USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 1 THR N :NH3+ -115:sc= 0.573 (180deg=-0.111) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0811! USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 102:sc= 0.903 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0.34) USER MOD Single : A 14 ASN : amide:sc= -0.126 K(o=-0.13,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.111 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -143:sc= -0.124 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.183 K(o=0.18,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.159 -4.822 -0.619 1.00 0.00 N ATOM 2 CA THR A 1 -6.706 -4.822 -0.619 1.00 0.00 C ATOM 3 C THR A 1 -6.173 -3.397 -0.773 1.00 0.00 C ATOM 4 O THR A 1 -6.930 -2.433 -0.670 1.00 0.00 O ATOM 5 CB THR A 1 -6.233 -5.771 -1.722 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.812 -5.733 -1.627 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.528 -5.232 -3.124 1.00 0.00 C ATOM 0 H1 THR A 1 -8.506 -5.138 0.309 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.506 -3.860 -0.809 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.506 -5.467 -1.357 1.00 0.00 H new ATOM 0 HA THR A 1 -6.310 -5.182 0.331 1.00 0.00 H new ATOM 0 HB THR A 1 -6.714 -6.741 -1.597 1.00 0.00 H new ATOM 0 HG1 THR A 1 -4.423 -6.323 -2.306 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.172 -5.943 -3.870 1.00 0.00 H new ATOM 0 HG22 THR A 1 -7.602 -5.091 -3.241 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.019 -4.278 -3.261 1.00 0.00 H new ATOM 15 N THR A 2 -4.874 -3.308 -1.017 1.00 0.00 N ATOM 16 CA THR A 2 -4.230 -2.017 -1.187 1.00 0.00 C ATOM 17 C THR A 2 -3.462 -1.973 -2.509 1.00 0.00 C ATOM 18 O THR A 2 -2.564 -2.783 -2.736 1.00 0.00 O ATOM 19 CB THR A 2 -3.348 -1.763 0.037 1.00 0.00 C ATOM 20 OG1 THR A 2 -4.275 -1.635 1.112 1.00 0.00 O ATOM 21 CG2 THR A 2 -2.649 -0.404 -0.016 1.00 0.00 C ATOM 0 H THR A 2 -4.249 -4.110 -1.101 1.00 0.00 H new ATOM 0 HA THR A 2 -4.965 -1.214 -1.248 1.00 0.00 H new ATOM 0 HB THR A 2 -2.600 -2.552 0.115 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.788 -1.470 1.946 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.036 -0.275 0.876 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.015 -0.355 -0.902 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.396 0.388 -0.061 1.00 0.00 H new ATOM 29 N CYS A 3 -3.842 -1.020 -3.347 1.00 0.00 N ATOM 30 CA CYS A 3 -3.200 -0.860 -4.640 1.00 0.00 C ATOM 31 C CYS A 3 -2.186 0.281 -4.536 1.00 0.00 C ATOM 32 O CYS A 3 -2.372 1.212 -3.753 1.00 0.00 O ATOM 33 CB CYS A 3 -4.221 -0.616 -5.753 1.00 0.00 C ATOM 34 SG CYS A 3 -5.566 -1.853 -5.846 1.00 0.00 S ATOM 0 H CYS A 3 -4.587 -0.350 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.682 -1.781 -4.907 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.663 0.370 -5.611 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.698 -0.597 -6.709 1.00 0.00 H new ATOM 39 N CYS A 4 -1.135 0.171 -5.335 1.00 0.00 N ATOM 40 CA CYS A 4 -0.091 1.182 -5.342 1.00 0.00 C ATOM 41 C CYS A 4 0.346 1.412 -6.790 1.00 0.00 C ATOM 42 O CYS A 4 0.456 0.464 -7.567 1.00 0.00 O ATOM 43 CB CYS A 4 1.085 0.787 -4.447 1.00 0.00 C ATOM 44 SG CYS A 4 1.803 2.160 -3.473 1.00 0.00 S ATOM 0 H CYS A 4 -0.984 -0.603 -5.982 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.480 2.113 -4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.755 0.007 -3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.868 0.354 -5.070 1.00 0.00 H new ATOM 49 N PRO A 5 0.588 2.709 -7.119 1.00 0.00 N ATOM 50 CA PRO A 5 1.010 3.075 -8.460 1.00 0.00 C ATOM 51 C PRO A 5 2.477 2.705 -8.693 1.00 0.00 C ATOM 52 O PRO A 5 2.891 2.480 -9.829 1.00 0.00 O ATOM 53 CB PRO A 5 0.751 4.569 -8.560 1.00 0.00 C ATOM 54 CG PRO A 5 0.632 5.068 -7.129 1.00 0.00 C ATOM 55 CD PRO A 5 0.467 3.857 -6.225 1.00 0.00 C ATOM 0 HA PRO A 5 0.463 2.537 -9.235 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.564 5.072 -9.083 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.162 4.771 -9.121 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.519 5.636 -6.848 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.221 5.739 -7.028 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.231 3.836 -5.448 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.500 3.867 -5.722 1.00 0.00 H new ATOM 63 N SER A 6 3.222 2.655 -7.599 1.00 0.00 N ATOM 64 CA SER A 6 4.633 2.316 -7.670 1.00 0.00 C ATOM 65 C SER A 6 5.019 1.427 -6.486 1.00 0.00 C ATOM 66 O SER A 6 4.594 1.671 -5.358 1.00 0.00 O ATOM 67 CB SER A 6 5.501 3.576 -7.692 1.00 0.00 C ATOM 68 OG SER A 6 5.150 4.484 -6.652 1.00 0.00 O ATOM 0 H SER A 6 2.875 2.844 -6.658 1.00 0.00 H new ATOM 0 HA SER A 6 4.807 1.770 -8.597 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.549 3.296 -7.590 