USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 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 3 HIS : no HD1:sc=-0.00373 X(o=-0.0067,f=-0.038) USER MOD Set 1.2: A 32 TYR OH : rot 120:sc=-0.00293 USER MOD Set 2.1: A 7 HIS : no HD1:sc= 0.518 K(o=1,f=0.035) USER MOD Set 2.2: A 36 SER OG : rot 180:sc=-0.00578 USER MOD Set 2.3: A 37 HIS : no HD1:sc=-0.00719 K(o=1,f=1.8) USER MOD Set 2.4: A 41 TYR OH : rot -102:sc= 0.541 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= 1.08 (180deg=-0.191!) USER MOD Single : A 8 SER OG : rot 43:sc= 0.32 USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= -0.0454 (180deg=-0.348) USER MOD Single : A 10 SER OG : rot 40:sc= 0.12 USER MOD Single : A 12 ASN : amide:sc= -0.872 K(o=-0.87,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc=-0.00496 (180deg=-0.104) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc=-0.00776 (180deg=-0.128) USER MOD Single : A 21 ASN : amide:sc= -1.6! C(o=-1.6!,f=-3.9!) USER MOD Single : A 22 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0.028) USER MOD Single : A 25 MET CE :methyl 159:sc= -0.168 (180deg=-0.653) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -0.0677 (180deg=-0.313) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0619 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -117:sc= 0.0431 USER MOD Single : A 45 HIS : no HD1:sc= -0.0552 X(o=-0.055,f=-0.0022) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -10.236 -8.839 4.618 1.00 0.00 N ATOM 12 CA LYS A 2 -9.592 -9.519 3.530 1.00 0.00 C ATOM 13 C LYS A 2 -8.410 -8.715 3.066 1.00 0.00 C ATOM 14 O LYS A 2 -8.568 -7.721 2.359 1.00 0.00 O ATOM 15 CB LYS A 2 -10.575 -9.767 2.382 1.00 0.00 C ATOM 16 CG LYS A 2 -11.663 -10.772 2.713 1.00 0.00 C ATOM 17 CD LYS A 2 -11.079 -12.166 2.848 1.00 0.00 C ATOM 18 CE LYS A 2 -12.121 -13.186 3.247 1.00 0.00 C ATOM 19 NZ LYS A 2 -11.559 -14.549 3.248 1.00 0.00 N ATOM 0 HA LYS A 2 -9.243 -10.492 3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.040 -8.821 2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.021 -10.119 1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.158 -10.488 3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.423 -10.764 1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.627 -12.462 1.901 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.282 -12.154 3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.506 -12.948 4.238 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.964 -13.138 2.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.296 -15.228 3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.214 -14.783 2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.770 -14.599 3.924 1.00 0.00 H new ATOM 33 N HIS A 3 -7.235 -9.114 3.512 1.00 0.00 N ATOM 34 CA HIS A 3 -6.004 -8.439 3.154 1.00 0.00 C ATOM 35 C HIS A 3 -5.625 -8.764 1.729 1.00 0.00 C ATOM 36 O HIS A 3 -4.807 -9.655 1.471 1.00 0.00 O ATOM 37 CB HIS A 3 -4.842 -8.804 4.104 1.00 0.00 C ATOM 38 CG HIS A 3 -4.975 -8.303 5.520 1.00 0.00 C ATOM 39 ND1 HIS A 3 -5.957 -8.705 6.405 1.00 0.00 N ATOM 40 CD2 HIS A 3 -4.222 -7.400 6.195 1.00 0.00 C ATOM 41 CE1 HIS A 3 -5.776 -8.055 7.555 1.00 0.00 C ATOM 42 NE2 HIS A 3 -4.737 -7.243 7.482 1.00 0.00 N ATOM 0 H HIS A 3 -7.107 -9.914 4.132 1.00 0.00 H new ATOM 0 HA HIS A 3 -6.183 -7.368 3.249 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.745 -9.889 4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.916 -8.411 3.684 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.360 -6.884 5.799 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.397 -8.176 8.430 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -4.384 -6.628 8.215 1.00 0.00 H new ATOM 50 N CYS A 4 -6.272 -8.111 0.816 1.00 0.00 N ATOM 51 CA CYS A 4 -6.011 -8.279 -0.580 1.00 0.00 C ATOM 52 C CYS A 4 -4.953 -7.290 -0.946 1.00 0.00 C ATOM 53 O CYS A 4 -5.231 -6.136 -1.265 1.00 0.00 O ATOM 54 CB CYS A 4 -7.286 -8.054 -1.374 1.00 0.00 C ATOM 55 SG CYS A 4 -7.158 -8.230 -3.180 1.00 0.00 S ATOM 0 H CYS A 4 -7.008 -7.435 1.022 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.669 -9.289 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.040 -8.755 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.653 -7.051 -1.154 1.00 0.00 H new ATOM 60 N GLY A 5 -3.752 -7.715 -0.817 1.00 0.00 N ATOM 61 CA GLY A 5 -2.653 -6.843 -0.987 1.00 0.00 C ATOM 62 C GLY A 5 -2.023 -6.960 -2.316 1.00 0.00 C ATOM 63 O GLY A 5 -1.747 -8.066 -2.792 1.00 0.00 O ATOM 0 H GLY A 5 -3.503 -8.678 -0.590 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.985 -5.816 -0.838 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.909 -7.052 -0.219 1.00 0.00 H new ATOM 67 N LYS A 6 -1.825 -5.842 -2.935 1.00 0.00 N ATOM 68 CA LYS A 6 -1.100 -5.797 -4.150 1.00 0.00 C ATOM 69 C LYS A 6 0.355 -5.747 -3.816 1.00 0.00 C ATOM 70 O LYS A 6 0.771 -4.982 -2.928 1.00 0.00 O ATOM 71 CB LYS A 6 -1.466 -4.594 -5.007 1.00 0.00 C ATOM 72 CG LYS A 6 -2.827 -4.649 -5.649 1.00 0.00 C ATOM 73 CD LYS A 6 -2.948 -3.534 -6.670 1.00 0.00 C ATOM 74 CE LYS A 6 -4.266 -3.569 -7.402 1.00 0.00 C ATOM 75 NZ LYS A 6 -4.306 -2.557 -8.469 1.00 0.00 N ATOM 0 H LYS A 6 -2.164 -4.937 -2.608 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.348 -6.685 -4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.411 -3.698 -4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.717 -4.487 -5.791 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.975 -5.616 -6.131 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.603 -4.548 -4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.839 -2.572 -6.169 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.133 -3.613 -7.390 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.422 -4.559 -7.830 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.081 -3.394 -6.