USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 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 21 ASN : amide:sc= 0.321 K(o=-0.89,f=-3.8!) USER MOD Set 1.2: A 22 HIS : no HD1:sc= -1.21 K(o=-0.89,f=0.99) USER MOD Set 2.1: A 7 HIS : no HD1:sc= -0.109 X(o=-0.11,f=0.33) USER MOD Set 2.2: A 41 TYR OH : rot 130:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0474 X(o=-0.047,f=-0.053) USER MOD Single : A 6 LYS NZ :NH3+ -143:sc= 1.5 (180deg=-0.0159!) USER MOD Single : A 8 SER OG : rot -172:sc= 1.25 USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.047 (180deg=-0.327) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.0703 K(o=0.07,f=-3.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.226 X(o=-0.23,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0256) USER MOD Single : A 31 LYS NZ :NH3+ -141:sc= -0.171 (180deg=-0.733) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0035 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 45:sc= -0.16 USER MOD Single : A 45 HIS : no HD1:sc= -0.103 X(o=-0.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -11.513 -10.290 2.967 1.00 0.00 N ATOM 12 CA LYS A 2 -10.150 -10.734 2.822 1.00 0.00 C ATOM 13 C LYS A 2 -9.337 -9.671 2.110 1.00 0.00 C ATOM 14 O LYS A 2 -9.824 -9.005 1.173 1.00 0.00 O ATOM 15 CB LYS A 2 -10.055 -12.114 2.146 1.00 0.00 C ATOM 16 CG LYS A 2 -10.708 -12.209 0.787 1.00 0.00 C ATOM 17 CD LYS A 2 -10.596 -13.607 0.226 1.00 0.00 C ATOM 18 CE LYS A 2 -11.225 -13.706 -1.155 1.00 0.00 C ATOM 19 NZ LYS A 2 -11.099 -15.059 -1.713 1.00 0.00 N ATOM 0 HA LYS A 2 -9.722 -10.873 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.003 -12.380 2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.510 -12.855 2.803 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.758 -11.928 0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.238 -11.501 0.104 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.546 -13.895 0.170 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.084 -14.311 0.900 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.279 -13.433 -1.095 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.748 -12.990 -1.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.539 -15.088 -2.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.093 -15.309 -1.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.576 -15.739 -1.087 1.00 0.00 H new ATOM 33 N HIS A 3 -8.129 -9.494 2.558 1.00 0.00 N ATOM 34 CA HIS A 3 -7.295 -8.427 2.079 1.00 0.00 C ATOM 35 C HIS A 3 -6.380 -8.837 0.946 1.00 0.00 C ATOM 36 O HIS A 3 -5.633 -9.814 1.035 1.00 0.00 O ATOM 37 CB HIS A 3 -6.512 -7.745 3.226 1.00 0.00 C ATOM 38 CG HIS A 3 -5.718 -8.667 4.125 1.00 0.00 C ATOM 39 ND1 HIS A 3 -6.100 -9.004 5.407 1.00 0.00 N ATOM 40 CD2 HIS A 3 -4.531 -9.292 3.917 1.00 0.00 C ATOM 41 CE1 HIS A 3 -5.162 -9.799 5.927 1.00 0.00 C ATOM 42 NE2 HIS A 3 -4.183 -10.007 5.057 1.00 0.00 N ATOM 0 H HIS A 3 -7.692 -10.084 3.266 1.00 0.00 H new ATOM 0 HA HIS A 3 -7.978 -7.689 1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.828 -7.017 2.790 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -7.219 -7.189 3.842 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.949 -9.242 3.009 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.196 -10.217 6.922 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.347 -10.575 5.196 1.00 0.00 H new ATOM 50 N CYS A 4 -6.459 -8.093 -0.100 1.00 0.00 N ATOM 51 CA CYS A 4 -5.626 -8.253 -1.246 1.00 0.00 C ATOM 52 C CYS A 4 -4.527 -7.213 -1.200 1.00 0.00 C ATOM 53 O CYS A 4 -4.784 -6.018 -1.379 1.00 0.00 O ATOM 54 CB CYS A 4 -6.450 -8.141 -2.543 1.00 0.00 C ATOM 55 SG CYS A 4 -7.223 -9.697 -3.122 1.00 0.00 S ATOM 0 H CYS A 4 -7.128 -7.328 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.178 -9.247 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.235 -7.400 -2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.802 -7.762 -3.333 1.00 0.00 H new ATOM 60 N GLY A 5 -3.322 -7.657 -0.906 1.00 0.00 N ATOM 61 CA GLY A 5 -2.208 -6.750 -0.786 1.00 0.00 C ATOM 62 C GLY A 5 -1.563 -6.466 -2.113 1.00 0.00 C ATOM 63 O GLY A 5 -1.364 -7.385 -2.913 1.00 0.00 O ATOM 0 H GLY A 5 -3.093 -8.638 -0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.549 -5.815 -0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.468 -7.174 -0.107 1.00 0.00 H new ATOM 67 N LYS A 6 -1.293 -5.206 -2.368 1.00 0.00 N ATOM 68 CA LYS A 6 -0.623 -4.787 -3.574 1.00 0.00 C ATOM 69 C LYS A 6 0.832 -5.113 -3.474 1.00 0.00 C ATOM 70 O LYS A 6 1.540 -4.585 -2.620 1.00 0.00 O ATOM 71 CB LYS A 6 -0.784 -3.303 -3.805 1.00 0.00 C ATOM 72 CG LYS A 6 -0.265 -2.814 -5.154 1.00 0.00 C ATOM 73 CD LYS A 6 -0.446 -1.308 -5.334 1.00 0.00 C ATOM 74 CE LYS A 6 0.437 -0.498 -4.390 1.00 0.00 C ATOM 75 NZ LYS A 6 0.269 0.955 -4.587 1.00 0.00 N ATOM 0 H LYS A 6 -1.534 -4.440 -1.739 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.073 -5.317 -4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.840 -3.047 -3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.263 -2.766 -3.013 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.792 -3.064 -5.246 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.788 -3.339 -5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.215 -1.038 -6.364 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.490 -1.048 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.196 -0.754 -3.358 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.481 -0.767 -4.