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.396 4.072 -8.657 1.00 0.00 H new ATOM 0 HG SER A 6 5.728 5.274 -6.699 1.00 0.00 H new ATOM 74 N ILE A 7 5.818 0.413 -6.784 1.00 0.00 N ATOM 75 CA ILE A 7 6.265 -0.514 -5.759 1.00 0.00 C ATOM 76 C ILE A 7 7.271 0.190 -4.845 1.00 0.00 C ATOM 77 O ILE A 7 7.511 -0.253 -3.723 1.00 0.00 O ATOM 78 CB ILE A 7 6.804 -1.797 -6.394 1.00 0.00 C ATOM 79 CG1 ILE A 7 6.781 -2.955 -5.395 1.00 0.00 C ATOM 80 CG2 ILE A 7 8.199 -1.574 -6.981 1.00 0.00 C ATOM 81 CD1 ILE A 7 7.119 -4.280 -6.083 1.00 0.00 C ATOM 0 H ILE A 7 6.167 0.213 -7.721 1.00 0.00 H new ATOM 0 HA ILE A 7 5.427 -0.824 -5.134 1.00 0.00 H new ATOM 0 HB ILE A 7 6.147 -2.071 -7.220 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.496 -2.764 -4.595 1.00 0.00 H new ATOM 0 HG13 ILE A 7 5.796 -3.022 -4.933 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.559 -2.502 -7.426 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.152 -0.799 -7.746 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.881 -1.263 -6.190 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.096 -5.087 -5.350 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.388 -4.480 -6.866 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.114 -4.218 -6.523 1.00 0.00 H new ATOM 93 N VAL A 8 7.834 1.273 -5.360 1.00 0.00 N ATOM 94 CA VAL A 8 8.808 2.042 -4.605 1.00 0.00 C ATOM 95 C VAL A 8 8.163 2.547 -3.313 1.00 0.00 C ATOM 96 O VAL A 8 8.813 2.603 -2.271 1.00 0.00 O ATOM 97 CB VAL A 8 9.372 3.169 -5.473 1.00 0.00 C ATOM 98 CG1 VAL A 8 10.197 4.146 -4.634 1.00 0.00 C ATOM 99 CG2 VAL A 8 10.198 2.608 -6.632 1.00 0.00 C ATOM 0 H VAL A 8 7.634 1.636 -6.292 1.00 0.00 H new ATOM 0 HA VAL A 8 9.653 1.415 -4.322 1.00 0.00 H new ATOM 0 HB VAL A 8 8.531 3.718 -5.897 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.586 4.937 -5.275 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.566 4.583 -3.860 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.027 3.615 -4.168 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.587 3.430 -7.233 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.028 2.023 -6.237 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.568 1.971 -7.253 1.00 0.00 H new ATOM 109 N ALA A 9 6.891 2.903 -3.425 1.00 0.00 N ATOM 110 CA ALA A 9 6.151 3.402 -2.279 1.00 0.00 C ATOM 111 C ALA A 9 5.737 2.225 -1.393 1.00 0.00 C ATOM 112 O ALA A 9 5.655 2.360 -0.173 1.00 0.00 O ATOM 113 CB ALA A 9 4.950 4.218 -2.762 1.00 0.00 C ATOM 0 H ALA A 9 6.355 2.856 -4.291 1.00 0.00 H new ATOM 0 HA ALA A 9 6.775 4.064 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.395 4.592 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.299 5.058 -3.362 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.300 3.585 -3.366 1.00 0.00 H new ATOM 119 N ARG A 10 5.486 1.097 -2.041 1.00 0.00 N ATOM 120 CA ARG A 10 5.083 -0.103 -1.328 1.00 0.00 C ATOM 121 C ARG A 10 6.164 -0.513 -0.326 1.00 0.00 C ATOM 122 O ARG A 10 5.869 -1.153 0.683 1.00 0.00 O ATOM 123 CB ARG A 10 4.828 -1.260 -2.296 1.00 0.00 C ATOM 124 CG ARG A 10 4.184 -2.446 -1.575 1.00 0.00 C ATOM 125 CD ARG A 10 2.692 -2.200 -1.340 1.00 0.00 C ATOM 126 NE ARG A 10 1.930 -2.498 -2.574 1.00 0.00 N ATOM 127 CZ ARG A 10 0.599 -2.647 -2.617 1.00 0.00 C ATOM 128 NH1 ARG A 10 -0.132 -2.462 -1.509 1.00 0.00 N ATOM 129 NH2 ARG A 10 -0.001 -2.981 -3.767 1.00 0.00 N ATOM 0 H ARG A 10 5.554 0.989 -3.053 1.00 0.00 H new ATOM 0 HA ARG A 10 4.158 0.121 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.179 -0.926 -3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.768 -1.573 -2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.318 -3.352 -2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.684 -2.611 -0.621 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.336 -2.827 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.528 -1.164 -1.042 1.00 0.00 H new ATOM 0 HE ARG A 10 2.451 -2.596 -3.446 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.325 -2.208 -0.633 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.145 -2.575 -1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.555 -3.122 -4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.014 -3.094 -3.799 1.00 0.00 H new ATOM 143 N SER A 11 7.392 -0.129 -0.638 1.00 0.00 N ATOM 144 CA SER A 11 8.518 -0.449 0.222 1.00 0.00 C ATOM 145 C SER A 11 8.253 0.058 1.641 1.00 0.00 C ATOM 146 O SER A 11 8.733 -0.525 2.612 1.00 0.00 O ATOM 147 CB SER A 11 9.816 0.152 -0.322 1.00 0.00 C ATOM 148 OG SER A 11 9.879 0.088 -1.744 1.00 0.00 O ATOM 0 H SER A 11 7.632 0.401 -1.475 1.00 0.00 H new ATOM 0 HA SER A 11 8.633 -1.533 0.245 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.897 1.191 -0.002 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.668 -0.379 0.103 1.00 0.00 H new ATOM 0 HG SER A 11 9.667 0.967 -2.121 1.00 0.00 H new ATOM 154 N ASN A 12 7.491 1.139 1.716 1.00 0.00 N ATOM 155 CA ASN A 12 7.156 1.731 3.001 1.00 0.00 C ATOM 156 C ASN A 12 6.013 0.940 3.640 1.00 0.00 C ATOM 157 O ASN A 12 5.997 0.736 4.853 1.00 0.00 O ATOM 158 CB ASN A 12 6.693 3.180 2.835 1.00 0.00 C ATOM 159 CG ASN A 12 7.760 4.020 2.131 1.00 0.00 C ATOM 160 OD1 ASN A 12 7.743 4.209 0.926 1.00 0.00 O ATOM 161 ND2 ASN A 12 8.687 4.512 2.948 1.00 0.00 N ATOM 0 H ASN A 12 7.096 1.621 0.908 1.00 0.00 H new ATOM 0 HA ASN A 12 8.048 1.706 3.627 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.767 3.206 2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.474 3.610 3.812 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.443 5.086 2.575 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.642 4.315 3.948 1.00 0.00 H new ATOM 168 N PHE A 13 5.085 0.515 2.795 1.00 0.00 N ATOM 169 CA PHE A 13 3.941 -0.250 3.263 1.00 0.00 C ATOM 170 C PHE A 13 4.383 -1.587 3.860 1.00 0.00 C ATOM 171 O PHE A 13 3.656 -2.190 4.648 1.00 0.00 O ATOM 172 CB PHE A 13 3.054 -0.517 2.045 1.00 0.00 C ATOM 173 CG PHE A 13 1.730 -1.206 2.380 1.00 0.00 C ATOM 174 CD1 PHE A 13 0.654 -0.464 2.758 1.00 0.00 C ATOM 175 CD2 PHE A 13 1.628 -2.560 2.300 1.00 0.00 C ATOM 176 CE1 PHE A 13 -0.575 -1.104 3.069 1.00 0.00 C ATOM 177 CE2 PHE A 13 0.399 -3.199 2.610 1.00 0.00 C ATOM 178 CZ PHE A 13 -0.677 -2.458 2.988 1.00 0.00 C ATOM 0 H PHE A 13 5.102 0.686 1.790 1.00 0.00 H new ATOM 0 HA PHE A 13 3.413 0.306 4.037 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.844 0.429 1.547 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.604 -1.135 1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.735 0.611 2.821 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.482 -3.149 2.001 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.429 -0.515 3.370 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.318 -4.274 2.546 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.612 -2.944 3.224 1.00 0.00 H new ATOM 188 N ASN A 14 5.574 -2.012 3.462 1.00 0.00 N ATOM 189 CA ASN A 14 6.121 -3.267 3.949 1.00 0.00 C ATOM 190 C ASN A 14 6.287 -3.192 5.468 1.00 0.00 C ATOM 191 O ASN A 14 6.225 -4.211 6.154 1.00 0.00 O ATOM 192 CB ASN A 14 7.496 -3.543 3.336 1.00 0.00 C ATOM 193 CG ASN A 14 7.379 -3.839 1.839 1.00 0.00 C ATOM 194 OD1 ASN A 14 6.299 -3.959 1.286 1.00 0.00 O ATOM 195 ND2 ASN A 14 8.550 -3.951 1.217 1.00 0.00 N ATOM 0 H ASN A 14 6.175 -1.510 2.808 1.00 0.00 H new ATOM 0 HA ASN A 14 5.434 -4.065 3.669 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.147 -2.682 3.490 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.961 -4.389 3.842 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.579 -4.149 0.217 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.418 -3.839 1.740 1.00 0.00 H new ATOM 202 N VAL A 15 6.495 -1.975 5.948 1.00 0.00 N ATOM 203 CA VAL A 15 6.670 -1.753 7.374 1.00 0.00 C ATOM 204 C VAL A 15 5.364 -2.077 8.101 1.00 0.00 C ATOM 205 O VAL A 15 5.381 -2.638 9.195 1.00 0.00 O ATOM 206 CB VAL A 15 7.156 -0.324 7.625 1.00 0.00 C ATOM 207 CG1 VAL A 15 7.245 -0.031 9.124 1.00 0.00 C ATOM 208 CG2 VAL A 15 8.498 -0.072 6.936 1.00 0.00 C ATOM 0 H VAL A 15 6.546 -1.132 5.375 1.00 0.00 H new ATOM 0 HA VAL A 15 7.436 -2.418 7.773 1.00 0.00 H new ATOM 0 HB VAL A 15 6.425 0.359 7.193 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.593 0.991 9.275 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.261 -0.150 9.577 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.945 -0.725 9.589 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.820 0.951 7.130 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.242 -0.767 7.324 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.389 -0.220 5.862 1.00 0.00 H new ATOM 218 N CYS A 16 4.262 -1.711 7.462 1.00 0.00 N ATOM 219 CA CYS A 16 2.949 -1.956 8.035 1.00 0.00 C ATOM 220 C CYS A 16 2.609 -3.434 7.840 1.00 0.00 C ATOM 221 O CYS A 16 1.991 -4.052 8.706 1.00 0.00 O ATOM 222 CB CYS A 16 1.886 -1.040 7.424 1.00 0.00 C ATOM 223 SG CYS A 16 1.684 0.571 8.268 1.00 0.00 S ATOM 0 H CYS A 16 4.251 -1.247 6.554 1.00 0.00 H new ATOM 0 HA CYS A 16 2.965 -1.725 9.100 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.140 -0.858 6.380 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.929 -1.561 7.433 1.00 0.00 H new ATOM 228 N ARG A 17 3.026 -3.960 6.698 1.00 0.00 N ATOM 229 CA ARG A 17 2.773 -5.354 6.378 1.00 0.00 C ATOM 230 C ARG A 17 3.447 -6.265 7.407 1.00 0.00 C ATOM 231 O ARG A 17 2.877 -7.277 7.813 1.00 0.00 O ATOM 232 CB ARG A 17 3.292 -5.703 4.982 1.00 0.00 C ATOM 233 CG ARG A 17 3.118 -7.194 4.689 1.00 0.00 C ATOM 234 CD ARG A 17 1.638 -7.580 4.667 1.00 0.00 C ATOM 235 NE ARG A 17 1.497 -9.033 4.421 1.00 0.00 N ATOM 236 CZ ARG A 17 1.536 -9.964 5.383 1.00 0.00 C ATOM 237 