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.290 -2.263 -8.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.741 -1.731 -8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.916 -2.960 -9.345 1.00 0.00 H new ATOM 89 N HIS A 7 1.116 -6.547 -4.499 1.00 0.00 N ATOM 90 CA HIS A 7 2.528 -6.607 -4.301 1.00 0.00 C ATOM 91 C HIS A 7 3.118 -5.321 -4.870 1.00 0.00 C ATOM 92 O HIS A 7 2.493 -4.692 -5.751 1.00 0.00 O ATOM 93 CB HIS A 7 3.095 -7.843 -5.032 1.00 0.00 C ATOM 94 CG HIS A 7 4.515 -8.173 -4.693 1.00 0.00 C ATOM 95 ND1 HIS A 7 5.619 -7.628 -5.318 1.00 0.00 N ATOM 96 CD2 HIS A 7 4.996 -9.006 -3.755 1.00 0.00 C ATOM 97 CE1 HIS A 7 6.709 -8.135 -4.742 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.384 -8.981 -3.784 1.00 0.00 N ATOM 0 H HIS A 7 0.768 -7.183 -5.217 1.00 0.00 H new ATOM 0 HA HIS A 7 2.780 -6.698 -3.244 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.470 -8.705 -4.798 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.021 -7.678 -6.107 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.396 -9.602 -3.083 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.722 -7.886 -5.022 1.00 0.00 H new ATOM 0 HE2 HIS A 7 7.021 -9.508 -3.187 1.00 0.00 H new ATOM 106 N SER A 8 4.261 -4.917 -4.369 1.00 0.00 N ATOM 107 CA SER A 8 4.922 -3.719 -4.823 1.00 0.00 C ATOM 108 C SER A 8 5.276 -3.829 -6.311 1.00 0.00 C ATOM 109 O SER A 8 6.250 -4.490 -6.682 1.00 0.00 O ATOM 110 CB SER A 8 6.167 -3.481 -3.968 1.00 0.00 C ATOM 111 OG SER A 8 6.979 -4.654 -3.930 1.00 0.00 O ATOM 0 H SER A 8 4.760 -5.413 -3.631 1.00 0.00 H new ATOM 0 HA SER A 8 4.252 -2.866 -4.713 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.740 -2.648 -4.374 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.873 -3.202 -2.956 1.00 0.00 H new ATOM 0 HG SER A 8 7.027 -5.048 -4.826 1.00 0.00 H new ATOM 117 N LYS A 9 4.428 -3.255 -7.150 1.00 0.00 N ATOM 118 CA LYS A 9 4.635 -3.259 -8.576 1.00 0.00 C ATOM 119 C LYS A 9 5.661 -2.206 -8.872 1.00 0.00 C ATOM 120 O LYS A 9 6.546 -2.376 -9.713 1.00 0.00 O ATOM 121 CB LYS A 9 3.325 -2.944 -9.307 1.00 0.00 C ATOM 122 CG LYS A 9 3.418 -3.093 -10.809 1.00 0.00 C ATOM 123 CD LYS A 9 2.138 -2.670 -11.503 1.00 0.00 C ATOM 124 CE LYS A 9 2.238 -2.893 -13.002 1.00 0.00 C ATOM 125 NZ LYS A 9 3.406 -2.197 -13.591 1.00 0.00 N ATOM 0 H LYS A 9 3.578 -2.775 -6.854 1.00 0.00 H new ATOM 0 HA LYS A 9 4.973 -4.238 -8.915 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.542 -3.604 -8.933 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.023 -1.924 -9.070 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.248 -2.493 -11.182 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.639 -4.131 -11.057 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.297 -3.236 -11.102 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.940 -1.618 -11.300 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.312 -3.961 -13.205 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.326 -2.540 -13.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.310 -2.173 -14.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.452 -1.225 -13.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.277 -2.704 -13.336 1.00 0.00 H new ATOM 139 N SER A 10 5.529 -1.129 -8.163 1.00 0.00 N ATOM 140 CA SER A 10 6.449 -0.072 -8.196 1.00 0.00 C ATOM 141 C SER A 10 7.507 -0.351 -7.148 1.00 0.00 C ATOM 142 O SER A 10 7.194 -0.508 -5.965 1.00 0.00 O ATOM 143 CB SER A 10 5.700 1.235 -7.928 1.00 0.00 C ATOM 144 OG SER A 10 4.776 1.092 -6.842 1.00 0.00 O ATOM 0 H SER A 10 4.746 -0.971 -7.529 1.00 0.00 H new ATOM 0 HA SER A 10 6.937 0.020 -9.166 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.414 2.026 -7.699 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.164 1.540 -8.827 1.00 0.00 H new ATOM 0 HG SER A 10 5.182 0.545 -6.137 1.00 0.00 H new ATOM 150 N TRP A 11 8.737 -0.466 -7.578 1.00 0.00 N ATOM 151 CA TRP A 11 9.827 -0.775 -6.671 1.00 0.00 C ATOM 152 C TRP A 11 10.325 0.466 -5.978 1.00 0.00 C ATOM 153 O TRP A 11 11.175 0.410 -5.084 1.00 0.00 O ATOM 154 CB TRP A 11 10.956 -1.482 -7.403 1.00 0.00 C ATOM 155 CG TRP A 11 10.531 -2.787 -7.986 1.00 0.00 C ATOM 156 CD1 TRP A 11 10.317 -3.068 -9.301 1.00 0.00 C ATOM 157 CD2 TRP A 11 10.228 -3.987 -7.266 1.00 0.00 C ATOM 158 NE1 TRP A 11 9.942 -4.379 -9.446 1.00 0.00 N ATOM 159 CE2 TRP A 11 9.869 -4.959 -8.208 1.00 0.00 C ATOM 160 CE3 TRP A 11 10.238 -4.332 -5.914 1.00 0.00 C ATOM 161 CZ2 TRP A 11 9.522 -6.250 -7.845 1.00 0.00 C ATOM 162 CZ3 TRP A 11 9.894 -5.618 -5.557 1.00 0.00 C ATOM 163 CH2 TRP A 11 9.540 -6.561 -6.520 1.00 0.00 C ATOM 0 H TRP A 11 9.016 -0.351 -8.552 1.00 0.00 H new ATOM 0 HA TRP A 11 9.446 -1.451 -5.906 1.00 0.00 H new ATOM 0 HB2 TRP A 11 11.329 -0.837 -8.199 1.00 0.00 H new ATOM 0 HB3 TRP A 11 11.784 -1.648 -6.713 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.427 -2.362 -10.111 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.749 -4.846 -10.332 1.00 0.00 H new ATOM 0 HE3 TRP A 11 10.510 -3.606 -5.