USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 493 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 23 LYS NZ :NH3+ -143:sc= 1.17 (180deg=-0.12) USER MOD Set 1.2: A 25 THR OG1 : rot 88:sc= 1.08 USER MOD Set 2.1: A 4 ASN : amide:sc= 1.87 K(o=3.2,f=-12!) USER MOD Set 2.2: A 58 LYS NZ :NH3+ -167:sc= 1.36 (180deg=-0.0212) USER MOD Single : A 1 LEU N :NH3+ 134:sc= 0.144 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -161:sc= 0.00868 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 1.11 K(o=1.1,f=-3.9!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0252 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 138:sc= 1.18 (180deg=-0.335) USER MOD Single : A 19 ASN : amide:sc= -0.435 X(o=-0.43,f=-0.37) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -136:sc= 0 (180deg=-0.00637) USER MOD Single : A 31 MET CE :methyl -178:sc= 0 (180deg=-0.00309) USER MOD Single : A 35 LYS NZ :NH3+ 132:sc= 1.28 (180deg=0.813) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.823 USER MOD Single : A 46 SER OG : rot 180:sc= 0.579 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 92:sc= 0.804 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.36 X(o=-0.36,f=-0.57) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.266 USER MOD Single : A 57 ASN : amide:sc= 0.00776 K(o=0.0078,f=-0.78) USER MOD Single : A 60 ASN : amide:sc= 0.267 K(o=0.27,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.255 -3.486 -3.823 1.00 1.13 N ATOM 2 CA LEU A 1 -11.795 -3.662 -3.917 1.00 0.99 C ATOM 3 C LEU A 1 -11.317 -4.308 -2.625 1.00 0.93 C ATOM 4 O LEU A 1 -11.922 -4.061 -1.582 1.00 0.92 O ATOM 5 CB LEU A 1 -11.105 -2.310 -4.132 1.00 0.84 C ATOM 6 CG LEU A 1 -9.570 -2.357 -4.027 1.00 0.69 C ATOM 7 CD1 LEU A 1 -8.948 -3.079 -5.224 1.00 0.75 C ATOM 8 CD2 LEU A 1 -9.062 -0.916 -3.991 1.00 0.60 C ATOM 0 H1 LEU A 1 -13.510 -2.529 -4.139 1.00 1.13 H new ATOM 0 H2 LEU A 1 -13.729 -4.188 -4.427 1.00 1.13 H new ATOM 0 H3 LEU A 1 -13.558 -3.617 -2.837 1.00 1.13 H new ATOM 0 HA LEU A 1 -11.546 -4.297 -4.767 1.00 0.99 H new ATOM 0 HB2 LEU A 1 -11.378 -1.928 -5.116 1.00 0.84 H new ATOM 0 HB3 LEU A 1 -11.486 -1.600 -3.398 1.00 0.84 H new ATOM 0 HG LEU A 1 -9.289 -2.903 -3.127 1.00 0.69 H new ATOM 0 HD11 LEU A 1 -7.863 -3.093 -5.117 1.00 0.75 H new ATOM 0 HD12 LEU A 1 -9.322 -4.102 -5.266 1.00 0.75 H new ATOM 0 HD13 LEU A 1 -9.215 -2.557 -6.143 1.00 0.75 H new ATOM 0 HD21 LEU A 1 -7.975 -0.915 -3.917 1.00 0.60 H new ATOM 0 HD22 LEU A 1 -9.364 -0.401 -4.903 1.00 0.60 H new ATOM 0 HD23 LEU A 1 -9.485 -0.403 -3.128 1.00 0.60 H new ATOM 20 N LYS A 2 -10.271 -5.135 -2.700 1.00 0.94 N ATOM 21 CA LYS A 2 -9.635 -5.736 -1.542 1.00 0.92 C ATOM 22 C LYS A 2 -8.134 -5.589 -1.710 1.00 0.90 C ATOM 23 O LYS A 2 -7.667 -5.525 -2.848 1.00 1.07 O ATOM 24 CB LYS A 2 -10.036 -7.215 -1.393 1.00 1.08 C ATOM 25 CG LYS A 2 -11.352 -7.546 -2.115 1.00 1.73 C ATOM 26 CD LYS A 2 -11.866 -8.950 -1.790 1.00 1.80 C ATOM 27 CE LYS A 2 -12.696 -8.912 -0.501 1.00 2.44 C ATOM 28 NZ LYS A 2 -13.327 -10.216 -0.212 1.00 2.56 N ATOM 0 H LYS A 2 -9.841 -5.405 -3.585 1.00 0.94 H new ATOM 0 HA LYS A 2 -9.961 -5.232 -0.632 1.00 0.92 H new ATOM 0 HB2 LYS A 2 -9.240 -7.845 -1.789 1.00 1.08 H new ATOM 0 HB3 LYS A 2 -10.136 -7.456 -0.335 1.00 1.08 H new ATOM 0 HG2 LYS A 2 -12.109 -6.813 -1.837 1.00 1.73 H new ATOM 0 HG3 LYS A 2 -11.204 -7.458 -3.191 1.00 1.73 H new ATOM 0 HD2 LYS A 2 -12.473 -9.325 -2.614 1.00 1.80 H new ATOM 0 HD3 LYS A 2 -11.028 -9.637 -1.674 1.00 1.80 H new ATOM 0 HE2 LYS A 2 -12.057 -8.625 0.334 1.00 2.44 H new ATOM 0 HE3 LYS A 2 -13.468 -8.147 -0.589 1.00 2.44 H new ATOM 0 HZ1 LYS A 2 -14.114 -10.081 0.455 1.00 2.56 H new ATOM 0 HZ2 LYS A 2 -13.689 -10.630 -1.095 1.00 2.56 H new ATOM 0 HZ3 LYS A 2 -12.624 -10.857 0.208 1.00 2.56 H new ATOM 42 N CYS A 3 -7.401 -5.542 -0.599 1.00 0.84 N ATOM 43 CA CYS A 3 -5.960 -5.351 -0.606 1.00 0.88 C ATOM 44 C CYS A 3 -5.328 -6.374 0.324 1.00 0.87 C ATOM 45 O CYS A 3 -6.013 -7.012 1.131 1.00 1.06 O ATOM 46 CB CYS A 3 -5.597 -3.938 -0.146 1.00 1.00 C ATOM 47 SG CYS A 3 -6.294 -2.589 -1.120 1.00 1.67 S ATOM 0 H CYS A 3 -7.798 -5.637 0.336 1.00 0.84 H new ATOM 0 HA CYS A 3 -5.586 -5.483 -1.621 1.00 0.88 H new ATOM 0 HB2 CYS A 3 -5.921 -3.819 0.888 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.511 -3.842 -0.153 1.00 1.00 H new ATOM 52 N ASN A 4 -4.007 -6.504 0.211 1.00 0.89 N ATOM 53 CA ASN A 4 -3.199 -7.316 1.101 1.00 0.92 C ATOM 54 C ASN A 4 -2.461 -6.367 2.038 1.00 0.95 C ATOM 55 O ASN A 4 -2.166 -5.223 1.675 1.00 1.22 O ATOM 56 CB ASN A 4 -2.195 -8.162 0.319 1.00 1.26 C ATOM 57 CG ASN A 4 -2.801 -8.876 -0.884 1.00 1.48 C ATOM 58 OD1 ASN A 4 -3.854 -9.512 -0.784 1.00 2.00 O ATOM 59 ND2 ASN A 4 -2.145 -8.758 -2.032 1.00 1.45 N ATOM 0 H ASN A 4 -3.465 -6.037 -0.516 1.00 0.89 H new ATOM 0 HA ASN A 4 -3.837 -8.002 1.658 1.00 0.92 H new ATOM 0 HB2 ASN A 4 -1.381 -7.522 -0.022 1.00 1.26 H new ATOM 0 HB3 ASN A 4 -1.759 -8.903 0.988 1.00 1.26 H new ATOM 0 HD21 ASN A 4 -2.508 -9.202 -2.875 1.00 1.45 H new ATOM 0 HD22 ASN A 4 -1.278 -8.223 -2.071 1.00 1.45 H new ATOM 66 N GLN A 5 -2.175 -6.850 3.244 1.00 1.00 N ATOM 67 CA GLN A 5 -1.536 -6.075 4.293 1.00 1.11 C ATOM 68 C GLN A 5 -0.006 -6.143 4.154 1.00 1.55 C ATOM 69 O GLN A 5 0.519 -6.549 3.115 1.00 2.56 O ATOM 70 CB GLN A 5 -2.064 -6.617 5.650 1.00 1.59 C ATOM 71 CG GLN A 5 -2.932 -5.574 6.363 1.00 2.22 C ATOM 72 CD GLN A 5 -2.146 -4.288 6.602 1.00 3.43 C ATOM 73 OE1 GLN A 5 -0.966 -4.335 6.938 1.00 4.41 O ATOM 74 NE2 GLN A 5 -2.759 -3.140 6.342 1.00 4.19 N ATOM 0 H GLN A 5 -2.386 -7.809 3.520 1.00 1.00 H new ATOM 0 HA GLN A 5 -1.782 -5.015 4.224 1.00 1.11 H new ATOM 0 HB2 GLN A 5 -2.645 -7.524 5.481 1.00 1.59 H new ATOM 0 HB3 GLN A 5 -1.223 -6.891 6.287 1.00 1.59 H new ATOM 0 HG2 GLN A 5 -3.817 -5.359 5.763 1.00 2.22 H new ATOM 0 HG3 GLN A 5 -3.282 -5.974 7.315 1.00 2.22 H new ATOM 0 HE21 GLN A 5 -3.741 -3.137 6.065 1.00 4.19 H new ATOM 0 HE22 GLN A 5 -2.248 -2.260 6.419 1.00 4.19 H new ATOM 83 N LEU A 6 0.672 -5.908 5.280 1.00 1.21 N ATOM 84 CA LEU A 6 1.907 -6.586 5.634 1.00 1.41 C ATOM 85 C LEU A 6 1.744 -8.108 5.559 1.00 1.75 C ATOM 86 O LEU A 6 0.711 -8.643 5.167 1.00 2.85 O ATOM 87 CB LEU A 6 2.354 -6.182 7.042 1.00 1.82 C ATOM 88 CG LEU A 6 2.580 -4.672 7.171 1.00 2.06 C ATOM 89 CD1 LEU A 6 2.352 -4.269 8.627 1.00 2.62 C ATOM 90 CD2 LEU A 6 3.998 -4.299 6.726 1.00 2.59 C ATOM 0 H LEU A 6 0.368 -5.229 5.978 1.00 1.21 H new ATOM 0 HA LEU A 6 2.669 -6.285 4.915 1.00 1.41 H new ATOM 0 HB2 LEU A 6 1.601 -6.497 7.764 1.00 1.82 H new ATOM 0 HB3 LEU A 6 3.275 -6.708 7.293 1.00 1.82 H new ATOM 0 HG LEU A 6 1.880 -4.140 6.527 1.00 2.06 H new ATOM 0 HD11 LEU A 6 2.509 -3.196 8.736 1.00 2.62 H new ATOM 0 HD12 LEU A 6 1.331 -4.518 8.918 1.00 2.62 H new ATOM 0 HD13 LEU A 6 3.053 -4.805 9.267 1.00 2.62 H new ATOM 0 HD21 LEU A 6 4.139 -3.223 6.825 1.00 2.59 H new ATOM 0 HD22 LEU A 6 4.724 -4.819 7.351 1.00 2.59 H new ATOM 0 HD23 LEU A 6 4.141 -4.589 5.685 1.00 2.59 H new ATOM 102 N ILE A 7 2.872 -8.781 5.772 1.00 1.55 N ATOM 103 CA ILE A 7 3.237 -10.048 5.154 1.00 2.02 C ATOM 104 C ILE A 7 2.272 -11.190 5.463 1.00 2.01 C ATOM 105 O ILE A 7 1.913 -11.950 4.564 1.00 2.39 O ATOM 106 CB ILE A 7 4.743 -10.402 5.344 1.00 2.53 C ATOM 107 CG1 ILE A 7 4.978 -11.755 6.056 1.00 3.89 C ATOM 108 CG2 ILE A 7 5.550 -9.272 6.011 1.00 2.84 C ATOM 109 CD1 ILE A 7 6.453 -12.144 6.172 1.00 4.17 C ATOM 0 H ILE A 7 3.589 -8.439 6.411 1.00 1.55 H new ATOM 0 HA ILE A 7 3.117 -9.897 4.081 1.00 2.02 H new ATOM 0 HB ILE A 7 5.125 -10.515 4.329 1.00 2.53 H new ATOM 0 HG12 ILE A 7 4.544 -11.709 7.055 1.00 3.89 H new ATOM 0 HG13 ILE A 7 4.447 -12.537 5.514 1.00 3.89 H new ATOM 0 HG21 ILE A 7 6.590 -9.580 6.115 1.00 2.84 H new ATOM 0 HG22 ILE A 7 5.497 -8.375 5.395 1.00 2.84 H new ATOM 0 HG23 ILE A 7 5.134 -9.060 6.996 1.00 2.84 H new ATOM 0 HD11 ILE A 7 6.537 -13.104 6.682 1.00 4.17 H new ATOM 0 HD12 ILE A 7 6.888 -12.223 5.176 1.00 4.17 H new ATOM 0 HD13 ILE A 7 6.986 -11.383 6.741 1.00 4.17 H new ATOM 121 N PRO A 8 1.895 -11.350 6.735 1.00 1.81 N ATOM 122 CA PRO A 8 1.055 -12.437 7.167 1.00 2.01 C ATOM 123 C PRO A 8 -0.368 -12.237 6.632 1.00 1.97 C ATOM 124 O PRO A 8 -0.712 -11.144 6.180 1.00 1.82 O ATOM 125 CB PRO A 8 1.158 -12.458 8.695 1.00 2.16 C ATOM 126 CG PRO A 8 1.763 -11.112 9.102 1.00 2.02 C ATOM 127 CD PRO A 8 2.218 -10.451 7.816 1.00 1.70 C ATOM 0 HA PRO A 8 1.364 -13.407 6.779 1.00 2.01 H new ATOM 0 HB2 PRO A 8 0.177 -12.597 9.149 1.00 2.16 H new ATOM 0 HB3 PRO A 8 1.785 -13.284 9.031 1.00 2.16 H new ATOM 0 HG2 PRO A 8 1.028 -10.495 9.619 1.00 2.02 H new ATOM 0 HG3 PRO A 8 2.600 -11.252 9.786 1.00 2.02 H new ATOM 0 HD2 PRO A 8 1.720 -9.491 7.680 1.00 1.70 H new ATOM 0 HD3 PRO A 8 3.289 -10.253 7.844 1.00 1.70 H new ATOM 135 N PRO A 9 -1.193 -13.294 6.633 1.00 2.22 N ATOM 136 CA PRO A 9 -2.450 -13.321 5.904 1.00 2.28 C ATOM 137 C PRO A 9 -3.535 -12.511 6.618 1.00 2.20 C ATOM 138 O PRO A 9 -4.514 -13.057 7.122 1.00 3.10 O ATOM 139 CB PRO A 9 -2.793 -14.803 5.719 1.00 2.64 C ATOM 140 CG PRO A 9 -1.991 -15.546 6.789 1.00 2.79 C ATOM 141 CD PRO A 9 -0.895 -14.582 7.236 1.00 2.55 C ATOM 0 HA PRO A 9 -2.372 -12.839 4.930 1.00 2.28 H new ATOM 0 HB2 PRO A 9 -3.862 -14.976 5.840 1.00 2.64 H new ATOM 0 HB3 PRO A 9 -2.525 -15.146 4.720 1.00 2.64 H new ATOM 0 HG2 PRO A 9 -2.627 -15.830 7.627 1.00 2.79 H new ATOM 0 HG3 PRO A 9 -1.563 -16.465 6.388 1.00 2.79 H new ATOM 0 HD2 PRO A 9 -0.870 -14.503 8.323 1.00 2.55 H new ATOM 0 HD3 PRO A 9 0.085 -14.939 6.920 1.00 2.55 H new ATOM 149 N PHE A 10 -3.373 -11.188 6.606 1.00 1.54 N ATOM 150 CA PHE A 10 -4.322 -10.215 7.115 1.00 1.59 C ATOM 151 C PHE A 10 -4.809 -9.368 5.942 1.00 1.38 C ATOM 152 O PHE A 10 -4.974 -8.154 6.062 1.00 2.62 O ATOM 153 CB PHE A 10 -3.654 -9.365 8.207 1.00 1.90 C ATOM 154 CG PHE A 10 -2.845 -10.138 9.238 1.00 1.69 C ATOM 155 CD1 PHE A 10 -3.324 -11.370 9.732 1.00 2.43 C ATOM 156 CD2 PHE A 10 -1.730 -9.539 9.849 1.00 2.61 C ATOM 157 CE1 PHE A 10 -2.593 -12.079 10.698 1.00 2.98 C ATOM 158 CE2 PHE A 10 -1.068 -10.198 10.900 1.00 2.88 C ATOM 159 CZ PHE A 10 -1.452 -11.498 11.272 1.00 2.70 C ATOM 0 H PHE A 10 -2.535 -10.752 6.222 1.00 1.54 H new ATOM 0 HA PHE A 10 -5.182 -10.704 7.572 1.00 1.59 H new ATOM 0 HB2 PHE A 10 -2.998 -8.639 7.727 1.00 1.90 H new ATOM 0 HB3 PHE A 10 -4.428 -8.801 8.727 1.00 1.90 H new ATOM 0 HD1 PHE A 10 -4.258 -11.769 9.365 1.00 2.43 H new ATOM 0 HD2 PHE A 10 -1.382 -8.574 9.512 1.00 2.61 H new ATOM 0 HE1 PHE A 10 -2.907 -13.068 10.998 1.00 2.98 H new ATOM 0 HE2 PHE A 10 -0.262 -9.704 11.423 1.00 2.88 H new ATOM 0 HZ PHE A 10 -0.871 -12.048 11.997 1.00 2.70 H new ATOM 169 N TRP A 11 -5.132 -10.038 4.832 1.00 0.80 N ATOM 170 CA TRP A 11 -5.785 -9.410 3.700 1.00 0.84 C ATOM 171 C TRP A 11 -7.246 -9.116 4.037 1.00 1.39 C ATOM 172 O TRP A 11 -7.870 -9.809 4.839 1.00 2.01 O ATOM 173 CB TRP A 11 -5.655 -10.275 2.450 1.00 0.99 C ATOM 174 CG TRP A 11 -6.518 -11.496 2.437 1.00 1.14 C ATOM 175 CD1 TRP A 11 -6.150 -12.743 2.808 1.00 1.23 C ATOM 176 CD2 TRP A 11 -7.937 -11.577 2.106 1.00 1.41 C ATOM 177 NE1 TRP A 11 -7.228 -13.594 2.685 1.00 1.47 N ATOM 178 CE2 TRP A 11 -8.360 -12.928 2.263 1.00 1.61 C ATOM 179 CE3 TRP A 11 -8.907 -10.641 1.678 1.00 1.67 C ATOM 180 CZ2 TRP A 11 -9.677 -13.335 2.001 1.00 2.01 C ATOM 181 CZ3 TRP A 11 -10.237 -11.033 1.455 1.00 2.08 C ATOM 182 CH2 TRP A 11 -10.621 -12.378 1.591 1.00 2.25 C ATOM 0 H TRP A 11 -4.944 -11.032 4.701 1.00 0.80 H new ATOM 0 HA TRP A 11 -5.291 -8.462 3.486 1.00 0.84 H new ATOM 0 HB2 TRP A 11 -5.898 -9.667 1.578 1.00 0.99 H new ATOM 0 HB3 TRP A 11 -4.614 -10.582 2.345 1.00 0.99 H new ATOM 0 HD1 TRP A 11 -5.165 -13.028 3.148 1.00 1.23 H new ATOM 0 HE1 TRP A 11 -7.193 -14.594 2.882 1.00 1.47 H new ATOM 0 HE3 TRP A 11 -8.621 -9.611 1.521 1.00 1.67 H new ATOM 0 HZ2 TRP A 11 -9.962 -14.371 2.113 1.00 2.01 H new ATOM 0 HZ3 TRP A 11 -10.972 -10.293 1.176 1.00 2.08 H new ATOM 0 HH2 TRP A 11 -11.638 -12.675 1.381 1.00 2.25 H new ATOM 192 N LYS A 12 -7.743 -8.005 3.488 1.00 1.27 N ATOM 193 CA LYS A 12 -8.994 -7.394 3.909 1.00 1.50 C ATOM 194 C LYS A 12 -9.588 -6.573 2.768 1.00 1.19 C ATOM 195 O LYS A 12 -8.868 -6.065 1.904 1.00 0.96 O ATOM 196 CB LYS A 12 -8.770 -6.527 5.166 1.00 1.84 C ATOM 197 CG LYS A 12 -7.754 -5.396 4.939 1.00 2.23 C ATOM 198 CD LYS A 12 -7.565 -4.508 6.179 1.00 2.58 C ATOM 199 CE LYS A 12 -6.862 -5.249 7.331 1.00 3.34 C ATOM 200 NZ LYS A 12 -7.792 -5.621 8.417 1.00 4.30 N ATOM 0 H LYS A 12 -7.279 -7.503 2.731 1.00 1.27 H new ATOM 0 HA LYS A 12 -9.705 -8.179 4.166 1.00 1.50 H new ATOM 0 HB2 LYS A 12 -9.721 -6.097 5.479 1.00 1.84 H new ATOM 0 HB3 LYS A 12 -8.424 -7.161 5.982 1.00 1.84 H new ATOM 0 HG2 LYS A 12 -6.794 -5.828 4.657 1.00 2.23 H new ATOM 0 HG3 LYS A 12 -8.084 -4.779 4.103 1.00 2.23 H new ATOM 0 HD2 LYS A 12 -6.981 -3.628 5.907 1.00 2.58 H new ATOM 0 HD3 LYS A 12 -8.538 -4.152 6.519 1.00 2.58 H new ATOM 0 HE2 LYS A 12 -6.385 -6.148 6.942 1.00 3.34 H new ATOM 0 HE3 LYS A 12 -6.071 -4.618 7.735 1.00 3.34 H new ATOM 0 HZ1 LYS A 12 -7.269 -6.117 9.167 1.00 4.30 H new ATOM 0 HZ2 LYS A 12 -8.229 -4.763 8.809 1.00 4.30 H new ATOM 0 HZ3 LYS A 12 -8.533 -6.246 8.040 1.00 4.30 H new ATOM 214 N THR A 13 -10.912 -6.429 2.789 1.00 1.26 N ATOM 215 CA THR A 13 -11.622 -5.463 1.976 1.00 0.98 C ATOM 216 C THR A 13 -11.276 -4.054 2.469 1.00 0.79 C ATOM 217 O THR A 13 -11.024 -3.860 3.658 1.00 1.07 O ATOM 218 CB THR A 13 -13.125 -5.749 2.077 1.00 1.20 C ATOM 219 OG1 THR A 