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.187 1.430 -4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.094 1.136 -5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.404 1.325 -3.886 1.00 0.00 H new ATOM 89 N HIS A 7 1.248 -5.956 -4.342 1.00 0.00 N ATOM 90 CA HIS A 7 2.588 -6.439 -4.392 1.00 0.00 C ATOM 91 C HIS A 7 3.517 -5.409 -4.974 1.00 0.00 C ATOM 92 O HIS A 7 3.121 -4.600 -5.821 1.00 0.00 O ATOM 93 CB HIS A 7 2.643 -7.737 -5.182 1.00 0.00 C ATOM 94 CG HIS A 7 2.130 -8.931 -4.431 1.00 0.00 C ATOM 95 ND1 HIS A 7 0.839 -9.413 -4.513 1.00 0.00 N ATOM 96 CD2 HIS A 7 2.778 -9.753 -3.572 1.00 0.00 C ATOM 97 CE1 HIS A 7 0.741 -10.486 -3.719 1.00 0.00 C ATOM 98 NE2 HIS A 7 1.900 -10.739 -3.123 1.00 0.00 N ATOM 0 H HIS A 7 0.647 -6.348 -5.067 1.00 0.00 H new ATOM 0 HA HIS A 7 2.923 -6.638 -3.374 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.062 -7.619 -6.096 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.674 -7.925 -5.482 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.814 -9.660 -3.280 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -0.159 -11.067 -3.582 1.00 0.00 H new ATOM 0 HE2 HIS A 7 2.106 -11.497 -2.472 1.00 0.00 H new ATOM 106 N SER A 8 4.745 -5.442 -4.544 1.00 0.00 N ATOM 107 CA SER A 8 5.718 -4.495 -4.980 1.00 0.00 C ATOM 108 C SER A 8 6.274 -4.913 -6.343 1.00 0.00 C ATOM 109 O SER A 8 7.275 -5.638 -6.439 1.00 0.00 O ATOM 110 CB SER A 8 6.824 -4.364 -3.927 1.00 0.00 C ATOM 111 OG SER A 8 7.753 -3.333 -4.234 1.00 0.00 O ATOM 0 H SER A 8 5.097 -6.131 -3.879 1.00 0.00 H new ATOM 0 HA SER A 8 5.255 -3.515 -5.097 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.373 -4.164 -2.955 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.354 -5.312 -3.843 1.00 0.00 H new ATOM 0 HG SER A 8 8.505 -3.373 -3.607 1.00 0.00 H new ATOM 117 N LYS A 9 5.554 -4.554 -7.381 1.00 0.00 N ATOM 118 CA LYS A 9 5.982 -4.843 -8.729 1.00 0.00 C ATOM 119 C LYS A 9 6.549 -3.611 -9.400 1.00 0.00 C ATOM 120 O LYS A 9 7.701 -3.594 -9.787 1.00 0.00 O ATOM 121 CB LYS A 9 4.844 -5.432 -9.568 1.00 0.00 C ATOM 122 CG LYS A 9 4.351 -6.800 -9.107 1.00 0.00 C ATOM 123 CD LYS A 9 5.481 -7.824 -9.097 1.00 0.00 C ATOM 124 CE LYS A 9 4.972 -9.232 -8.844 1.00 0.00 C ATOM 125 NZ LYS A 9 4.086 -9.697 -9.928 1.00 0.00 N ATOM 0 H LYS A 9 4.665 -4.059 -7.316 1.00 0.00 H new ATOM 0 HA LYS A 9 6.772 -5.591 -8.661 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.005 -4.736 -9.556 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.178 -5.511 -10.603 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.924 -6.717 -8.107 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.553 -7.142 -9.766 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.005 -7.794 -10.052 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.205 -7.557 -8.328 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.818 -9.913 -8.749 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.433 -9.259 -7.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.991 -10.731 -9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.149 -9.258 -9.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.493 -9.430 -10.847 1.00 0.00 H new ATOM 139 N SER A 10 5.746 -2.586 -9.520 1.00 0.00 N ATOM 140 CA SER A 10 6.169 -1.376 -10.196 1.00 0.00 C ATOM 141 C SER A 10 6.256 -0.197 -9.225 1.00 0.00 C ATOM 142 O SER A 10 6.357 0.953 -9.632 1.00 0.00 O ATOM 143 CB SER A 10 5.179 -1.068 -11.319 1.00 0.00 C ATOM 144 OG SER A 10 5.088 -2.165 -12.233 1.00 0.00 O ATOM 0 H SER A 10 4.792 -2.560 -9.159 1.00 0.00 H new ATOM 0 HA SER A 10 7.165 -1.531 -10.610 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.196 -0.859 -10.896 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.494 -0.171 -11.851 1.00 0.00 H new ATOM 0 HG SER A 10 4.448 -1.947 -12.943 1.00 0.00 H new ATOM 150 N TRP A 11 6.254 -0.484 -7.950 1.00 0.00 N ATOM 151 CA TRP A 11 6.254 0.561 -6.952 1.00 0.00 C ATOM 152 C TRP A 11 7.507 0.474 -6.108 1.00 0.00 C ATOM 153 O TRP A 11 7.583 -0.314 -5.150 1.00 0.00 O ATOM 154 CB TRP A 11 4.988 0.487 -6.083 1.00 0.00 C ATOM 155 CG TRP A 11 3.717 0.594 -6.882 1.00 0.00 C ATOM 156 CD1 TRP A 11 3.076 1.735 -7.249 1.00 0.00 C ATOM 157 CD2 TRP A 11 2.945 -0.487 -7.426 1.00 0.00 C ATOM 158 NE1 TRP A 11 1.950 1.432 -7.985 1.00 0.00 N ATOM 159 CE2 TRP A 11 1.853 0.077 -8.106 1.00 0.00 C ATOM 160 CE3 TRP A 11 3.075 -1.872 -7.401 1.00 0.00 C ATOM 161 CZ2 TRP A 11 0.901 -0.697 -8.755 1.00 0.00 C ATOM 162 CZ3 TRP A 11 2.127 -2.642 -8.047 1.00 0.00 C ATOM 163 CH2 TRP A 11 1.056 -2.052 -8.715 1.00 0.00 C ATOM 0 H TRP A 11 6.252 -1.432 -7.575 1.00 0.00 H new ATOM 0 HA TRP A 11 6.249 1.527 -7.456 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.986 -0.454 -5.533 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.014 1.288 -5.344 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.401 2.734 -7.000 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.296 2.111 -8.375 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.902 -2.337 -6.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.068 -0.244 -9.