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.247 -6.984 -8.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.899 -5.899 -4.514 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.274 -7.560 -6.208 1.00 0.00 H new ATOM 174 N ASN A 12 9.823 1.592 -6.401 1.00 0.00 N ATOM 175 CA ASN A 12 10.134 2.823 -5.750 1.00 0.00 C ATOM 176 C ASN A 12 8.961 3.206 -4.885 1.00 0.00 C ATOM 177 O ASN A 12 8.080 3.952 -5.291 1.00 0.00 O ATOM 178 CB ASN A 12 10.500 3.947 -6.741 1.00 0.00 C ATOM 179 CG ASN A 12 11.743 3.645 -7.588 1.00 0.00 C ATOM 180 OD1 ASN A 12 11.856 4.103 -8.724 1.00 0.00 O ATOM 181 ND2 ASN A 12 12.675 2.878 -7.056 1.00 0.00 N ATOM 0 H ASN A 12 9.193 1.678 -7.199 1.00 0.00 H new ATOM 0 HA ASN A 12 11.023 2.682 -5.135 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.654 4.123 -7.405 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.666 4.869 -6.185 1.00 0.00 H new ATOM 0 HD21 ASN A 12 13.515 2.652 -7.589 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.556 2.511 -6.112 1.00 0.00 H new ATOM 188 N GLY A 13 8.897 2.579 -3.751 1.00 0.00 N ATOM 189 CA GLY A 13 7.861 2.829 -2.794 1.00 0.00 C ATOM 190 C GLY A 13 8.412 2.621 -1.426 1.00 0.00 C ATOM 191 O GLY A 13 8.335 1.509 -0.884 1.00 0.00 O ATOM 0 H GLY A 13 9.570 1.870 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.487 3.847 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.018 2.160 -2.967 1.00 0.00 H new ATOM 195 N LYS A 14 9.004 3.671 -0.896 1.00 0.00 N ATOM 196 CA LYS A 14 9.718 3.657 0.370 1.00 0.00 C ATOM 197 C LYS A 14 8.844 3.100 1.504 1.00 0.00 C ATOM 198 O LYS A 14 7.612 3.310 1.537 1.00 0.00 O ATOM 199 CB LYS A 14 10.206 5.073 0.703 1.00 0.00 C ATOM 200 CG LYS A 14 11.264 5.148 1.792 1.00 0.00 C ATOM 201 CD LYS A 14 12.571 4.528 1.326 1.00 0.00 C ATOM 202 CE LYS A 14 13.639 4.577 2.402 1.00 0.00 C ATOM 203 NZ LYS A 14 14.020 5.962 2.752 1.00 0.00 N ATOM 0 H LYS A 14 9.003 4.587 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 14 10.579 2.996 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.607 5.526 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.349 5.674 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.430 6.188 2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.910 4.631 2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.397 3.492 1.035 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.926 5.053 0.439 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.277 4.066 3.294 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.521 4.035 2.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.863 5.947 3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.230 6.494 1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.236 6.420 3.258 1.00 0.00 H new ATOM 217 N CYS A 15 9.479 2.392 2.405 1.00 0.00 N ATOM 218 CA CYS A 15 8.815 1.723 3.494 1.00 0.00 C ATOM 219 C CYS A 15 8.307 2.686 4.563 1.00 0.00 C ATOM 220 O CYS A 15 9.057 3.149 5.431 1.00 0.00 O ATOM 221 CB CYS A 15 9.732 0.659 4.092 1.00 0.00 C ATOM 222 SG CYS A 15 9.043 -0.269 5.490 1.00 0.00 S ATOM 0 H CYS A 15 10.491 2.263 2.401 1.00 0.00 H new ATOM 0 HA CYS A 15 7.929 1.238 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.001 -0.047 3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.654 1.140 4.417 1.00 0.00 H new ATOM 227 N PHE A 16 7.049 2.998 4.461 1.00 0.00 N ATOM 228 CA PHE A 16 6.337 3.821 5.405 1.00 0.00 C ATOM 229 C PHE A 16 5.082 3.083 5.770 1.00 0.00 C ATOM 230 O PHE A 16 4.749 2.092 5.115 1.00 0.00 O ATOM 231 CB PHE A 16 5.940 5.170 4.785 1.00 0.00 C ATOM 232 CG PHE A 16 7.049 6.165 4.597 1.00 0.00 C ATOM 233 CD1 PHE A 16 7.326 7.082 5.585 1.00 0.00 C ATOM 234 CD2 PHE A 16 7.787 6.209 3.432 1.00 0.00 C ATOM 235 CE1 PHE A 16 8.314 8.022 5.423 1.00 0.00 C ATOM 236 CE2 PHE A 16 8.785 7.151 3.269 1.00 0.00 C ATOM 237 CZ PHE A 16 9.047 8.058 4.265 1.00 0.00 C ATOM 0 H PHE A 16 6.464 2.676 3.690 1.00 0.00 H new ATOM 0 HA PHE A 16 6.973 4.017 6.269 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.482 4.980 3.814 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.175 5.624 5.414 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.757 7.062 6.503 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.583 5.502 2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.514 8.734 6.210 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.360 7.173 2.355 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.826 8.795 4.137 1.00 0.00 H new ATOM 247 N HIS A 17 4.385 3.528 6.778 1.00 0.00 N ATOM 248 CA HIS A 17 3.117 2.917 7.095 1.00 0.00 C ATOM 249 C HIS A 17 2.004 3.891 6.775 1.00 0.00 C ATOM 250 O HIS A 17 1.221 3.658 5.869 1.00 0.00 O ATOM 251 CB HIS A 17 3.042 2.437 8.557 1.00 0.00 C ATOM 252 CG HIS A 17 1.804 1.625 8.866 1.00 0.00 C ATOM 253 ND1 HIS A 17 1.751 0.250 8.784 1.00 0.00 N ATOM 254 CD2 HIS A 17 0.557 2.023 9.241 1.00 0.00 C ATOM 255 CE1 HIS A 17 0.514 -0.141 9.092 1.00 0.00 C ATOM 256 NE2 HIS A 17 -0.258 0.899 9.380 1.00 0.00 N ATOM 0 H HIS A 17 4.663 4.298 7.387 1.00 0.00 H new ATOM 0 HA HIS A 17 3.005 2.023 6.482 