USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 259 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 THR OG1 : rot 180:sc= 0.413 USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -31:sc= 0.198 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc=0.000899 USER MOD Single : A 10 SER OG : rot 180:sc=0.000591 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0 (180deg=-1.02) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.1) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0169) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.747 X(o=-0.75,f=-1.2) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0755) USER MOD Single : A 36 TYR OH : rot 180:sc= 0.00211 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 -0.066 -2.775 -6.240 1.00 0.00 N ATOM 36 CA THR A 3 -0.292 -1.383 -6.584 1.00 0.00 C ATOM 37 C THR A 3 1.028 -0.850 -7.123 1.00 0.00 C ATOM 38 O THR A 3 2.099 -1.344 -6.773 1.00 0.00 O ATOM 39 CB THR A 3 -0.793 -0.566 -5.384 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.054 -0.866 -4.206 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.275 -0.892 -5.102 1.00 0.00 C ATOM 0 HA THR A 3 -1.078 -1.296 -7.334 1.00 0.00 H new ATOM 0 HB THR A 3 -0.667 0.487 -5.637 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.240 -1.801 -4.233 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.620 -0.307 -4.249 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.875 -0.645 -5.978 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.378 -1.954 -4.879 1.00 0.00 H new ATOM 49 N ASN A 4 0.953 0.191 -7.994 1.00 0.00 N ATOM 50 CA ASN A 4 2.083 0.854 -8.621 1.00 0.00 C ATOM 51 C ASN A 4 1.896 2.340 -8.396 1.00 0.00 C ATOM 52 O ASN A 4 2.016 3.164 -9.301 1.00 0.00 O ATOM 53 CB ASN A 4 2.286 0.460 -10.123 1.00 0.00 C ATOM 54 CG ASN A 4 1.018 0.575 -10.996 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.786 1.607 -11.636 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.204 -0.524 -11.023 1.00 0.00 N ATOM 0 H ASN A 4 0.059 0.593 -8.277 1.00 0.00 H new ATOM 0 HA ASN A 4 3.016 0.524 -8.163 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.063 1.094 -10.549 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.651 -0.566 -10.169 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.643 -0.518 -11.592 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.444 -1.350 -10.475 1.00 0.00 H new ATOM 63 N VAL A 5 1.619 2.687 -7.110 1.00 0.00 N ATOM 64 CA VAL A 5 1.484 4.014 -6.535 1.00 0.00 C ATOM 65 C VAL A 5 2.794 4.237 -5.806 1.00 0.00 C ATOM 66 O VAL A 5 3.459 3.271 -5.455 1.00 0.00 O ATOM 67 CB VAL A 5 0.255 4.038 -5.616 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.183 5.276 -4.694 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.995 3.934 -6.515 1.00 0.00 C ATOM 0 H VAL A 5 1.475 1.966 -6.403 1.00 0.00 H new ATOM 0 HA VAL A 5 1.318 4.810 -7.260 1.00 0.00 H new ATOM 0 HB VAL A 5 0.321 3.194 -4.929 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.713 5.218 -4.077 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.064 5.304 -4.053 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.148 6.180 -5.301 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.891 3.948 -5.895 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.018 4.777 -7.205 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.960 3.003 -7.081 1.00 0.00 H new ATOM 79 N SER A 6 3.215 5.514 -5.579 1.00 0.00 N ATOM 80 CA SER A 6 4.465 5.880 -4.921 1.00 0.00 C ATOM 81 C SER A 6 4.241 6.132 -3.442 1.00 0.00 C ATOM 82 O SER A 6 3.272 6.781 -3.050 1.00 0.00 O ATOM 83 CB SER A 6 5.178 7.081 -5.606 1.00 0.00 C ATOM 84 OG SER A 6 4.307 8.179 -5.858 1.00 0.00 O ATOM 0 H SER A 6 2.666 6.325 -5.863 1.00 0.00 H new ATOM 0 HA SER A 6 5.140 5.030 -5.025 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.001 7.415 -4.974 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.614 6.748 -6.548 1.00 0.00 H new ATOM 0 HG SER A 6 4.809 8.903 -6.287 1.00 0.00 H new ATOM 90 N CYS A 7 5.162 5.594 -2.599 1.00 0.00 N ATOM 91 CA CYS