13 -13.340 -7.150 2.120 1.00 1.36 O ATOM 220 CG2 THR A 13 -13.865 -5.184 0.865 1.00 1.27 C ATOM 0 H THR A 13 -11.523 -6.991 3.382 1.00 1.26 H new ATOM 0 HA THR A 13 -11.330 -5.536 0.928 1.00 0.98 H new ATOM 0 HB THR A 13 -13.502 -5.276 2.984 1.00 1.20 H new ATOM 0 HG1 THR A 13 -14.301 -7.332 2.186 1.00 1.36 H new ATOM 0 HG21 THR A 13 -14.930 -5.398 0.957 1.00 1.27 H new ATOM 0 HG22 THR A 13 -13.714 -4.106 0.817 1.00 1.27 H new ATOM 0 HG23 THR A 13 -13.479 -5.645 -0.044 1.00 1.27 H new ATOM 228 N CYS A 14 -11.244 -3.073 1.566 1.00 0.56 N ATOM 229 CA CYS A 14 -10.928 -1.703 1.951 1.00 0.56 C ATOM 230 C CYS A 14 -12.108 -1.047 2.666 1.00 0.87 C ATOM 231 O CYS A 14 -13.254 -1.372 2.353 1.00 1.12 O ATOM 232 CB CYS A 14 -10.555 -0.872 0.730 1.00 0.62 C ATOM 233 SG CYS A 14 -9.055 -1.405 -0.080 1.00 0.97 S ATOM 0 H CYS A 14 -11.432 -3.203 0.572 1.00 0.56 H new ATOM 0 HA CYS A 14 -10.079 -1.743 2.633 1.00 0.56 H new ATOM 0 HB2 CYS A 14 -11.376 -0.909 0.014 1.00 0.62 H new ATOM 0 HB3 CYS A 14 -10.442 0.169 1.032 1.00 0.62 H new ATOM 238 N PRO A 15 -11.855 -0.126 3.613 1.00 1.16 N ATOM 239 CA PRO A 15 -12.917 0.608 4.272 1.00 1.59 C ATOM 240 C PRO A 15 -13.503 1.662 3.331 1.00 1.63 C ATOM 241 O PRO A 15 -12.816 2.180 2.452 1.00 1.44 O ATOM 242 CB PRO A 15 -12.294 1.232 5.520 1.00 1.95 C ATOM 243 CG PRO A 15 -10.784 1.231 5.271 1.00 1.76 C ATOM 244 CD PRO A 15 -10.544 0.277 4.100 1.00 1.26 C ATOM 0 HA PRO A 15 -13.748 -0.040 4.550 1.00 1.59 H new ATOM 0 HB2 PRO A 15 -12.664 2.245 5.678 1.00 1.95 H new ATOM 0 HB3 PRO A 15 -12.545 0.658 6.412 1.00 1.95 H new ATOM 0 HG2 PRO A 15 -10.428 2.234 5.035 1.00 1.76 H new ATOM 0 HG3 PRO A 15 -10.244 0.901 6.158 1.00 1.76 H new ATOM 0 HD2 PRO A 15 -9.973 0.768 3.312 1.00 1.26 H new ATOM 0 HD3 PRO A 15 -9.967 -0.590 4.420 1.00 1.26 H new ATOM 252 N LYS A 16 -14.786 1.984 3.519 1.00 1.96 N ATOM 253 CA LYS A 16 -15.498 2.894 2.636 1.00 2.12 C ATOM 254 C LYS A 16 -14.769 4.239 2.552 1.00 2.05 C ATOM 255 O LYS A 16 -14.225 4.720 3.542 1.00 2.45 O ATOM 256 CB LYS A 16 -16.953 3.030 3.090 1.00 2.67 C ATOM 257 CG LYS A 16 -17.794 3.833 2.086 1.00 2.96 C ATOM 258 CD LYS A 16 -19.279 3.813 2.476 1.00 3.95 C ATOM 259 CE LYS A 16 -20.005 2.560 1.962 1.00 4.29 C ATOM 260 NZ LYS A 16 -20.358 2.669 0.530 1.00 3.92 N ATOM 0 H LYS A 16 -15.352 1.620 4.285 1.00 1.96 H new ATOM 0 HA LYS A 16 -15.515 2.488 1.625 1.00 2.12 H new ATOM 0 HB2 LYS A 16 -17.388 2.039 3.217 1.00 2.67 H new ATOM 0 HB3 LYS A 16 -16.985 3.519 4.064 1.00 2.67 H new ATOM 0 HG2 LYS A 16 -17.438 4.862 2.048 1.00 2.96 H new ATOM 0 HG3 LYS A 16 -17.671 3.416 1.086 1.00 2.96 H new ATOM 0 HD2 LYS A 16 -19.367 3.861 3.561 1.00 3.95 H new ATOM 0 HD3 LYS A 16 -19.768 4.702 2.077 1.00 3.95 H new ATOM 0 HE2 LYS A 16 -19.371 1.687 2.113 1.00 4.29 H new ATOM 0 HE3 LYS A 16 -20.911 2.401 2.547 1.00 4.29 H new ATOM 0 HZ1 LYS A 16 -20.846 1.802 0.226 1.00 3.92 H new ATOM 0 HZ2 LYS A 16 -20.985 3.487 0.388 1.00 3.92 H new ATOM 0 HZ3 LYS A 16 -19.492 2.795 -0.032 1.00 3.92 H new ATOM 274 N GLY A 17 -14.734 4.817 1.349 1.00 1.78 N ATOM 275 CA GLY A 17 -13.928 5.972 1.022 1.00 1.62 C ATOM 276 C GLY A 17 -12.614 5.530 0.382 1.00 0.93 C ATOM 277 O GLY A 17 -12.252 6.020 -0.685 1.00 1.11 O ATOM 0 H GLY A 17 -15.285 4.477 0.561 1.00 1.78 H new ATOM 0 HA2 GLY A 17 -14.473 6.624 0.339 1.00 1.62 H new ATOM 0 HA3 GLY A 17 -13.726 6.551 1.923 1.00 1.62 H new ATOM 281 N LYS A 18 -11.917 4.573 1.000 1.00 1.01 N ATOM 282 CA LYS A 18 -10.618 4.132 0.520 1.00 0.65 C ATOM 283 C LYS A 18 -10.807 3.001 -0.477 1.00 0.54 C ATOM 284 O LYS A 18 -11.363 1.964 -0.132 1.00 1.16 O ATOM 285 CB LYS A 18 -9.756 3.698 1.709 1.00 1.19 C ATOM 286 CG LYS A 18 -9.373 4.940 2.516 1.00 1.07 C ATOM 287 CD LYS A 18 -8.662 4.554 3.815 1.00 0.89 C ATOM 288 CE LYS A 18 -7.952 5.764 4.442 1.00 1.47 C ATOM 289 NZ LYS A 18 -8.833 6.946 4.550 1.00 2.70 N ATOM 0 H LYS A 18 -12.239 4.090 1.839 1.00 1.01 H new ATOM 0 HA LYS A 18 -10.105 4.949 0.012 1.00 0.65 H new ATOM 0 HB2 LYS A 18 -10.304 2.994 2.336 1.00 1.19 H new ATOM 0 HB3 LYS A 18 -8.861 3.184 1.359 1.00 1.19 H new ATOM 0 HG2 LYS A 18 -8.724 5.580 1.919 1.00 1.07 H new ATOM 0 HG3 LYS A 18 -10.268 5.519 2.745 1.00 1.07 H new ATOM 0 HD2 LYS A 18 -9.386 4.148 4.522 1.00 0.89 H new ATOM 0 HD3 LYS A 18 -7.935 3.767 3.615 1.00 0.89 H new ATOM 0 HE2 LYS A 18 -7.589 5.494 5.434 1.00 1.47 H new ATOM 0 HE3 LYS A 18 -7.079 6.020 3.842 1.00 1.47 H new ATOM 0 HZ1 LYS A 18 -8.686 7.406 5.471 1.00 2.70 H new ATOM 0 HZ2 LYS A 18 -8.608 7.617 3.788 1.00 2.70 H new ATOM 0 HZ3 LYS A 18 -9.826 6.648 4.467 1.00 2.70 H new ATOM 303 N ASN A 19 -10.334 3.176 -1.714 1.00 0.41 N ATOM 304 CA ASN A 19 -10.292 2.077 -2.666 1.00 0.45 C ATOM 305 C ASN A 19 -9.069 2.220 -3.567 1.00 0.43 C ATOM 306 O ASN A 19 -9.167 2.102 -4.785 1.00 0.68 O ATOM 307 CB ASN A 19 -11.571 1.939 -3.506 1.00 0.66 C ATOM 308 CG ASN A 19 -12.869 2.298 -2.790 1.00 1.01 C ATOM 309 OD1 ASN A 19 -13.641 1.425 -2.403 1.00 1.29 O ATOM 310 ND2 ASN A 19 -13.136 3.595 -2.641 1.00 2.52 N ATOM 0 H ASN A 19 -9.979 4.063 -2.072 1.00 0.41 H new ATOM 0 HA ASN A 19 -10.220 1.159 -2.083 1.00 0.45 H new ATOM 0 HB2 ASN A 19 -11.476 2.573 -4.388 1.00 0.66 H new ATOM 0 HB3 ASN A 19 -11.644 0.910 -3.859 1.00 0.66 H new ATOM 0 HD21 ASN A 19 -14.004 3.889 -2.194 1.00 2.52 H new ATOM 0 HD22 ASN A 19 -12.472 4.294 -2.974 1.00 2.52 H new ATOM 317 N LEU A 20 -7.902 2.423 -2.964 1.00 0.35 N ATOM 318 CA LEU A 20 -6.645 2.072 -3.605 1.00 0.43 C ATOM 319 C LEU A 20 -6.025 0.939 -2.818 1.00 0.65 C ATOM 320 O LEU A 20 -6.487 0.642 -1.719 1.00 1.21 O ATOM 321 CB LEU A 20 -5.705 3.275 -3.658 1.00 0.49 C ATOM 322 CG LEU A 20 -6.255 4.325 -4.621 1.00 0.40 C ATOM 323 CD1 LEU A 20 -5.359 5.555 -4.566 1.00 0.59 C ATOM 324 CD2 LEU A 20 -6.305 3.798 -6.050 1.00 0.35 C ATOM 0 H LEU A 20 -7.803 2.828 -2.033 1.00 0.35 H new ATOM 0 HA LEU A 20 -6.824 1.761 -4.634 1.00 0.43 H new ATOM 0 HB2 LEU A 20 -5.595 3.705 -2.662 1.00 0.49 H new ATOM 0 HB3 LEU A 20 -4.713 2.958 -3.980 1.00 0.49 H new ATOM 0 HG LEU A 20 -7.272 4.576 -4.320 1.00 0.40 H new ATOM 0 HD11 LEU A 20 -5.740 6.314 -5.249 1.00 0.59 H new ATOM 0 HD12 LEU A 20 -5.349 5.953 -3.551 1.00 0.59 H new ATOM 0 HD13 LEU A 20 -4.345 5.280 -4.858 1.00 0.59 H new ATOM 0 HD21 LEU A 20 -6.701 4.571 -6.709 1.00 0.35 H new ATOM 0 HD22 LEU A 20 -5.300 3.526 -6.373 1.00 0.35 H new ATOM 0 HD23 LEU A 20 -6.950 2.920 -6.092 1.00 0.35 H new ATOM 336 N CYS A 21 -4.963 0.347 -3.363 1.00 0.39 N ATOM 337 CA CYS A 21 -4.016 -0.412 -2.570 1.00 0.44 C ATOM 338 C CYS A 21 -2.657 0.219 -2.843 1.00 0.49 C ATOM 339 O CYS A 21 -2.358 0.558 -3.990 1.00 0.47 O ATOM 340 CB CYS A 21 -4.016 -1.902 -2.922 1.00 0.57 C ATOM 341 SG CYS A 21 -5.597 -2.760 -3.044 1.00 0.76 S