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 Single : A 3 THR OG1 : rot -20:sc= 0.458 USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.92) 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 USER MOD Single : A 10 SER OG : rot -170:sc= -0.0106 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc=-0.00287 (180deg=-0.0846) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 21 HIS : no HD1:sc= -0.0495 X(o=-0.05,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.39) USER MOD Single : A 23 THR OG1 : rot 170:sc=-0.00967 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -0.0601 (180deg=-0.661) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.247 K(o=0.25,f=-0.26) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0991) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 0.154 -2.885 -6.012 1.00 0.00 N ATOM 36 CA THR A 3 -0.076 -1.495 -6.376 1.00 0.00 C ATOM 37 C THR A 3 1.204 -0.927 -6.975 1.00 0.00 C ATOM 38 O THR A 3 2.291 -1.456 -6.754 1.00 0.00 O ATOM 39 CB THR A 3 -0.534 -0.675 -5.167 1.00 0.00 C ATOM 40 OG1 THR A 3 0.068 -1.148 -3.972 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.060 -0.775 -5.004 1.00 0.00 C ATOM 0 HA THR A 3 -0.875 -1.442 -7.115 1.00 0.00 H new ATOM 0 HB THR A 3 -0.236 0.359 -5.342 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.387 -2.065 -4.107 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.373 -0.188 -4.141 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.548 -0.391 -5.900 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.343 -1.817 -4.855 1.00 0.00 H new ATOM 49 N ASN A 4 1.073 0.175 -7.760 1.00 0.00 N ATOM 50 CA ASN A 4 2.155 0.808 -8.487 1.00 0.00 C ATOM 51 C ASN A 4 2.011 2.307 -8.342 1.00 0.00 C ATOM 52 O ASN A 4 1.993 3.051 -9.322 1.00 0.00 O ATOM 53 CB ASN A 4 2.257 0.338 -9.978 1.00 0.00 C ATOM 54 CG ASN A 4 0.947 0.364 -10.801 1.00 0.00 C ATOM 55 OD1 ASN A 4 -0.099 0.878 -10.388 1.00 0.00 O ATOM 56 ND2 ASN A 4 1.039 -0.225 -12.034 1.00 0.00 N ATOM 0 H ASN A 4 0.178 0.645 -7.894 1.00 0.00 H new ATOM 0 HA ASN A 4 3.106 0.497 -8.054 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.990 0.966 -10.484 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.647 -0.680 -9.989 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.226 -0.251 -12.649 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.921 -0.638 -12.337 1.00 0.00 H new ATOM 63 N VAL A 5 1.939 2.772 -7.061 1.00 0.00 N ATOM 64 CA VAL A 5 1.889 4.167 -6.638 1.00 0.00 C ATOM 65 C VAL A 5 3.290 4.512 -6.148 1.00 0.00 C ATOM 66 O VAL A 5 4.227 3.751 -6.374 1.00 0.00 O ATOM 67 CB VAL A 5 0.798 4.400 -5.578 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.323 5.871 -5.565 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.400 3.477 -5.883 1.00 0.00 C ATOM 0 H VAL A 5 1.914 2.132 -6.267 1.00 0.00 H new ATOM 0 HA VAL A 5 1.610 4.827 -7.459 1.00 0.00 H new ATOM 0 HB VAL A 5 1.217 4.174 -4.597 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.447 5.998 -4.804 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.166 6.524 -5.340 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.086 6.130 -6.542 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.179 3.634 -5.137 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.793 3.707 -6.873 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.075 2.437 -5.854 1.00 0.00 H new ATOM 79 N SER A 6 3.467 5.670 -5.466 1.00 0.00 N ATOM 80 CA SER A 6 4.698 6.085 -4.813 1.00 0.00 C ATOM 81 C SER A 6 4.438 6.184 -3.331 1.00 0.00 C ATOM 82 O SER A 6 3.448 6.775 -2.904 1.00 0.00 O ATOM 83 CB SER A 6 5.308 7.396 -5.383 1.00 0.00 C ATOM 84 OG SER A 6 4.344 8.426 -5.582 1.00 0.00 O ATOM 0 H SER A 6 2.718 6.355 -5.361 1.00 0.00 H new ATOM 0 HA SER A 6 5.457 5.329 -5.015 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.079 7.756 -4.702 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.798 7.178 -6.332 1.00 0.00 H new ATOM 0 HG SER A 6 4.787 9.224 -5.939 1.00 0.00 H new ATOM 90 N CYS A 7 5.350 5.586 -2.522 1.00 