USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=14 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 175:sc= 0.57 USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot -130:sc= 0.0142 USER MOD Set 2.3: A 11 LYS NZ :NH3+ -179:sc= 0.0133 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -35:sc= 0.0489 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 10 SER OG : rot -9:sc= 0.0861 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-2.6!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.532 F(o=0,f=0.53) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 169:sc= 0 (180deg=-0.176) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.274 F(o=-1.2,f=-0.27) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 -0.265 -3.344 -5.125 1.00 0.00 N ATOM 36 CA THR A 3 -0.430 -2.087 -5.828 1.00 0.00 C ATOM 37 C THR A 3 0.912 -1.743 -6.460 1.00 0.00 C ATOM 38 O THR A 3 1.925 -2.382 -6.181 1.00 0.00 O ATOM 39 CB THR A 3 -0.935 -0.974 -4.901 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.105 -0.788 -3.762 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.337 -1.340 -4.386 1.00 0.00 C ATOM 0 HA THR A 3 -1.193 -2.184 -6.600 1.00 0.00 H new ATOM 0 HB THR A 3 -0.937 -0.055 -5.488 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.257 -1.653 -3.476 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.700 -0.551 -3.727 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.018 -1.449 -5.230 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.289 -2.280 -3.836 1.00 0.00 H new ATOM 49 N ASN A 4 0.930 -0.700 -7.326 1.00 0.00 N ATOM 50 CA ASN A 4 2.110 -0.241 -8.020 1.00 0.00 C ATOM 51 C ASN A 4 1.972 1.255 -8.167 1.00 0.00 C ATOM 52 O ASN A 4 2.134 1.812 -9.252 1.00 0.00 O ATOM 53 CB ASN A 4 2.364 -0.982 -9.375 1.00 0.00 C ATOM 54 CG ASN A 4 1.093 -1.207 -10.224 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.373 -2.192 -10.021 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.837 -0.280 -11.196 1.00 0.00 N ATOM 0 H ASN A 4 0.096 -0.158 -7.551 1.00 0.00 H new ATOM 0 HA ASN A 4 3.003 -0.480 -7.443 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.081 -0.407 -9.961 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.824 -1.948 -9.167 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.019 -0.383 -11.796 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.464 0.515 -11.321 1.00 0.00 H new ATOM 63 N VAL A 5 1.713 1.949 -7.018 1.00 0.00 N ATOM 64 CA VAL A 5 1.725 3.405 -6.863 1.00 0.00 C ATOM 65 C VAL A 5 3.118 3.803 -6.386 1.00 0.00 C ATOM 66 O VAL A 5 4.005 2.957 -6.309 1.00 0.00 O ATOM 67 CB VAL A 5 0.627 3.909 -5.912 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.169 5.333 -6.304 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.565 2.935 -5.971 1.00 0.00 C ATOM 0 H VAL A 5 1.482 1.471 -6.147 1.00 0.00 H new ATOM 0 HA VAL A 5 1.503 3.876 -7.821 1.00 0.00 H new ATOM 0 HB VAL A 5 1.024 3.953 -4.898 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.608 5.667 -5.617 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.017 6.015 -6.252 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.226 5.321 -7.320 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.351 3.281 -5.300 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.950 2.892 -6.990 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.238 1.941 -5.665 1.00 0.00 H new ATOM 79 N SER A 6 3.343 5.098 -6.044 1.00 0.00 N ATOM 80 CA SER A 6 4.565 5.602 -5.444 1.00 0.00 C ATOM 81 C SER A 6 4.227 6.090 -4.061 1.00 0.00 C ATOM 82 O SER A 6 3.271 6.843 -3.877 1.00 0.00 O ATOM 83 CB SER A 6 5.294 6.687 -6.286 1.00 0.00 C ATOM 84 OG SER A 6 4.414 7.676 -6.813 1.00 0.00 O ATOM 0 H SER A 6 2.645 5.827 -6.191 1.00 0.00 H new ATOM 0 HA SER A 6 5.287 4.787 -5.401 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.047 7.174 -5.666 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.822 6.205 -7.109 1.00 0.00 H new ATOM 0 HG SER A 6 4.929 8.330 -7.330 1.00 0.00 H new ATOM 90 N CYS A 7 5.029 5.648 -3.052 1.00 0.00 N ATOM 