NH1 ARG A 17 1.859 -9.620 6.637 1.00 0.00 N ATOM 238 NH2 ARG A 17 1.253 -11.241 5.091 1.00 0.00 N ATOM 0 H ARG A 17 3.538 -3.445 5.982 1.00 0.00 H new ATOM 0 HA ARG A 17 1.694 -5.508 6.401 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.757 -5.117 4.234 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.345 -5.434 4.904 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.575 -7.435 3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.639 -7.780 5.446 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.171 -7.317 5.616 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.119 -7.019 3.890 1.00 0.00 H new ATOM 0 HE ARG A 17 1.362 -9.344 3.459 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.075 -8.648 6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.888 -10.330 7.369 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.008 -11.504 4.136 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.283 -11.950 5.823 1.00 0.00 H new ATOM 252 N LEU A 18 4.650 -5.873 7.799 1.00 0.00 N ATOM 253 CA LEU A 18 5.407 -6.641 8.772 1.00 0.00 C ATOM 254 C LEU A 18 4.750 -6.504 10.147 1.00 0.00 C ATOM 255 O LEU A 18 3.902 -5.636 10.350 1.00 0.00 O ATOM 256 CB LEU A 18 6.881 -6.229 8.752 1.00 0.00 C ATOM 257 CG LEU A 18 7.830 -7.172 8.010 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.559 -7.151 6.504 1.00 0.00 C ATOM 259 CD2 LEU A 18 9.290 -6.846 8.334 1.00 0.00 C ATOM 0 H LEU A 18 5.119 -5.033 7.460 1.00 0.00 H new ATOM 0 HA LEU A 18 5.392 -7.700 8.515 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.955 -5.240 8.299 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.226 -6.135 9.782 1.00 0.00 H new ATOM 0 HG LEU A 18 7.641 -8.188 8.356 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.247 -7.830 6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.533 -7.468 6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.703 -6.140 6.122 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.944 -7.531 7.794 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.509 -5.821 8.033 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.458 -6.953 9.406 1.00 0.00 H new ATOM 271 N PRO A 19 5.177 -7.397 11.080 1.00 0.00 N ATOM 272 CA PRO A 19 4.639 -7.383 12.430 1.00 0.00 C ATOM 273 C PRO A 19 5.210 -6.215 13.236 1.00 0.00 C ATOM 274 O PRO A 19 6.023 -6.417 14.136 1.00 0.00 O ATOM 275 CB PRO A 19 5.002 -8.740 13.011 1.00 0.00 C ATOM 276 CG PRO A 19 6.124 -9.280 12.140 1.00 0.00 C ATOM 277 CD PRO A 19 6.179 -8.438 10.876 1.00 0.00 C ATOM 0 HA PRO A 19 3.560 -7.231 12.452 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.323 -8.647 14.048 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.143 -9.411 13.002 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.075 -9.234 12.671 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.946 -10.327 11.894 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.170 -8.010 10.728 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.955 -9.035 9.992 1.00 0.00 H new ATOM 285 N GLY A 20 4.760 -5.019 12.884 1.00 0.00 N ATOM 286 CA GLY A 20 5.216 -3.819 13.564 1.00 0.00 C ATOM 287 C GLY A 20 4.091 -2.788 13.670 1.00 0.00 C ATOM 288 O GLY A 20 3.782 -2.311 14.761 1.00 0.00 O ATOM 0 H GLY A 20 4.085 -4.856 12.137 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.574 -4.076 14.561 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.059 -3.388 13.023 1.00 0.00 H new ATOM 292 N THR A 21 3.508 -2.475 12.522 1.00 0.00 N ATOM 293 CA THR A 21 2.424 -1.509 12.472 1.00 0.00 C ATOM 294 C THR A 21 2.884 -0.161 13.030 1.00 0.00 C ATOM 295 O THR A 21 2.511 0.216 14.140 1.00 0.00 O ATOM 296 CB THR A 21 1.229 -2.101 13.223 1.00 0.00 C ATOM 297 OG1 THR A 21 1.072 -3.399 12.657 1.00 0.00 O ATOM 298 CG2 THR A 21 -0.083 -1.389 12.889 1.00 0.00 C ATOM 0 H THR A 21 3.766 -2.873 11.619 1.00 0.00 H new ATOM 0 HA THR A 21 2.117 -1.312 11.445 1.00 0.00 H new ATOM 0 HB THR A 21 1.411 -2.044 14.296 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.319 -3.855 13.088 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.899 -1.848 13.448 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.005 -0.336 13.160 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.282 -1.475 11.821 1.00 0.00 H new ATOM 306 N SER A 22 3.688 0.529 12.234 1.00 0.00 N ATOM 307 CA SER A 22 4.203 1.828 12.634 1.00 0.00 C ATOM 308 C SER A 22 3.085 2.871 12.588 1.00 0.00 C ATOM 309 O SER A 22 2.533 3.241 13.623 1.00 0.00 O ATOM 310 CB SER A 22 5.367 2.258 11.740 1.00 0.00 C ATOM 311 OG SER A 22 5.671 3.642 11.888 1.00 0.00 O ATOM 0 H SER A 22 3.995 0.213 11.314 1.00 0.00 H new ATOM 0 HA SER A 22 4.575 1.748 13.655 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.249 1.665 11.983 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.120 2.050 10.699 1.00 0.00 H new