0.00 N ATOM 91 CA CYS A 7 5.214 5.567 -1.070 1.00 0.00 C ATOM 92 C CYS A 7 6.584 5.642 -0.443 1.00 0.00 C ATOM 93 O CYS A 7 7.567 5.126 -0.969 1.00 0.00 O ATOM 94 CB CYS A 7 4.391 4.356 -0.567 1.00 0.00 C ATOM 95 SG CYS A 7 4.201 4.140 1.243 1.00 0.00 S ATOM 0 H CYS A 7 6.185 5.113 -2.867 1.00 0.00 H new ATOM 0 HA CYS A 7 4.643 6.442 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.394 4.426 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.850 3.451 -0.965 1.00 0.00 H new ATOM 100 N THR A 8 6.629 6.278 0.757 1.00 0.00 N ATOM 101 CA THR A 8 7.787 6.414 1.627 1.00 0.00 C ATOM 102 C THR A 8 7.389 5.969 3.029 1.00 0.00 C ATOM 103 O THR A 8 8.139 5.246 3.681 1.00 0.00 O ATOM 104 CB THR A 8 8.418 7.814 1.623 1.00 0.00 C ATOM 105 OG1 THR A 8 7.451 8.854 1.765 1.00 0.00 O ATOM 106 CG2 THR A 8 9.187 8.017 0.298 1.00 0.00 C ATOM 0 H THR A 8 5.802 6.729 1.149 1.00 0.00 H new ATOM 0 HA THR A 8 8.576 5.771 1.237 1.00 0.00 H new ATOM 0 HB THR A 8 9.089 7.873 2.480 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.903 9.724 1.758 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.638 9.009 0.287 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.969 7.262 0.212 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.497 7.923 -0.541 1.00 0.00 H new ATOM 114 N THR A 9 6.192 6.410 3.522 1.00 0.00 N ATOM 115 CA THR A 9 5.674 6.165 4.866 1.00 0.00 C ATOM 116 C THR A 9 4.503 5.206 4.798 1.00 0.00 C ATOM 117 O THR A 9 3.639 5.334 3.936 1.00 0.00 O ATOM 118 CB THR A 9 5.245 7.449 5.591 1.00 0.00 C ATOM 119 OG1 THR A 9 4.434 8.301 4.782 1.00 0.00 O ATOM 120 CG2 THR A 9 6.510 8.224 6.004 1.00 0.00 C ATOM 0 H THR A 9 5.552 6.966 2.955 1.00 0.00 H new ATOM 0 HA THR A 9 6.491 5.731 5.443 1.00 0.00 H new ATOM 0 HB THR A 9 4.648 7.153 6.454 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.189 9.101 5.293 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.223 9.140 6.521 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.114 7.606 6.668 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.089 8.475 5.115 1.00 0.00 H new ATOM 128 N SER A 10 4.425 4.258 5.776 1.00 0.00 N ATOM 129 CA SER A 10 3.367 3.269 5.952 1.00 0.00 C ATOM 130 C SER A 10 2.236 3.871 6.785 1.00 0.00 C ATOM 131 O SER A 10 2.097 3.603 7.977 1.00 0.00 O ATOM 132 CB SER A 10 3.944 1.958 6.577 1.00 0.00 C ATOM 133 OG SER A 10 2.999 0.895 6.677 1.00 0.00 O ATOM 0 H SER A 10 5.147 4.175 6.492 1.00 0.00 H new ATOM 0 HA SER A 10 2.950 2.995 4.983 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.789 1.623 5.976 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.330 2.182 7.572 1.00 0.00 H new ATOM 0 HG SER A 10 3.379 0.169 7.215 1.00 0.00 H new ATOM 139 N LYS A 11 1.411 4.709 6.105 1.00 0.00 N ATOM 140 CA LYS A 11 0.292 5.445 6.634 1.00 0.00 C ATOM 141 C LYS A 11 -0.352 6.106 5.434 1.00 0.00 C ATOM 142 O LYS A 11 -1.575 6.113 5.313 1.00 0.00 O ATOM 143 CB LYS A 11 0.678 6.509 7.705 1.00 0.00 C ATOM 144 CG LYS A 11 -0.493 7.280 8.347 1.00 0.00 C ATOM 145 CD LYS A 11 -1.573 6.391 8.993 1.00 0.00 C ATOM 146 CE LYS A 11 -2.641 7.178 9.772 1.00 0.00 C ATOM 147 NZ LYS A 11 -2.066 7.850 10.963 1.00 0.00 N ATOM 0 H LYS A 11 1.541 4.882 5.108 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.377 4.766 7.162 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.237 6.011 8.498 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.353 7.231 7.244 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.094 7.953 9.106 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.962 7.902 7.584 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.062 5.806 8.214 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.092 5.684 9.668 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.094 7.922 9.117 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.436 6.501 10.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.834 8.227 11.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.510 7.165 11.