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.218 -3.718 -8.034 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.333 -2.681 -9.212 1.00 0.00 H new ATOM 174 N ASN A 12 8.502 1.234 -6.486 1.00 0.00 N ATOM 175 CA ASN A 12 9.766 1.222 -5.791 1.00 0.00 C ATOM 176 C ASN A 12 10.027 2.542 -5.122 1.00 0.00 C ATOM 177 O ASN A 12 9.487 3.579 -5.529 1.00 0.00 O ATOM 178 CB ASN A 12 10.947 0.847 -6.712 1.00 0.00 C ATOM 179 CG ASN A 12 11.234 1.842 -7.832 1.00 0.00 C ATOM 180 OD1 ASN A 12 10.332 2.513 -8.365 1.00 0.00 O ATOM 181 ND2 ASN A 12 12.484 1.947 -8.199 1.00 0.00 N ATOM 0 H ASN A 12 8.461 1.875 -7.278 1.00 0.00 H new ATOM 0 HA ASN A 12 9.691 0.447 -5.029 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.844 0.741 -6.102 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.746 -0.128 -7.156 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.744 2.594 -8.943 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.199 1.382 -7.741 1.00 0.00 H new ATOM 188 N GLY A 13 10.829 2.501 -4.100 1.00 0.00 N ATOM 189 CA GLY A 13 11.169 3.672 -3.365 1.00 0.00 C ATOM 190 C GLY A 13 11.364 3.314 -1.933 1.00 0.00 C ATOM 191 O GLY A 13 11.548 2.135 -1.615 1.00 0.00 O ATOM 0 H GLY A 13 11.266 1.647 -3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.079 4.117 -3.768 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.380 4.418 -3.461 1.00 0.00 H new ATOM 195 N LYS A 14 11.340 4.285 -1.076 1.00 0.00 N ATOM 196 CA LYS A 14 11.470 4.057 0.334 1.00 0.00 C ATOM 197 C LYS A 14 10.103 3.755 0.908 1.00 0.00 C ATOM 198 O LYS A 14 9.094 4.333 0.472 1.00 0.00 O ATOM 199 CB LYS A 14 12.086 5.281 1.006 1.00 0.00 C ATOM 200 CG LYS A 14 12.238 5.174 2.509 1.00 0.00 C ATOM 201 CD LYS A 14 12.855 6.425 3.078 1.00 0.00 C ATOM 202 CE LYS A 14 12.980 6.338 4.577 1.00 0.00 C ATOM 203 NZ LYS A 14 13.528 7.571 5.154 1.00 0.00 N ATOM 0 H LYS A 14 11.229 5.266 -1.333 1.00 0.00 H new ATOM 0 HA LYS A 14 12.129 3.208 0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.068 5.462 0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.470 6.151 0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.263 5.005 2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.859 4.313 2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.839 6.581 2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.245 7.288 2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.001 6.138 5.012 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.623 5.498 4.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.598 7.470 6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.473 7.749 4.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.902 8.369 4.926 1.00 0.00 H new ATOM 217 N CYS A 15 10.056 2.854 1.845 1.00 0.00 N ATOM 218 CA CYS A 15 8.820 2.470 2.436 1.00 0.00 C ATOM 219 C CYS A 15 8.422 3.465 3.509 1.00 0.00 C ATOM 220 O CYS A 15 8.921 3.436 4.645 1.00 0.00 O ATOM 221 CB CYS A 15 8.891 1.055 3.005 1.00 0.00 C ATOM 222 SG CYS A 15 7.273 0.367 3.484 1.00 0.00 S ATOM 0 H CYS A 15 10.873 2.370 2.216 1.00 0.00 H new ATOM 0 HA CYS A 15 8.056 2.471 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.348 0.399 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.546 1.057 3.876 1.00 0.00 H new ATOM 227 N PHE A 16 7.599 4.392 3.126 1.00 0.00 N ATOM 228 CA PHE A 16 7.055 5.346 4.043 1.00 0.00 C ATOM 229 C PHE A 16 5.709 4.837 4.485 1.00 0.00 C ATOM 230 O PHE A 16 4.765 4.852 3.708 1.00 0.00 O ATOM 231 CB PHE A 16 6.893 6.719 3.391 1.00 0.00 C ATOM 232 CG PHE A 16 8.164 7.455 3.054 1.00 0.00 C ATOM 233 CD1 PHE A 16 8.775 8.264 3.997 1.00 0.00 C ATOM 234 CD2 PHE A 16 8.721 7.372 1.789 1.00 0.00 C ATOM 235 CE1 PHE A 16 9.914 8.976 3.686 1.00 0.00 C ATOM 236 CE2 PHE A 16 9.865 8.079 1.474 1.00 0.00 C ATOM 237 CZ PHE A 16 10.460 8.885 2.423 1.00 0.00 C ATOM 0 H PHE A 16 7.284 4.509 2.163 1.00 0.00 H new ATOM 0 HA PHE A 16 7.733 5.463 4.889 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.316 6.596 2.474 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.302 7.346 4.058 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.354 8.338 4.989 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.256 6.748 1.041 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.378 9.605 4.431 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.294 8.001 0.486 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.351 9.443 2.177 1.00 0.00 H new ATOM 247 N HIS A 17 5.630 4.385 5.711 1.00 0.00 N ATOM 248 CA HIS A 17 4.422 3.783 6.267 1.00 0.00 C ATOM 249 C HIS A 17 3.184 4.660 6.071 1.00 0.00 C ATOM 250 O HIS A 17 2.210 4.239 5.421 1.00 0.00 O ATOM 251 CB HIS A 17 4.609 3.446 7.761 1.00 0.00 C ATOM 252 CG HIS A 17 5.570 2.316 8.048 1.00 0.00 C ATOM 253 ND1 HIS A 17 5.240 1.206 8.794 1.00 0.00 N ATOM 254 CD2 HIS A 17 6.883 2.157 7.714 1.00 0.00 C ATOM 255 CE1 HIS A 17 6.319 0.431 8.898 1.00 0.00 C ATOM 256 NE2 HIS A 17 7.350 0.962 8.255 1.00 0.00 N ATOM 0 H HIS A 17 6.409 4.421 6.369 1.00 0.00 H new ATOM 0 HA HIS A 17 4.254 2.859 5.714 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.959 4.340 8.278 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.637 3.192 8.185 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.467 2.848 7.124 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.350 -0.506 9.435 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.290 0.575 8.174 1.00 0.00 H new ATOM 264 N LYS A 18 3.235 5.882 6.570 1.00 0.00 N ATOM 265 CA LYS A 18 2.086 6.758 6.499 1.00 0.00 C ATOM 266 C LYS A 18 1.886 7.281 5.078 1.00 0.00 C ATOM 267 O LYS A 18 0.756 7.333 4.584 1.00 0.00 O ATOM 268 CB LYS A 18 2.192 7.929 7.495 1.00 0.00 C ATOM 269 CG LYS A 18 0.909 8.754 7.574 1.00 0.00 C ATOM 270 CD LYS A 18 0.993 9.923 8.545 1.00 0.00 C ATOM 271 CE LYS A 18 -0.339 10.663 8.580 1.00 0.00 C ATOM 272 NZ LYS A 18 -0.301 11.883 9.416 1.00 0.00 N ATOM 0 H LYS A 18 4.054 6.285 7.025 1.00 0.00 H new ATOM 0 HA LYS A 18 1.214 6.166 6.779 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.429 7.538 8.485 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.018 8.577 7.201 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.670 9.134 6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.087 8.103 7.872 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.245 9.562 9.542 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.789 10.603 8.242 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.624 10.934 7.564 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.111 9.993 8.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.234 12.343 9.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.057 11.626 10.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.414 12.538 9.041 1.00 0.00 H new ATOM 286 N LYS A 19 2.978 7.615 4.405 1.00 0.00 N ATOM 287 CA LYS A 19 2.878 8.178 3.062 1.00 0.00 C ATOM 288 C LYS A 19 2.361 7.165 2.057 1.00 0.00 C ATOM 289 O LYS A 19 1.517 7.504 1.234 1.00 0.00 O ATOM 290 CB LYS A 19 4.185 8.818 2.581 1.00 0.00 C ATOM 291 CG LYS A 19 4.665 10.005 3.422 1.00 0.00 C ATOM 292 CD LYS A 19 3.645 11.152 3.473 1.00 0.00 C ATOM 293 CE LYS A 19 3.346 11.740 2.101 1.00 0.00 C ATOM 294 NZ LYS A 19 2.364 12.853 2.173 1.00 0.00 N ATOM 0 H LYS A 19 3.929 7.509 4.757 1.00 0.00 H new ATOM 0 HA LYS A 19 2.144 8.981 3.133 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.965 8.057 2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.054 9.150 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.873 9.665 4.436 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.604 10.378 3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.718 10.788 3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.023 11.939 4.126 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.271 12.102 1.652 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.960 10.958 1.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.189 13.224 1.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.472 12.503 2.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.743 13.612 2.775 1.00 0.00 H new ATOM 308 N CYS A 20 2.840 5.927 2.129 1.00 0.00 N ATOM 309 CA CYS A 20 2.337 4.880 1.246 1.00 0.00 C ATOM 310 C CYS A 20 0.911 4.539 1.611 1.00 0.00 C ATOM 311 O CYS A 20 0.083 4.292 0.728 1.00 0.00 O ATOM 312 CB CYS A 20 3.199 3.611 1.275 1.00 0.00 C ATOM 313 SG CYS A 20 4.898 3.808 0.628 1.00 0.00 S ATOM 0 H CYS A 20 3.566 5.627 2.780 1.00 0.00 H new ATOM 0 HA CYS A 20 2.381 5.273 0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.258 3.255 2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.695 2.836 0.698 1.00 0.00 H new ATOM 318 N ASN A 21 0.605 4.549 2.927 1.00 0.00 N ATOM 319 CA ASN A 21 -0.758 4.294 3.387 1.00 0.00 C ATOM 320 C ASN A 21 -1.720 5.254 2.740 1.00 0.00 C ATOM 321 O ASN A 21 -2.655 4.835 2.076 1.00 0.00 O ATOM 322 CB ASN A 21 -0.879 4.391 4.918 1.00 0.00 C ATOM 323 CG ASN A 21 -2.304 4.153 5.419 1.00 0.00 C ATOM 324 OD1 ASN A 21 -2.710 3.010 5.639 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.056 5.213 5.631 1.00 0.00 N ATOM 0 H ASN A 21 1.279 4.729 3.671 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.009 3.274 3.095 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.211 3.662 5.377 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.545 5.377 5.242 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.005 5.102 5.988 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.689 6.145 5.439 1.00 0.00 H new ATOM 332 N HIS A 22 -1.440 6.535 2.875 1.00 0.00 N ATOM 333 CA HIS A 22 -2.319 7.564 2.354 1.00 0.00 C ATOM 334 C HIS A 22 -2.297 7.651 0.844 1.00 0.00 C ATOM 335 O HIS A 22 -3.314 7.949 0.246 1.00 0.00 O ATOM 336 CB HIS A 22 -2.072 8.919 3.010 1.00 0.00 C ATOM 337 CG HIS A 22 -2.513 8.963 4.444 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.707 9.495 4.858 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.907 8.501 5.562 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.799 9.345 6.175 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.723 8.742 6.663 1.00 0.00 N ATOM 0 H HIS A 22 -0.606 6.890 3.344 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.330 7.259 2.624 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.009 9.155 2.955 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.600 9.690 2.449 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.941 8.020 5.595 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.639 9.671 6.770 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.534 8.506 7.637 1.00 0.00 H new ATOM 349 N TRP A 23 -1.152 7.353 0.231 1.00 