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.924 1.837 8.779 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.072 3.304 9.217 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.248 3.045 9.405 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.184 -1.169 9.105 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.242 0.881 9.647 1.00 0.00 H new ATOM 264 N LYS A 18 1.981 5.012 7.476 1.00 0.00 N ATOM 265 CA LYS A 18 0.948 6.022 7.294 1.00 0.00 C ATOM 266 C LYS A 18 1.048 6.672 5.919 1.00 0.00 C ATOM 267 O LYS A 18 0.037 6.839 5.228 1.00 0.00 O ATOM 268 CB LYS A 18 1.014 7.068 8.414 1.00 0.00 C ATOM 269 CG LYS A 18 -0.026 8.169 8.320 1.00 0.00 C ATOM 270 CD LYS A 18 0.012 9.050 9.547 1.00 0.00 C ATOM 271 CE LYS A 18 -1.049 10.130 9.496 1.00 0.00 C ATOM 272 NZ LYS A 18 -1.132 10.866 10.772 1.00 0.00 N ATOM 0 H LYS A 18 2.675 5.249 8.185 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.023 5.530 7.350 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.900 6.561 9.372 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.005 7.522 8.409 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.154 8.771 7.429 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.018 7.730 8.213 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.133 8.439 10.438 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.996 9.511 9.634 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.823 10.825 8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.016 9.681 9.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.868 11.598 10.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.371 10.205 11.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.216 11.314 10.974 1.00 0.00 H new ATOM 286 N LYS A 19 2.262 7.002 5.500 1.00 0.00 N ATOM 287 CA LYS A 19 2.464 7.592 4.182 1.00 0.00 C ATOM 288 C LYS A 19 2.115 6.573 3.094 1.00 0.00 C ATOM 289 O LYS A 19 1.557 6.923 2.073 1.00 0.00 O ATOM 290 CB LYS A 19 3.900 8.115 4.012 1.00 0.00 C ATOM 291 CG LYS A 19 4.166 8.772 2.662 1.00 0.00 C ATOM 292 CD LYS A 19 5.596 9.272 2.551 1.00 0.00 C ATOM 293 CE LYS A 19 5.878 9.868 1.175 1.00 0.00 C ATOM 294 NZ LYS A 19 5.023 11.036 0.880 1.00 0.00 N ATOM 0 H LYS A 19 3.114 6.874 6.046 1.00 0.00 H new ATOM 0 HA LYS A 19 1.798 8.449 4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.109 8.836 4.803 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.595 7.286 4.144 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.968 8.056 1.864 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.477 9.605 2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.780 10.024 3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.285 8.449 2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.925 10.165 1.118 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.721 9.105 0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.363 11.506 0.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.042 10.721 0.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.061 11.704 1.676 1.00 0.00 H new ATOM 308 N CYS A 20 2.398 5.306 3.364 1.00 0.00 N ATOM 309 CA CYS A 20 2.075 4.221 2.435 1.00 0.00 C ATOM 310 C CYS A 20 0.559 4.072 2.355 1.00 0.00 C ATOM 311 O CYS A 20 -0.018 3.924 1.275 1.00 0.00 O ATOM 312 CB CYS A 20 2.725 2.910 2.906 1.00 0.00 C ATOM 313 SG CYS A 20 2.393 1.446 1.868 1.00 0.00 S ATOM 0 H CYS A 20 2.853 4.999 4.223 1.00 0.00 H new ATOM 0 HA CYS A 20 2.466 4.455 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.804 3.059 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.383 2.700 3.919 1.00 0.00 H new ATOM 318 N ASN A 21 -0.081 4.173 3.509 1.00 0.00 N ATOM 319 CA ASN A 21 -1.522 4.109 3.623 1.00 0.00 C ATOM 320 C ASN A 21 -2.171 5.189 2.787 1.00 0.00 C ATOM 321 O ASN A 21 -3.023 4.900 1.951 1.00 0.00 O ATOM 322 CB ASN A 21 -1.948 4.230 5.096 1.00 0.00 C ATOM 323 CG ASN A 21 -3.449 4.195 5.291 1.00 0.00 C ATOM 324 OD1 ASN A 21 -4.034 3.131 5.402 1.00 0.00 O ATOM 325 ND2 ASN A 21 -4.068 5.347 5.369 1.00 0.00 N ATOM 0 H ASN A 21 0.395 4.303 4.402 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.857 3.142 3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.496 3.418 5.665 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.557 5.162 5.504 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.075 5.375 5.528 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.543 6.216 5.271 1.00 0.00 H new ATOM 332 N HIS A 22 -1.724 6.420 2.968 1.00 0.00 N ATOM 333 CA HIS A 22 -2.276 7.540 2.221 1.00 0.00 C ATOM 334 C HIS A 22 -1.871 7.505 0.760 1.00 0.00 C ATOM 335 O HIS A 22 -2.596 8.007 -0.095 1.00 0.00 O ATOM 336 CB HIS A 22 -1.927 8.886 2.848 1.00 0.00 C ATOM 337 CG HIS A 22 -2.602 9.145 4.158 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.905 9.571 4.275 1.00 0.00 N ATOM 339 CD2 HIS A 22 -2.130 9.041 5.419 1.00 0.00 C ATOM 340 CE1 HIS A 22 -4.183 9.714 5.566 1.00 0.00 C ATOM 341 NE2 HIS A 22 -3.135 9.403 6.313 1.00 0.00 N ATOM 0 H HIS A 22 -0.983 6.670 3.623 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.359 7.429 2.269 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.848 8.939 2.991 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.195 9.680 2.151 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.133 8.727 5.691 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.136 