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.450 8.630 10.658 1.00 0.00 H new ATOM 161 N GLU A 12 0.491 6.677 4.514 1.00 0.00 N ATOM 162 CA GLU A 12 0.211 7.401 3.279 1.00 0.00 C ATOM 163 C GLU A 12 -0.752 6.784 2.265 1.00 0.00 C ATOM 164 O GLU A 12 -1.601 7.464 1.689 1.00 0.00 O ATOM 165 CB GLU A 12 1.570 7.593 2.553 1.00 0.00 C ATOM 166 CG GLU A 12 1.626 8.770 1.565 1.00 0.00 C ATOM 167 CD GLU A 12 2.247 8.331 0.237 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.617 7.488 -0.457 1.00 0.00 O ATOM 169 OE2 GLU A 12 3.352 8.833 -0.101 1.00 0.00 O ATOM 0 H GLU A 12 1.499 6.619 4.662 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.299 8.306 3.610 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.348 7.733 3.304 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.808 6.676 2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.621 9.155 1.393 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.210 9.584 1.994 1.00 0.00 H new ATOM 189 N TRP A 14 -2.743 3.880 2.531 1.00 0.00 N ATOM 190 CA TRP A 14 -3.626 2.965 3.248 1.00 0.00 C ATOM 191 C TRP A 14 -5.079 3.069 2.818 1.00 0.00 C ATOM 192 O TRP A 14 -5.849 2.136 3.043 1.00 0.00 O ATOM 193 CB TRP A 14 -3.496 3.140 4.793 1.00 0.00 C ATOM 194 CG TRP A 14 -2.201 2.560 5.357 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.986 2.405 4.745 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.085 1.913 6.638 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.147 1.665 5.526 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.796 1.340 6.691 1.00 0.00 C ATOM 199 CE3 TRP A 14 -2.982 1.761 7.693 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.394 0.579 7.782 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.585 0.973 8.783 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.314 0.378 8.816 1.00 0.00 C ATOM 0 HA TRP A 14 -3.293 1.962 2.980 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.548 4.201 5.038 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.344 2.659 5.279 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.728 2.812 3.779 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.807 1.397 5.284 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.952 2.235 7.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.598 0.156 7.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.266 0.822 9.608 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.042 -0.246 9.655 1.00 0.00 H new ATOM 213 N SER A 15 -5.483 4.198 2.161 1.00 0.00 N ATOM 214 CA SER A 15 -6.773 4.427 1.529 1.00 0.00 C ATOM 215 C SER A 15 -6.758 3.982 0.074 1.00 0.00 C ATOM 216 O SER A 15 -7.767 4.076 -0.622 1.00 0.00 O ATOM 217 CB SER A 15 -7.230 5.912 1.667 1.00 0.00 C ATOM 218 OG SER A 15 -6.262 6.844 1.188 1.00 0.00 O ATOM 0 H SER A 15 -4.865 5.004 2.066 1.00 0.00 H new ATOM 0 HA SER A 15 -7.507 3.817 2.056 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.162 6.051 1.119 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.442 6.124 2.715 1.00 0.00 H new ATOM 0 HG SER A 15 -6.603 7.756 1.298 1.00 0.00 H new ATOM 224 N VAL A 16 -5.587 3.467 -0.405 1.00 0.00 N ATOM 225 CA VAL A 16 -5.366 2.951 -1.745 1.00 0.00 C ATOM 226 C VAL A 16 -5.557 1.444 -1.739 1.00 0.00 C ATOM 227 O VAL A 16 -6.174 0.899 -2.648 1.00 0.00 O ATOM 228 CB VAL A 16 -3.994 3.341 -2.303 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.833 2.884 -3.771 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.830 4.874 -2.195 1.00 0.00 C ATOM 0 H VAL A 16 -4.750 3.408 0.176 1.00 0.00 H new ATOM 0 HA VAL A 16 -6.099 3.405 -2.412 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.219 2.842 -1.721 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.849 3.176 -4.137 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.934 1.800 -3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.602 3.353 -4.385 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.856 5.164 -2.589 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.615 5.365 -2.769 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.903 5.175 -1.150 1.00 0.00 