91 CA CYS A 7 4.807 5.967 -1.641 1.00 0.00 C ATOM 92 C CYS A 7 5.751 7.046 -1.154 1.00 0.00 C ATOM 93 O CYS A 7 6.693 7.431 -1.845 1.00 0.00 O ATOM 94 CB CYS A 7 4.849 4.719 -0.696 1.00 0.00 C ATOM 95 SG CYS A 7 6.492 4.016 -0.250 1.00 0.00 S ATOM 0 H CYS A 7 5.847 5.059 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 7 3.788 6.351 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.339 4.986 0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.265 3.927 -1.165 1.00 0.00 H new ATOM 100 N THR A 8 5.514 7.503 0.106 1.00 0.00 N ATOM 101 CA THR A 8 6.396 8.360 0.877 1.00 0.00 C ATOM 102 C THR A 8 6.680 7.611 2.165 1.00 0.00 C ATOM 103 O THR A 8 7.836 7.347 2.494 1.00 0.00 O ATOM 104 CB THR A 8 5.854 9.778 1.124 1.00 0.00 C ATOM 105 OG1 THR A 8 4.485 9.790 1.522 1.00 0.00 O ATOM 106 CG2 THR A 8 6.005 10.603 -0.174 1.00 0.00 C ATOM 0 H THR A 8 4.663 7.262 0.614 1.00 0.00 H new ATOM 0 HA THR A 8 7.308 8.552 0.312 1.00 0.00 H new ATOM 0 HB THR A 8 6.432 10.208 1.942 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.194 10.715 1.666 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.624 11.611 -0.011 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.058 10.654 -0.452 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.440 10.127 -0.976 1.00 0.00 H new ATOM 114 N THR A 9 5.602 7.267 2.920 1.00 0.00 N ATOM 115 CA THR A 9 5.641 6.611 4.216 1.00 0.00 C ATOM 116 C THR A 9 4.638 5.478 4.176 1.00 0.00 C ATOM 117 O THR A 9 3.711 5.476 3.367 1.00 0.00 O ATOM 118 CB THR A 9 5.354 7.564 5.388 1.00 0.00 C ATOM 119 OG1 THR A 9 4.229 8.410 5.147 1.00 0.00 O ATOM 120 CG2 THR A 9 6.597 8.439 5.645 1.00 0.00 C ATOM 0 H THR A 9 4.649 7.456 2.610 1.00 0.00 H new ATOM 0 HA THR A 9 6.650 6.239 4.396 1.00 0.00 H new ATOM 0 HB THR A 9 5.121 6.949 6.257 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.473 9.340 5.336 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.399 9.117 6.475 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.446 7.801 5.891 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.826 9.018 4.750 1.00 0.00 H new ATOM 128 N SER A 10 4.826 4.486 5.094 1.00 0.00 N ATOM 129 CA SER A 10 3.981 3.324 5.341 1.00 0.00 C ATOM 130 C SER A 10 2.921 3.628 6.389 1.00 0.00 C ATOM 131 O SER A 10 2.894 3.015 7.457 1.00 0.00 O ATOM 132 CB SER A 10 4.822 2.102 5.797 1.00 0.00 C ATOM 133 OG SER A 10 5.811 1.787 4.826 1.00 0.00 O ATOM 0 H SER A 10 5.635 4.497 5.715 1.00 0.00 H new ATOM 0 HA SER A 10 3.489 3.081 4.399 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.299 2.318 6.753 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.170 1.242 5.953 1.00 0.00 H new ATOM 0 HG SER A 10 5.655 2.316 4.016 1.00 0.00 H new ATOM 139 N LYS A 11 2.025 4.598 6.079 1.00 0.00 N ATOM 140 CA LYS A 11 0.950 5.070 6.922 1.00 0.00 C ATOM 141 C LYS A 11 0.009 5.872 6.055 1.00 0.00 C ATOM 142 O LYS A 11 -1.206 5.824 6.251 1.00 0.00 O ATOM 143 CB LYS A 11 1.386 5.861 8.190 1.00 0.00 C ATOM 144 CG LYS A 11 2.131 7.194 7.985 1.00 0.00 C ATOM 145 CD LYS A 11 2.607 7.802 9.317 1.00 0.00 C ATOM 146 CE LYS A 11 3.136 9.240 9.206 1.00 0.00 C ATOM 147 NZ LYS A 11 4.357 9.309 8.373 1.00 0.00 N ATOM 0 H LYS A 11 2.053 5.084 5.182 1.00 0.00 H new ATOM 0 HA LYS A 11 0.457 4.194 7.344 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.493 6.064 8.781 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.023 5.210 8.788 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.990 7.032 7.333 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.475 7.901 7.478 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.779 7.786 10.026 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.393 7.170 9.731 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.365 9.880 8.776 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.352 9.627 10.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.696 10.292 8.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.095 8.705 8.