0.00 N ATOM 350 CA TRP A 23 -1.022 7.344 -1.236 1.00 0.00 C ATOM 351 C TRP A 23 -2.039 6.355 -1.781 1.00 0.00 C ATOM 352 O TRP A 23 -2.890 6.682 -2.613 1.00 0.00 O ATOM 353 CB TRP A 23 0.400 6.879 -1.624 1.00 0.00 C ATOM 354 CG TRP A 23 0.784 7.051 -3.079 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.163 6.530 -4.185 1.00 0.00 C ATOM 356 CD2 TRP A 23 1.932 7.755 -3.570 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.836 6.905 -5.325 1.00 0.00 N ATOM 358 CE2 TRP A 23 1.925 7.651 -4.973 1.00 0.00 C ATOM 359 CE3 TRP A 23 2.960 8.476 -2.955 1.00 0.00 C ATOM 360 CZ2 TRP A 23 2.903 8.237 -5.766 1.00 0.00 C ATOM 361 CZ3 TRP A 23 3.931 9.055 -3.747 1.00 0.00 C ATOM 362 CH2 TRP A 23 3.894 8.933 -5.138 1.00 0.00 C ATOM 0 H TRP A 23 -0.293 7.113 0.726 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.193 8.340 -1.643 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.118 7.425 -1.013 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.499 5.825 -1.366 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.725 5.915 -4.164 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.566 6.665 -6.279 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.994 8.578 -1.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.880 8.145 -6.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.732 9.611 -3.284 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.667 9.400 -5.730 1.00 0.00 H new ATOM 373 N CYS A 24 -1.977 5.168 -1.248 1.00 0.00 N ATOM 374 CA CYS A 24 -2.846 4.101 -1.632 1.00 0.00 C ATOM 375 C CYS A 24 -4.287 4.346 -1.184 1.00 0.00 C ATOM 376 O CYS A 24 -5.212 4.155 -1.955 1.00 0.00 O ATOM 377 CB CYS A 24 -2.301 2.796 -1.084 1.00 0.00 C ATOM 378 SG CYS A 24 -0.687 2.351 -1.797 1.00 0.00 S ATOM 0 H CYS A 24 -1.308 4.914 -0.522 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.875 4.046 -2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.206 2.874 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.015 1.997 -1.285 1.00 0.00 H new ATOM 383 N MET A 25 -4.468 4.792 0.041 1.00 0.00 N ATOM 384 CA MET A 25 -5.796 5.048 0.606 1.00 0.00 C ATOM 385 C MET A 25 -6.547 6.116 -0.189 1.00 0.00 C ATOM 386 O MET A 25 -7.712 5.929 -0.537 1.00 0.00 O ATOM 387 CB MET A 25 -5.661 5.457 2.078 1.00 0.00 C ATOM 388 CG MET A 25 -6.962 5.737 2.806 1.00 0.00 C ATOM 389 SD MET A 25 -6.677 6.145 4.539 1.00 0.00 S ATOM 390 CE MET A 25 -8.349 6.481 5.083 1.00 0.00 C ATOM 0 H MET A 25 -3.701 4.991 0.684 1.00 0.00 H new ATOM 0 HA MET A 25 -6.380 4.130 0.543 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.132 4.665 2.609 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.037 6.349 2.132 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.483 6.561 2.318 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.612 4.865 2.739 1.00 0.00 H new ATOM 0 HE1 MET A 25 -8.341 6.749 6.139 1.00 0.00 H new ATOM 0 HE2 MET A 25 -8.762 7.306 4.502 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.964 5.593 4.939 1.00 0.00 H new ATOM 400 N GLU A 26 -5.870 7.191 -0.514 1.00 0.00 N ATOM 401 CA GLU A 26 -6.483 8.295 -1.220 1.00 0.00 C ATOM 402 C GLU A 26 -6.605 7.987 -2.725 1.00 0.00 C ATOM 403 O GLU A 26 -7.713 7.963 -3.279 1.00 0.00 O ATOM 404 CB GLU A 26 -5.650 9.570 -0.996 1.00 0.00 C ATOM 405 CG GLU A 26 -6.290 10.861 -1.478 1.00 0.00 C ATOM 406 CD GLU A 26 -7.555 11.194 -0.733 1.00 0.00 C ATOM 407 OE1 GLU A 26 -7.484 11.579 0.448 1.00 0.00 O ATOM 408 OE2 GLU A 26 -8.644 11.099 -1.312 1.00 0.00 O ATOM 0 H GLU A 26 -4.882 7.327 -0.298 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.489 8.448 -0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.441 9.664 0.070 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.691 9.450 -1.500 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.579 11.679 -1.363 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.511 10.777 -2.542 1.00 0.00 H new ATOM 415 N LYS A 27 -5.489 7.689 -3.368 1.00 0.00 N ATOM 416 CA LYS A 27 -5.476 7.528 -4.819 1.00 0.00 C ATOM 417 C LYS A 27 -5.980 6.157 -5.299 1.00 0.00 C ATOM 418 O LYS A 27 -6.668 6.072 -6.313 1.00 0.00 O ATOM 419 CB LYS A 27 -4.079 7.838 -5.407 1.00 0.00 C ATOM 420 CG LYS A 27 -3.976 7.642 -6.922 1.00 0.00 C ATOM 421 CD LYS A 27 -4.936 8.559 -7.678 1.00 0.00 C ATOM 422 CE LYS A 27 -4.987 8.238 -9.169 1.00 0.00 C ATOM 423 NZ LYS A 27 -3.672 8.357 -9.821 1.00 0.00 N ATOM 0 H LYS A 27 -4.585 7.554 -2.916 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.189 8.260 -5.199 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.817 8.868 -5.167 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.342 7.200 -4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.954 7.839 -7.246 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.194 6.603 -7.170 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.936 8.465 -7.254 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.628 9.596 -7.542 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.365 7.225 -9.306 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.692 8.910 -9.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.780 8.228 -10.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.274 9.299 -9.