H new ATOM 240 N CYS A 17 -5.040 0.740 -0.683 1.00 0.00 N ATOM 241 CA CYS A 17 -5.170 -0.702 -0.462 1.00 0.00 C ATOM 242 C CYS A 17 -6.482 -1.111 0.196 1.00 0.00 C ATOM 243 O CYS A 17 -6.760 -2.300 0.336 1.00 0.00 O ATOM 244 CB CYS A 17 -3.972 -1.250 0.367 1.00 0.00 C ATOM 245 SG CYS A 17 -2.603 -1.736 -0.717 1.00 0.00 S ATOM 0 H CYS A 17 -4.504 1.198 0.054 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.167 -1.147 -1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.632 -0.489 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.295 -2.107 0.958 1.00 0.00 H new ATOM 250 N GLN A 18 -7.329 -0.124 0.594 1.00 0.00 N ATOM 251 CA GLN A 18 -8.661 -0.281 1.127 1.00 0.00 C ATOM 252 C GLN A 18 -9.698 -0.283 0.025 1.00 0.00 C ATOM 253 O GLN A 18 -10.611 -1.110 0.013 1.00 0.00 O ATOM 254 CB GLN A 18 -8.924 0.865 2.133 1.00 0.00 C ATOM 255 CG GLN A 18 -10.314 0.858 2.781 1.00 0.00 C ATOM 256 CD GLN A 18 -10.351 1.832 3.963 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.481 2.699 4.111 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.399 1.669 4.828 1.00 0.00 N ATOM 0 H GLN A 18 -7.058 0.858 0.537 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.738 -1.243 1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.173 0.815 2.921 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.784 1.817 1.620 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.068 1.139 2.045 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.560 -0.148 3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.090 0.938 4.660 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.489 2.279 5.641 1.00 0.00 H new ATOM 267 N ARG A 19 -9.571 0.684 -0.926 1.00 0.00 N ATOM 268 CA ARG A 19 -10.513 0.963 -1.998 1.00 0.00 C ATOM 269 C ARG A 19 -10.244 0.167 -3.268 1.00 0.00 C ATOM 270 O ARG A 19 -11.091 0.127 -4.158 1.00 0.00 O ATOM 271 CB ARG A 19 -10.584 2.478 -2.295 1.00 0.00 C ATOM 272 CG ARG A 19 -11.060 3.255 -1.052 1.00 0.00 C ATOM 273 CD ARG A 19 -11.494 4.693 -1.352 1.00 0.00 C ATOM 274 NE ARG A 19 -10.307 5.520 -1.763 1.00 0.00 N ATOM 275 CZ ARG A 19 -10.386 6.869 -1.983 1.00 0.00 C ATOM 276 NH1 ARG A 19 -11.576 7.530 -1.866 1.00 0.00 N ATOM 277 NH2 ARG A 19 -9.263 7.566 -2.322 1.00 0.00 N ATOM 0 H ARG A 19 -8.764 1.308 -0.949 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.486 0.631 -1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.603 2.840 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.265 2.659 -3.126 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.895 2.720 -0.598 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.256 3.274 -0.317 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.241 4.697 -2.146 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.963 5.130 -0.471 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.406 5.057 -1.883 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.421 7.018 -1.612 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.620 8.535 -2.033 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.370 7.082 -2.411 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.317 8.571 -2.487 1.00 0.00 H new ATOM 291 N LEU A 20 -9.055 -0.502 -3.371 1.00 0.00 N ATOM 292 CA LEU A 20 -8.671 -1.418 -4.433 1.00 0.00 C ATOM 293 C LEU A 20 -9.079 -2.836 -4.075 1.00 0.00 C ATOM 294 O LEU A 20 -9.671 -3.539 -4.892 1.00 0.00 O ATOM 295 CB LEU A 20 -7.145 -1.346 -4.716 1.00 0.00 C ATOM 296 CG LEU A 20 -6.593 -2.266 -5.836 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.268 -2.059 -7.207 1.00 0.00 C ATOM 298 CD2 LEU A 20 -5.068 -2.112 -5.963 1.00 0.00 C ATOM 0 H LEU A 20 -8.321 -0.395 -2.671 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.192 -1.119 -5.342 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.896 -0.316 -4.970 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.617 -1.583 -3.792 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.836 -3.283 -5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.827 -2.739 -7.936 