A 7 5.070 5.681 -1.148 1.00 0.00 C ATOM 92 C CYS A 7 6.456 5.885 -0.589 1.00 0.00 C ATOM 93 O CYS A 7 7.452 5.404 -1.123 1.00 0.00 O ATOM 94 CB CYS A 7 4.329 4.469 -0.522 1.00 0.00 C ATOM 95 SG CYS A 7 4.309 4.304 1.310 1.00 0.00 S ATOM 0 H CYS A 7 5.986 5.089 -2.925 1.00 0.00 H new ATOM 0 HA CYS A 7 4.455 6.540 -0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.294 4.501 -0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.772 3.562 -0.932 1.00 0.00 H new ATOM 100 N THR A 8 6.503 6.608 0.562 1.00 0.00 N ATOM 101 CA THR A 8 7.676 6.859 1.381 1.00 0.00 C ATOM 102 C THR A 8 7.281 6.562 2.819 1.00 0.00 C ATOM 103 O THR A 8 8.000 5.862 3.531 1.00 0.00 O ATOM 104 CB THR A 8 8.281 8.264 1.219 1.00 0.00 C ATOM 105 OG1 THR A 8 7.299 9.298 1.246 1.00 0.00 O ATOM 106 CG2 THR A 8 9.047 8.333 -0.121 1.00 0.00 C ATOM 0 H THR A 8 5.667 7.047 0.947 1.00 0.00 H new ATOM 0 HA THR A 8 8.483 6.206 1.050 1.00 0.00 H new ATOM 0 HB THR A 8 8.948 8.428 2.065 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.737 10.168 1.141 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.479 9.326 -0.243 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.843 7.589 -0.124 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.360 8.133 -0.943 1.00 0.00 H new ATOM 114 N THR A 9 6.110 7.102 3.266 1.00 0.00 N ATOM 115 CA THR A 9 5.542 6.974 4.602 1.00 0.00 C ATOM 116 C THR A 9 4.464 5.908 4.592 1.00 0.00 C ATOM 117 O THR A 9 3.538 5.960 3.786 1.00 0.00 O ATOM 118 CB THR A 9 4.977 8.299 5.130 1.00 0.00 C ATOM 119 OG1 THR A 9 4.273 9.033 4.130 1.00 0.00 O ATOM 120 CG2 THR A 9 6.151 9.156 5.636 1.00 0.00 C ATOM 0 H THR A 9 5.520 7.666 2.654 1.00 0.00 H new ATOM 0 HA THR A 9 6.347 6.684 5.278 1.00 0.00 H new ATOM 0 HB THR A 9 4.269 8.068 5.926 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.932 9.867 4.516 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.772 10.104 6.017 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.671 8.626 6.435 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.843 9.345 4.816 1.00 0.00 H new ATOM 128 N SER A 10 4.571 4.927 5.532 1.00 0.00 N ATOM 129 CA SER A 10 3.716 3.756 5.686 1.00 0.00 C ATOM 130 C SER A 10 2.521 4.055 6.584 1.00 0.00 C ATOM 131 O SER A 10 2.446 3.605 7.725 1.00 0.00 O ATOM 132 CB SER A 10 4.535 2.531 6.197 1.00 0.00 C ATOM 133 OG SER A 10 5.340 2.832 7.335 1.00 0.00 O ATOM 0 H SER A 10 5.308 4.952 6.237 1.00 0.00 H new ATOM 0 HA SER A 10 3.319 3.497 4.704 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.849 1.722 6.448 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.175 2.168 5.393 1.00 0.00 H new ATOM 0 HG SER A 10 5.828 2.029 7.612 1.00 0.00 H new ATOM 139 N LYS A 11 1.569 4.842 6.022 1.00 0.00 N ATOM 140 CA LYS A 11 0.376 5.368 6.653 1.00 0.00 C ATOM 141 C LYS A 11 -0.378 6.132 5.587 1.00 0.00 C ATOM 142 O LYS A 11 -1.608 6.143 5.599 1.00 0.00 O ATOM 143 CB LYS A 11 0.602 6.242 7.930 1.00 0.00 C ATOM 144 CG LYS A 11 0.141 5.518 9.211 1.00 0.00 C ATOM 145 CD LYS A 11 0.492 6.214 10.540 1.00 0.00 C ATOM 146 CE LYS A 11 -0.370 7.437 10.903 1.00 0.00 C ATOM 147 NZ LYS A 11 -0.016 8.639 10.110 1.00 0.00 N ATOM 0 H LYS A 11 1.639 5.134 5.047 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.191 4.523 7.043 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.659 6.493 8.015 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.058 7.181 7.828 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.941 5.391 9.164 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.579 4.520 9.219 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.409 5.483 11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.535 6.527 10.500 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.421 7.197 10.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.252 7.658 11.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.189 9.493 10.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.989 8.597 9.