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.140 8.979 7.411 1.00 0.00 H new ATOM 161 N GLU A 12 0.560 6.626 5.052 1.00 0.00 N ATOM 162 CA GLU A 12 -0.090 7.443 4.045 1.00 0.00 C ATOM 163 C GLU A 12 -0.911 6.682 3.014 1.00 0.00 C ATOM 164 O GLU A 12 -1.972 7.130 2.581 1.00 0.00 O ATOM 165 CB GLU A 12 1.031 8.216 3.299 1.00 0.00 C ATOM 166 CG GLU A 12 0.579 9.526 2.632 1.00 0.00 C ATOM 167 CD GLU A 12 0.762 9.481 1.114 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.116 8.619 0.459 1.00 0.00 O ATOM 169 OE2 GLU A 12 1.549 10.312 0.588 1.00 0.00 O ATOM 0 H GLU A 12 1.574 6.661 4.942 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.802 8.081 4.568 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.829 8.442 4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.456 7.564 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.469 9.711 2.867 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.149 10.359 3.043 1.00 0.00 H new ATOM 189 N TRP A 14 -2.363 3.632 3.104 1.00 0.00 N ATOM 190 CA TRP A 14 -3.273 2.676 3.723 1.00 0.00 C ATOM 191 C TRP A 14 -4.698 2.794 3.197 1.00 0.00 C ATOM 192 O TRP A 14 -5.468 1.842 3.309 1.00 0.00 O ATOM 193 CB TRP A 14 -3.262 2.793 5.277 1.00 0.00 C ATOM 194 CG TRP A 14 -2.008 2.222 5.921 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.720 2.208 5.456 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.010 1.414 7.114 1.00 0.00 C ATOM 197 NE1 TRP A 14 0.066 1.416 6.248 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.703 0.903 7.265 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.021 1.076 8.009 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.396 0.015 8.290 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.717 0.161 9.028 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.428 -0.376 9.153 1.00 0.00 C ATOM 0 HA TRP A 14 -2.902 1.689 3.446 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.357 3.843 5.555 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.134 2.277 5.678 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.373 2.746 4.586 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.060 1.236 6.107 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.008 1.505 7.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.608 -0.362 8.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.487 -0.134 9.726 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.227 -1.102 9.927 1.00 0.00 H new ATOM 213 N SER A 15 -5.081 3.964 2.592 1.00 0.00 N ATOM 214 CA SER A 15 -6.321 4.213 1.872 1.00 0.00 C ATOM 215 C SER A 15 -6.192 3.887 0.393 1.00 0.00 C ATOM 216 O SER A 15 -7.127 4.093 -0.371 1.00 0.00 O ATOM 217 CB SER A 15 -6.859 5.657 2.107 1.00 0.00 C ATOM 218 OG SER A 15 -5.903 6.668 1.791 1.00 0.00 O ATOM 0 H SER A 15 -4.481 4.788 2.610 1.00 0.00 H new ATOM 0 HA SER A 15 -7.066 3.532 2.284 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.753 5.808 1.502 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.159 5.762 3.150 1.00 0.00 H new ATOM 0 HG SER A 15 -6.294 7.551 1.955 1.00 0.00 H new ATOM 224 N VAL A 16 -5.017 3.336 -0.024 1.00 0.00 N ATOM 225 CA VAL A 16 -4.720 2.815 -1.353 1.00 0.00 C ATOM 226 C VAL A 16 -4.971 1.317 -1.356 1.00 0.00 C ATOM 227 O VAL A 16 -5.332 0.758 -2.385 1.00 0.00 O ATOM 228 CB VAL A 16 -3.287 3.152 -1.778 1.00 0.00 C ATOM 229 CG1 VAL A 16 -2.946 2.604 -3.181 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.121 4.687 -1.747 1.00 0.00 C ATOM 0 H VAL A 16 -4.220 3.247 0.607 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.375 3.288 -2.084 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.596 2.675 -1.083 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.920 2.869 -3.436 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.052 1.519 -3.183 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.625 3.036 -3.916 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.106 4.949 -2.047 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.832 5.144 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.307 5.053 -0.737 1.00 0.00 H new ATOM 240 N CYS A 17 -4.858 0.641 -0.175 