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.336 -2.262 -7.121 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.119 -1.030 -7.534 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.701 -2.766 -6.754 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.826 -1.077 -6.206 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.595 -2.383 -5.019 1.00 0.00 H new ATOM 310 N HIS A 21 -8.749 -3.281 -2.827 1.00 0.00 N ATOM 311 CA HIS A 21 -8.975 -4.619 -2.328 1.00 0.00 C ATOM 312 C HIS A 21 -10.068 -4.531 -1.286 1.00 0.00 C ATOM 313 O HIS A 21 -11.206 -4.194 -1.609 1.00 0.00 O ATOM 314 CB HIS A 21 -7.664 -5.239 -1.769 1.00 0.00 C ATOM 315 CG HIS A 21 -6.619 -5.421 -2.841 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.566 -6.500 -3.698 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.580 -4.617 -3.201 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.501 -6.302 -4.516 1.00 0.00 C ATOM 319 NE2 HIS A 21 -4.872 -5.173 -4.253 1.00 0.00 N ATOM 0 H HIS A 21 -8.304 -2.675 -2.137 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.291 -5.286 -3.130 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.267 -4.598 -0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -7.886 -6.204 -1.312 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.341 -3.675 -2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.203 -6.990 -5.293 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.048 -4.794 -4.720 1.00 0.00 H new ATOM 327 N ASN A 22 -9.735 -4.857 -0.016 1.00 0.00 N ATOM 328 CA ASN A 22 -10.695 -5.019 1.060 1.00 0.00 C ATOM 329 C ASN A 22 -9.931 -5.209 2.351 1.00 0.00 C ATOM 330 O ASN A 22 -10.118 -6.196 3.059 1.00 0.00 O ATOM 331 CB ASN A 22 -11.764 -6.156 0.830 1.00 0.00 C ATOM 332 CG ASN A 22 -11.185 -7.489 0.296 1.00 0.00 C ATOM 333 OD1 ASN A 22 -10.484 -8.215 1.010 1.00 0.00 O ATOM 334 ND2 ASN A 22 -11.509 -7.807 -0.995 1.00 0.00 N ATOM 0 H ASN A 22 -8.771 -5.014 0.278 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.299 -4.112 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.277 -6.350 1.772 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.514 -5.794 0.127 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.169 -8.676 -1.407 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.091 -7.175 -1.545 1.00 0.00 H new ATOM 341 N THR A 23 -9.056 -4.234 2.712 1.00 0.00 N ATOM 342 CA THR A 23 -8.330 -4.251 3.969 1.00 0.00 C ATOM 343 C THR A 23 -8.237 -2.794 4.380 1.00 0.00 C ATOM 344 O THR A 23 -9.076 -2.000 3.959 1.00 0.00 O ATOM 345 CB THR A 23 -7.027 -5.062 3.888 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.551 -5.422 5.177 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.908 -4.425 3.027 1.00 0.00 C ATOM 0 H THR A 23 -8.848 -3.424 2.128 1.00 0.00 H new ATOM 0 HA THR A 23 -8.833 -4.798 4.766 1.00 0.00 H new ATOM 0 HB THR A 23 -7.305 -5.970 3.353 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.819 -6.067 5.087 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.031 -5.073 3.033 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.262 -4.303 2.003 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.643 -3.451 3.438 1.00 0.00 H new ATOM 355 N SER A 24 -7.255 -2.386 5.228 1.00 0.00 N ATOM 356 CA SER A 24 -7.041 -0.988 5.569 1.00 0.00 C ATOM 357 C SER A 24 -5.572 -0.702 5.754 1.00 0.00 C ATOM 358 O SER A 24 -5.213 0.442 6.012 1.00 0.00 O ATOM 359 CB SER A 24 -7.867 -0.481 6.793 1.00 0.00 C ATOM 360 OG SER A 24 -7.721 -1.309 7.945 1.00 0.00 O ATOM 0 H SER A 24 -6.604 -3.026 5.682 1.00 0.00 H new ATOM 0 HA SER A 24 -7.419 -0.422 4.717 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.555 0.534 7.040 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.921 -0.432 6.518 1.00 0.00 H new ATOM 0 HG SER A 24 -8.257 -0.945 8.680 1.00 0.00 H new ATOM 366 N ARG A 25 -4.686 -1.728 5.640 1.00 0.00 N ATOM 367 CA ARG A 25 -3.261 -1.624 5.878 1.00 0.00 C ATOM 368 C ARG A 25 -2.537 -1.942 4.601 1.00 0.00 C ATOM 369 O ARG A 25 -3.126 -2.026 3.525 1.00 0.00 O ATOM 370 CB ARG A 25 -2.715 -2.390 