10.040 5.954 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.076 9.424 7.331 1.00 0.00 H new ATOM 349 N TRP A 23 -0.722 6.915 0.471 1.00 0.00 N ATOM 350 CA TRP A 23 -0.252 6.759 -0.902 1.00 0.00 C ATOM 351 C TRP A 23 -1.259 5.904 -1.648 1.00 0.00 C ATOM 352 O TRP A 23 -1.824 6.327 -2.655 1.00 0.00 O ATOM 353 CB TRP A 23 1.126 6.067 -0.929 1.00 0.00 C ATOM 354 CG TRP A 23 1.821 6.070 -2.271 1.00 0.00 C ATOM 355 CD1 TRP A 23 1.382 5.523 -3.449 1.00 0.00 C ATOM 356 CD2 TRP A 23 3.114 6.613 -2.548 1.00 0.00 C ATOM 357 NE1 TRP A 23 2.306 5.735 -4.443 1.00 0.00 N ATOM 358 CE2 TRP A 23 3.382 6.389 -3.913 1.00 0.00 C ATOM 359 CE3 TRP A 23 4.068 7.277 -1.774 1.00 0.00 C ATOM 360 CZ2 TRP A 23 4.562 6.805 -4.514 1.00 0.00 C ATOM 361 CZ3 TRP A 23 5.238 7.685 -2.374 1.00 0.00 C ATOM 362 CH2 TRP A 23 5.477 7.448 -3.731 1.00 0.00 C ATOM 0 H TRP A 23 -0.090 6.532 1.174 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.152 7.739 -1.369 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.774 6.555 -0.201 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.002 5.034 -0.604 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.445 5.001 -3.577 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.205 5.451 -5.417 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.891 7.467 -0.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 4.749 6.627 -5.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.985 8.197 -1.786 1.00 0.00 H new ATOM 0 HH2 TRP A 23 6.406 7.781 -4.170 1.00 0.00 H new ATOM 373 N CYS A 24 -1.509 4.724 -1.110 1.00 0.00 N ATOM 374 CA CYS A 24 -2.435 3.772 -1.687 1.00 0.00 C ATOM 375 C CYS A 24 -3.868 4.313 -1.673 1.00 0.00 C ATOM 376 O CYS A 24 -4.635 4.108 -2.630 1.00 0.00 O ATOM 377 CB CYS A 24 -2.340 2.453 -0.927 1.00 0.00 C ATOM 378 SG CYS A 24 -0.676 1.716 -0.961 1.00 0.00 S ATOM 0 H CYS A 24 -1.068 4.398 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.166 3.604 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.635 2.617 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.051 1.745 -1.353 1.00 0.00 H new ATOM 383 N MET A 25 -4.210 5.026 -0.599 1.00 0.00 N ATOM 384 CA MET A 25 -5.527 5.651 -0.429 1.00 0.00 C ATOM 385 C MET A 25 -5.784 6.637 -1.567 1.00 0.00 C ATOM 386 O MET A 25 -6.877 6.696 -2.126 1.00 0.00 O ATOM 387 CB MET A 25 -5.576 6.400 0.912 1.00 0.00 C ATOM 388 CG MET A 25 -6.944 6.950 1.294 1.00 0.00 C ATOM 389 SD MET A 25 -8.159 5.652 1.620 1.00 0.00 S ATOM 390 CE MET A 25 -7.420 4.836 3.046 1.00 0.00 C ATOM 0 H MET A 25 -3.578 5.189 0.185 1.00 0.00 H new ATOM 0 HA MET A 25 -6.292 4.875 -0.442 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.240 5.726 1.700 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.866 7.227 0.875 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.843 7.577 2.180 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.310 7.590 0.491 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.188 4.282 3.586 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.644 4.148 2.710 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.980 5.584 3.706 1.00 0.00 H new ATOM 400 N GLU A 26 -4.757 7.370 -1.921 1.00 0.00 N ATOM 401 CA GLU A 26 -4.831 8.366 -2.959 1.00 0.00 C ATOM 402 C GLU A 26 -4.756 7.708 -4.339 1.00 0.00 C ATOM 403 O GLU A 26 -5.544 8.026 -5.238 1.00 0.00 O ATOM 404 CB GLU A 26 -3.678 9.352 -2.776 1.00 0.00 C ATOM 405 CG GLU A 26 -3.682 10.531 -3.718 1.00 0.00 C ATOM 406 CD GLU A 26 -2.454 11.376 -3.559 1.00 0.00 C ATOM 407 OE1 GLU A 26 -1.473 11.139 -4.282 1.00 0.00 O ATOM 408 OE2 GLU A 26 -2.438 12.286 -2.709 1.00 0.00 O ATOM 0 H GLU A 26 -3.836 7.290 -1.491 1.00 0.00 H new ATOM 0 HA GLU A 26 -5.781 8.895 -2.891 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.700 9.726 -1.752 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.738 8.813 -2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.747 10.174 -4.746 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.568 11.139 -3.535 1.00 0.00 H new ATOM 415 N LYS A 27 -3.823 6.779 -4.481 1.00 0.00 N ATOM 416 CA LYS A 27 -3.551 6.103 -5.740 1.00 0.00 C ATOM 417 C LYS A 27 -4.765 5.338 -6.274 1.00 0.00 C ATOM 418 O LYS A 27 -5.272 5.647 -7.351 1.00 0.00 O ATOM 419 CB LYS A 27 -2.351 5.151 -5.578 1.00 0.00 C ATOM 420 CG LYS A 27 -1.946 4.407 -6.844 1.00 0.00 C ATOM 421 CD LYS A 27 -1.452 5.348 -7.928 1.00 0.00 C ATOM 422 CE LYS A 27 -1.080 4.588 -9.192 1.00 0.00 C ATOM 423 NZ LYS A 27 -0.083 3.527 -8.938 1.00 0.00 N ATOM 0 H LYS A 27 -3.225 6.469 -3.715 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.314 6.873 -6.474 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.496 5.726 -5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.588 4.420 -4.805 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.163 3.687 -6.606 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.798 3.839 -7.218 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.226 6.081 -8.156 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.586 5.901 -7.565 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.977 4.144 -9.623 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.684 5.286 -9.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.314 3.200 -9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.681 3.904 -8.