ATOM 0 HG SER A 22 6.421 3.877 11.302 1.00 0.00 H new ATOM 317 N GLU A 23 2.784 3.316 11.377 1.00 0.00 N ATOM 318 CA GLU A 23 1.742 4.310 11.183 1.00 0.00 C ATOM 319 C GLU A 23 0.390 3.626 10.968 1.00 0.00 C ATOM 320 O GLU A 23 -0.645 4.289 10.922 1.00 0.00 O ATOM 321 CB GLU A 23 2.079 5.237 10.013 1.00 0.00 C ATOM 322 CG GLU A 23 3.380 5.998 10.275 1.00 0.00 C ATOM 323 CD GLU A 23 3.213 6.988 11.430 1.00 0.00 C ATOM 324 OE1 GLU A 23 2.530 8.012 11.275 1.00 0.00 O ATOM 325 OE2 GLU A 23 3.823 6.664 12.519 1.00 0.00 O ATOM 0 H GLU A 23 3.243 3.007 10.520 1.00 0.00 H new ATOM 0 HA GLU A 23 1.679 4.922 12.083 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.173 4.653 9.097 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.264 5.944 9.858 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.177 5.293 10.508 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.681 6.532 9.374 1.00 0.00 H new ATOM 333 N ALA A 24 0.443 2.308 10.842 1.00 0.00 N ATOM 334 CA ALA A 24 -0.764 1.527 10.633 1.00 0.00 C ATOM 335 C ALA A 24 -1.248 1.718 9.194 1.00 0.00 C ATOM 336 O ALA A 24 -1.226 0.780 8.399 1.00 0.00 O ATOM 337 CB ALA A 24 -1.821 1.935 11.662 1.00 0.00 C ATOM 0 H ALA A 24 1.303 1.761 10.881 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.563 0.465 10.775 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.727 1.349 11.505 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.440 1.752 12.667 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.050 2.995 11.548 1.00 0.00 H new ATOM 343 N ILE A 25 -1.672 2.939 8.903 1.00 0.00 N ATOM 344 CA ILE A 25 -2.159 3.265 7.574 1.00 0.00 C ATOM 345 C ILE A 25 -0.992 3.748 6.711 1.00 0.00 C ATOM 346 O ILE A 25 -0.839 4.947 6.481 1.00 0.00 O ATOM 347 CB ILE A 25 -3.316 4.263 7.657 1.00 0.00 C ATOM 348 CG1 ILE A 25 -4.372 3.796 8.661 1.00 0.00 C ATOM 349 CG2 ILE A 25 -3.916 4.524 6.274 1.00 0.00 C ATOM 350 CD1 ILE A 25 -4.495 4.781 9.825 1.00 0.00 C ATOM 0 H ILE A 25 -1.688 3.715 9.565 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.567 2.378 7.091 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.923 5.212 8.021 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.335 3.696 8.161 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.106 2.810 9.041 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -4.736 5.237 6.362 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -3.149 4.933 5.616 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.291 3.589 5.858 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.252 4.426 10.524 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.536 4.860 10.338 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.784 5.760 9.444 1.00 0.00 H new ATOM 362 N CYS A 26 -0.197 2.790 6.257 1.00 0.00 N ATOM 363 CA CYS A 26 0.952 3.102 5.425 1.00 0.00 C ATOM 364 C CYS A 26 0.505 3.083 3.962 1.00 0.00 C ATOM 365 O CYS A 26 1.325 2.916 3.060 1.00 0.00 O ATOM 366 CB CYS A 26 2.113 2.139 5.679 1.00 0.00 C ATOM 367 SG CYS A 26 2.646 2.024 7.426 1.00 0.00 S ATOM 0 H CYS A 26 -0.326 1.797 6.450 1.00 0.00 H new ATOM 0 HA CYS A 26 1.327 4.094 5.677 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.824 1.146 5.336 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.964 2.451 5.074 1.00 0.00 H new ATOM 372 N ALA A 27 -0.795 3.256 3.771 1.00 0.00 N ATOM 373 CA ALA A 27 -1.361 3.260 2.433 1.00 0.00 C ATOM 374 C ALA A 27 -1.356 4.689 1.887 1.00 0.00 C ATOM 375 O ALA A 27 -0.487 5.053 1.096 1.00 0.00 O ATOM 376 CB ALA A 27 -2.765 2.655 2.470 1.00 0.00 C ATOM 0 H ALA A 27 -1.472 3.394 4.521 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.761 2.647 1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.189 2.658 1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.710 1.630 2.837 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.398 3.245 3.133 1.00 0.00 H new ATOM 382 N THR A 28 -2.337 5.461 2.330 1.00 0.00 N ATOM 383 CA THR A 28 -2.457 6.843 1.896 1.00 0.00 C ATOM 384 C THR A 28 -1.279 7.669 2.415 1.00 0.00 C ATOM 385 O THR A 28 -0.983 8.738 1.882 1.00 0.00 O ATOM 386 CB THR A 28 -3.818 7.367 2.359 1.00 0.00 C ATOM 387 OG1 THR A 28 -3.981 6.809 3.660 1.00 0.00 O ATOM 388 CG2 THR A 28 -4.977 6.779 1.553 1.00 0.00 C ATOM 0 H THR A 28 -3.057 5.156 2.985 1.00 0.00 H new ATOM 0 HA THR A 28 -2.415 6.922 0.810 1.00 0.00 H new ATOM 0 HB THR A 28 -3.835 8.454 2.278 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.838 7.099 4.035 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.919 7.184 1.922 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.858 7.039 0.501 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.981 5.694 1.660 1.00 0.00 H new ATOM 396 N TYR A 29 -0.637 7.143 3.448 1.00 0.00 N ATOM 397 CA TYR A 29 0.503 7.818 4.044 1.00 0.00 C ATOM 398 C TYR A 29 1.729 7.733 3.134 1.00 