7.125 1.00 0.00 C ATOM 371 CG ARG A 25 -2.650 -3.927 7.084 1.00 0.00 C ATOM 372 CD ARG A 25 -4.024 -4.560 6.879 1.00 0.00 C ATOM 373 NE ARG A 25 -3.915 -6.061 6.870 1.00 0.00 N ATOM 374 CZ ARG A 25 -4.044 -6.845 7.987 1.00 0.00 C ATOM 375 NH1 ARG A 25 -4.252 -6.291 9.216 1.00 0.00 N ATOM 376 NH2 ARG A 25 -3.963 -8.202 7.865 1.00 0.00 N ATOM 0 H ARG A 25 -4.975 -2.669 5.371 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.058 -0.593 6.166 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.708 -2.023 7.322 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.330 -2.109 7.980 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.985 -4.239 6.279 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.218 -4.295 8.015 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.699 -4.243 7.674 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.454 -4.215 5.939 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.734 -6.523 5.979 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.314 -5.278 9.315 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.346 -6.890 10.036 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.808 -8.623 6.949 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.058 -8.795 8.690 1.00 0.00 H new ATOM 390 N GLY A 26 -1.204 -2.080 4.720 1.00 0.00 N ATOM 391 CA GLY A 26 -0.276 -2.105 3.629 1.00 0.00 C ATOM 392 C GLY A 26 0.991 -1.608 4.239 1.00 0.00 C ATOM 393 O GLY A 26 1.009 -1.095 5.355 1.00 0.00 O ATOM 0 H GLY A 26 -0.748 -2.180 5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.159 -3.110 3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.604 -1.467 2.808 1.00 0.00 H new ATOM 397 N LYS A 27 2.105 -1.761 3.499 1.00 0.00 N ATOM 398 CA LYS A 27 3.404 -1.223 3.816 1.00 0.00 C ATOM 399 C LYS A 27 3.934 -0.897 2.455 1.00 0.00 C ATOM 400 O LYS A 27 3.351 -1.281 1.444 1.00 0.00 O ATOM 401 CB LYS A 27 4.379 -2.193 4.554 1.00 0.00 C ATOM 402 CG LYS A 27 3.842 -2.736 5.894 1.00 0.00 C ATOM 403 CD LYS A 27 4.808 -3.654 6.665 1.00 0.00 C ATOM 404 CE LYS A 27 5.793 -2.935 7.604 1.00 0.00 C ATOM 405 NZ LYS A 27 6.804 -2.139 6.871 1.00 0.00 N ATOM 0 H LYS A 27 2.104 -2.291 2.627 1.00 0.00 H new ATOM 0 HA LYS A 27 3.321 -0.393 4.518 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.601 -3.034 3.898 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.320 -1.674 4.737 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.582 -1.891 6.532 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.920 -3.285 5.702 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.221 -4.359 7.253 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.380 -4.238 5.944 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.237 -2.280 8.274 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.299 -3.673 8.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.620 -1.960 7.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.116 -2.665 6.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.386 -1.233 6.578 1.00 0.00 H new ATOM 419 N CYS A 28 5.077 -0.187 2.390 1.00 0.00 N ATOM 420 CA CYS A 28 5.750 0.105 1.148 1.00 0.00 C ATOM 421 C CYS A 28 7.209 -0.174 1.325 1.00 0.00 C ATOM 422 O CYS A 28 7.672 -0.487 2.422 1.00 0.00 O ATOM 423 CB CYS A 28 5.447 1.542 0.667 1.00 0.00 C ATOM 424 SG CYS A 28 5.706 2.913 1.820 1.00 0.00 S ATOM 0 H CYS A 28 5.547 0.194 3.212 1.00 0.00 H new ATOM 0 HA CYS A 28 5.377 -0.540 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.058 1.732 -0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.406 1.571 0.346 1.00 0.00 H new ATOM 429 N MET A 29 7.967 -0.080 0.196 1.00 0.00 N ATOM 430 CA MET A 29 9.354 -0.468 0.064 1.00 0.00 C ATOM 431 C MET A 29 10.181 0.794 0.172 1.00 0.00 C ATOM 432 O MET A 29 10.080 1.500 1.175 1.00 0.00 O ATOM 433 CB MET A 29 9.530 -1.327 -1.220 1.00 0.00 C ATOM 434 CG MET A 29 10.509 -2.516 -1.099 1.00 0.00 C ATOM 435 SD MET A 29 12.250 -2.095 -0.760 1.00 0.00 S ATOM 436 CE MET A 29 12.973 -3.603 -1.471 1.00 0.00 C ATOM 0 H MET A 29 7.585 0.289 -0.675 