1.00 0.00 N ATOM 241 CA CYS A 17 -5.329 -0.717 0.093 1.00 0.00 C ATOM 242 C CYS A 17 -6.854 -0.874 0.131 1.00 0.00 C ATOM 243 O CYS A 17 -7.357 -1.975 -0.091 1.00 0.00 O ATOM 244 CB CYS A 17 -4.764 -1.241 1.447 1.00 0.00 C ATOM 245 SG CYS A 17 -3.096 -1.934 1.310 1.00 0.00 S ATOM 0 H CYS A 17 -4.414 1.063 0.641 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.961 -1.299 -0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.752 -0.424 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.435 -2.004 1.841 1.00 0.00 H new ATOM 250 N GLN A 18 -7.616 0.221 0.428 1.00 0.00 N ATOM 251 CA GLN A 18 -9.071 0.253 0.545 1.00 0.00 C ATOM 252 C GLN A 18 -9.749 0.564 -0.778 1.00 0.00 C ATOM 253 O GLN A 18 -10.813 0.027 -1.076 1.00 0.00 O ATOM 254 CB GLN A 18 -9.562 1.299 1.584 1.00 0.00 C ATOM 255 CG GLN A 18 -9.003 1.066 2.996 1.00 0.00 C ATOM 256 CD GLN A 18 -9.518 2.152 3.948 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.036 3.291 3.928 1.00 0.00 O ATOM 258 NE2 GLN A 18 -10.522 1.778 4.800 1.00 0.00 N ATOM 0 H GLN A 18 -7.195 1.135 0.596 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.345 -0.749 0.876 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.276 2.296 1.248 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.651 1.277 1.624 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.302 0.082 3.357 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -7.913 1.079 2.972 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.884 0.825 4.775 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.909 2.453 5.460 1.00 0.00 H new ATOM 267 N ARG A 19 -9.129 1.475 -1.587 1.00 0.00 N ATOM 268 CA ARG A 19 -9.643 2.018 -2.847 1.00 0.00 C ATOM 269 C ARG A 19 -9.406 1.106 -4.037 1.00 0.00 C ATOM 270 O ARG A 19 -10.116 1.188 -5.038 1.00 0.00 O ATOM 271 CB ARG A 19 -9.038 3.417 -3.152 1.00 0.00 C ATOM 272 CG ARG A 19 -9.545 4.501 -2.184 1.00 0.00 C ATOM 273 CD ARG A 19 -10.951 5.028 -2.509 1.00 0.00 C ATOM 274 NE ARG A 19 -10.866 6.004 -3.659 1.00 0.00 N ATOM 275 CZ ARG A 19 -10.840 7.367 -3.509 1.00 0.00 C ATOM 276 NH1 ARG A 19 -10.956 7.945 -2.279 1.00 0.00 N ATOM 277 NH2 ARG A 19 -10.695 8.160 -4.611 1.00 0.00 N ATOM 0 H ARG A 19 -8.214 1.858 -1.351 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.720 2.104 -2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.951 3.360 -3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.287 3.702 -4.174 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.546 4.097 -1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.845 5.336 -2.193 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.611 4.200 -2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.380 5.516 -1.634 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.825 5.626 -4.605 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.064 7.361 -1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.934 8.961 -2.189 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.607 7.738 -5.535 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.675 9.175 -4.510 1.00 0.00 H new ATOM 291 N LEU A 20 -8.389 0.208 -3.934 1.00 0.00 N ATOM 292 CA LEU A 20 -8.033 -0.827 -4.890 1.00 0.00 C ATOM 293 C LEU A 20 -8.778 -2.098 -4.565 1.00 0.00 C ATOM 294 O LEU A 20 -9.595 -2.571 -5.353 1.00 0.00 O ATOM 295 CB LEU A 20 -6.511 -1.099 -4.868 1.00 0.00 C ATOM 296 CG LEU A 20 -5.681 -0.214 -5.828 1.00 0.00 C ATOM 297 CD1 LEU A 20 -5.766 -0.723 -7.281 1.00 0.00 C ATOM 298 CD2 LEU A 20 -5.947 1.303 -5.741 1.00 0.00 C ATOM 0 H LEU A 20 -7.770 0.204 -3.124 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.309 -0.483 -5.887 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.144 -0.952 -3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.339 -2.145 -5.121 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.657 -0.323 -5.472 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.171 -0.078 -7.928 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.382 -1.742 -7.333 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.805 -0.710 -7.611 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.312 1.825 -6.457 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.994 1.503 -5.971 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.724 1.654 -4.734 1.00 0.00 H new ATOM 310 N HIS A 21 -8.484 -2.669 -3.366 1.00 0.00 N ATOM 311 CA HIS A 21 -9.049 -3.899 -2.856 1.00 0.00 C ATOM 312 C HIS A 21 -10.116 -3.544 -1.840 1.00 0.00 C ATOM 313 O HIS A 21 -11.132 -2.947 -2.195 1.00 0.00 O ATOM 314 CB HIS A 21 -7.938 -4.806 -2.264 1.00 0.00 C ATOM 315 CG HIS A 21 -6.857 -5.086 -3.271 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.958 -5.995 -4.303 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.645 -4.485 -3.426 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.807 -5.904 -5.018 1.00 0.00 C ATOM 319 NE2 HIS A 21 -4.981 -5.001 -4.525 1.00 0.00 N ATOM 0 H HIS A 21 -7.816 -2.249 -2.719 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.511 -4.473 -3.659 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.504 -4.325 -1.387 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.376 -5.746 -1.928 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.256 -3.712 -2.780 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.592 -6.503 -5.891 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.059 -4.741 -4.876 1.00 0.00 H new ATOM 327 N ASN A 22 -9.886 -3.915 -0.559 1.00 0.00 N ATOM 328 CA ASN A 22 -10.800 -3.722 0.554 1.00 0.00 C ATOM 329 C ASN A 22 -10.132 -4.290 1.789 1.00 0.00 C ATOM 330 O ASN A 22 -10.645 -5.215 2.418 1.00 0.00 O ATOM 331 CB ASN A 22 -12.261 -4.287 0.370 1.00 0.00 C ATOM 332 CG ASN A 22 -12.344 -5.704 -0.250 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.905 -5.776 -1.497 1.00 0.00 O flip ATOM 334 ND2 ASN A 22 -11.944 -6.702 0.358 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.020 -4.374 -0.278 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.978 -2.650 0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.753 -4.303 1.343 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.824 -3.598 -0.260 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.532 -6.603 1.286 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.026 -7.625 -0.068 1.00 0.00 H new ATOM 341 N THR A 23 -8.953 -3.736 2.175 1.00 0.00 N ATOM 342 CA THR A 23 -8.217 -4.171 3.350 1.00 0.00 C ATOM 343 C THR A 23 -7.585 -2.921 3.915 1.00 0.00 C ATOM 344 O THR A 23 -7.777 -1.834 3.379 1.00 0.00 O ATOM 345 CB THR A 23 -7.263 -5.345 3.059 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.969 -6.110 4.218 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.950 -4.941 2.368 1.00 0.00 C ATOM 0 H THR A 23 -8.501 -2.975 1.667 1.00 0.00 H new ATOM 0 HA THR A 23 -8.863 -4.615 4.108 1.00 0.00 H new ATOM 0 HB THR A 23 -7.823 -5.961 2.355 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.433 -6.891 3.967 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.339 -5.828 2.201 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.173 -4.468 1.411 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.406 -4.240 3.001 1.00 0.00 H new ATOM 355 N SER A 24 -6.812 -3.044 5.023 1.00 0.00 N ATOM 356 CA SER A 24 -6.274 -1.909 5.754 1.00 0.00 C ATOM 357 C SER A 24 -4.850 -2.182 6.176 1.00 0.00 C ATOM 358 O SER A 24 -4.139 -1.257 6.554 1.00 0.00 O ATOM 359 CB SER A 24 -7.168 -1.450 6.948 1.00 0.00 C ATOM 360 OG SER A 24 -7.434 -2.484 7.892 1.00 0.00 O ATOM 0 H SER A 24 -6.553 -3.946 5.423 1.00 0.00 H new ATOM 0 HA SER A 24 -6.274 -1.062 5.067 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.680 -0.620 7.459 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.114 -1.073 6.559 1.00 0.00 H new ATOM 0 HG SER A 24 -7.996 -2.132 8.614 1.00 0.00 H new ATOM 366 N ARG A 25 -4.383 -3.462 6.095 1.00 0.00 N ATOM 367 CA ARG A 25 -3.028 -3.898 6.386 1.00 0.00 C ATOM 368 C ARG A 25 -2.302 -3.922 5.062 1.00 0.00 C ATOM 369 O ARG A 25 -2.736 -4.527 4.085 1.00 0.00 O ATOM 370 CB ARG A 25 -2.933 -5.265 7.132 1.00 0.00 C ATOM 371 CG ARG A 25 -4.123 -6.218 6.907 1.00 0.00 