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.032 7.628 -9.447 1.00 0.00 H new ATOM 437 N GLU A 28 -5.669 5.100 -4.596 1.00 0.00 N ATOM 438 CA GLU A 28 -6.046 3.772 -5.080 1.00 0.00 C ATOM 439 C GLU A 28 -7.244 3.249 -4.317 1.00 0.00 C ATOM 440 O GLU A 28 -7.756 2.167 -4.609 1.00 0.00 O ATOM 441 CB GLU A 28 -4.886 2.798 -4.919 1.00 0.00 C ATOM 442 CG GLU A 28 -3.580 3.275 -5.521 1.00 0.00 C ATOM 443 CD GLU A 28 -2.484 2.262 -5.353 1.00 0.00 C ATOM 444 OE1 GLU A 28 -2.304 1.742 -4.241 1.00 0.00 O ATOM 445 OE2 GLU A 28 -1.767 1.967 -6.326 1.00 0.00 O ATOM 0 H GLU A 28 -5.169 5.115 -3.707 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.302 3.859 -6.136 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.734 2.606 -3.857 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.159 1.848 -5.379 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.723 3.483 -6.581 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.284 4.212 -5.050 1.00 0.00 H new ATOM 452 N ASP A 29 -7.682 4.039 -3.350 1.00 0.00 N ATOM 453 CA ASP A 29 -8.747 3.675 -2.426 1.00 0.00 C ATOM 454 C ASP A 29 -8.450 2.329 -1.761 1.00 0.00 C ATOM 455 O ASP A 29 -9.180 1.339 -1.884 1.00 0.00 O ATOM 456 CB ASP A 29 -10.147 3.751 -3.065 1.00 0.00 C ATOM 457 CG ASP A 29 -11.270 3.400 -2.100 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.317 3.968 -0.971 1.00 0.00 O ATOM 459 OD2 ASP A 29 -12.143 2.576 -2.466 1.00 0.00 O ATOM 0 H ASP A 29 -7.300 4.970 -3.181 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.769 4.423 -1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.309 4.758 -3.449 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.186 3.074 -3.919 1.00 0.00 H new ATOM 464 N ALA A 30 -7.299 2.280 -1.147 1.00 0.00 N ATOM 465 CA ALA A 30 -6.881 1.126 -0.403 1.00 0.00 C ATOM 466 C ALA A 30 -7.377 1.263 0.990 1.00 0.00 C ATOM 467 O ALA A 30 -7.644 2.379 1.444 1.00 0.00 O ATOM 468 CB ALA A 30 -5.368 0.997 -0.398 1.00 0.00 C ATOM 0 H ALA A 30 -6.623 3.044 -1.150 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.291 0.230 -0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.080 0.114 0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.008 0.900 -1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.929 1.884 0.059 1.00 0.00 H new ATOM 474 N LYS A 31 -7.509 0.169 1.666 1.00 0.00 N ATOM 475 CA LYS A 31 -7.951 0.200 3.031 1.00 0.00 C ATOM 476 C LYS A 31 -6.828 0.696 3.899 1.00 0.00 C ATOM 477 O LYS A 31 -6.960 1.710 4.582 1.00 0.00 O ATOM 478 CB LYS A 31 -8.455 -1.165 3.497 1.00 0.00 C ATOM 479 CG LYS A 31 -9.711 -1.603 2.781 1.00 0.00 C ATOM 480 CD LYS A 31 -10.266 -2.897 3.337 1.00 0.00 C ATOM 481 CE LYS A 31 -11.629 -3.199 2.734 1.00 0.00 C ATOM 482 NZ LYS A 31 -12.602 -2.103 2.968 1.00 0.00 N ATOM 0 H LYS A 31 -7.318 -0.763 1.298 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.797 0.883 3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.674 -1.909 3.338 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.648 -1.129 4.569 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.466 -0.821 2.864 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.497 -1.728 1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.578 -3.715 3.123 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.350 -2.827 4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.521 -3.364 1.662 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.017 -4.124 3.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.537 -2.508 3.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.288 -1.526 3.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.664 -1.506 2.119 1.00 0.00 H new ATOM 496 N TYR A 32 -5.713 0.023 3.818 1.00 0.00 N ATOM 497 CA TYR A 32 -4.543 0.391 4.562 1.00 0.00 C ATOM 498 C TYR A 32 -3.287 -0.026 3.835 1.00 0.00 C ATOM 499 O TYR A 32 -3.235 -1.097 3.219 1.00 0.00 O ATOM 500 CB TYR A 32 -4.577 -0.175 6.005 1.00 0.00 C ATOM 501 CG TYR A 32 -4.882 -1.660 6.125 1.00 0.00 C ATOM 502 CD1 TYR A 32 -6.193 -2.101 6.200 1.00 0.00 C ATOM 503 CD2 TYR A 32 -3.873 -2.611 6.178 1.00 0.00 C ATOM 504 CE1 TYR A 32 -6.493 -3.429 6.319 1.00 0.00 C ATOM 505 CE2 TYR A 32 -4.170 -3.954 6.297 1.00 0.00 C ATOM 506 CZ TYR A 32 -5.483 -4.354 6.366 1.00 0.00 C ATOM 507 OH TYR A 32 -5.786 -5.678 6.486 1.00 0.00 O ATOM 0 H TYR A 32 -5.591 -0.801 3.230 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.536 1.478 4.646 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.612 0.018 6.474 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.324 0.378 6.575 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.996 -1.379 6.164 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.841 -2.296 6.125 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.523 -3.749 6.376 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.376 -4.685 6.336 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.958 -6.203 6.504 1.00 0.00 H new ATOM 517 N GLY A 33 -2.316 0.841 3.847 1.00 0.00 N ATOM 518 CA GLY A 33 -1.039 0.537 3.286 1.00 0.00 C ATOM 519 C GLY A 33 -0.057 0.312 4.389 1.00 0.00 C ATOM 520 O GLY A 33 0.185 1.200 5.193 1.00 0.00 O ATOM 0 H GLY A 33 -2.391 1.777 4.246 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.107 -0.351 2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.705 1.355 2.647 1.00 0.00 H new ATOM 524 N SER A 34 0.455 -0.866 4.470 1.00 0.00 N ATOM 525 CA SER