0.00 C ATOM 399 O TYR A 29 2.575 8.625 3.140 1.00 0.00 O ATOM 400 CB TYR A 29 0.798 7.076 5.349 1.00 0.00 C ATOM 401 CG TYR A 29 2.044 7.576 6.081 1.00 0.00 C ATOM 402 CD1 TYR A 29 1.967 8.691 6.891 1.00 0.00 C ATOM 403 CD2 TYR A 29 3.245 6.913 5.932 1.00 0.00 C ATOM 404 CE1 TYR A 29 3.141 9.162 7.581 1.00 0.00 C ATOM 405 CE2 TYR A 29 4.418 7.384 6.622 1.00 0.00 C ATOM 406 CZ TYR A 29 4.308 8.485 7.412 1.00 0.00 C ATOM 407 OH TYR A 29 5.416 8.930 8.064 1.00 0.00 O ATOM 0 H TYR A 29 -0.885 6.257 3.887 1.00 0.00 H new ATOM 0 HA TYR A 29 0.283 8.873 4.204 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.062 7.171 6.011 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.918 6.015 5.132 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.027 9.210 7.008 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.305 6.041 5.298 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.095 10.033 8.218 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.364 6.874 6.514 1.00 0.00 H new ATOM 0 HH TYR A 29 6.176 8.349 7.851 1.00 0.00 H new ATOM 417 N THR A 30 1.786 6.650 2.372 1.00 0.00 N ATOM 418 CA THR A 30 2.895 6.436 1.458 1.00 0.00 C ATOM 419 C THR A 30 2.493 6.820 0.032 1.00 0.00 C ATOM 420 O THR A 30 3.342 7.186 -0.779 1.00 0.00 O ATOM 421 CB THR A 30 3.343 4.979 1.591 1.00 0.00 C ATOM 422 OG1 THR A 30 4.690 4.986 1.127 1.00 0.00 O ATOM 423 CG2 THR A 30 2.618 4.052 0.613 1.00 0.00 C ATOM 0 H THR A 30 1.082 5.912 2.369 1.00 0.00 H new ATOM 0 HA THR A 30 3.742 7.076 1.707 1.00 0.00 H new ATOM 0 HB THR A 30 3.169 4.638 2.612 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.871 4.158 0.635 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.973 3.030 0.749 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.545 4.092 0.801 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.819 4.373 -0.409 1.00 0.00 H new ATOM 431 N GLY A 31 1.198 6.724 -0.229 1.00 0.00 N ATOM 432 CA GLY A 31 0.673 7.057 -1.543 1.00 0.00 C ATOM 433 C GLY A 31 -0.325 5.999 -2.019 1.00 0.00 C ATOM 434 O GLY A 31 -1.268 6.312 -2.744 1.00 0.00 O ATOM 0 H GLY A 31 0.497 6.421 0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.186 8.032 -1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.493 7.136 -2.257 1.00 0.00 H new ATOM 438 N CYS A 32 -0.082 4.768 -1.592 1.00 0.00 N ATOM 439 CA CYS A 32 -0.947 3.662 -1.966 1.00 0.00 C ATOM 440 C CYS A 32 -2.378 4.009 -1.548 1.00 0.00 C ATOM 441 O CYS A 32 -2.590 4.905 -0.733 1.00 0.00 O ATOM 442 CB CYS A 32 -0.477 2.343 -1.349 1.00 0.00 C ATOM 443 SG CYS A 32 1.293 1.961 -1.613 1.00 0.00 S ATOM 0 H CYS A 32 0.701 4.512 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.909 3.516 -3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.673 2.369 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.075 1.531 -1.762 1.00 0.00 H new ATOM 448 N ILE A 33 -3.322 3.282 -2.127 1.00 0.00 N ATOM 449 CA ILE A 33 -4.726 3.502 -1.826 1.00 0.00 C ATOM 450 C ILE A 33 -5.373 2.172 -1.434 1.00 0.00 C ATOM 451 O ILE A 33 -4.939 1.111 -1.880 1.00 0.00 O ATOM 452 CB ILE A 33 -5.422 4.203 -2.994 1.00 0.00 C ATOM 453 CG1 ILE A 33 -5.307 3.376 -4.277 1.00 0.00 C ATOM 454 CG2 ILE A 33 -4.885 5.624 -3.179 1.00 0.00 C ATOM 455 CD1 ILE A 33 -4.104 3.821 -5.110 1.00 0.00 C ATOM 0 H ILE A 33 -3.142 2.540 -2.803 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.832 4.173 -0.974 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.483 4.287 -2.759 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -5.209 2.320 -4.026 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -6.219 3.481 -4.864 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.396 6.100 -4.016 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.061 6.200 -2.271 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.815 5.585 -3.383 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.045 3.217 -6.016 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.217 4.871 -5.380 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.191 3.692 -4.528 1.00 0.00 H new ATOM 467 N ILE A 34 -6.401 2.272 -0.604 1.00 0.00 N ATOM 468 CA ILE A 34 -7.112 1.091 -0.147 1.00 0.00 C ATOM 469 C ILE A 34 -8.398 0.928 -0.961 1.00 0.00 C ATOM 470 O ILE A 34 -9.105 1.902 -1.212 1.00 0.00 O ATOM 471 CB ILE A 34 -7.345 1.156 1.364 1.00 0.00 C ATOM 472 CG1 ILE A 34 -6.046 1.478 2.105 1.00 0.00 C ATOM 473 CG2 ILE A 34 -7.993 -0.132 1.875 1.00 0.00 C ATOM 474 CD1 ILE A 34 -6.286 1.584 3.612 1.00 0.00 C ATOM 0 H ILE A 34 -6.758 3.154 -0.236 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.512 0.197 -0.315 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.042 1.969 1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.307 0.702 1.905 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.633 2.415 1.732 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.148 -0.059 2.952 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.953 -0.278 1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.341 -0.978 1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.347 1.814 4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.007 2.377 3.811 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.676 0.637 3.986 1.00 0.00 H new ATOM 486 N ILE A 35 -8.661 -0.311 -1.350 1.00 0.00 N ATOM 487 CA ILE A 35 -9.849 -0.614 -2.130 1.00 0.00 C ATOM 488 C ILE A 35 -10.626 -1.743 -1.450 1.00 0.00 C ATOM 489 O ILE A 35 -10.042 -2.570 -0.752 1.00 0.00 O ATOM 490 CB ILE A 35 -9.474 -0.912 -3.583 1.00 0.00 C ATOM 491 CG1 ILE A 35 -8.642 -2.192 -3.682 1.00 0.00 C ATOM 492 CG2 ILE A 35 -8.766 0.283 -4.223 1.00 0.00 C ATOM 493 CD1 ILE A 35 -8.752 -2.810 -5.078 1.00 0.00 C ATOM 0 H ILE A 35 -8.072 -1.117 -1.140 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.511 0.251 -2.168 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.392 -1.080 -4.146 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.598 -1.970 -3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.981 -2.909 -2.935 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.511 0.044 -5.255 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.426 1.150 -4.204 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.856 0.507 -3.667 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.151 -3.719 -5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.794 -3.053 -5.287 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.389 -2.099 -5.820 1.00 0.00 H new ATOM 505 N PRO A 36 -11.965 -1.742 -1.685 1.00 0.00 N ATOM 506 CA PRO A 36 -12.828 -2.757 -1.104 1.00 0.00 C ATOM 507 C PRO A 36 -12.667 -4.094 -1.829 1.00 0.00 C ATOM 508 O PRO A 36 -12.431 -5.123 -1.197 1.00 0.00 O ATOM 509 CB PRO A 36 -14.233 -2.187 -1.212 1.00 0.00 C ATOM 510 CG PRO A 36 -14.159 -1.091 -2.262 1.00 0.00 C ATOM 511 CD PRO A 36 -12.692 -0.778 -2.507 1.00 0.00 C ATOM 0 HA PRO A 36 -12.580 -2.976 -0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.946 -2.959 -1.502 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.567 -1.788 -0.254 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.640 -1.414 -3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.688 -0.200 -1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.435 -0.883 -3.561 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.453 0.246 -2.221 1.00 0.00 H new ATOM 519 N GLY A 37 -12.802 -4.037 -3.146 1.00 0.00 N ATOM 520 CA GLY A 37 -12.675 -5.231 -3.964 1.00 0.00 C ATOM 521 C GLY A 37 -11.216 -5.473 -4.357 1.00 0.00 C ATOM 522 O GLY A 37 -10.303 -5.140 -3.603 1.00 0.00 O ATOM 0 H GLY A 37 -12.998 -3.182 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -13.056 -6.093 -3.417 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -13.285 -5.128 -4.861 1.00 0.00 H new ATOM 526 N ALA A 38 -11.043 -6.052 -5.536 1.00 0.00 N ATOM 527 CA ALA A 38 -9.711 -6.343 -6.038 1.00 0.00 C ATOM 528 C ALA A 38 -9.505 -5.625 -7.373 1.00 0.00 C ATOM 529 O ALA A 38 -8.606 -5.972 -8.137 1.00 0.00 O ATOM 530 CB ALA A 38 -9.529 -7.858 -6.156 1.00 0.00 C ATOM 0 H ALA A 38 -11.803 -6.327 -6.158 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.952 -5.977 -5.347 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.530 -8.076 -6.533 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.656 -8.317 -5.176 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -10.272 -8.261 -6.844 1.00 0.00 H new ATOM 536 N THR A 39 -10.355 -4.637 -7.614 1.00 0.00 N ATOM 537 CA THR A 39 -10.278 -3.867 -8.844 1.00 0.00 C ATOM 538 C THR A 39 -9.563 -2.538 -8.597 1.00 0.00 C ATOM 539 O THR A 39 -10.167 -1.587 -8.103 1.00 0.00 O ATOM 540 CB THR A 39 -11.698 -3.702 -9.388 1.00 0.00 C ATOM 541 OG1 THR A 39 -12.191 -5.035 -9.484 1.00 0.00 O ATOM 542 CG2 THR A 39 -11.717 -3.192 -10.830 1.00 0.00 C ATOM 0 H THR A 39 -11.100 -4.352 -6.978 1.00 0.00 H new ATOM 0 HA THR A 39 -9.684 -4.384 -9.598 1.00 0.00 H new ATOM 0 HB THR A 39 -12.252 -3.012 -8.752 1.00 0.00 H new ATOM 0 HG1 THR A 39 -13.109 -5.020 -9.828 1.00 0.00 H new ATOM 0 HG21 THR A 39 -12.749 -3.093 -11.167 1.00 0.00 H new ATOM 0 HG22 THR A 39 -11.224 -2.221 -10.879 1.00 0.00 H new ATOM 0 HG23 THR A 39 -11.192 -3.898 -11.473 1.00 0.00 H new ATOM 550 N CYS A 40 -8.287 -2.514 -8.951 1.00 0.00 N ATOM 551 CA CYS A 40 -7.483 -1.316 -8.774 1.00 0.00 C ATOM 552 C CYS A 40 -7.924 -0.283 -9.813 1.00 0.00 C ATOM 553 O CYS A 40 -8.388 -0.644 -10.894 1.00 0.00 O ATOM 554 CB CYS A 40 -5.986 -1.620 -8.871 1.00 0.00 C ATOM 555 SG CYS A 40 -5.357 -2.788 -7.611 1.00 0.00 S ATOM 0 H CYS A 40 -7.789 -3.305 -9.360 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.641 -0.914 -7.773 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.776 -2.027 -9.860 