ATOM 0 H CYS A 21 -4.742 0.383 -4.358 1.00 0.39 H new ATOM 0 HA CYS A 21 -4.280 -0.373 -1.513 1.00 0.44 H new ATOM 0 HB2 CYS A 21 -3.503 -2.017 -3.877 1.00 0.57 H new ATOM 0 HB3 CYS A 21 -3.416 -2.419 -2.173 1.00 0.57 H new ATOM 346 N TYR A 22 -1.872 0.423 -1.788 1.00 0.70 N ATOM 347 CA TYR A 22 -0.549 1.030 -1.816 1.00 0.68 C ATOM 348 C TYR A 22 0.460 0.242 -0.982 1.00 0.59 C ATOM 349 O TYR A 22 0.096 -0.471 -0.043 1.00 0.58 O ATOM 350 CB TYR A 22 -0.617 2.471 -1.278 1.00 0.67 C ATOM 351 CG TYR A 22 -0.576 2.581 0.241 1.00 0.61 C ATOM 352 CD1 TYR A 22 -1.784 2.449 0.959 1.00 1.60 C ATOM 353 CD2 TYR A 22 0.632 2.696 0.946 1.00 1.59 C ATOM 354 CE1 TYR A 22 -1.787 2.477 2.365 1.00 1.62 C ATOM 355 CE2 TYR A 22 0.626 2.743 2.351 1.00 1.58 C ATOM 356 CZ TYR A 22 -0.583 2.653 3.059 1.00 0.63 C ATOM 357 OH TYR A 22 -0.597 2.782 4.416 1.00 0.69 O ATOM 0 H TYR A 22 -2.158 0.156 -0.846 1.00 0.70 H new ATOM 0 HA TYR A 22 -0.217 1.026 -2.854 1.00 0.68 H new ATOM 0 HB2 TYR A 22 0.215 3.040 -1.693 1.00 0.67 H new ATOM 0 HB3 TYR A 22 -1.534 2.937 -1.639 1.00 0.67 H new ATOM 0 HD1 TYR A 22 -2.714 2.325 0.424 1.00 1.60 H new ATOM 0 HD2 TYR A 22 1.567 2.748 0.409 1.00 1.59 H new ATOM 0 HE1 TYR A 22 -2.714 2.363 2.908 1.00 1.62 H new ATOM 0 HE2 TYR A 22 1.557 2.849 2.889 1.00 1.58 H new ATOM 0 HH TYR A 22 -1.356 2.283 4.784 1.00 0.69 H new ATOM 367 N LYS A 23 1.741 0.472 -1.280 1.00 0.58 N ATOM 368 CA LYS A 23 2.864 -0.047 -0.519 1.00 0.58 C ATOM 369 C LYS A 23 3.834 1.102 -0.250 1.00 0.51 C ATOM 370 O LYS A 23 4.341 1.705 -1.196 1.00 0.62 O ATOM 371 CB LYS A 23 3.503 -1.212 -1.297 1.00 0.79 C ATOM 372 CG LYS A 23 5.014 -1.345 -1.075 1.00 1.32 C ATOM 373 CD LYS A 23 5.518 -2.632 -1.726 1.00 1.18 C ATOM 374 CE LYS A 23 7.046 -2.723 -1.786 1.00 2.70 C ATOM 375 NZ LYS A 23 7.626 -1.710 -2.691 1.00 4.22 N ATOM 0 H LYS A 23 2.026 1.039 -2.078 1.00 0.58 H new ATOM 0 HA LYS A 23 2.551 -0.446 0.446 1.00 0.58 H new ATOM 0 HB2 LYS A 23 3.018 -2.143 -1.003 1.00 0.79 H new ATOM 0 HB3 LYS A 23 3.312 -1.075 -2.361 1.00 0.79 H new ATOM 0 HG2 LYS A 23 5.531 -0.484 -1.500 1.00 1.32 H new ATOM 0 HG3 LYS A 23 5.235 -1.355 -0.008 1.00 1.32 H new ATOM 0 HD2 LYS A 23 5.132 -3.487 -1.171 1.00 1.18 H new ATOM 0 HD3 LYS A 23 5.117 -2.701 -2.737 1.00 1.18 H new ATOM 0 HE2 LYS A 23 7.456 -2.592 -0.785 1.00 2.70 H new ATOM 0 HE3 LYS A 23 7.337 -3.718 -2.122 1.00 2.70 H new ATOM 0 HZ1 LYS A 23 8.440 -2.118 -3.193 1.00 4.22 H new ATOM 0 HZ2 LYS A 23 6.908 -1.410 -3.381 1.00 4.22 H new ATOM 0 HZ3 LYS A 23 7.938 -0.887 -2.137 1.00 4.22 H new ATOM 389 N MET A 24 4.106 1.378 1.029 1.00 0.50 N ATOM 390 CA MET A 24 5.089 2.357 1.460 1.00 0.47 C ATOM 391 C MET A 24 6.387 1.641 1.823 1.00 0.48 C ATOM 392 O MET A 24 6.497 1.021 2.884 1.00 0.59 O ATOM 393 CB MET A 24 4.550 3.107 2.675 1.00 0.52 C ATOM 394 CG MET A 24 5.509 4.209 3.125 1.00 0.61 C ATOM 395 SD MET A 24 4.924 5.065 4.602 1.00 0.92 S ATOM 396 CE MET A 24 6.336 6.131 4.931 1.00 1.85 C ATOM 0 H MET A 24 3.635 0.913 1.805 1.00 0.50 H new ATOM 0 HA MET A 24 5.284 3.067 0.657 1.00 0.47 H new ATOM 0 HB2 MET A 24 3.581 3.543 2.434 1.00 0.52 H new ATOM 0 HB3 MET A 24 4.389 2.406 3.494 1.00 0.52 H new ATOM 0 HG2 MET A 24 6.489 3.776 3.323 1.00 0.61 H new ATOM 0 HG3 MET A 24 5.636 4.929 2.317 1.00 0.61 H new ATOM 0 HE1 MET A 24 6.139 6.733 5.818 1.00 1.85 H new ATOM 0 HE2 MET A 24 7.223 5.519 5.097 1.00 1.85 H new ATOM 0 HE3 MET A 24 6.503 6.788 4.077 1.00 1.85 H new ATOM 406 N THR A 25 7.371 1.736 0.938 1.00 0.54 N ATOM 407 CA THR A 25 8.739 1.299 1.164 1.00 0.60 C ATOM 408 C THR A 25 9.648 2.526 1.313 1.00 0.50 C ATOM 409 O THR A 25 9.207 3.667 1.176 1.00 0.49 O ATOM 410 CB THR A 25 9.163 0.372 0.008 1.00 0.84 C ATOM 411 OG1 THR A 25 8.065 0.117 -0.851 1.00 1.17 O ATOM 412 CG2 THR A 25 9.623 -0.988 0.538 1.00 1.55 C ATOM 0 H THR A 25 7.231 2.134 0.010 1.00 0.54 H new ATOM 0 HA THR A 25 8.823 0.728 2.089 1.00 0.60 H new ATOM 0 HB THR A 25 9.972 0.876 -0.521 1.00 0.84 H new ATOM 0 HG1 THR A 25 8.018 0.815 -1.538 1.00 1.17 H new ATOM 0 HG21 THR A 25 9.917 -1.624 -0.297 1.00 1.55 H new ATOM 0 HG22 THR A 25 10.474 -0.850 1.205 1.00 1.55 H new ATOM 0 HG23 THR A 25 8.807 -1.461 1.084 1.00 1.55 H new ATOM 420 N MET A 26 10.925 2.304 1.615 1.00 0.64 N ATOM 421 CA MET A 26 11.909 3.371 1.700 1.00 0.74 C ATOM 422 C MET A 26 12.629 3.498 0.366 1.00 0.82 C ATOM 423 O MET A 26 12.867 2.503 -0.310 1.00 0.89 O ATOM 424 CB MET A 26 12.928 3.040 2.786 1.00 0.90 C ATOM 425 CG MET A 26 12.248 2.746 4.128 1.00 0.95 C ATOM 426 SD MET A 26 13.390 2.561 5.515 1.00 2.45 S ATOM 427 CE MET A 26 13.757 4.297 5.849 1.00 3.46 C ATOM 0 H MET A 26 11.303 1.377 1.807 1.00 0.64 H new ATOM 0 HA MET A 26 11.407 4.308 1.941 1.00 0.74 H new ATOM 0 HB2 MET A 26 13.519 2.177 2.480 1.00 0.90 H new ATOM 0 HB3 MET A 26 13.620 3.874 2.903 1.00 0.90 H new ATOM 0 HG2 MET A 26 11.550 3.552 4.353 1.00 0.95 H new ATOM 0 HG3 MET A 26 11.660 1.833 4.032 1.00 0.95 H new ATOM 0 HE1 MET A 26 14.828 4.417 6.013 1.00 3.46 H new ATOM 0 HE2 MET A 26 13.450 4.904 4.998 1.00 3.46 H new ATOM 0 HE3 MET A 26 13.215 4.619 6.738 1.00 3.46 H new ATOM 437 N ARG A 27 13.038 4.707 0.010 1.00 0.96 N ATOM 438 CA ARG A 27 14.041 4.913 -1.018 1.00 1.14 C ATOM 439 C ARG A 27 15.437 4.577 -0.492 1.00 1.37 C ATOM 440 O ARG A 27 16.245 3.983 -1.203 1.00 1.50 O ATOM 441 CB ARG A 27 13.968 6.368 -1.486 1.00 1.29 C ATOM 442 CG ARG A 27 14.302 6.552 -2.969 1.00 1.30 C ATOM 443 CD ARG A 27 15.796 6.286 -3.240 1.00 1.79 C ATOM 444 NE ARG A 27 16.252 6.984 -4.451 1.00 2.67 N ATOM 445 CZ ARG A 27 17.513 6.979 -4.917 1.00 3.62 C ATOM 446 NH1 ARG A 27 18.453 6.252 -4.300 1.00 4.01 N ATOM 447 NH2 ARG A 27 17.825 7.706 -5.997 1.00 4.77 N ATOM 0 H ARG A 27 12.684 5.569 0.426 1.00 0.96 H new ATOM 0 HA ARG A 27 13.845 4.249 -1.860 1.00 1.14 H new ATOM 0 HB2 ARG A 27 12.965 6.752 -1.298 1.00 1.29 H new ATOM 0 HB3 ARG A 27 14.656 6.968 -0.890 1.00 1.29 H new ATOM 0 HG2 ARG A 27 13.694 5.874 -3.568 1.00 1.30 H new ATOM 0 HG3 ARG A 27 14.048 7.566 -3.279 1.00 1.30 H new ATOM 0 HD2 ARG A 27 16.387 6.614 -2.385 1.00 1.79 H new ATOM 0 HD3 ARG A 27 15.963 5.215 -3.351 1.00 1.79 H new ATOM 0 HE ARG A 27 15.558 7.513 -4.979 1.00 2.67 H new ATOM 0 HH11 ARG A 27 18.213 5.701 -3.476 1.00 4.01 H new ATOM 0 HH12 ARG A 27 19.409 6.249 -4.654 1.00 4.01 H new ATOM 0 HH21 ARG A 27 17.107 8.261 -6.463 1.00 4.77 H new ATOM 0 HH22 ARG A 27 18.781 7.705 -6.354 1.00 4.77 H new ATOM 461 N ALA A 28 15.734 4.976 0.746 1.00 1.50 N ATOM 462 CA ALA A 28 17.062 4.797 1.322 1.00 1.75 C ATOM 463 C ALA A 28 17.418 3.317 1.467 1.00 1.75 C ATOM 464 O ALA A 28 18.590 2.955 1.405 1.00 2.00 O ATOM 465 CB ALA A 28 17.129 5.493 2.683 1.00 1.82 C ATOM 0 H ALA A 28 15.066 5.428 1.370 1.00 1.50 H