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.541 2.730 -8.452 1.00 0.00 H new ATOM 437 N GLU A 28 -5.254 4.377 -5.520 1.00 0.00 N ATOM 438 CA GLU A 28 -6.337 3.538 -6.022 1.00 0.00 C ATOM 439 C GLU A 28 -7.504 3.441 -5.085 1.00 0.00 C ATOM 440 O GLU A 28 -8.449 2.710 -5.378 1.00 0.00 O ATOM 441 CB GLU A 28 -5.861 2.130 -6.323 1.00 0.00 C ATOM 442 CG GLU A 28 -4.936 1.985 -7.503 1.00 0.00 C ATOM 443 CD GLU A 28 -4.753 0.548 -7.877 1.00 0.00 C ATOM 444 OE1 GLU A 28 -3.794 -0.102 -7.413 1.00 0.00 O ATOM 445 OE2 GLU A 28 -5.586 0.019 -8.636 1.00 0.00 O ATOM 0 H GLU A 28 -4.933 4.155 -4.578 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.667 4.034 -6.935 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.354 1.742 -5.439 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.735 1.500 -6.492 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.339 2.536 -8.353 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.968 2.427 -7.266 1.00 0.00 H new ATOM 452 N ASP A 29 -7.472 4.195 -4.003 1.00 0.00 N ATOM 453 CA ASP A 29 -8.500 4.107 -2.948 1.00 0.00 C ATOM 454 C ASP A 29 -8.420 2.727 -2.321 1.00 0.00 C ATOM 455 O ASP A 29 -9.169 1.806 -2.658 1.00 0.00 O ATOM 456 CB ASP A 29 -9.932 4.412 -3.472 1.00 0.00 C ATOM 457 CG ASP A 29 -11.007 4.422 -2.395 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.353 5.526 -1.901 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.559 3.350 -2.050 1.00 0.00 O ATOM 0 H ASP A 29 -6.744 4.885 -3.818 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.299 4.873 -2.199 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -9.925 5.382 -3.970 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.196 3.669 -4.225 1.00 0.00 H new ATOM 464 N ALA A 30 -7.421 2.560 -1.518 1.00 0.00 N ATOM 465 CA ALA A 30 -7.179 1.314 -0.864 1.00 0.00 C ATOM 466 C ALA A 30 -7.730 1.373 0.533 1.00 0.00 C ATOM 467 O ALA A 30 -8.146 2.436 0.993 1.00 0.00 O ATOM 468 CB ALA A 30 -5.685 1.013 -0.855 1.00 0.00 C ATOM 0 H ALA A 30 -6.744 3.289 -1.295 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.680 0.509 -1.402 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.509 0.061 -0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.319 0.957 -1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.157 1.805 -0.324 1.00 0.00 H new ATOM 474 N LYS A 31 -7.749 0.261 1.202 1.00 0.00 N ATOM 475 CA LYS A 31 -8.213 0.225 2.561 1.00 0.00 C ATOM 476 C LYS A 31 -7.113 0.681 3.477 1.00 0.00 C ATOM 477 O LYS A 31 -7.328 1.504 4.376 1.00 0.00 O ATOM 478 CB LYS A 31 -8.715 -1.176 2.940 1.00 0.00 C ATOM 479 CG LYS A 31 -10.061 -1.537 2.336 1.00 0.00 C ATOM 480 CD LYS A 31 -11.148 -0.661 2.932 1.00 0.00 C ATOM 481 CE LYS A 31 -12.503 -0.906 2.307 1.00 0.00 C ATOM 482 NZ LYS A 31 -13.546 -0.048 2.922 1.00 0.00 N ATOM 0 H LYS A 31 -7.448 -0.639 0.830 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.060 0.904 2.665 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.977 -1.913 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.786 -1.243 4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.030 -1.407 1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.284 -2.587 2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.209 -0.844 4.005 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.877 0.387 2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.452 -0.709 1.236 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.776 -1.955 2.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.463 -0.240 2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.610 -0.254 3.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.297 0.953 2.787 1.00 0.00 H new ATOM 496 N TYR A 32 -5.936 0.171 3.233 1.00 0.00 N ATOM 497 CA TYR A 32 -4.782 0.508 4.006 1.00 0.00 C ATOM 498 C TYR A 32 -3.522 0.126 3.288 1.00 0.00 C ATOM 499 O TYR A 32 -3.509 -0.794 2.468 1.00 0.00 O ATOM 500 CB TYR A 32 -4.831 -0.096 5.442 1.00 0.00 C ATOM 501 CG TYR A 32 -5.265 -1.544 5.525 1.00 0.00 C ATOM 502 CD1 TYR A 32 -6.604 -1.861 5.685 1.00 0.00 C ATOM 503 CD2 TYR A 32 -4.357 -2.582 5.435 1.00 0.00 C ATOM 504 CE1 TYR A 32 -7.033 -3.156 5.749 1.00 0.00 C ATOM 505 CE2 TYR A 32 -4.773 -3.893 5.503 1.00 0.00 C ATOM 506 CZ TYR A 32 -6.126 -4.172 5.659 1.00 0.00 C ATOM 507 OH TYR A 32 -6.567 -5.463 5.714 1.00 0.00 O ATOM 0 H TYR A 32 -5.754 -0.496 2.483 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.784 1.591 4.127 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.841 -0.005 5.890 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.511 0.504 6.047 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.328 -1.063 5.761 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.307 -2.362 5.310 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.084 -3.375 5.870 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.055 -4.697 5.436 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.323 -5.927 4.886 1.00 0.00 H new ATOM 517 N GLY A 33 -2.499 0.865 3.548 1.00 0.00 N ATOM 518 CA GLY A 33 -1.214 0.575 3.014 1.00 0.00 C ATOM 519 C GLY A 33 -0.346 0.091 4.124 1.00 0.00 C ATOM 520 O GLY A 33 -0.543 0.494 5.287 1.00 0.00 O ATOM 0 H GLY A 33 -2.531 1.694 4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.289 -0.181 2.233 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.783 1.465 2.555 1.00 0.00 H