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.433 -0.684 -8.787 1.00 0.00 H new ATOM 560 N PRO A 41 -7.761 1.014 -9.439 1.00 0.00 N ATOM 561 CA PRO A 41 -8.137 2.101 -10.327 1.00 0.00 C ATOM 562 C PRO A 41 -7.120 2.263 -11.458 1.00 0.00 C ATOM 563 O PRO A 41 -6.405 3.262 -11.517 1.00 0.00 O ATOM 564 CB PRO A 41 -8.228 3.326 -9.431 1.00 0.00 C ATOM 565 CG PRO A 41 -7.453 2.979 -8.170 1.00 0.00 C ATOM 566 CD PRO A 41 -7.215 1.478 -8.167 1.00 0.00 C ATOM 0 HA PRO A 41 -9.085 1.921 -10.833 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -7.803 4.201 -9.922 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -9.266 3.563 -9.198 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.505 3.516 -8.145 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -8.012 3.279 -7.284 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -6.153 1.246 -8.083 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.713 1.000 -7.324 1.00 0.00 H new ATOM 574 N GLY A 42 -7.087 1.265 -12.328 1.00 0.00 N ATOM 575 CA GLY A 42 -6.169 1.283 -13.455 1.00 0.00 C ATOM 576 C GLY A 42 -5.188 0.112 -13.382 1.00 0.00 C ATOM 577 O GLY A 42 -5.573 -1.004 -13.037 1.00 0.00 O ATOM 0 H GLY A 42 -7.681 0.438 -12.276 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.731 1.233 -14.387 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.618 2.223 -13.465 1.00 0.00 H new ATOM 581 N ASP A 43 -3.939 0.406 -13.713 1.00 0.00 N ATOM 582 CA ASP A 43 -2.900 -0.609 -13.689 1.00 0.00 C ATOM 583 C ASP A 43 -2.478 -0.868 -12.242 1.00 0.00 C ATOM 584 O ASP A 43 -2.808 -1.907 -11.671 1.00 0.00 O ATOM 585 CB ASP A 43 -1.665 -0.151 -14.467 1.00 0.00 C ATOM 586 CG ASP A 43 -1.794 -0.228 -15.990 1.00 0.00 C ATOM 587 OD1 ASP A 43 -2.865 -0.551 -16.524 1.00 0.00 O ATOM 588 OD2 ASP A 43 -0.720 0.063 -16.643 1.00 0.00 O ATOM 0 H ASP A 43 -3.623 1.333 -13.999 1.00 0.00 H new ATOM 0 HA ASP A 43 -3.301 -1.513 -14.148 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.440 0.878 -14.188 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.814 -0.758 -14.158 1.00 0.00 H new ATOM 594 N TYR A 44 -1.755 0.095 -11.688 1.00 0.00 N ATOM 595 CA TYR A 44 -1.285 -0.016 -10.318 1.00 0.00 C ATOM 596 C TYR A 44 -0.864 -1.451 -9.997 1.00 0.00 C ATOM 597 O TYR A 44 -1.229 -1.990 -8.953 1.00 0.00 O ATOM 598 CB TYR A 44 -2.473 0.365 -9.433 1.00 0.00 C ATOM 599 CG TYR A 44 -2.808 1.858 -9.449 1.00 0.00 C ATOM 600 CD1 TYR A 44 -3.379 2.425 -10.570 1.00 0.00 C ATOM 601 CD2 TYR A 44 -2.538 2.638 -8.343 1.00 0.00 C ATOM 602 CE1 TYR A 44 -3.694 3.830 -10.586 1.00 0.00 C ATOM 603 CE2 TYR A 44 -2.853 4.043 -8.358 1.00 0.00 C ATOM 604 CZ TYR A 44 -3.416 4.570 -9.479 1.00 0.00 C ATOM 605 OH TYR A 44 -3.713 5.897 -9.494 1.00 0.00 O ATOM 0 H TYR A 44 -1.484 0.956 -12.164 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.420 0.627 -10.156 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.349 -0.197 -9.757 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.261 0.062 -8.408 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.590 1.815 -11.436 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.090 2.194 -7.466 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.141 4.286 -11.457 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.647 4.664 -7.499 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.461 6.298 -8.636 1.00 0.00 H new ATOM 615 N ALA A 45 -0.102 -2.030 -10.913 1.00 0.00 N ATOM 616 CA ALA A 45 0.372 -3.393 -10.741 1.00 0.00 C ATOM 617 C ALA A 45 1.679 -3.376 -9.946 1.00 0.00 C ATOM 618 O ALA A 45 2.759 -3.511 -10.519 1.00 0.00 O ATOM 619 CB ALA A 45 0.530 -4.055 -12.111 1.00 0.00 C ATOM 0 H ALA A 45 0.199 -1.580 -11.777 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.350 -3.983 -10.176 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.886 -5.077 -11.982 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.433 -4.067 -12.622 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.250 -3.493 -12.706 1.00 0.00 H new ATOM 625 N ASN A 46 1.538 -3.210 -8.639 1.00 0.00 N ATOM 626 CA ASN A 46 2.694 -3.175 -7.760 1.00 0.00 C ATOM 627 C ASN A 46 2.374 -3.937 -6.473 1.00 0.00 C ATOM 628 O ASN A 46 2.143 -3.329 -5.428 1.00 0.00 O ATOM 629 CB ASN A 46 3.054 -1.737 -7.381 1.00 0.00 C ATOM 630 CG ASN A 46 3.498 -0.941 -8.610 1.00 0.00 C ATOM 631 OD1 ASN A 46 4.661 -0.919 -8.981 1.00 0.00 O ATOM 632 ND2 ASN A 46 2.511 -0.290 -9.219 1.00 0.00 N ATOM 0 H ASN A 46 0.640 -3.098 -8.168 1.00 0.00 H new ATOM 0 HA ASN A 46 3.533 -3.630 -8.287 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.193 -1.252 -6.921 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.852 -1.742 -6.639 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.705 0.270 -10.049 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.560 -0.351 -8.856 1.00 0.00 H new