new ATOM 0 HA ALA A 28 17.790 5.245 0.645 1.00 1.75 H new ATOM 0 HB1 ALA A 28 18.122 5.358 3.112 1.00 1.82 H new ATOM 0 HB2 ALA A 28 16.929 6.557 2.558 1.00 1.82 H new ATOM 0 HB3 ALA A 28 16.384 5.060 3.350 1.00 1.82 H new ATOM 471 N ALA A 29 16.408 2.477 1.703 1.00 1.54 N ATOM 472 CA ALA A 29 16.603 1.094 2.118 1.00 1.66 C ATOM 473 C ALA A 29 15.265 0.350 2.119 1.00 1.55 C ATOM 474 O ALA A 29 14.720 0.079 3.189 1.00 1.60 O ATOM 475 CB ALA A 29 17.256 1.058 3.509 1.00 1.81 C ATOM 0 H ALA A 29 15.428 2.743 1.610 1.00 1.54 H new ATOM 0 HA ALA A 29 17.266 0.594 1.412 1.00 1.66 H new ATOM 0 HB1 ALA A 29 17.400 0.022 3.816 1.00 1.81 H new ATOM 0 HB2 ALA A 29 18.221 1.563 3.471 1.00 1.81 H new ATOM 0 HB3 ALA A 29 16.610 1.563 4.227 1.00 1.81 H new ATOM 481 N PRO A 30 14.712 0.019 0.940 1.00 1.49 N ATOM 482 CA PRO A 30 13.482 -0.745 0.815 1.00 1.52 C ATOM 483 C PRO A 30 13.706 -2.214 1.189 1.00 1.80 C ATOM 484 O PRO A 30 13.489 -3.116 0.384 1.00 2.04 O ATOM 485 CB PRO A 30 13.013 -0.563 -0.636 1.00 1.49 C ATOM 486 CG PRO A 30 14.252 -0.106 -1.410 1.00 1.55 C ATOM 487 CD PRO A 30 15.251 0.378 -0.356 1.00 1.52 C ATOM 0 HA PRO A 30 12.713 -0.393 1.503 1.00 1.52 H new ATOM 0 HB2 PRO A 30 12.618 -1.495 -1.041 1.00 1.49 H new ATOM 0 HB3 PRO A 30 12.215 0.176 -0.701 1.00 1.49 H new ATOM 0 HG2 PRO A 30 14.669 -0.924 -1.997 1.00 1.55 H new ATOM 0 HG3 PRO A 30 14.003 0.693 -2.108 1.00 1.55 H new ATOM 0 HD2 PRO A 30 16.226 -0.084 -0.509 1.00 1.52 H new ATOM 0 HD3 PRO A 30 15.395 1.456 -0.428 1.00 1.52 H new ATOM 495 N MET A 31 14.109 -2.459 2.436 1.00 1.89 N ATOM 496 CA MET A 31 14.213 -3.793 2.993 1.00 2.08 C ATOM 497 C MET A 31 12.840 -4.234 3.495 1.00 1.91 C ATOM 498 O MET A 31 12.484 -5.401 3.363 1.00 2.13 O ATOM 499 CB MET A 31 15.258 -3.786 4.111 1.00 2.28 C ATOM 500 CG MET A 31 15.528 -5.208 4.613 1.00 2.58 C ATOM 501 SD MET A 31 16.859 -5.333 5.829 1.00 4.16 S ATOM 502 CE MET A 31 18.295 -5.218 4.739 1.00 4.90 C ATOM 0 H MET A 31 14.374 -1.722 3.090 1.00 1.89 H new ATOM 0 HA MET A 31 14.536 -4.507 2.235 1.00 2.08 H new ATOM 0 HB2 MET A 31 16.184 -3.342 3.746 1.00 2.28 H new ATOM 0 HB3 MET A 31 14.910 -3.164 4.936 1.00 2.28 H new ATOM 0 HG2 MET A 31 14.613 -5.604 5.053 1.00 2.58 H new ATOM 0 HG3 MET A 31 15.772 -5.841 3.760 1.00 2.58 H new ATOM 0 HE1 MET A 31 19.207 -5.314 5.328 1.00 4.90 H new ATOM 0 HE2 MET A 31 18.255 -6.017 3.999 1.00 4.90 H new ATOM 0 HE3 MET A 31 18.291 -4.253 4.232 1.00 4.90 H new ATOM 512 N VAL A 32 12.079 -3.303 4.083 1.00 1.64 N ATOM 513 CA VAL A 32 10.771 -3.578 4.656 1.00 1.59 C ATOM 514 C VAL A 32 9.747 -2.576 4.106 1.00 1.39 C ATOM 515 O VAL A 32 9.992 -1.371 4.155 1.00 1.22 O ATOM 516 CB VAL A 32 10.843 -3.528 6.193 1.00 1.75 C ATOM 517 CG1 VAL A 32 9.479 -3.868 6.811 1.00 1.89 C ATOM 518 CG2 VAL A 32 11.880 -4.533 6.713 1.00 2.05 C ATOM 0 H VAL A 32 12.365 -2.328 4.171 1.00 1.64 H new ATOM 0 HA VAL A 32 10.451 -4.581 4.374 1.00 1.59 H new ATOM 0 HB VAL A 32 11.132 -2.517 6.479 1.00 1.75 H new ATOM 0 HG11 VAL A 32 9.552 -3.827 7.898 1.00 1.89 H new ATOM 0 HG12 VAL A 32 8.735 -3.148 6.470 1.00 1.89 H new ATOM 0 HG13 VAL A 32 9.181 -4.871 6.505 1.00 1.89 H new ATOM 0 HG21 VAL A 32 11.919 -4.485 7.801 1.00 2.05 H new ATOM 0 HG22 VAL A 32 11.598 -5.539 6.404 1.00 2.05 H new ATOM 0 HG23 VAL A 32 12.860 -4.289 6.304 1.00 2.05 H new ATOM 528 N PRO A 33 8.594 -3.045 3.600 1.00 1.51 N ATOM 529 CA PRO A 33 7.422 -2.208 3.425 1.00 1.42 C ATOM 530 C PRO A 33 6.866 -1.873 4.808 1.00 1.29 C ATOM 531 O PRO A 33 6.387 -2.757 5.513 1.00 1.50 O ATOM 532 CB PRO A 33 6.445 -3.022 2.576 1.00 1.72 C ATOM 533 CG PRO A 33 6.908 -4.479 2.674 1.00 1.98 C ATOM 534 CD PRO A 33 8.311 -4.434 3.280 1.00 1.84 C ATOM 0 HA PRO A 33 7.629 -1.262 2.925 1.00 1.42 H new ATOM 0 HB2 PRO A 33 5.425 -2.912 2.943 1.00 1.72 H new ATOM 0 HB3 PRO A 33 6.450 -2.680 1.541 1.00 1.72 H new ATOM 0 HG2 PRO A 33 6.232 -5.062 3.299 1.00 1.98 H new ATOM 0 HG3 PRO A 33 6.922 -4.951 1.692 1.00 1.98 H new ATOM 0 HD2 PRO A 33 8.364 -5.054 4.175 1.00 1.84 H new ATOM 0 HD3 PRO A 33 9.047 -4.825 2.577 1.00 1.84 H new ATOM 542 N VAL A 34 6.946 -0.603 5.208 1.00 1.09 N ATOM 543 CA VAL A 34 6.678 -0.189 6.580 1.00 1.13 C ATOM 544 C VAL A 34 5.178 0.010 6.812 1.00 1.03 C ATOM 545 O VAL A 34 4.667 -0.215 7.915 1.00 1.19 O ATOM 546 CB VAL A 34 7.507 1.068 6.901 1.00 1.30 C ATOM 547 CG1 VAL A 34 6.919 2.341 6.279 1.00 1.68 C ATOM 548 CG2 VAL A 34 7.667 1.245 8.414 1.00 2.31 C ATOM 0 H VAL A 34 7.199 0.166 4.587 1.00 1.09 H new ATOM 0 HA VAL A 34 6.984 -0.976 7.270 1.00 1.13 H new ATOM 0 HB VAL A 34 8.488 0.913 6.452 1.00 1.30 H new ATOM 0 HG11 VAL A 34 7.545 3.195 6.538 1.00 1.68 H new ATOM 0 HG12 VAL A 34 6.883 2.233 5.195 1.00 1.68 H new ATOM 0 HG13 VAL A 34 5.911 2.500 6.661 1.00 1.68 H new ATOM 0 HG21 VAL A 34 8.256 2.140 8.615 1.00 2.31 H new ATOM 0 HG22 VAL A 34 6.684 1.347 8.874 1.00 2.31 H new ATOM 0 HG23 VAL A 34 8.175 0.375 8.830 1.00 2.31 H new ATOM 558 N LYS A 35 4.466 0.455 5.774 1.00 0.95 N ATOM 559 CA LYS A 35 3.036 0.695 5.802 1.00 1.03 C ATOM 560 C LYS A 35 2.413 0.111 4.537 1.00 1.23 C ATOM 561 O LYS A 35 2.855 0.400 3.424 1.00 2.47 O ATOM 562 CB LYS A 35 2.750 2.200 5.936 1.00 1.03 C ATOM 563 CG LYS A 35 2.041 2.525 7.255 1.00 1.28 C ATOM 564 CD LYS A 35 3.046 2.608 8.414 1.00 1.32 C ATOM 565 CE LYS A 35 2.550 1.906 9.684 1.00 1.90 C ATOM 566 NZ LYS A 35 2.636 0.434 9.564 1.00 3.60 N ATOM 0 H LYS A 35 4.888 0.662 4.869 1.00 0.95 H new ATOM 0 HA LYS A 35 2.590 0.205 6.668 1.00 1.03 H new ATOM 0 HB2 LYS A 35 3.686 2.755 5.879 1.00 1.03 H new ATOM 0 HB3 LYS A 35 2.133 2.529 5.100 1.00 1.03 H new ATOM 0 HG2 LYS A 35 1.508 3.472 7.162 1.00 1.28 H new ATOM 0 HG3 LYS A 35 1.295 1.759 7.470 1.00 1.28 H new ATOM 0 HD2 LYS A 35 3.990 2.161 8.103 1.00 1.32 H new ATOM 0 HD3 LYS A 35 3.248 3.655 8.639 1.00 1.32 H new ATOM 0 HE2 LYS A 35 3.142 2.237 10.538 1.00 1.90 H new ATOM 0 HE3 LYS A 35 1.518 2.196 9.880 1.00 1.90 H new ATOM 0 HZ1 LYS A 35 3.088 0.042 10.415 1.00 3.60 H new ATOM 0 HZ2 LYS A 35 1.680 0.037 9.466 1.00 3.60 H new ATOM 0 HZ3 LYS A 35 3.201 0.186 8.727 1.00 3.60 H new ATOM 580 N ARG A 36 1.395 -0.731 4.724 1.00 0.95 N ATOM 581 CA ARG A 36 0.610 -1.322 3.658 1.00 0.87 C ATOM 582 C ARG A 36 -0.855 -1.154 4.031 1.00 0.96 C ATOM 583 O ARG A 36 -1.191 -1.171 5.217 1.00 1.34 O ATOM 584 CB ARG A 36 0.933 -2.815 3.548 1.00 1.02 C ATOM 585 CG ARG A 36 2.412 -3.076 3.219 1.00 1.35 C ATOM 586 CD ARG A 36 2.591 -3.599 1.797 1.00 2.13 C ATOM 587 NE ARG A 36 2.033 -4.945 1.673 1.00 1.77 N ATOM 588 CZ ARG A 36 1.965 -5.657 0.547 1.00 2.40 C ATOM 589 NH1 ARG A 36 2.596 -5.211 -0.534 1.00 3.74 N ATOM 590 NH2 ARG A 36 1.249 -6.780 0.530 1.00 2.62 N ATOM 0 H ARG A 36 1.091 -1.024 5.652 1.00 0.95 H new