A 34 1.380 -1.226 5.505 1.00 0.00 C ATOM 526 C SER A 34 2.739 -1.485 4.881 1.00 0.00 C ATOM 527 O SER A 34 2.865 -1.508 3.659 1.00 0.00 O ATOM 528 CB SER A 34 0.867 -2.471 6.196 1.00 0.00 C ATOM 529 OG SER A 34 -0.499 -2.293 6.573 1.00 0.00 O ATOM 0 H SER A 34 0.246 -1.620 3.816 1.00 0.00 H new ATOM 0 HA SER A 34 1.476 -0.423 6.236 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.960 -3.330 5.532 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.472 -2.683 7.078 1.00 0.00 H new ATOM 0 HG SER A 34 -0.824 -3.104 7.018 1.00 0.00 H new ATOM 535 N CYS A 35 3.735 -1.668 5.679 1.00 0.00 N ATOM 536 CA CYS A 35 5.034 -1.921 5.160 1.00 0.00 C ATOM 537 C CYS A 35 5.379 -3.364 5.386 1.00 0.00 C ATOM 538 O CYS A 35 5.321 -3.867 6.516 1.00 0.00 O ATOM 539 CB CYS A 35 6.061 -1.015 5.814 1.00 0.00 C ATOM 540 SG CYS A 35 7.658 -0.965 4.955 1.00 0.00 S ATOM 0 H CYS A 35 3.674 -1.647 6.697 1.00 0.00 H new ATOM 0 HA CYS A 35 5.042 -1.710 4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.657 -0.004 5.866 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.222 -1.347 6.839 1.00 0.00 H new ATOM 545 N SER A 36 5.701 -4.029 4.336 1.00 0.00 N ATOM 546 CA SER A 36 6.063 -5.396 4.387 1.00 0.00 C ATOM 547 C SER A 36 7.529 -5.543 4.029 1.00 0.00 C ATOM 548 O SER A 36 7.892 -5.472 2.848 1.00 0.00 O ATOM 549 CB SER A 36 5.204 -6.185 3.416 1.00 0.00 C ATOM 550 OG SER A 36 3.818 -5.997 3.677 1.00 0.00 O ATOM 0 H SER A 36 5.720 -3.628 3.398 1.00 0.00 H new ATOM 0 HA SER A 36 5.903 -5.782 5.394 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.429 -5.876 2.395 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.449 -7.245 3.489 1.00 0.00 H new ATOM 0 HG SER A 36 3.291 -6.516 3.034 1.00 0.00 H new ATOM 556 N HIS A 37 8.369 -5.645 5.052 1.00 0.00 N ATOM 557 CA HIS A 37 9.820 -5.865 4.912 1.00 0.00 C ATOM 558 C HIS A 37 10.496 -4.834 4.002 1.00 0.00 C ATOM 559 O HIS A 37 11.436 -5.158 3.268 1.00 0.00 O ATOM 560 CB HIS A 37 10.120 -7.296 4.424 1.00 0.00 C ATOM 561 CG HIS A 37 9.716 -8.368 5.393 1.00 0.00 C ATOM 562 ND1 HIS A 37 10.536 -8.847 6.389 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.549 -9.044 5.514 1.00 0.00 C ATOM 564 CE1 HIS A 37 9.867 -9.770 7.076 1.00 0.00 C ATOM 565 NE2 HIS A 37 8.644 -9.932 6.583 1.00 0.00 N ATOM 0 H HIS A 37 8.064 -5.577 6.023 1.00 0.00 H new ATOM 0 HA HIS A 37 10.245 -5.735 5.907 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.604 -7.462 3.478 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.188 -7.385 4.224 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.683 -8.915 4.882 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.265 -10.314 7.920 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.925 -10.573 6.918 1.00 0.00 H new ATOM 573 N GLY A 38 10.026 -3.605 4.053 1.00 0.00 N ATOM 574 CA GLY A 38 10.640 -2.558 3.269 1.00 0.00 C ATOM 575 C GLY A 38 9.864 -2.192 2.022 1.00 0.00 C ATOM 576 O GLY A 38 10.270 -1.291 1.280 1.00 0.00 O ATOM 0 H GLY A 38 9.232 -3.311 4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.751 -1.669 3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.643 -2.873 2.982 1.00 0.00 H new ATOM 580 N ASP A 39 8.772 -2.877 1.766 1.00 0.00 N ATOM 581 CA ASP A 39 7.938 -2.562 0.607 1.00 0.00 C ATOM 582 C ASP A 39 6.555 -2.159 1.043 1.00 0.00 C ATOM 583 O ASP A 39 6.009 -2.739 1.984 1.00 0.00 O ATOM 584 CB ASP A 39 7.859 -3.730 -0.384 1.00 0.00 C ATOM 585 CG ASP A 39 9.145 -3.976 -1.134 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.915 -4.879 -0.757 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.414 -3.269 -2.137 1.00 0.00 O ATOM 0 H ASP A 39 8.434 -3.653 2.335 1.00 0.00 H new ATOM 0 HA ASP A 39 8.410 -1.725 0.092 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.585 -4.636 0.157 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.062 -3.533 -1.101 1.00 0.00 H new ATOM 592 N CYS A 40 5.990 -1.187 0.371 1.00 0.00 N ATOM 593 CA CYS A 40 4.678 -0.672 0.714 1.00 0.00 C ATOM 594 C CYS A 40 3.577 -1.573 0.149 1.00 0.00 C ATOM 595 O CYS A 40 3.405 -1.678 -1.064 1.00 0.00 O ATOM 596 CB CYS A 40 4.516 0.769 0.196 1.00 0.00 C ATOM 597 SG CYS A 40 5.743 1.964 0.874 1.00 0.00 S ATOM 0 H CYS A 40 6.423 -0.727 -0.430 1.00 0.00 H new ATOM 0 HA CYS A 40 4.586 -0.663 1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.596 0.762 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.513 1.119 0.440 1.00 0.00 H new ATOM 602 N TYR A 41 2.863 -2.236 1.029 1.00 0.00 N ATOM 603 CA TYR A 41 1.788 -3.116 0.645 1.00 0.00 C ATOM 604 C TYR A 41 0.453 -2.510 0.968 1.00 0.00 C ATOM 605 O TYR A 41 0.102 -2.301 2.133 1.00 0.00 O ATOM 606 CB TYR A 41 1.947 -4.516 1.245 1.00 0.00 C ATOM 607 CG TYR A 41 2.800 -5.417 0.385 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.145 -5.150 0.161 1.00 0.00 C ATOM 609 CD2 TYR A 41 2.240 -6.518 -0.240 1.00 0.00 C ATOM 610 CE1 TYR A 41 4.898 -5.955 -0.668 1.00 0.00 C ATOM 611 CE2 TYR A 41 2.987 -7.327 -1.055 1.00 0.00 C ATOM 612 CZ TYR A 41 4.311 -7.042 -1.271 1.00 0.00 C ATOM 613 OH TYR A 41 5.041 -7.833 -2.118 1.00 0.00 O ATOM 0 H TYR A 41 3.014 -2.179 2.036 1.00 0.00 H new ATOM 0 HA TYR A 41 1.837 -3.240 -0.437 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.393 -4.435 2.236 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.963 -4.967 1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.607 -4.301 0.642 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.196 -6.743 -0.082 1.00 0.00 H new ATOM 0 HE1 TYR A 41 5.941 -5.733 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.534 -8.187 -1.526 1.00 0.00 H new ATOM 0 HH TYR A 41 4.933 -8.773 -1.862 1.00 0.00 H new ATOM 623 N CYS A 42 -0.266 -2.205 -0.062 1.00 0.00 N ATOM 624 CA CYS A 42 -1.547 -1.567 0.043 1.00 0.00 C ATOM 625 C CYS A 42 -2.636 -2.591 -0.082 1.00 0.00 C ATOM 626 O CYS A 42 -2.757 -3.256 -1.098 1.00 0.00 O ATOM 627 CB CYS A 42 -1.623 -0.487 -1.018 1.00 0.00 C ATOM 628 SG CYS A 42 -0.176 0.635 -0.872 1.00 0.00 S ATOM 0 H CYS A 42 0.022 -2.394 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.680 -1.095 1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.645 -0.940 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.547 0.080 -0.906 1.00 0.00 H new ATOM 633 N TYR A 43 -3.382 -2.750 0.969 1.00 0.00 N ATOM 634 CA TYR A 43 -4.388 -3.770 1.049 1.00 0.00 C ATOM 635 C TYR A 43 -5.744 -3.262 0.633 1.00 0.00 C ATOM 636 O TYR A 43 -6.232 -2.237 1.135 1.00 0.00 O ATOM 637 CB TYR A 43 -4.443 -4.347 2.460 1.00 0.00 C ATOM 638 CG TYR A 43 -3.156 -5.019 2.893 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.951 -6.369 2.681 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.150 -4.301 3.517 1.00 0.00 C ATOM 641 CE1 TYR A 43 -1.786 -6.984 3.081 1.00 0.00 C ATOM 642 CE2 TYR A 43 -0.986 -4.905 3.914 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.805 -6.241 3.698 1.00 0.00 C ATOM 644 OH TYR A 43 0.360 -6.845 4.111 1.00 0.00 O ATOM 0 H TYR A 43 -3.310 -2.170 1.805 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.111 -4.559 0.350 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.679 -3.547 3.161 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.257 -5.070 2.516 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.718 -6.952 2.193 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.285 -3.244 3.694 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.643 -8.041 2.912 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.213 -4.325 4.397 1.00 0.00 H new ATOM 0 HH TYR A 43 0.945 -6.177 4.526 1.00 0.00 H new ATOM 654 N TYR A 44 -6.322 -3.954 -0.295 1.00 0.00 N ATOM 655 CA TYR A 44 -7.646 -3.677 -0.781 1.00 0.00 C ATOM 656 C TYR A 44 -8.493 -4.865 -0.406 1.00 0.00 C ATOM 657 O TYR A 44 -7.971 -5.846 0.114 1.00 0.00 O ATOM 658 CB TYR A 44 -7.637 -3.591 -2.308 1.00 0.00 C ATOM 659 CG TYR A 44 -6.541 -2.749 -2.894 1.00 0.00 C ATOM 660 CD1 TYR A 44 -6.616 -1.373 -2.900 1.00 0.00 C ATOM 661 CD2 TYR A 44 -5.433 -3.345 -3.460 1.00 0.00 C ATOM 662 CE1 TYR A 44 -5.617 -0.616 -3.463 1.00 0.00 C ATOM 663 CE2 TYR A 44 -4.435 -2.597 -4.010 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.528 -1.243 -4.016 1.00 0.00 C ATOM 665 OH TYR A 44 -3.541 -0.524 -4.616 1.00 0.00 O ATOM 0 H TYR A 44 -5.878 -4.751 -0.752 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.015 -2.740 -0.364 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.554 -4.600 -2.712 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.596 -3.193 -2.639 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.471 -0.884 -2.457 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.355 -4.422 -3.467 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.688 0.462 -3.470 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.571 -3.081 -4.441 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.313 0.248 -4.057 1.00 0.00 H new ATOM 675 N HIS A 45 -9.760 -4.809 -0.666 1.00 0.00 N ATOM 676 CA HIS A 45 -10.576 -5.979 -0.460 1.00 0.00 C ATOM 677 C HIS A 45 -10.627 -6.773 -1.753 1.00 0.00 C ATOM 678 O HIS A 45 -10.747 -6.186 -2.851 1.00 0.00 O ATOM 679 CB HIS A 45 -12.006 -5.649 0.049 1.00 0.00 C ATOM 680 CG HIS A 45 -12.908 -4.904 -0.910 1.00 0.00 C ATOM 681 ND1 HIS A 45 -14.116 -5.396 -1.351 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.785 -3.672 -1.472 1.00 0.00 C ATOM 683 CE1 HIS A 45 -14.682 -4.488 -2.142 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.912 -3.414 -2.251 1.00 0.00 N ATOM 0 H HIS A 45 -10.252 -3.986 -1.015 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.116 -6.573 0.330 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.496 -6.584 0.321 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -11.916 -5.059 0.961 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.949 -3.002 -1.337 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.638 -4.609 -2.629 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -14.105 -2.572 -2.793 1.00 0.00 H new ATOM 692 N CYS A 46 -10.428 -8.046 -1.639 1.00 0.00 N ATOM 693 CA CYS A 46 -10.546 -8.952 -2.748 1.00 0.00 C ATOM 694 C CYS A 46 -12.002 -9.029 -3.174 1.00 0.00 C ATOM 695 O CYS A 46 -12.335 -8.644 -4.318 1.00 0.00 O ATOM 696 CB CYS A 46 -10.066 -10.320 -2.329 1.00 0.00 C ATOM 697 SG CYS A 46 -8.399 -10.318 -1.603 1.00 0.00 S ATOM 698 OXT CYS A 46 -12.846 -9.420 -2.334 1.00 0.00 O ATOM 0 H CYS A 46 -10.175 -8.498 -0.761 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.940 -8.598 -3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.767 -10.736 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.074 -10.980 -3.197 1.00 0.00 H new