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.599 8.671 9.249 1.00 0.00 H new ATOM 161 N GLU A 12 0.352 6.785 4.628 1.00 0.00 N ATOM 162 CA GLU A 12 -0.119 7.553 3.479 1.00 0.00 C ATOM 163 C GLU A 12 -0.943 6.777 2.450 1.00 0.00 C ATOM 164 O GLU A 12 -1.928 7.284 1.915 1.00 0.00 O ATOM 165 CB GLU A 12 1.121 8.170 2.765 1.00 0.00 C ATOM 166 CG GLU A 12 0.923 9.574 2.157 1.00 0.00 C ATOM 167 CD GLU A 12 0.118 9.541 0.859 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.584 8.882 -0.111 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.969 10.176 0.816 1.00 0.00 O ATOM 0 H GLU A 12 1.371 6.772 4.663 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.800 8.302 3.883 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.941 8.219 3.482 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.432 7.492 1.970 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.414 10.211 2.880 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.897 10.024 1.965 1.00 0.00 H new ATOM 189 N TRP A 14 -2.536 3.757 2.753 1.00 0.00 N ATOM 190 CA TRP A 14 -3.443 2.842 3.438 1.00 0.00 C ATOM 191 C TRP A 14 -4.886 3.005 2.976 1.00 0.00 C ATOM 192 O TRP A 14 -5.709 2.119 3.206 1.00 0.00 O ATOM 193 CB TRP A 14 -3.361 3.008 4.988 1.00 0.00 C ATOM 194 CG TRP A 14 -2.087 2.437 5.596 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.820 2.399 5.080 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.054 1.631 6.790 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.023 1.573 5.826 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.761 1.072 6.870 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.030 1.321 7.734 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.437 0.164 7.868 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.712 0.378 8.723 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.437 -0.203 8.777 1.00 0.00 C ATOM 0 HA TRP A 14 -3.116 1.836 3.174 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.429 4.067 5.236 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.222 2.519 5.443 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.494 2.944 4.206 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.957 1.364 5.637 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.002 1.792 7.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.559 -0.248 7.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.458 0.096 9.451 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.223 -0.945 9.532 1.00 0.00 H new ATOM 213 N SER A 15 -5.212 4.139 2.283 1.00 0.00 N ATOM 214 CA SER A 15 -6.461 4.432 1.597 1.00 0.00 C ATOM 215 C SER A 15 -6.413 3.964 0.145 1.00 0.00 C ATOM 216 O SER A 15 -7.385 4.114 -0.589 1.00 0.00 O ATOM 217 CB SER A 15 -6.825 5.944 1.694 1.00 0.00 C ATOM 218 OG SER A 15 -5.756 6.795 1.287 1.00 0.00 O ATOM 0 H SER A 15 -4.548 4.909 2.198 1.00 0.00 H new ATOM 0 HA SER A 15 -7.252 3.875 2.100 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.699 6.144 1.074 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.102 6.182 2.721 1.00 0.00 H new ATOM 0 HG SER A 15 -6.035 7.731 1.365 1.00 0.00 H new ATOM 224 N VAL A 16 -5.254 3.383 -0.287 1.00 0.00 N ATOM 225 CA VAL A 16 -5.002 2.840 -1.617 1.00 0.00 C ATOM 226 C VAL A 16 -5.280 1.356 -1.591 1.00 0.00 C ATOM 227 O VAL A 16 -5.914 0.849 -2.504 1.00 0.00 O ATOM 228 CB VAL A 16 -3.588 3.147 -2.125 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.386 2.673 -3.583 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.344 4.669 -2.026 1.00 0.00 C ATOM 0 H VAL A 16 -4.445 3.286 0.327 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.672 3.326 -2.326 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.872 2.606 -1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.372 2.909 -3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.544 1.596 -3.641 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.100 3.179 -4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.341 4.901 -2.385 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.078 5.196 -2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.440 4.986 -0.988 1.00 0.00 H new ATOM 240 N CYS A 17 -4.862 