ATOM 0 HA ARG A 36 0.831 -0.843 2.704 1.00 0.87 H new ATOM 0 HB2 ARG A 36 0.681 -3.308 4.487 1.00 1.02 H new ATOM 0 HB3 ARG A 36 0.308 -3.262 2.775 1.00 1.02 H new ATOM 0 HG2 ARG A 36 2.980 -2.154 3.342 1.00 1.35 H new ATOM 0 HG3 ARG A 36 2.820 -3.798 3.926 1.00 1.35 H new ATOM 0 HD2 ARG A 36 2.099 -2.929 1.092 1.00 2.13 H new ATOM 0 HD3 ARG A 36 3.650 -3.613 1.539 1.00 2.13 H new ATOM 0 HE ARG A 36 1.664 -5.377 2.520 1.00 1.77 H new ATOM 0 HH11 ARG A 36 3.121 -4.338 -0.494 1.00 3.74 H new ATOM 0 HH12 ARG A 36 2.555 -5.742 -1.404 1.00 3.74 H new ATOM 0 HH21 ARG A 36 0.761 -7.086 1.372 1.00 2.62 H new ATOM 0 HH22 ARG A 36 1.189 -7.334 -0.325 1.00 2.62 H new ATOM 604 N GLY A 37 -1.718 -1.036 3.024 1.00 0.81 N ATOM 605 CA GLY A 37 -3.154 -1.045 3.209 1.00 0.91 C ATOM 606 C GLY A 37 -3.812 -0.331 2.040 1.00 0.67 C ATOM 607 O GLY A 37 -3.253 -0.297 0.938 1.00 0.70 O ATOM 0 H GLY A 37 -1.430 -0.931 2.051 1.00 0.81 H new ATOM 0 HA2 GLY A 37 -3.518 -2.070 3.276 1.00 0.91 H new ATOM 0 HA3 GLY A 37 -3.415 -0.552 4.145 1.00 0.91 H new ATOM 611 N CYS A 38 -4.991 0.234 2.306 1.00 0.54 N ATOM 612 CA CYS A 38 -5.777 0.977 1.335 1.00 0.43 C ATOM 613 C CYS A 38 -5.662 2.460 1.631 1.00 0.47 C ATOM 614 O CYS A 38 -5.381 2.837 2.768 1.00 0.62 O ATOM 615 CB CYS A 38 -7.256 0.582 1.397 1.00 0.34 C ATOM 616 SG CYS A 38 -7.624 -1.182 1.420 1.00 0.73 S ATOM 0 H CYS A 38 -5.431 0.183 3.225 1.00 0.54 H new ATOM 0 HA CYS A 38 -5.393 0.747 0.341 1.00 0.43 H new ATOM 0 HB2 CYS A 38 -7.691 1.032 2.290 1.00 0.34 H new ATOM 0 HB3 CYS A 38 -7.762 1.024 0.539 1.00 0.34 H new ATOM 621 N ILE A 39 -5.919 3.304 0.631 1.00 0.37 N ATOM 622 CA ILE A 39 -5.852 4.742 0.804 1.00 0.42 C ATOM 623 C ILE A 39 -6.857 5.378 -0.156 1.00 0.42 C ATOM 624 O ILE A 39 -7.353 4.700 -1.058 1.00 0.41 O ATOM 625 CB ILE A 39 -4.388 5.196 0.648 1.00 0.44 C ATOM 626 CG1 ILE A 39 -4.212 6.687 0.975 1.00 0.52 C ATOM 627 CG2 ILE A 39 -3.803 4.825 -0.719 1.00 0.42 C ATOM 628 CD1 ILE A 39 -2.743 7.092 1.124 1.00 0.59 C ATOM 0 H ILE A 39 -6.176 3.007 -0.310 1.00 0.37 H new ATOM 0 HA ILE A 39 -6.142 5.072 1.802 1.00 0.42 H new ATOM 0 HB ILE A 39 -3.808 4.642 1.386 1.00 0.44 H new ATOM 0 HG12 ILE A 39 -4.671 7.284 0.187 1.00 0.52 H new ATOM 0 HG13 ILE A 39 -4.743 6.917 1.899 1.00 0.52 H new ATOM 0 HG21 ILE A 39 -2.770 5.167 -0.778 1.00 0.42 H new ATOM 0 HG22 ILE A 39 -3.835 3.743 -0.847 1.00 0.42 H new ATOM 0 HG23 ILE A 39 -4.388 5.301 -1.506 1.00 0.42 H new ATOM 0 HD11 ILE A 39 -2.680 8.155 1.355 1.00 0.59 H new ATOM 0 HD12 ILE A 39 -2.287 6.518 1.931 1.00 0.59 H new ATOM 0 HD13 ILE A 39 -2.214 6.891 0.192 1.00 0.59 H new ATOM 640 N ASP A 40 -7.192 6.650 0.075 1.00 0.46 N ATOM 641 CA ASP A 40 -8.185 7.382 -0.692 1.00 0.49 C ATOM 642 C ASP A 40 -7.628 7.729 -2.068 1.00 0.42 C ATOM 643 O ASP A 40 -8.223 7.384 -3.086 1.00 0.47 O ATOM 644 CB ASP A 40 -8.604 8.648 0.071 1.00 0.60 C ATOM 645 CG ASP A 40 -9.049 8.331 1.489 1.00 2.23 C ATOM 646 OD1 ASP A 40 -8.149 8.033 2.306 1.00 3.27 O ATOM 647 OD2 ASP A 40 -10.263 8.310 1.770 1.00 3.55 O ATOM 0 H ASP A 40 -6.767 7.205 0.818 1.00 0.46 H new ATOM 0 HA ASP A 40 -9.068 6.759 -0.831 1.00 0.49 H new ATOM 0 HB2 ASP A 40 -7.769 9.348 0.100 1.00 0.60 H new ATOM 0 HB3 ASP A 40 -9.416 9.142 -0.463 1.00 0.60 H new ATOM 652 N VAL A 41 -6.486 8.413 -2.091 1.00 0.41 N ATOM 653 CA VAL A 41 -5.809 8.855 -3.297 1.00 0.43 C ATOM 654 C VAL A 41 -4.372 8.355 -3.246 1.00 0.41 C ATOM 655 O VAL A 41 -3.855 8.052 -2.175 1.00 0.41 O ATOM 656 CB VAL A 41 -5.892 10.387 -3.430 1.00 0.55 C ATOM 657 CG1 VAL A 41 -5.578 11.090 -2.102 1.00 0.62 C ATOM 658 CG2 VAL A 41 -4.984 10.921 -4.552 1.00 0.61 C ATOM 0 H VAL A 41 -5.994 8.681 -1.239 1.00 0.41 H new ATOM 0 HA VAL A 41 -6.292 8.443 -4.183 1.00 0.43 H new ATOM 0 HB VAL A 41 -6.923 10.618 -3.700 1.00 0.55 H new ATOM 0 HG11 VAL A 41 -5.647 12.169 -2.237 1.00 0.62 H new ATOM 0 HG12 VAL A 41 -6.294 10.772 -1.344 1.00 0.62 H new ATOM 0 HG13 VAL A 41 -4.570 10.828 -1.781 1.00 0.62 H new ATOM 0 HG21 VAL A 41 -5.075 12.006 -4.609 1.00 0.61 H new ATOM 0 HG22 VAL A 41 -3.949 10.655 -4.340 1.00 0.61 H new ATOM 0 HG23 VAL A 41 -5.284 10.481 -5.503 1.00 0.61 H new ATOM 668 N CYS A 42 -3.743 8.277 -4.419 1.00 0.47 N ATOM 669 CA CYS A 42 -2.347 7.917 -4.601 1.00 0.53 C ATOM 670 C CYS A 42 -1.450 8.645 -3.592 1.00 0.55 C ATOM 671 O CYS A 42 -1.346 9.871 -3.656 1.00 0.56 O ATOM 672 CB CYS A 42 -1.927 8.309 -6.026 1.00 0.60 C ATOM 673 SG CYS A 42 -0.590 7.378 -6.836 1.00 0.78 S ATOM 0 H CYS A 42 -4.217 8.472 -5.301 1.00 0.47 H new ATOM 0 HA CYS A 42 -2.234 6.844 -4.443 1.00 0.53 H new ATOM 0 HB2 CYS A 42 -2.810 8.238 -6.661 1.00 0.60 H new ATOM 0 HB3 CYS A 42 -1.633 9.358 -6.006 1.00 0.60 H new ATOM 678 N PRO A 43 -0.778 7.937 -2.675 1.00 0.60 N ATOM 679 CA PRO A 43 0.365 8.500 -1.992 1.00 0.73 C ATOM 680 C PRO A 43 1.497 8.660 -3.011 1.00 0.88 C ATOM 681 O PRO A 43 1.492 8.011 -4.056 1.00 0.99 O ATOM 682 CB PRO A 43 0.708 7.524 -0.870 1.00 0.80 C ATOM 683 CG PRO A 43 0.029 6.202 -1.240 1.00 0.71 C ATOM 684 CD PRO A 43 -0.998 6.551 -2.316 1.00 0.59 C ATOM 0 HA PRO A 43 0.180 9.485 -1.563 1.00 0.73 H new ATOM 0 HB2 PRO A 43 1.787 7.397 -0.779 1.00 0.80 H new ATOM 0 HB3 PRO A 43 0.349 7.892 0.091 1.00 0.80 H new ATOM 0 HG2 PRO A 43 0.755 5.480 -1.612 1.00 0.71 H new ATOM 0 HG3 PRO A 43 -0.452 5.752 -0.371 1.00 0.71 H new ATOM 0 HD2 PRO A 43 -0.881 5.904 -3.185 1.00 0.59 H new ATOM 0 HD3 PRO A 43 -2.012 6.405 -1.944 1.00 0.59 H new ATOM 692 N LYS A 44 2.452 9.547 -2.731 1.00 1.02 N ATOM 693 CA LYS A 44 3.454 9.970 -3.697 1.00 1.13 C ATOM 694 C LYS A 44 4.848 9.717 -3.125 1.00 0.95 C ATOM 695 O LYS A 44 5.097 10.002 -1.955 1.00 0.87 O ATOM 696 CB LYS A 44 3.206 11.440 -4.049 1.00 1.38 C ATOM 697 CG LYS A 44 4.071 11.897 -5.230 1.00 1.98 C ATOM 698 CD LYS A 44 3.804 13.360 -5.604 1.00 2.76 C ATOM 699 CE LYS A 44 2.494 13.523 -6.394 1.00 2.97 C ATOM 700 NZ LYS A 44 2.279 14.921 -6.822 1.00 3.78 N ATOM 0 H LYS A 44 2.549 9.993 -1.819 1.00 1.02 H new ATOM 0 HA LYS A 44 3.384 9.395 -4.620 1.00 1.13 H new ATOM 0 HB2 LYS A 44 2.153 11.583 -4.293 1.00 1.38 H new ATOM 0 HB3 LYS A 44 3.419 12.063 -3.180 1.00 1.38 H new ATOM 0 HG2 LYS A 44 5.124 11.774 -4.977 1.00 1.98 H new ATOM 0 HG3 LYS A 44 3.873 11.260 -6.092 1.00 1.98 H new ATOM 0 HD2 LYS A 44 3.758 13.963 -4.697 1.00 2.76 H new ATOM 0 HD3 LYS A 44 4.635 13.740 -6.198 1.00 2.76 H new ATOM 0 HE2 LYS A 44 2.515 12.874 -7.270 1.00 2.97 H new ATOM 0 HE3 LYS A 44 1.656 13.199 -5.777 1.00 2.97 H new ATOM 0 HZ1 LYS A 44 1.386 14.989 -7.351 1.00 3.78 H new ATOM 0 HZ2 LYS A 44 2.233 15.537 -5.985 1.00 3.78 H new ATOM 0 HZ3 LYS A 44 3.066 15.222 -7.431 1.00 3.78 H new ATOM 714 N SER A 45 5.746 9.166 -3.947 1.00 0.99 N ATOM 715 CA SER A 45 7.124 8.897 -3.548 1.00 0.87 C ATOM 716 C SER A 45 7.861 10.202 -3.237 1.00 0.80 C ATOM 717 O SER A 45 7.424 11.276 -3.650 1.00 0.87 O ATOM 718 CB SER A 45 7.853 8.136 -4.661 1.00 1.02 C ATOM 719 OG SER A 45 7.289 6.852 -4.855 1.00 1.52 O ATOM 0 H SER A 45 5.535 8.895 -4.907 1.00 0.99 H new ATOM 0 HA SER A 45 7.109 8.285 -2.646 1.00 0.87 H new ATOM 0 HB2 SER A 45 7.799 8.704 -5.590 1.00 1.02 H new ATOM 0 HB3 SER A 45 8.909 8.038 -4.408 1.00 1.02 H new ATOM 0 HG SER A 45 7.771 6.388 -5.571 1.00 1.52 H new ATOM 725 N SER A 46 8.997 10.101 -2.544 1.00 0.91 N ATOM 726 CA SER A 46 9.844 11.239 -2.235 1.00 0.94 C ATOM 727 C SER A 46 11.304 10.821 -2.366 1.00 0.96 C ATOM 728 O SER A 46 11.620 9.829 -3.023 1.00 1.07 O ATOM 729 CB SER A 46 9.515 11.752 -0.828 1.00 0.99 C ATOM 730 OG SER A 46 10.067 10.898 0.160 1.00 1.03 O ATOM 0 H SER A 46 9.352 9.216 -2.181 1.00 0.91 H new ATOM 0 HA SER A 46 9.663 12.056 -2.934 1.00 0.94 H new ATOM 0 HB2 SER A 46 9.907 12.761 -0.703 1.00 0.99 H new ATOM 0 HB3 SER A 46 8.434 11.812 -0.701 1.00 0.99 H new ATOM 0 HG SER A 46 9.848 11.243 1.051 1.00 1.03 H new ATOM 736 N LEU A 47 12.203 11.595 -1.753 1.00 0.97 N ATOM 737 CA LEU A 47 13.624 11.348 -1.888 1.00 1.04 C ATOM 738 C LEU A 47 13.924 10.157 -1.005 1.00 0.89 C ATOM 739 O LEU A 47 14.676 9.262 -1.374 1.00 0.99 O ATOM 740 CB LEU A 47 14.389 12.622 -1.508 1.00 1.23 C ATOM 741 CG LEU A 47 15.851 12.439 -1.069 1.00 1.31 C ATOM 742 CD1 LEU A 47 16.066 11.779 0.286 1.00 1.18 C ATOM 743 CD2 LEU A 47 16.652 11.743 -2.192 1.00 1.46 C ATOM 0 H LEU A 47 11.965 12.392 -1.163 1.00 0.97 H new ATOM 0 HA LEU A 47 13.936 11.113 -2.905 1.00 1.04 H new ATOM 0 HB2 LEU A 47 14.372 13.298 -2.363 1.00 1.23 H new ATOM 0 HB3 LEU A 47 13.849 13.116 -0.700 1.00 1.23 H new ATOM 0 HG LEU A 47 16.235 13.446 -0.908 1.00 1.31 H new ATOM 0 HD11 LEU A 47 17.134 11.703 0.488 1.00 1.18 H new ATOM 0 HD12 LEU A 47 15.591 12.379 1.062 1.00 1.18 H new ATOM 0 HD13 LEU A 47 15.627 10.782 0.279 1.00 1.18 H new ATOM 0 HD21 LEU A 47 17.687 11.616 -1.875 1.00 1.46 H new ATOM 0 HD22 LEU A 47 16.214 10.767 -2.400 1.00 1.46 H new ATOM 0 HD23 LEU A 47 16.621 12.354 -3.094 1.00 1.46 H new ATOM 755 N LEU A 48 13.333 10.189 0.186 1.00 0.81 N ATOM 756 CA LEU A 48 13.608 9.252 1.247 1.00 0.84 C ATOM 757 C LEU A 48 12.583 8.117 1.240 1.00 0.73 C ATOM 758 O LEU A 48 12.926 6.995 1.612 1.00 0.80 O ATOM 759 CB LEU A 48 13.690 10.001 2.585 1.00 1.05 C ATOM 760 CG LEU A 48 12.463 10.877 2.905 1.00 1.45 C ATOM 761 CD1 LEU A 48 12.041 10.639 4.357 1.00 1.79 C ATOM 762 CD2 LEU A 48 12.737 12.371 2.683 1.00 2.20 C ATOM 0 H LEU A 48 12.634 10.888 0.436 1.00 0.81 H new ATOM 0 HA LEU A 48 14.577 8.778 1.090 1.00 0.84 H new ATOM 0 HB2 LEU A 48 13.820 9.274 3.386 1.00 1.05 H new ATOM 0 HB3 LEU A 48 14.579 10.632 2.580 1.00 1.05 H new ATOM 0 HG LEU A 48 11.663 10.591 2.222 1.00 1.45 H new ATOM 0 HD11 LEU A 48 11.173 11.256 4.589 1.00 1.79 H new ATOM 0 HD12 LEU A 48 11.786 9.588 4.494 1.00 1.79 H new ATOM 0 HD13 LEU A 48 12.863 10.903 5.023 1.00 1.79 H new ATOM 0 HD21 LEU A 48 11.842 12.945 2.922 1.00 2.20 H new ATOM 0 HD22 LEU A 48 13.556 12.690 3.328 1.00 2.20 H new ATOM 0 HD23 LEU A 48 13.009 12.540 1.641 1.00 2.20 H new ATOM 774 N ILE A 49 11.346 8.382 0.799 1.00 0.70 N ATOM 775 CA ILE A 49 10.265 7.403 0.783 1.00 0.69 C ATOM 776 C ILE A 49 10.016 6.903 -0.633 1.00 0.82 C ATOM 777 O ILE A 49 10.140 7.676 -1.584 1.00 1.36 O ATOM 778 CB ILE A 49 8.995 8.024 1.377 1.00 1.15 C ATOM 779 CG1 ILE A 49 9.205 8.485 2.828 1.00 1.50 C ATOM 780 CG2 ILE A 49 7.810 7.058 1.281 1.00 1.20 C ATOM 781 CD1 ILE A 49 9.771 7.385 3.732 1.00 1.82 C ATOM 0 H ILE A 49 11.070 9.296 0.440 1.00 0.70 H new ATOM 0 HA ILE A 49 10.552 6.546 1.392 1.00 0.69 H new ATOM 0 HB ILE A 49 8.765 8.908 0.783 1.00 1.15 H new ATOM 0 HG12 ILE A 49 9.882 9.339 2.837 1.00 1.50 H new ATOM 0 HG13 ILE A 49 8.254 8.828 3.235 1.00 1.50 H new ATOM 0 HG21 ILE A 49 6.924 7.526 1.710 1.00 1.20 H new ATOM 0 HG22 ILE A 49 7.622 6.815 0.235 1.00 1.20 H new ATOM 0 HG23 ILE A 49 8.040 6.145 1.830 1.00 1.20 H new ATOM 0 HD11 ILE A 49 9.896 7.773 4.743 1.00 1.82 H new ATOM 0 HD12 ILE A 49 9.083 6.540 3.751 1.00 1.82 H new ATOM 0 HD13 ILE A 49 10.737 7.058 3.347 1.00 1.82 H new ATOM 793 N LYS A 50 9.622 5.629 -0.770 1.00 0.57 N ATOM 794 CA LYS A 50 9.247 5.082 -2.058 1.00 0.77 C ATOM 795 C LYS A 50 7.845 4.511 -1.914 1.00 0.71 C ATOM 796 O LYS A 50 7.621 3.574 -1.150 1.00 0.82 O ATOM 797 CB LYS A 50 10.285 4.052 -2.522 1.00 0.93 C ATOM 798 CG LYS A 50 9.724 3.050 -3.545 1.00 1.17 C ATOM 799 CD LYS A 50 9.293 3.768 -4.854 1.00 1.62 C ATOM 800 CE LYS A 50 10.470 4.076 -5.799 1.00 2.40 C ATOM 801 NZ LYS A 50 10.030 4.764 -7.036 1.00 3.49 N ATOM 0 H LYS A 50 9.559 4.967 0.003 1.00 0.57 H new ATOM 0 HA LYS A 50 9.232 5.846 -2.835 1.00 0.77 H new ATOM 0 HB2 LYS A 50 11.135 4.574 -2.962 1.00 0.93 H new ATOM 0 HB3 LYS A 50 10.660 3.507 -1.656 1.00 0.93 H new ATOM 0 HG2 LYS A 50 10.478 2.296 -3.772 1.00 1.17 H new ATOM 0 HG3 LYS A 50 8.870 2.527 -3.115 1.00 1.17 H new ATOM 0 HD2 LYS A 50 8.568 3.146 -5.379 1.00 1.62 H new ATOM 0 HD3 LYS A 50 8.788 4.700 -4.599 1.00 1.62 H new ATOM 0 HE2 LYS A 50 11.198 4.698 -5.279 1.00 2.40 H new ATOM 0 HE3 LYS A 50 10.975 3.147 -6.062 1.00 2.40 H new ATOM 0 HZ1 LYS A 50 10.855 4.951 -7.641 1.00 3.49 H new ATOM 0 HZ2 LYS A 50 9.355 4.161 -7.548 1.00 3.49 H new ATOM 0 HZ3 LYS A 50 9.571 5.664 -6.788 1.00 3.49 H new ATOM 815 N TYR A 51 6.912 5.067 -2.678 1.00 0.74 N ATOM 816 CA TYR A 51 5.537 4.629 -2.716 1.00 0.61 C ATOM 817 C TYR A 51 5.241 3.952 -4.045 1.00 0.60 C ATOM 818 O TYR A 51 5.962 4.137 -5.027 1.00 0.83 O ATOM 819 CB TYR A 51 4.632 5.849 -2.531 1.00 0.73 C ATOM 820 CG TYR A 51 4.239 6.077 -1.093 1.00 0.68 C ATOM 821 CD1 TYR A 51 3.306 5.213 -0.497 1.00 2.06 C ATOM 822 CD2 TYR A 51 4.764 7.158 -0.364 1.00 1.74 C ATOM 823 CE1 TYR A 51 2.833 5.489 0.795 1.00 2.29 C ATOM 824 CE2 TYR A 51 4.321 7.403 0.946 1.00 1.64 C ATOM 825 CZ TYR A 51 3.340 6.577 1.518 1.00 1.07 C ATOM 826 OH TYR A 51 2.847 6.840 2.758 1.00 1.39 O ATOM 0 H TYR A 51 7.103 5.853 -3.300 1.00 0.74 H new ATOM 0 HA TYR A 51 5.354 3.909 -1.918 1.00 0.61 H new ATOM 0 HB2 TYR A 51 5.144 6.735 -2.907 1.00 0.73 H new ATOM 0 HB3 TYR A 51 3.732 5.722 -3.132 1.00 0.73 H new ATOM 0 HD1 TYR A 51 2.955 4.342 -1.030 1.00 2.06 H new ATOM 0 HD2 TYR A 51 5.508 7.800 -0.811 1.00 1.74 H new ATOM 0 HE1 TYR A 51 2.074 4.859 1.235 1.00 2.29 H new ATOM 0 HE2 TYR A 51 4.734 8.225 1.512 1.00 1.64 H new ATOM 0 HH TYR A 51 3.389 6.378 3.431 1.00 1.39 H new ATOM 836 N MET A 52 4.134 3.214 -4.070 1.00 0.48 N ATOM 837 CA MET A 52 3.427 2.857 -5.282 1.00 0.53 C ATOM 838 C MET A 52 1.940 2.822 -4.958 1.00 0.51 C ATOM 839 O MET A 52 1.575 2.636 -3.794 1.00 