1.00 0.00 H new ATOM 0 HA MET A 29 9.711 -1.125 0.857 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.554 -1.712 -1.515 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.873 -0.678 -2.026 1.00 0.00 H new ATOM 0 HG2 MET A 29 10.154 -3.172 -0.304 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.469 -3.088 -2.026 1.00 0.00 H new ATOM 0 HE1 MET A 29 14.058 -3.567 -1.374 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.590 -4.475 -0.941 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.705 -3.673 -2.525 1.00 0.00 H new ATOM 446 N ASN A 30 11.003 1.133 -0.852 1.00 0.00 N ATOM 447 CA ASN A 30 11.773 2.366 -0.915 1.00 0.00 C ATOM 448 C ASN A 30 10.976 3.529 -1.489 1.00 0.00 C ATOM 449 O ASN A 30 11.051 4.649 -0.987 1.00 0.00 O ATOM 450 CB ASN A 30 13.166 2.188 -1.611 1.00 0.00 C ATOM 451 CG ASN A 30 13.112 1.619 -3.045 1.00 0.00 C ATOM 452 OD1 ASN A 30 13.132 2.379 -4.020 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.067 0.257 -3.158 1.00 0.00 N ATOM 0 H ASN A 30 11.141 0.534 -1.666 1.00 0.00 H new ATOM 0 HA ASN A 30 11.991 2.628 0.120 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.667 3.155 -1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.780 1.528 -0.998 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.048 -0.178 -4.080 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.052 -0.324 -2.320 1.00 0.00 H new ATOM 460 N LYS A 31 10.221 3.268 -2.586 1.00 0.00 N ATOM 461 CA LYS A 31 9.634 4.284 -3.437 1.00 0.00 C ATOM 462 C LYS A 31 8.289 3.908 -3.998 1.00 0.00 C ATOM 463 O LYS A 31 7.765 4.682 -4.797 1.00 0.00 O ATOM 464 CB LYS A 31 10.555 4.630 -4.643 1.00 0.00 C ATOM 465 CG LYS A 31 11.717 5.564 -4.282 1.00 0.00 C ATOM 466 CD LYS A 31 11.264 6.981 -3.902 1.00 0.00 C ATOM 467 CE LYS A 31 12.429 7.955 -3.694 1.00 0.00 C ATOM 468 NZ LYS A 31 11.923 9.309 -3.365 1.00 0.00 N ATOM 0 H LYS A 31 10.010 2.318 -2.893 1.00 0.00 H new ATOM 0 HA LYS A 31 9.513 5.142 -2.776 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.958 3.706 -5.058 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.955 5.096 -5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.275 5.133 -3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.402 5.624 -5.128 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.611 7.368 -4.684 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.672 6.933 -2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.072 7.596 -2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.040 7.998 -4.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.726 9.956 -3.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.328 9.656 -4.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.359 9.266 -2.492 1.00 0.00 H new ATOM 482 N LYS A 32 7.671 2.749 -3.648 1.00 0.00 N ATOM 483 CA LYS A 32 6.404 2.394 -4.251 1.00 0.00 C ATOM 484 C LYS A 32 5.548 1.685 -3.263 1.00 0.00 C ATOM 485 O LYS A 32 6.052 0.996 -2.382 1.00 0.00 O ATOM 486 CB LYS A 32 6.535 1.586 -5.555 1.00 0.00 C ATOM 487 CG LYS A 32 6.979 0.123 -5.420 1.00 0.00 C ATOM 488 CD LYS A 32 7.227 -0.499 -6.798 1.00 0.00 C ATOM 489 CE LYS A 32 7.516 -2.006 -6.762 1.00 0.00 C ATOM 490 NZ LYS A 32 6.341 -2.771 -6.274 1.00 0.00 N ATOM 0 H LYS A 32 8.033 2.078 -2.971 1.00 0.00 H new ATOM 0 HA LYS A 32 5.927 3.330 -4.541 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.571 1.603 -6.064 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.246 2.099 -6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.889 0.068 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.215 -0.446 -4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.355 -0.322 -7.427 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.068 0.010 -7.269 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.787 -2.350 -7.760 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.372 -2.199 -6.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.511 -3.789 -6.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.192 -2.571 -5.