0.625 -0.514 1.00 0.00 N ATOM 241 CA CYS A 17 -5.159 -0.789 -0.267 1.00 0.00 C ATOM 242 C CYS A 17 -6.592 -1.076 0.189 1.00 0.00 C ATOM 243 O CYS A 17 -7.006 -2.233 0.232 1.00 0.00 O ATOM 244 CB CYS A 17 -4.139 -1.394 0.744 1.00 0.00 C ATOM 245 SG CYS A 17 -2.692 -2.104 -0.102 1.00 0.00 S ATOM 0 H CYS A 17 -4.289 1.036 0.223 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.061 -1.274 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.811 -0.620 1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.629 -2.166 1.337 1.00 0.00 H new ATOM 250 N GLN A 18 -7.389 -0.015 0.498 1.00 0.00 N ATOM 251 CA GLN A 18 -8.781 -0.054 0.887 1.00 0.00 C ATOM 252 C GLN A 18 -9.688 0.039 -0.324 1.00 0.00 C ATOM 253 O GLN A 18 -10.582 -0.783 -0.519 1.00 0.00 O ATOM 254 CB GLN A 18 -9.047 1.131 1.849 1.00 0.00 C ATOM 255 CG GLN A 18 -10.234 0.936 2.803 1.00 0.00 C ATOM 256 CD GLN A 18 -11.604 1.121 2.141 1.00 0.00 C ATOM 257 OE1 GLN A 18 -12.382 0.167 2.034 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.895 2.382 1.702 1.00 0.00 N ATOM 0 H GLN A 18 -7.029 0.939 0.473 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.995 -1.001 1.383 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.149 1.308 2.441 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.220 2.029 1.256 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.181 -0.065 3.232 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.143 1.642 3.629 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.213 3.132 1.817 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -12.794 2.573 1.259 1.00 0.00 H new ATOM 267 N ARG A 19 -9.445 1.088 -1.158 1.00 0.00 N ATOM 268 CA ARG A 19 -10.191 1.496 -2.346 1.00 0.00 C ATOM 269 C ARG A 19 -9.924 0.656 -3.589 1.00 0.00 C ATOM 270 O ARG A 19 -10.703 0.699 -4.541 1.00 0.00 O ATOM 271 CB ARG A 19 -9.896 2.983 -2.675 1.00 0.00 C ATOM 272 CG ARG A 19 -10.499 3.958 -1.642 1.00 0.00 C ATOM 273 CD ARG A 19 -11.667 4.799 -2.188 1.00 0.00 C ATOM 274 NE ARG A 19 -12.776 3.903 -2.680 1.00 0.00 N ATOM 275 CZ ARG A 19 -13.794 3.426 -1.895 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.890 3.766 -0.578 1.00 0.00 N ATOM 277 NH2 ARG A 19 -14.728 2.589 -2.437 1.00 0.00 N ATOM 0 H ARG A 19 -8.655 1.710 -0.988 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.239 1.343 -2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.817 3.132 -2.721 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.293 3.217 -3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.845 3.389 -0.779 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.715 4.628 -1.288 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.044 5.459 -1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.317 5.435 -3.001 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.768 3.634 -3.664 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.197 4.386 -0.160 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.655 3.400 -0.011 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.665 2.323 -3.420 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.488 2.230 -1.859 1.00 0.00 H new ATOM 291 N LEU A 20 -8.816 -0.139 -3.595 1.00 0.00 N ATOM 292 CA LEU A 20 -8.443 -1.110 -4.618 1.00 0.00 C ATOM 293 C LEU A 20 -9.043 -2.449 -4.266 1.00 0.00 C ATOM 294 O LEU A 20 -9.874 -2.985 -4.996 1.00 0.00 O ATOM 295 CB LEU A 20 -6.902 -1.263 -4.732 1.00 0.00 C ATOM 296 CG LEU A 20 -6.224 -0.364 -5.791 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.353 -0.963 -7.204 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.648 1.117 -5.774 1.00 0.00 C ATOM 0 H LEU A 20 -8.134 -0.103 -2.837 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.820 -0.753 -5.576 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.459 -1.047 -3.760 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.673 -2.303 -4.963 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.174 -0.352 -5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.865 -0.305 -7.924 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.878 -1.944 -7.228 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.407 -1.064 -7.461 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.114 1.657 -6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.721 1.190 -5.951 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.410 1.553 -4.804 1.00 0.00 H new ATOM 310 N HIS A 21 -8.595 -3.006 -3.107 1.00 0.00 N ATOM 311 CA HIS A 21 -8.963 -4.310 -2.597 1.00 0.00 C ATOM 312 C HIS A 21 -10.029 -4.138 -1.537 1.00 0.00 C ATOM 313 O HIS A 21 -11.152 -3.743 -1.849 1.00 0.00 O ATOM 314 CB HIS A 21 -7.710 -5.058 -2.073 1.00 0.00 C ATOM 315 CG HIS A 21 -6.661 -5.159 -3.146 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.726 -6.020 -4.221 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.554 -4.394 -3.352 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.659 -5.738 -5.011 1.00 0.00 C ATOM 319 NE2 HIS A 21 -4.920 -4.759 -4.525 1.00 0.00 N ATOM 0 H HIS A 21 -7.941 -2.519 -2.494 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.378 -4.927 -3.393 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.303 -4.534 -1.208 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -7.991 -6.056 -1.737 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.217 -3.610 -2.690 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.440 -6.256 -5.933 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.071 -4.360 -4.925 1.00 0.00 H new ATOM 327 N ASN A 22 -9.677 -4.441 -0.266 1.00 0.00 N ATOM 328 CA ASN A 22 -10.575 -4.445 0.875 1.00 0.00 C ATOM 329 C ASN A 22 -9.772 -4.880 2.078 1.00 0.00 C ATOM 330 O ASN A 22 -10.039 -5.921 2.679 1.00 0.00 O ATOM 331 CB ASN A 22 -11.909 -5.274 0.729 1.00 0.00 C ATOM 332 CG ASN A 22 -11.776 -6.710 0.165 1.00 0.00 C ATOM 333 OD1 ASN A 22 -10.687 -7.273 0.011 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.965 -7.312 -0.154 1.00 0.00 N ATOM 0 H ASN A 22 -8.722 -4.696 -0.015 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.956 -3.429 0.978 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.381 -5.336 1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.588 -4.716 0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.972 -8.259 -0.533 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.843 -6.813 -0.012 1.00 0.00 H new ATOM 341 N THR A 23 -8.755 -4.067 2.462 1.00 0.00 N ATOM 342 CA THR A 23 -7.933 -4.293 3.634 1.00 0.00 C ATOM 343 C THR A 23 -7.628 -2.905 4.158 1.00 0.00 C ATOM 344 O THR A 23 -8.126 -1.911 3.633 1.00 0.00 O ATOM 345 CB THR A 23 -6.717 -5.197 3.333 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.136 -5.764 4.499 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.610 -4.513 2.507 1.00 0.00 C ATOM 0 H THR A 23 -8.495 -3.228 1.944 1.00 0.00 H new ATOM 0 HA THR A 23 -8.432 -4.870 4.413 1.00 0.00 H new ATOM 0 HB THR A 23 -7.147 -5.994 2.726 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.374 -6.326 4.245 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.794 -5.216 2.340 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.016 -4.194 1.547 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.236 -3.644 3.049 1.00 0.00 H new ATOM 355 N SER A 24 -6.791 -2.811 5.221 1.00 0.00 N ATOM 356 CA SER A 24 -6.355 -1.559 5.818 1.00 0.00 C ATOM 357 C SER A 24 -4.851 -1.569 5.905 1.00 0.00 C ATOM 358 O SER A 24 -4.225 -0.517 5.799 1.00 0.00 O ATOM 359 CB SER A 24 -7.030 -1.200 7.179 1.00 0.00 C ATOM 360 OG SER A 24 -6.883 -2.193 8.192 1.00 0.00 O ATOM 0 H SER A 24 -6.401 -3.631 5.685 1.00 0.00 H new ATOM 0 HA SER A 24 -6.691 -0.755 5.163 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.609 -0.263 7.543 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.093 -1.027 7.009 1.00 0.00 H new ATOM 0 HG SER A 24 -7.330 -1.894 9.011 1.00 0.00 H new ATOM 366 N ARG A 25 -4.228 -2.775 6.067 1.00 0.00 N ATOM 367 CA ARG A 25 -2.804 -2.984 6.252 1.00 0.00 C ATOM 368 C ARG A 25 -2.218 -3.271 4.891 1.00 0.00 C ATOM 369 O ARG A 25 -2.636 -4.177 4.172 1.00 0.00 O ATOM 370 CB ARG A 25 -2.425 -4.099 7.272 1.00 0.00 C ATOM 371 CG ARG A 25 -3.343 -5.333 7.304 1.00 0.00 C ATOM 372 CD ARG A 25 -4.564 -5.141 8.223 1.00 0.00 C ATOM 373 NE ARG A 25 -5.828 -5.339 7.428 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.031 -5.701 7.976 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.151 -5.939 9.314 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.124 -5.819 7.166 1.00 0.00 N ATOM 0 H ARG A 25 -4.751 -3.651 6.068 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.389 -2.080 6.697 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.411 -4.433 7.053 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.408 -3.659 8.269 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.685 -5.553 6.293 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.771 -6.197 7.642 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.526 -5.852 9.049 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.550 -4.143 8.661 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.786 -5.195 6.419 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.338 -5.848 9.923 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.054 -6.208 9.705 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.039 -5.638 6.166 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.025 -6.088 7.561 1.00 0.00 H new ATOM 390 N GLY A 26 -1.252 -2.408 4.524 1.00 0.00 N ATOM 391 CA GLY A 26 -0.719 -2.307 3.193 1.00 0.00 C ATOM 392 C GLY A 26 0.118 -1.075 3.185 1.00 0.00 C ATOM 393 O GLY A 26 -0.397 0.040 3.143 1.00 0.00 O ATOM 0 H GLY A 26 -0.823 -1.753 5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.125 -3.185 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.519 -2.242 2.455 1.00 0.00 H new ATOM 397 N LYS A 27 1.459 -1.275 3.247 1.00 0.00 N ATOM 398 CA LYS A 27 2.491 -0.294 3.512 1.00 0.00 C ATOM 399 C LYS A 27 3.241 -0.095 2.220 1.00 0.00 C ATOM 400 O LYS A 27 2.633 -0.039 1.152 1.00 0.00 O ATOM 401 CB LYS A 27 3.457 -0.777 4.633 1.00 0.00 C ATOM 402 CG LYS A 27 2.746 -1.111 5.952 1.00 0.00 C ATOM 403 CD LYS A 27 3.723 -1.551 7.056 1.00 0.00 C ATOM 404 CE LYS A 27 3.062 -1.779 8.423 1.00 0.00 C ATOM 405 NZ LYS A 27 2.009 -2.819 8.353 1.00 0.00 N ATOM 0 H LYS A 27 1.855 -2.203 3.099 1.00 0.00 H new ATOM 0 HA LYS A 27 2.049 0.639 3.861 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.993 -1.660 4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.203 -0.004 4.817 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.189 -0.238 6.292 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.019 -1.904 5.778 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.216 -2.472 6.744 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.500 -0.794 7.162 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.819 -2.075 9.149 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.628 -0.844 8.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.619 -2.983 9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.249 -2.502 7.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.418 -3.703 7.989 1.00 0.00 H new ATOM 419 N CYS A 28 4.591 0.025 2.293 1.00 0.00 N ATOM 420 CA CYS A 28 5.424 0.194 1.130 1.00 0.00 C ATOM 421 C CYS A 28 6.805 -0.298 1.418 1.00 0.00 C ATOM 422 O CYS A 28 7.139 -0.666 2.543 1.00 0.00 O ATOM 423 CB CYS A 28 5.412 1.658 0.615 1.00 0.00 C ATOM 424 SG CYS A 28 5.808 3.014 1.756 1.00 0.00 S ATOM 0 H CYS A 28 5.109 0.004 3.172 1.00 0.00 H new ATOM 0 HA CYS A 28 5.014 -0.408 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.114 1.717 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.419 1.853 0.209 1.00 0.00 H new ATOM 429 N MET A 29 7.650 -0.296 0.348 1.00 0.00 N ATOM 430 CA MET A 29 9.034 -0.705 0.328 1.00 0.00 C ATOM 431 C MET A 29 9.890 0.540 0.410 1.00 0.00 C ATOM 432 O MET A 29 9.769 1.319 1.355 1.00 0.00 O ATOM 433 CB MET A 29 9.308 -1.601 -0.911 1.00 0.00 C ATOM 434 CG MET A 29 10.479 -2.583 -0.725 1.00 0.00 C ATOM 435 SD MET A 29 10.732 -3.689 -2.149 1.00 0.00 S ATOM 436 CE MET A 29 11.983 -4.723 -1.335 1.00 0.00 C ATOM 0 H MET A 29 7.335 0.017 -0.570 1.00 0.00 H new ATOM 0 HA MET A 29 