C ATOM 372 CD ARG A 25 -5.279 -5.965 7.897 1.00 0.00 C ATOM 373 NE ARG A 25 -6.582 -6.054 7.157 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.805 -6.072 7.774 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.908 -6.095 9.135 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.938 -6.058 7.013 1.00 0.00 N ATOM 0 H ARG A 25 -4.985 -4.234 5.811 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.569 -3.203 7.089 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.019 -5.770 6.818 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.839 -5.072 8.201 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.490 -6.101 5.887 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.783 -7.249 7.007 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.252 -6.699 8.703 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.173 -4.982 8.357 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.555 -6.104 6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.066 -6.099 9.710 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.827 -6.108 9.577 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.869 -6.034 5.996 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.854 -6.071 7.462 1.00 0.00 H new ATOM 390 N GLY A 26 -1.189 -3.166 5.047 1.00 0.00 N ATOM 391 CA GLY A 26 -0.454 -2.774 3.881 1.00 0.00 C ATOM 392 C GLY A 26 0.666 -1.955 4.421 1.00 0.00 C ATOM 393 O GLY A 26 0.596 -1.446 5.538 1.00 0.00 O ATOM 0 H GLY A 26 -0.775 -2.804 5.906 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.086 -3.640 3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.074 -2.199 3.193 1.00 0.00 H new ATOM 397 N LYS A 27 1.756 -1.818 3.632 1.00 0.00 N ATOM 398 CA LYS A 27 2.934 -1.056 3.982 1.00 0.00 C ATOM 399 C LYS A 27 3.373 -0.480 2.666 1.00 0.00 C ATOM 400 O LYS A 27 2.569 -0.308 1.750 1.00 0.00 O ATOM 401 CB LYS A 27 4.092 -1.888 4.623 1.00 0.00 C ATOM 402 CG LYS A 27 3.704 -2.685 5.880 1.00 0.00 C ATOM 403 CD LYS A 27 4.890 -3.435 6.506 1.00 0.00 C ATOM 404 CE LYS A 27 4.492 -4.805 7.073 1.00 0.00 C ATOM 405 NZ LYS A 27 5.664 -5.495 7.659 1.00 0.00 N ATOM 0 H LYS A 27 1.823 -2.254 2.712 1.00 0.00 H new ATOM 0 HA LYS A 27 2.697 -0.322 4.752 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.477 -2.582 3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.907 -1.211 4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.281 -2.004 6.619 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.923 -3.401 5.623 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.667 -3.570 5.754 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.319 -2.827 7.303 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.722 -4.678 7.834 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.061 -5.419 6.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.370 -6.419 8.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.387 -5.635 6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.058 -4.917 8.428 1.00 0.00 H new ATOM 419 N CYS A 28 4.684 -0.175 2.542 1.00 0.00 N ATOM 420 CA CYS A 28 5.289 0.271 1.314 1.00 0.00 C ATOM 421 C CYS A 28 6.736 -0.106 1.442 1.00 0.00 C ATOM 422 O CYS A 28 7.158 -0.633 2.472 1.00 0.00 O ATOM 423 CB CYS A 28 4.974 1.792 1.018 1.00 0.00 C ATOM 424 SG CYS A 28 6.106 3.126 1.535 1.00 0.00 S ATOM 0 H CYS A 28 5.343 -0.240 3.318 1.00 0.00 H new ATOM 0 HA CYS A 28 4.880 -0.205 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.850 1.884 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.006 2.007 1.470 1.00 0.00 H new ATOM 429 N MET A 29 7.545 0.162 0.381 1.00 0.00 N ATOM 430 CA MET A 29 8.961 -0.139 0.335 1.00 0.00 C ATOM 431 C MET A 29 9.687 1.182 0.445 1.00 0.00 C ATOM 432 O MET A 29 9.357 1.998 1.305 1.00 0.00 O ATOM 433 CB MET A 29 9.341 -0.980 -0.915 1.00 0.00 C ATOM 434 CG MET A 29 10.541 -1.908 -0.645 1.00 0.00 C ATOM 435 SD MET A 29 11.491 -2.379 -2.127 1.00 0.00 S ATOM 436 CE MET A 29 10.311 -3.555 -2.840 1.00 0.00 C ATOM 0 H MET A 29 7.202 0.603 -0.473 1.00 0.00 H new ATOM 0 HA MET A 29 9.260 -0.780 1.164 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.483 -1.577 -1.224 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.579 -0.312 -1.743 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.212 -1.415 0.058 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.179 -2.814 -0.159 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.620 -3.811 -3.854 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.284 -4.458 -2.230 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.319 -3.104 -2.866 1.00 0.00 H new ATOM 446 N ASN A 30 10.688 1.443 -0.438 1.00 0.00 N ATOM 447 CA ASN A 30 11.438 2.689 -0.517 1.00 0.00 C ATOM 448 C ASN A 30 10.752 3.748 -1.364 1.00 0.00 C ATOM 449 O ASN A 30 10.845 4.938 -1.057 1.00 0.00 O ATOM 450 CB ASN A 30 12.935 2.477 -0.926 1.00 0.00 C ATOM 451 CG ASN A 30 13.147 1.394 -2.002 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.847 1.728 -3.290 1.00 0.00 O flip ATOM 453 ND2 ASN A 30 13.590 0.286 -1.674 1.00 0.00 N flip ATOM 0 H ASN A 30 10.991 0.758 -1.130 1.00 0.00 H new ATOM 0 HA ASN A 30 11.452 3.080 0.500 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.337 3.421 -1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.508 2.209 -0.039 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.798 0.089 -0.695 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.748 -0.430 -2.383 1.00 0.00 H new ATOM 460 N LYS A 31 10.068 3.332 -2.457 1.00 0.00 N ATOM 461 CA LYS A 31 9.528 4.217 -3.466 1.00 0.00 C ATOM 462 C LYS A 31 8.164 3.780 -3.963 1.00 0.00 C ATOM 463 O LYS A 31 7.650 4.438 -4.866 1.00 0.00 O ATOM 464 CB LYS A 31 10.459 4.286 -4.711 1.00 0.00 C ATOM 465 CG LYS A 31 11.827 4.953 -4.474 1.00 0.00 C ATOM 466 CD LYS A 31 12.726 4.891 -5.717 1.00 0.00 C ATOM 467 CE LYS A 31 14.110 5.515 -5.498 1.00 0.00 C ATOM 468 NZ LYS A 31 14.934 5.436 -6.728 1.00 0.00 N ATOM 0 H LYS A 31 9.883 2.347 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 31 9.446 5.188 -2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.626 3.273 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.941 4.828 -5.502 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.677 5.994 -4.188 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.329 4.462 -3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.848 3.850 -6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.230 5.404 -6.541 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.999 6.557 -5.198 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.619 5.001 -4.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.864 5.865 -6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.059 4.440 -6.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.458 5.947 -7.498 1.00 0.00 H new ATOM 482 N LYS A 32 7.534 2.673 -3.465 1.00 0.00 N ATOM 483 CA LYS A 32 6.299 2.189 -4.058 1.00 0.00 C ATOM 484 C LYS A 32 5.420 1.634 -2.990 1.00 0.00 C ATOM 485 O LYS A 32 5.916 1.155 -1.975 1.00 0.00 O ATOM 486 CB LYS A 32 6.499 1.162 -5.194 1.00 0.00 C ATOM 487 CG LYS A 32 6.952 -0.248 -4.784 1.00 0.00 C ATOM 488 CD LYS A 32 7.319 -1.091 -6.008 1.00 0.00 C ATOM 489 CE LYS A 32 7.472 -2.581 -5.681 1.00 0.00 C ATOM 490 NZ LYS A 32 7.979 -3.337 -6.851 1.00 0.00 N ATOM 0 H LYS A 32 7.871 2.127 -2.672 1.00 0.00 H new ATOM 0 HA LYS A 32 5.824 3.048 -4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.559 1.071 -5.739 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.234 1.565 -5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.812 -0.177 -4.118 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.156 -0.740 -4.226 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.550 -0.969 -6.771 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.252 -0.720 -6.433 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.156 -2.703 -4.841 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.510 -2.989 -5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.073 -4.342 -6.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.313 -3.238 -7.