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.496 -2.490 -6.811 1.00 0.00 H new ATOM 517 N ARG A 34 2.836 -1.017 -1.736 1.00 0.00 N ATOM 518 CA ARG A 34 2.678 -2.453 -1.718 1.00 0.00 C ATOM 519 C ARG A 34 1.415 -2.694 -0.928 1.00 0.00 C ATOM 520 O ARG A 34 0.817 -1.753 -0.402 1.00 0.00 O ATOM 521 CB ARG A 34 3.932 -3.151 -1.134 1.00 0.00 C ATOM 522 CG ARG A 34 4.467 -4.291 -2.012 1.00 0.00 C ATOM 523 CD ARG A 34 5.860 -4.722 -1.545 1.00 0.00 C ATOM 524 NE ARG A 34 6.385 -5.802 -2.449 1.00 0.00 N ATOM 525 CZ ARG A 34 7.633 -6.342 -2.286 1.00 0.00 C ATOM 526 NH1 ARG A 34 8.479 -5.860 -1.328 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.038 -7.375 -3.081 1.00 0.00 N ATOM 0 HA ARG A 34 2.586 -2.884 -2.715 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.719 -2.410 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.691 -3.546 -0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.785 -5.140 -1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.510 -3.967 -3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.537 -3.868 -1.552 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.814 -5.084 -0.518 1.00 0.00 H new ATOM 0 HE ARG A 34 5.794 -6.143 -3.207 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.183 -5.091 -0.726 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.407 -6.269 -1.214 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.411 -7.744 -3.796 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.967 -7.778 -2.960 1.00 0.00 H new ATOM 541 N CYS A 35 0.953 -3.967 -0.863 1.00 0.00 N ATOM 542 CA CYS A 35 -0.366 -4.301 -0.388 1.00 0.00 C ATOM 543 C CYS A 35 -0.219 -5.597 0.337 1.00 0.00 C ATOM 544 O CYS A 35 0.462 -6.519 -0.111 1.00 0.00 O ATOM 545 CB CYS A 35 -1.406 -4.381 -1.537 1.00 0.00 C ATOM 546 SG CYS A 35 -3.026 -3.690 -1.095 1.00 0.00 S ATOM 0 H CYS A 35 1.505 -4.777 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.754 -3.524 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.018 -3.850 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.532 -5.423 -1.831 1.00 0.00 H new ATOM 551 N TYR A 36 -0.862 -5.641 1.518 1.00 0.00 N ATOM 552 CA TYR A 36 -0.696 -6.663 2.525 1.00 0.00 C ATOM 553 C TYR A 36 -2.065 -6.828 3.132 1.00 0.00 C ATOM 554 O TYR A 36 -2.434 -6.117 4.064 1.00 0.00 O ATOM 555 CB TYR A 36 0.323 -6.231 3.617 1.00 0.00 C ATOM 556 CG TYR A 36 1.742 -6.270 3.109 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.480 -7.465 3.086 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.366 -5.086 2.682 1.00 0.00 C ATOM 559 CE1 TYR A 36 3.823 -7.464 2.680 1.00 0.00 C ATOM 560 CE2 TYR A 36 3.705 -5.075 2.285 1.00 0.00 C ATOM 561 CZ TYR A 36 4.441 -6.266 2.286 1.00 0.00 C ATOM 562 OH TYR A 36 5.798 -6.261 1.895 1.00 0.00 O ATOM 0 H TYR A 36 -1.537 -4.927 1.792 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.308 -7.586 2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.086 -5.222 3.956 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.229 -6.888 4.482 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.010 -8.391 3.383 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.800 -4.167 2.660 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.383 -8.387 2.670 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.171 -4.150 1.978 1.00 0.00 H new ATOM 0 HH TYR A 36 6.065 -5.350 1.652 1.00 0.00 H new ATOM 572 N SER A 37 -2.849 -7.788 2.583 1.00 0.00 N ATOM 573 CA SER A 37 -4.203 -8.100 2.990 1.00 0.00 C ATOM 574 C SER A 37 -4.144 -9.474 3.675 1.00 0.00 C ATOM 575 O SER A 37 -3.800 -9.505 4.887 1.00 0.00 O ATOM 576 CB SER A 37 -5.176 -8.095 1.781 1.00 0.00 C ATOM 577 OG SER A 37 -6.516 -8.385 2.165 1.00 0.00 O ATOM 578 OXT SER A 37 -4.402 -10.502 2.995 1.00 0.00 O ATOM 0 H SER A 37 -2.524 -8.378 1.817 1.00 0.00 H new ATOM 0 HA SER A 37 -4.590 -7.346 3.676 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.143 -7.120 1.295 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.844 -8.829 1.047 1.00 0.00 H new ATOM 0 HG SER A 37 -7.094 -8.370 1.374 1.00 0.00 H new