9.289 -1.327 1.186 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.406 -2.167 -1.144 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.515 -0.963 -1.770 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.393 -2.017 -0.548 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.300 -3.185 0.166 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.312 -5.503 -2.021 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.836 -4.106 -1.051 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.553 -5.181 -0.444 1.00 0.00 H new ATOM 446 N ASN A 30 10.769 0.767 -0.598 1.00 0.00 N ATOM 447 CA ASN A 30 11.641 1.923 -0.734 1.00 0.00 C ATOM 448 C ASN A 30 10.962 3.111 -1.398 1.00 0.00 C ATOM 449 O ASN A 30 11.152 4.251 -0.978 1.00 0.00 O ATOM 450 CB ASN A 30 13.002 1.562 -1.413 1.00 0.00 C ATOM 451 CG ASN A 30 12.862 0.683 -2.675 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.659 -0.533 -2.577 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.005 1.318 -3.875 1.00 0.00 N ATOM 0 H ASN A 30 10.882 0.107 -1.367 1.00 0.00 H new ATOM 0 HA ASN A 30 11.870 2.243 0.282 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.518 2.484 -1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.631 1.043 -0.689 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.946 0.786 -4.744 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.171 2.324 -3.903 1.00 0.00 H new ATOM 460 N LYS A 31 10.175 2.852 -2.469 1.00 0.00 N ATOM 461 CA LYS A 31 9.657 3.874 -3.364 1.00 0.00 C ATOM 462 C LYS A 31 8.216 3.656 -3.774 1.00 0.00 C ATOM 463 O LYS A 31 7.652 4.561 -4.385 1.00 0.00 O ATOM 464 CB LYS A 31 10.484 3.957 -4.675 1.00 0.00 C ATOM 465 CG LYS A 31 11.891 4.555 -4.503 1.00 0.00 C ATOM 466 CD LYS A 31 12.756 4.470 -5.770 1.00 0.00 C ATOM 467 CE LYS A 31 12.285 5.381 -6.911 1.00 0.00 C ATOM 468 NZ LYS A 31 13.174 5.254 -8.088 1.00 0.00 N ATOM 0 H LYS A 31 9.887 1.908 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 31 9.730 4.794 -2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.577 2.956 -5.095 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.934 4.557 -5.400 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.799 5.600 -4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.400 4.036 -3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.784 4.728 -5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.765 3.439 -6.123 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.264 5.122 -7.191 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.269 6.417 -6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.836 5.879 -8.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.143 5.524 -7.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.169 4.269 -8.422 1.00 0.00 H new ATOM 482 N LYS A 32 7.569 2.488 -3.507 1.00 0.00 N ATOM 483 CA LYS A 32 6.268 2.209 -4.084 1.00 0.00 C ATOM 484 C LYS A 32 5.445 1.436 -3.103 1.00 0.00 C ATOM 485 O LYS A 32 5.974 0.665 -2.305 1.00 0.00 O ATOM 486 CB LYS A 32 6.326 1.479 -5.447 1.00 0.00 C ATOM 487 CG LYS A 32 6.734 0.001 -5.392 1.00 0.00 C ATOM 488 CD LYS A 32 6.890 -0.604 -6.789 1.00 0.00 C ATOM 489 CE LYS A 32 7.274 -2.091 -6.785 1.00 0.00 C ATOM 490 NZ LYS A 32 6.232 -2.920 -6.131 1.00 0.00 N ATOM 0 H LYS A 32 7.937 1.751 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 32 5.803 3.172 -4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.346 1.549 -5.918 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.028 2.007 -6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.674 -0.095 -4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.984 -0.561 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.954 -0.482 -7.333 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.650 -0.044 -7.334 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.422 -2.432 -7.810 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.223 -2.221 -6.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.464 -3.927 -6.