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.908 -2.962 -7.131 1.00 0.00 H new ATOM 517 N ARG A 34 2.519 -1.108 -1.506 1.00 0.00 N ATOM 518 CA ARG A 34 2.164 -2.511 -1.543 1.00 0.00 C ATOM 519 C ARG A 34 1.001 -2.661 -0.603 1.00 0.00 C ATOM 520 O ARG A 34 0.569 -1.710 0.048 1.00 0.00 O ATOM 521 CB ARG A 34 3.317 -3.496 -1.196 1.00 0.00 C ATOM 522 CG ARG A 34 4.269 -3.696 -2.388 1.00 0.00 C ATOM 523 CD ARG A 34 5.260 -4.852 -2.219 1.00 0.00 C ATOM 524 NE ARG A 34 6.216 -4.515 -1.109 1.00 0.00 N ATOM 525 CZ ARG A 34 7.443 -5.110 -0.983 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.867 -6.041 -1.887 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.256 -4.769 0.059 1.00 0.00 N ATOM 0 HA ARG A 34 1.915 -2.788 -2.567 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.877 -3.115 -0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.898 -4.457 -0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.676 -3.870 -3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.828 -2.774 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.727 -5.775 -1.990 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.805 -5.020 -3.148 1.00 0.00 H new ATOM 0 HE ARG A 34 5.939 -3.814 -0.421 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.267 -6.302 -2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.784 -6.475 -1.780 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.949 -4.074 0.739 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.171 -5.209 0.157 1.00 0.00 H new ATOM 541 N CYS A 35 0.445 -3.894 -0.554 1.00 0.00 N ATOM 542 CA CYS A 35 -0.710 -4.243 0.221 1.00 0.00 C ATOM 543 C CYS A 35 -0.436 -5.650 0.664 1.00 0.00 C ATOM 544 O CYS A 35 0.176 -6.436 -0.056 1.00 0.00 O ATOM 545 CB CYS A 35 -2.040 -4.083 -0.558 1.00 0.00 C ATOM 546 SG CYS A 35 -3.444 -3.788 0.548 1.00 0.00 S ATOM 0 H CYS A 35 0.821 -4.682 -1.081 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.857 -3.573 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.951 -3.254 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.225 -4.981 -1.147 1.00 0.00 H new ATOM 551 N TYR A 36 -0.864 -5.969 1.904 1.00 0.00 N ATOM 552 CA TYR A 36 -0.384 -7.106 2.661 1.00 0.00 C ATOM 553 C TYR A 36 -1.571 -7.789 3.289 1.00 0.00 C ATOM 554 O TYR A 36 -1.880 -7.591 4.463 1.00 0.00 O ATOM 555 CB TYR A 36 0.621 -6.644 3.754 1.00 0.00 C ATOM 556 CG TYR A 36 2.014 -6.502 3.198 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.843 -7.630 3.095 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.533 -5.244 2.846 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.181 -7.496 2.703 1.00 0.00 C ATOM 560 CE2 TYR A 36 3.868 -5.101 2.454 1.00 0.00 C ATOM 561 CZ TYR A 36 4.698 -6.228 2.398 1.00 0.00 C ATOM 562 OH TYR A 36 6.059 -6.093 2.057 1.00 0.00 O ATOM 0 H TYR A 36 -1.567 -5.422 2.402 1.00 0.00 H new ATOM 0 HA TYR A 36 0.138 -7.800 2.002 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.295 -5.691 4.170 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.626 -7.364 4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.446 -8.609 3.320 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.892 -4.376 2.879 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.814 -8.368 2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.257 -4.127 2.196 1.00 0.00 H new ATOM 0 HH TYR A 36 6.258 -5.151 1.873 1.00 0.00 H new ATOM 572 N SER A 37 -2.228 -8.663 2.491 1.00 0.00 N ATOM 573 CA SER A 37 -3.194 -9.653 2.932 1.00 0.00 C ATOM 574 C SER A 37 -2.584 -11.044 2.697 1.00 0.00 C ATOM 575 O SER A 37 -2.965 -11.981 3.450 1.00 0.00 O ATOM 576 CB SER A 37 -4.529 -9.600 2.158 1.00 0.00 C ATOM 577 OG SER A 37 -5.222 -8.394 2.442 1.00 0.00 O ATOM 578 OXT SER A 37 -1.776 -11.201 1.743 1.00 0.00 O ATOM 0 H SER A 37 -2.081 -8.685 1.482 1.00 0.00 H new ATOM 0 HA SER A 37 -3.410 -9.446 3.980 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.338 -9.673 1.087 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.148 -10.455 2.431 1.00 0.00 H new ATOM 0 HG SER A 37 -6.065 -8.376 1.942 1.00 0.00 H new