new ATOM 524 N SER A 34 0.547 -0.792 3.829 1.00 0.00 N ATOM 525 CA SER A 34 1.429 -1.337 4.819 1.00 0.00 C ATOM 526 C SER A 34 2.745 -1.700 4.161 1.00 0.00 C ATOM 527 O SER A 34 2.782 -2.001 2.965 1.00 0.00 O ATOM 528 CB SER A 34 0.776 -2.566 5.484 1.00 0.00 C ATOM 529 OG SER A 34 -0.475 -2.218 6.079 1.00 0.00 O ATOM 0 H SER A 34 0.691 -1.162 2.889 1.00 0.00 H new ATOM 0 HA SER A 34 1.620 -0.600 5.599 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.625 -3.349 4.741 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.444 -2.972 6.243 1.00 0.00 H new ATOM 0 HG SER A 34 -0.872 -3.012 6.493 1.00 0.00 H new ATOM 535 N CYS A 35 3.809 -1.638 4.905 1.00 0.00 N ATOM 536 CA CYS A 35 5.101 -1.957 4.377 1.00 0.00 C ATOM 537 C CYS A 35 5.345 -3.438 4.466 1.00 0.00 C ATOM 538 O CYS A 35 4.999 -4.074 5.461 1.00 0.00 O ATOM 539 CB CYS A 35 6.200 -1.218 5.130 1.00 0.00 C ATOM 540 SG CYS A 35 7.882 -1.647 4.585 1.00 0.00 S ATOM 0 H CYS A 35 3.806 -1.367 5.888 1.00 0.00 H new ATOM 0 HA CYS A 35 5.122 -1.643 3.333 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.052 -0.145 5.009 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.107 -1.435 6.194 1.00 0.00 H new ATOM 545 N SER A 36 5.895 -3.991 3.432 1.00 0.00 N ATOM 546 CA SER A 36 6.271 -5.348 3.435 1.00 0.00 C ATOM 547 C SER A 36 7.557 -5.434 2.646 1.00 0.00 C ATOM 548 O SER A 36 7.656 -4.844 1.572 1.00 0.00 O ATOM 549 CB SER A 36 5.159 -6.217 2.826 1.00 0.00 C ATOM 550 OG SER A 36 5.423 -7.599 2.998 1.00 0.00 O ATOM 0 H SER A 36 6.093 -3.500 2.560 1.00 0.00 H new ATOM 0 HA SER A 36 6.424 -5.723 4.447 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.206 -5.968 3.292 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.063 -5.994 1.763 1.00 0.00 H new ATOM 0 HG SER A 36 4.696 -8.123 2.601 1.00 0.00 H new ATOM 556 N HIS A 37 8.576 -6.048 3.243 1.00 0.00 N ATOM 557 CA HIS A 37 9.906 -6.244 2.622 1.00 0.00 C ATOM 558 C HIS A 37 10.642 -4.912 2.386 1.00 0.00 C ATOM 559 O HIS A 37 11.702 -4.873 1.732 1.00 0.00 O ATOM 560 CB HIS A 37 9.817 -7.065 1.305 1.00 0.00 C ATOM 561 CG HIS A 37 9.237 -8.447 1.473 1.00 0.00 C ATOM 562 ND1 HIS A 37 9.989 -9.591 1.625 1.00 0.00 N ATOM 563 CD2 HIS A 37 7.945 -8.847 1.515 1.00 0.00 C ATOM 564 CE1 HIS A 37 9.157 -10.626 1.754 1.00 0.00 C ATOM 565 NE2 HIS A 37 7.896 -10.227 1.696 1.00 0.00 N ATOM 0 H HIS A 37 8.511 -6.433 4.185 1.00 0.00 H new ATOM 0 HA HIS A 37 10.493 -6.821 3.337 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.210 -6.514 0.587 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.816 -7.152 0.877 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.087 -8.198 1.423 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.470 -11.651 1.888 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.062 -10.809 1.769 1.00 0.00 H new ATOM 573 N GLY A 38 10.114 -3.836 2.950 1.00 0.00 N ATOM 574 CA GLY A 38 10.715 -2.543 2.771 1.00 0.00 C ATOM 575 C GLY A 38 10.035 -1.762 1.667 1.00 0.00 C ATOM 576 O GLY A 38 10.502 -0.704 1.265 1.00 0.00 O ATOM 0 H GLY A 38 9.275 -3.842 3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.657 -1.982 3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.773 -2.662 2.536 1.00 0.00 H new ATOM 580 N ASP A 39 8.929 -2.263 1.206 1.00 0.00 N ATOM 581 CA ASP A 39 8.191 -1.642 0.122 1.00 0.00 C ATOM 582 C ASP A 39 6.752 -1.419 0.514 1.00 0.00 C ATOM 583 O ASP A 39 6.230 -2.086 1.410 1.00 0.00 O ATOM 584 CB ASP A 39 8.264 -2.475 -1.164 1.00 0.00 C ATOM 585 CG ASP A 39 9.631 -2.438 -1.841 1.00 0.00 C ATOM 586 OD1 ASP A 39 10.531 -3.209 -1.457 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.832 -1.626 -2.762 1.00 0.00 O ATOM 0 H ASP A 39 8.502 -3.117 1.565 1.00 0.00 H new ATOM 0 HA ASP A 39 8.658 -0.677 -0.076 1.00 0.00 H new ATOM 0 HB2 ASP A 39 8.011 -3.509 -0.931 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.511 -2.113 -1.864 1.00 0.00 H new ATOM 592 N CYS A 40 6.132 -0.483 -0.137 1.00 0.00 N ATOM 593 CA CYS A 40 4.755 -0.104 0.132 1.00 0.00 C ATOM 594 C CYS A 40 3.761 -1.024 -0.607 1.00 0.00 C ATOM 595 O CYS A 40 3.696 -1.030 -1.848 1.00 0.00 O ATOM 596 CB CYS A 40 4.555 1.365 -0.279 1.00 0.00 C ATOM 597 SG CYS A 40 2.883 2.041 -0.007 1.00 0.00 S ATOM 0 H CYS A 40 6.566 0.056 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 40 4.557 -0.216 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.269 1.978 0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.799 1.464 -1.337 1.00 0.00 H new ATOM 602 N TYR A 41 3.014 -1.805 0.155 1.00 0.00 N ATOM 603 CA TYR A 41 1.997 -2.694 -0.383 1.00 0.00 C ATOM 604 C TYR A 41 0.624 -2.099 -0.110 1.00 0.00 C ATOM 605 O TYR A 41 0.347 -1.633 1.008 1.00 0.00 O ATOM 606 CB TYR A 41 2.080 -4.098 0.253 1.00 0.00 C ATOM 607 CG TYR A 41 3.242 -4.988 -0.190 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.535 -4.504 -0.321 1.00 0.00 C ATOM 609 CD2 TYR A 41 3.030 -6.340 -0.439 1.00 0.00 C ATOM 610 CE1 TYR A 41 5.572 -5.335 -0.684 1.00 0.00 C ATOM 611 CE2 TYR A 41 4.064 -7.173 -0.806 1.00 0.00 C ATOM 612 CZ TYR A 41 5.334 -6.663 -0.926 1.00 0.00 C ATOM 613 OH TYR A 41 6.378 -7.484 -1.269 1.00 0.00 O ATOM 0 H TYR A 41 3.096 -1.841 1.171 1.00 0.00 H new ATOM 0 HA TYR A 41 2.164 -2.798 -1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.137 -3.978 1.335 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.149 -4.623 0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.732 -3.458 -0.135 1.00 0.00 H new ATOM 0 HD2 TYR A 41 2.034 -6.745 -0.343 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.573 -4.940 -0.778 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.878 -8.219 -0.998 1.00 0.00 H new ATOM 0 HH TYR A 41 6.363 -7.646 -2.235 1.00 0.00 H new ATOM 623 N CYS A 42 -0.222 -2.114 -1.103 1.00 0.00 N ATOM 624 CA CYS A 42 -1.551 -1.543 -0.980 1.00 0.00 C ATOM 625 C CYS A 42 -2.572 -2.643 -0.778 1.00 0.00 C ATOM 626 O CYS A 42 -2.687 -3.551 -1.610 1.00 0.00 O ATOM 627 CB CYS A 42 -1.894 -0.736 -2.232 1.00 0.00 C ATOM 628 SG CYS A 42 -0.692 0.573 -2.629 1.00 0.00 S ATOM 0 H CYS A 42 -0.020 -2.517 -2.018 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.570 -0.879 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.967 -1.416 -3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.877 -0.284 -2.101 1.00 0.00 H new ATOM 633 N TYR A 43 -3.297 -2.578 0.312 1.00 0.00 N ATOM 634 CA TYR A 43 -4.283 -3.582 0.634 1.00 0.00 C ATOM 635 C TYR A 43 -5.679 -3.073 0.357 1.00 0.00 C ATOM 636 O TYR A 43 -6.070 -1.978 0.801 1.00 0.00 O ATOM 637 CB TYR A 43 -4.132 -4.057 2.087 1.00 0.00 C ATOM 638 CG TYR A 43 -2.812 -4.754 2.362 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.741 -6.132 2.419 1.00 0.00 C ATOM 640 CD2 TYR A 43 -1.635 -4.034 2.539 1.00 0.00 C ATOM 641 CE1 TYR A 43 -1.546 -6.776 2.636 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.437 -4.673 2.760 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.398 -6.043 2.804 1.00 0.00 C ATOM 644 OH TYR A 43 0.794 -6.682 3.011 1.00 0.00 O ATOM 0 H TYR A 43 -3.221 -1.829 1.000 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.113 -4.445 -0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.227 -3.199 2.753 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -4.950 -4.737 2.325 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.641 -6.715 2.291 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.662 -2.955 2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.511 -7.855 2.674 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.467 -4.099 2.898 1.00 0.00 H new ATOM 0 HH TYR A 43 1.508 -6.018 3.109 1.00 0.00 H new ATOM 654 N TYR A 44 -6.402 -3.843 -0.398 1.00 0.00 N ATOM 655 CA TYR A 44 -7.749 -3.539 -0.800 1.00 0.00 C ATOM 656 C TYR A 44 -8.629 -4.615 -0.235 1.00 0.00 C ATOM 657 O TYR A 44 -8.117 -5.617 0.277 1.00 0.00 O ATOM 658 CB TYR A 44 -7.849 -3.550 -2.343 1.00 0.00 C ATOM 659 CG TYR A 44 -6.882 -2.606 -3.020 1.00 0.00 C ATOM 660 CD1 TYR A 44 -7.246 -1.309 -3.317 1.00 0.00 C ATOM 661 CD2 TYR A 44 -5.589 -3.011 -3.332 1.00 0.00 C ATOM 662 CE1 TYR A 44 -6.355 -0.440 -3.897 1.00 0.00 C ATOM 663 CE2 TYR A 44 -4.698 -2.148 -3.916 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.080 -0.866 -4.192 1.00 0.00 C ATOM 665 OH TYR A 44 -4.186 0.004 -4.753 1.00 0.00 O ATOM 0 H TYR A 44 -6.062 -4.732 -0.766 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.049 -2.555 -0.440 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.667 -4.563 -2.703 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.866 -3.286 -2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.247 -0.972 -3.090 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.281 -4.022 -3.111 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.653 0.574 -4.121 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.699 -2.480 -4.157 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.927 -0.320 -5.641 1.00 0.00 H new ATOM 675 N HIS A 45 -9.914 -4.449 -0.307 1.00 0.00 N ATOM 676 CA HIS A 45 -10.783 -5.473 0.177 1.00 0.00 C ATOM 677 C HIS A 45 -11.379 -6.206 -1.012 1.00 0.00 C ATOM 678 O HIS A 45 -12.256 -5.676 -1.713 1.00 0.00 O ATOM 679 CB HIS A 45 -11.882 -4.902 1.074 1.00 0.00 C ATOM 680 CG HIS A 45 -12.574 -5.948 1.885 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.735 -6.588 1.511 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.218 -6.479 3.074 1.00 0.00 C ATOM 683 CE1 HIS A 45 -14.039 -7.471 2.464 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.144 -7.446 3.441 1.00 0.00 N ATOM 0 H HIS A 45 -10.378 -3.626 -0.691 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.209 -6.168 0.789 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.448 -4.159 1.743 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.616 -4.384 0.456 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.349 -6.196 3.649 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.901 -8.121 2.442 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.137 -8.018 4.286 1.00 0.00 H new ATOM 692 N CYS A 46 -10.869 -7.373 -1.273 1.00 0.00 N ATOM 693 CA CYS A 46 -11.333 -8.182 -2.371 1.00 0.00 C ATOM 694 C CYS A 46 -12.224 -9.286 -1.825 1.00 0.00 C ATOM 695 O CYS A 46 -11.702 -10.359 -1.443 1.00 0.00 O ATOM 696 CB CYS A 46 -10.149 -8.785 -3.144 1.00 0.00 C ATOM 697 SG CYS A 46 -8.965 -7.565 -3.835 1.00 0.00 S ATOM 698 OXT CYS A 46 -13.446 -9.087 -1.737 1.00 0.00 O ATOM 0 H CYS A 46 -10.116 -7.796 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 46 -11.899 -7.559 -3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -9.607 -9.458 -2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.540 -9.391 -3.961 1.00 0.00 H new