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.192 -2.691 -5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.308 -2.724 -6.567 1.00 0.00 H new ATOM 517 N ARG A 34 2.600 -1.301 -1.679 1.00 0.00 N ATOM 518 CA ARG A 34 2.336 -2.716 -1.791 1.00 0.00 C ATOM 519 C ARG A 34 1.200 -2.965 -0.832 1.00 0.00 C ATOM 520 O ARG A 34 0.600 -2.018 -0.326 1.00 0.00 O ATOM 521 CB ARG A 34 3.599 -3.588 -1.550 1.00 0.00 C ATOM 522 CG ARG A 34 3.580 -4.888 -2.374 1.00 0.00 C ATOM 523 CD ARG A 34 4.951 -5.551 -2.574 1.00 0.00 C ATOM 524 NE ARG A 34 5.412 -6.163 -1.274 1.00 0.00 N ATOM 525 CZ ARG A 34 5.805 -7.469 -1.130 1.00 0.00 C ATOM 526 NH1 ARG A 34 5.765 -8.345 -2.176 1.00 0.00 N ATOM 527 NH2 ARG A 34 6.248 -7.906 0.084 1.00 0.00 N ATOM 0 HA ARG A 34 2.054 -3.011 -2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.489 -3.012 -1.805 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.671 -3.834 -0.490 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.917 -5.601 -1.884 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.151 -4.674 -3.353 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.886 -6.318 -3.346 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.676 -4.813 -2.918 1.00 0.00 H new ATOM 0 HE ARG A 34 5.433 -5.566 -0.447 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.437 -8.033 -3.090 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.063 -9.312 -2.043 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.285 -7.263 0.875 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.542 -8.876 0.201 1.00 0.00 H new ATOM 541 N CYS A 35 0.845 -4.252 -0.584 1.00 0.00 N ATOM 542 CA CYS A 35 -0.350 -4.625 0.136 1.00 0.00 C ATOM 543 C CYS A 35 0.032 -5.848 0.912 1.00 0.00 C ATOM 544 O CYS A 35 0.858 -6.654 0.486 1.00 0.00 O ATOM 545 CB CYS A 35 -1.579 -4.856 -0.792 1.00 0.00 C ATOM 546 SG CYS A 35 -3.112 -4.099 -0.169 1.00 0.00 S ATOM 0 H CYS A 35 1.401 -5.050 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.684 -3.821 0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.359 -4.452 -1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.736 -5.928 -0.914 1.00 0.00 H new ATOM 551 N TYR A 36 -0.558 -5.951 2.119 1.00 0.00 N ATOM 552 CA TYR A 36 -0.113 -6.814 3.189 1.00 0.00 C ATOM 553 C TYR A 36 -1.357 -7.311 3.876 1.00 0.00 C ATOM 554 O TYR A 36 -1.560 -7.093 5.068 1.00 0.00 O ATOM 555 CB TYR A 36 0.790 -6.011 4.176 1.00 0.00 C ATOM 556 CG TYR A 36 2.190 -5.840 3.645 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.961 -6.939 3.233 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.752 -4.555 3.574 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.258 -6.753 2.738 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.042 -4.361 3.072 1.00 0.00 C ATOM 561 CZ TYR A 36 4.799 -5.462 2.650 1.00 0.00 C ATOM 562 OH TYR A 36 6.104 -5.266 2.142 1.00 0.00 O ATOM 0 H TYR A 36 -1.386 -5.409 2.367 1.00 0.00 H new ATOM 0 HA TYR A 36 0.480 -7.649 2.817 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.348 -5.031 4.357 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.826 -6.526 5.136 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.551 -7.936 3.298 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.179 -3.704 3.912 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.842 -7.605 2.424 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.454 -3.365 3.010 1.00 0.00 H new ATOM 0 HH TYR A 36 6.318 -4.310 2.151 1.00 0.00 H new ATOM 572 N SER A 37 -2.224 -8.008 3.100 1.00 0.00 N ATOM 573 CA SER A 37 -3.489 -8.555 3.546 1.00 0.00 C ATOM 574 C SER A 37 -3.249 -9.996 4.028 1.00 0.00 C ATOM 575 O SER A 37 -2.856 -10.844 3.185 1.00 0.00 O ATOM 576 CB SER A 37 -4.548 -8.543 2.414 1.00 0.00 C ATOM 577 OG SER A 37 -5.833 -8.930 2.888 1.00 0.00 O ATOM 578 OXT SER A 37 -3.455 -10.257 5.244 1.00 0.00 O ATOM 0 H SER A 37 -2.037 -8.200 2.116 1.00 0.00 H new ATOM 0 HA SER A 37 -3.876 -7.938 4.357 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.606 -7.544 1.981 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.236 -9.218 1.617 1.00 0.00 H new ATOM 0 HG SER A 37 -6.475 -8.909 2.148 1.00 0.00 H new