LYS A 40 8.577 9.180 -0.675 1.00 0.00 C ATOM 603 CD LYS A 40 7.179 8.737 -1.191 1.00 0.00 C ATOM 604 CE LYS A 40 6.224 8.491 0.013 1.00 0.00 C ATOM 605 NZ LYS A 40 4.824 8.252 -0.471 1.00 0.00 N ATOM 0 H LYS A 40 11.306 10.284 -3.524 1.00 0.00 H new ATOM 0 HA LYS A 40 10.400 11.046 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.931 10.062 -2.639 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.810 8.570 -2.368 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.021 8.391 -0.067 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.481 10.058 -0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.764 9.503 -1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.272 7.827 -1.784 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.568 7.632 0.589 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.243 9.351 0.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.186 8.956 -0.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.796 8.337 -1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.519 7.297 -0.194 1.00 0.00 H new ATOM 619 N LYS A 41 11.631 8.843 0.286 1.00 0.00 N ATOM 620 CA LYS A 41 12.718 8.012 0.887 1.00 0.00 C ATOM 621 C LYS A 41 12.313 6.547 1.008 1.00 0.00 C ATOM 622 O LYS A 41 12.019 6.027 2.066 1.00 0.00 O ATOM 623 CB LYS A 41 13.088 8.630 2.278 1.00 0.00 C ATOM 624 CG LYS A 41 14.605 8.387 2.582 1.00 0.00 C ATOM 625 CD LYS A 41 15.555 9.467 1.939 1.00 0.00 C ATOM 626 CE LYS A 41 15.354 9.631 0.410 1.00 0.00 C ATOM 627 NZ LYS A 41 16.344 10.591 -0.168 1.00 0.00 N ATOM 0 H LYS A 41 10.757 8.879 0.810 1.00 0.00 H new ATOM 0 HA LYS A 41 13.591 8.024 0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.874 9.699 2.279 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.475 8.182 3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.755 8.380 3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.888 7.401 2.214 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.383 10.427 2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.591 9.191 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.456 8.662 -0.078 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.342 9.984 0.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.184 10.680 -1.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.229 11.521 0.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.308 10.240 0.003 1.00 0.00 H new ATOM 641 N CYS A 42 12.326 5.967 -0.155 1.00 0.00 N ATOM 642 CA CYS A 42 11.992 4.539 -0.389 1.00 0.00 C ATOM 643 C CYS A 42 13.193 4.047 -1.228 1.00 0.00 C ATOM 644 O CYS A 42 13.792 4.891 -1.885 1.00 0.00 O ATOM 645 CB CYS A 42 10.674 4.441 -1.186 1.00 0.00 C ATOM 646 SG CYS A 42 10.063 2.827 -1.730 1.00 0.00 S ATOM 647 OXT CYS A 42 13.448 2.860 -1.175 1.00 0.00 O ATOM 0 H CYS A 42 12.573 6.464 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 42 11.843 3.955 0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.892 4.895 -0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.786 5.062 -2.075 1.00 0.00 H new TER 652 CYS A 42