0.83 O ATOM 840 CB MET A 52 3.899 1.503 -5.814 1.00 0.74 C ATOM 841 CG MET A 52 3.885 0.422 -4.726 1.00 2.37 C ATOM 842 SD MET A 52 4.148 -1.249 -5.354 1.00 3.43 S ATOM 843 CE MET A 52 2.463 -1.641 -5.881 1.00 4.66 C ATOM 0 H MET A 52 3.699 2.843 -3.225 1.00 0.48 H new ATOM 0 HA MET A 52 3.627 3.592 -6.062 1.00 0.53 H new ATOM 0 HB2 MET A 52 3.258 1.195 -6.640 1.00 0.74 H new ATOM 0 HB3 MET A 52 4.908 1.602 -6.214 1.00 0.74 H new ATOM 0 HG2 MET A 52 4.657 0.649 -3.991 1.00 2.37 H new ATOM 0 HG3 MET A 52 2.929 0.457 -4.204 1.00 2.37 H new ATOM 0 HE1 MET A 52 2.437 -2.647 -6.299 1.00 4.66 H new ATOM 0 HE2 MET A 52 1.792 -1.587 -5.024 1.00 4.66 H new ATOM 0 HE3 MET A 52 2.143 -0.925 -6.638 1.00 4.66 H new ATOM 853 N CYS A 53 1.114 2.985 -5.992 1.00 0.48 N ATOM 854 CA CYS A 53 -0.337 2.938 -5.935 1.00 0.45 C ATOM 855 C CYS A 53 -0.786 1.958 -7.009 1.00 0.49 C ATOM 856 O CYS A 53 -0.083 1.756 -8.000 1.00 0.52 O ATOM 857 CB CYS A 53 -0.947 4.311 -6.274 1.00 0.48 C ATOM 858 SG CYS A 53 -0.044 5.750 -5.652 1.00 0.60 S ATOM 0 H CYS A 53 1.461 3.162 -6.935 1.00 0.48 H new ATOM 0 HA CYS A 53 -0.656 2.648 -4.934 1.00 0.45 H new ATOM 0 HB2 CYS A 53 -1.024 4.395 -7.358 1.00 0.48 H new ATOM 0 HB3 CYS A 53 -1.962 4.344 -5.878 1.00 0.48 H new ATOM 863 N CYS A 54 -1.972 1.401 -6.843 1.00 0.52 N ATOM 864 CA CYS A 54 -2.648 0.524 -7.786 1.00 0.51 C ATOM 865 C CYS A 54 -4.156 0.677 -7.524 1.00 0.49 C ATOM 866 O CYS A 54 -4.534 1.124 -6.436 1.00 0.44 O ATOM 867 CB CYS A 54 -2.083 -0.939 -7.730 1.00 0.58 C ATOM 868 SG CYS A 54 -2.124 -1.933 -6.201 1.00 0.68 S ATOM 0 H CYS A 54 -2.522 1.557 -5.998 1.00 0.52 H new ATOM 0 HA CYS A 54 -2.459 0.803 -8.823 1.00 0.51 H new ATOM 0 HB2 CYS A 54 -2.615 -1.511 -8.491 1.00 0.58 H new ATOM 0 HB3 CYS A 54 -1.040 -0.885 -8.042 1.00 0.58 H new ATOM 873 N ASN A 55 -4.979 0.000 -8.335 1.00 0.52 N ATOM 874 CA ASN A 55 -6.402 -0.227 -8.034 1.00 0.53 C ATOM 875 C ASN A 55 -6.981 -1.527 -8.641 1.00 0.61 C ATOM 876 O ASN A 55 -7.664 -1.570 -9.664 1.00 0.67 O ATOM 877 CB ASN A 55 -7.161 0.986 -8.518 1.00 0.58 C ATOM 878 CG ASN A 55 -6.729 1.315 -9.942 1.00 0.64 C ATOM 879 OD1 ASN A 55 -5.792 2.078 -10.151 1.00 1.70 O ATOM 880 ND2 ASN A 55 -7.346 0.683 -10.928 1.00 1.49 N ATOM 0 H ASN A 55 -4.678 -0.407 -9.220 1.00 0.52 H new ATOM 0 HA ASN A 55 -6.508 -0.364 -6.958 1.00 0.53 H new ATOM 0 HB2 ASN A 55 -8.234 0.795 -8.486 1.00 0.58 H new ATOM 0 HB3 ASN A 55 -6.969 1.835 -7.862 1.00 0.58 H new ATOM 0 HD21 ASN A 55 -7.045 0.825 -11.892 1.00 1.49 H new ATOM 0 HD22 ASN A 55 -8.123 0.054 -10.724 1.00 1.49 H new ATOM 887 N THR A 56 -6.768 -2.620 -7.872 1.00 0.65 N ATOM 888 CA THR A 56 -6.949 -4.018 -8.285 1.00 0.72 C ATOM 889 C THR A 56 -6.979 -5.033 -7.118 1.00 0.75 C ATOM 890 O THR A 56 -6.286 -4.854 -6.114 1.00 0.69 O ATOM 891 CB THR A 56 -5.809 -4.377 -9.252 1.00 0.73 C ATOM 892 OG1 THR A 56 -4.627 -3.685 -8.884 1.00 0.75 O ATOM 893 CG2 THR A 56 -6.151 -3.962 -10.682 1.00 0.79 C ATOM 0 H THR A 56 -6.452 -2.540 -6.906 1.00 0.65 H new ATOM 0 HA THR A 56 -7.929 -4.090 -8.756 1.00 0.72 H new ATOM 0 HB THR A 56 -5.666 -5.456 -9.200 1.00 0.73 H new ATOM 0 HG1 THR A 56 -3.904 -3.920 -9.503 1.00 0.75 H new ATOM 0 HG21 THR A 56 -5.327 -4.228 -11.345 1.00 0.79 H new ATOM 0 HG22 THR A 56 -7.056 -4.477 -11.004 1.00 0.79 H new ATOM 0 HG23 THR A 56 -6.314 -2.885 -10.719 1.00 0.79 H new ATOM 901 N ASN A 57 -7.778 -6.107 -7.266 1.00 0.89 N ATOM 902 CA ASN A 57 -8.039 -7.122 -6.244 1.00 0.99 C ATOM 903 C ASN A 57 -6.750 -7.740 -5.725 1.00 0.99 C ATOM 904 O ASN A 57 -6.111 -8.504 -6.440 1.00 0.99 O ATOM 905 CB ASN A 57 -8.919 -8.258 -6.797 1.00 1.10 C ATOM 906 CG ASN A 57 -10.310 -7.766 -7.164 1.00 2.57 C ATOM 907 OD1 ASN A 57 -10.482 -7.111 -8.184 1.00 4.11 O ATOM 908 ND2 ASN A 57 -11.307 -8.049 -6.328 1.00 2.93 N ATOM 0 H ASN A 57 -8.276 -6.293 -8.137 1.00 0.89 H new ATOM 0 HA ASN A 57 -8.555 -6.610 -5.431 1.00 0.99 H new ATOM 0 HB2 ASN A 57 -8.443 -8.692 -7.676 1.00 1.10 H new ATOM 0 HB3 ASN A 57 -8.998 -9.051 -6.054 1.00 1.10 H new ATOM 0 HD21 ASN A 57 -12.250 -7.717 -6.529 1.00 2.93 H new ATOM 0 HD22 ASN A 57 -11.127 -8.598 -5.487 1.00 2.93 H new ATOM 915 N LYS A 58 -6.410 -7.460 -4.464 1.00 1.05 N ATOM 916 CA LYS A 58 -5.309 -8.116 -3.779 1.00 1.17 C ATOM 917 C LYS A 58 -4.004 -7.886 -4.543 1.00 1.06 C ATOM 918 O LYS A 58 -3.146 -8.764 -4.585 1.00 1.17 O ATOM 919 CB LYS A 58 -5.628 -9.609 -3.585 1.00 1.40 C ATOM 920 CG LYS A 58 -6.947 -9.792 -2.821 1.00 1.76 C ATOM 921 CD LYS A 58 -7.256 -11.281 -2.607 1.00 2.27 C ATOM 922 CE LYS A 58 -6.863 -11.745 -1.201 1.00 2.06 C ATOM 923 NZ LYS A 58 -5.406 -11.693 -0.961 1.00 2.21 N ATOM 0 H LYS A 58 -6.896 -6.769 -3.893 1.00 1.05 H new ATOM 0 HA LYS A 58 -5.178 -7.684 -2.787 1.00 1.17 H new ATOM 0 HB2 LYS A 58 -5.694 -10.100 -4.556 1.00 1.40 H new ATOM 0 HB3 LYS A 58 -4.817 -10.090 -3.039 1.00 1.40 H new ATOM 0 HG2 LYS A 58 -6.886 -9.287 -1.857 1.00 1.76 H new ATOM 0 HG3 LYS A 58 -7.761 -9.324 -3.375 1.00 1.76 H new ATOM 0 HD2 LYS A 58 -8.320 -11.458 -2.765 1.00 2.27 H new ATOM 0 HD3 LYS A 58 -6.721 -11.874 -3.349 1.00 2.27 H new ATOM 0 HE2 LYS A 58 -7.369 -11.122 -0.464 1.00 2.06 H new ATOM 0 HE3 LYS A 58 -7.214 -12.766 -1.050 1.00 2.06 H new ATOM 0 HZ1 LYS A 58 -5.178 -12.217 -0.092 1.00 2.21 H new ATOM 0 HZ2 LYS A 58 -4.906 -12.123 -1.765 1.00 2.21 H new ATOM 0 HZ3 LYS A 58 -5.106 -10.703 -0.857 1.00 2.21 H new ATOM 937 N CYS A 59 -3.858 -6.689 -5.121 1.00 0.95 N ATOM 938 CA CYS A 59 -2.657 -6.302 -5.852 1.00 0.99 C ATOM 939 C CYS A 59 -1.454 -6.220 -4.922 1.00 1.08 C ATOM 940 O CYS A 59 -0.348 -6.568 -5.324 1.00 1.48 O ATOM 941 CB CYS A 59 -2.875 -4.945 -6.542 1.00 0.92 C ATOM 942 SG CYS A 59 -1.417 -3.861 -6.665 1.00 1.52 S ATOM 0 H CYS A 59 -4.574 -5.963 -5.092 1.00 0.95 H new ATOM 0 HA CYS A 59 -2.458 -7.064 -6.605 1.00 0.99 H new ATOM 0 HB2 CYS A 59 -3.251 -5.129 -7.549 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -3.656 -4.409 -6.003 1.00 0.92 H new ATOM 947 N ASN A 60 -1.678 -5.689 -3.717 1.00 0.95 N ATOM 948 CA ASN A 60 -0.603 -5.143 -2.909 1.00 1.01 C ATOM 949 C ASN A 60 0.426 -6.221 -2.589 1.00 1.68 C ATOM 950 O ASN A 60 1.607 -5.972 -2.801 1.00 2.66 O ATOM 951 CB ASN A 60 -1.183 -4.508 -1.639 1.00 1.43 C ATOM 952 CG ASN A 60 -0.258 -3.499 -0.979 1.00 1.09 C ATOM 953 OD1 ASN A 60 0.716 -3.032 -1.560 1.00 2.39 O ATOM 954 ND2 ASN A 60 -0.591 -3.099 0.243 1.00 1.00 N ATOM 0 H ASN A 60 -2.600 -5.629 -3.285 1.00 0.95 H new ATOM 0 HA ASN A 60 -0.086 -4.364 -3.469 1.00 1.01 H new ATOM 0 HB2 ASN A 60 -2.124 -4.016 -1.887 1.00 1.43 H new ATOM 0 HB3 ASN A 60 -1.415 -5.297 -0.923 1.00 1.43 H new ATOM 0 HD21 ASN A 60 -0.032 -2.390 0.717 1.00 1.00 H new ATOM 0 HD22 ASN A 60 -1.405 -3.501 0.707 1.00 1.00 H new TER 961 ASN A 60