USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 271 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 6 CYS SG : rot 87:sc= 0.214 USER MOD Set 1.2: A 9 CYS SG : rot -101:sc= 1.6 USER MOD Set 1.3: A 26 CYS SG : rot -162:sc= -0.867! USER MOD Set 1.4: A 29 CYS SG : rot 160:sc= -0.875! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -111:sc= 0.064 (180deg=-0.0689) USER MOD Single : A 4 TYR OH : rot 30:sc= -0.572 USER MOD Single : A 7 THR OG1 : rot -82:sc= 0.91 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -49:sc= 0.932 USER MOD Single : A 32 SER OG : rot 165:sc= -2.57! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -2.18! C(o=-2.2!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.774 -1.148 1.824 1.00 1.00 N ATOM 2 CA MET A 1 6.868 0.297 1.935 1.00 1.00 C ATOM 3 C MET A 1 6.519 0.973 0.608 1.00 1.00 C ATOM 4 O MET A 1 7.239 0.825 -0.378 1.00 1.00 O ATOM 5 CB MET A 1 8.289 0.687 2.348 1.00 1.00 C ATOM 6 CG MET A 1 8.614 0.171 3.750 1.00 1.00 C ATOM 7 SD MET A 1 9.764 -1.191 3.649 1.00 1.00 S ATOM 8 CE MET A 1 11.257 -0.376 4.191 1.00 1.00 C ATOM 0 H1 MET A 1 5.967 -1.487 2.385 1.00 1.00 H new ATOM 0 H2 MET A 1 6.638 -1.412 0.827 1.00 1.00 H new ATOM 0 H3 MET A 1 7.650 -1.581 2.180 1.00 1.00 H new ATOM 0 HA MET A 1 6.156 0.631 2.690 1.00 1.00 H new ATOM 0 HB2 MET A 1 9.004 0.281 1.632 1.00 1.00 H new ATOM 0 HB3 MET A 1 8.394 1.772 2.323 1.00 1.00 H new ATOM 0 HG2 MET A 1 9.040 0.974 4.352 1.00 1.00 H new ATOM 0 HG3 MET A 1 7.700 -0.151 4.249 1.00 1.00 H new ATOM 0 HE1 MET A 1 12.082 -1.088 4.188 1.00 1.00 H new ATOM 0 HE2 MET A 1 11.487 0.449 3.516 1.00 1.00 H new ATOM 0 HE3 MET A 1 11.115 0.010 5.200 1.00 1.00 H new ATOM 18 N ASP A 2 5.411 1.701 0.624 1.00 1.00 N ATOM 19 CA ASP A 2 4.957 2.399 -0.566 1.00 1.00 C ATOM 20 C ASP A 2 4.825 3.893 -0.256 1.00 1.00 C ATOM 21 O ASP A 2 5.478 4.721 -0.889 1.00 1.00 O ATOM 22 CB ASP A 2 3.587 1.888 -1.015 1.00 1.00 C ATOM 23 CG ASP A 2 3.262 2.123 -2.492 1.00 1.00 C ATOM 24 OD1 ASP A 2 4.163 2.191 -3.342 1.00 1.00 O ATOM 25 OD2 ASP A 2 2.006 2.241 -2.762 1.00 1.00 O ATOM 0 H ASP A 2 4.815 1.822 1.443 1.00 1.00 H new ATOM 0 HA ASP A 2 5.685 2.224 -1.358 1.00 1.00 H new ATOM 0 HB2 ASP A 2 3.530 0.819 -0.812 1.00 1.00 H new ATOM 0 HB3 ASP A 2 2.820 2.369 -0.409 1.00 1.00 H new ATOM 31 N ILE A 3 3.976 4.189 0.717 1.00 1.00 N ATOM 32 CA ILE A 3 3.750 5.568 1.118 1.00 1.00 C ATOM 33 C ILE A 3 3.395 5.610 2.606 1.00 1.00 C ATOM 34 O ILE A 3 2.696 4.748 3.135 1.00 1.00 O ATOM 35 CB ILE A 3 2.702 6.223 0.216 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.299 6.581 -1.146 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.071 7.437 0.902 1.00 1.00 C ATOM 38 CD1 ILE A 3 2.268 7.292 -2.026 1.00 1.00 C ATOM 0 H ILE A 3 3.437 3.499 1.239 1.00 1.00 H new ATOM 0 HA ILE A 3 4.659 6.156 0.990 1.00 1.00 H new ATOM 0 HB ILE A 3 1.904 5.502 0.039 1.00 1.00 H new ATOM 0 HG12 ILE A 3 4.169 7.223 -1.008 1.00 1.00 H new ATOM 0 HG13 ILE A 3 3.646 5.676 -1.645 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.330 7.884 0.240 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.588 7.122 1.827 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.845 8.170 1.128 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.718 7.536 -2.989 1.00 1.00 H new ATOM 0 HD12 ILE A 3 1.410 6.638 -2.181 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.942 8.209 -1.535 1.00 1.00 H new ATOM 50 N TYR A 4 3.900 6.648 3.277 1.00 1.00 N ATOM 51 CA TYR A 4 3.658 6.830 4.694 1.00 1.00 C ATOM 52 C TYR A 4 3.101 8.224 4.946 1.00 1.00 C ATOM 53 O TYR A 4 3.871 9.184 4.930 1.00 1.00 O ATOM 54 CB TYR A 4 4.958 6.620 5.464 1.00 1.00 C ATOM 55 CG TYR A 4 5.385 5.173 5.542 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.667 4.275 6.340 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.499 4.732 4.819 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.061 2.933 6.413 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.894 3.391 4.892 1.00 1.00 C ATOM 60 CZ TYR A 4 6.175 2.492 5.689 1.00 1.00 C ATOM 61 OH TYR A 4 6.560 1.184 5.761 1.00 1.00 O ATOM 0 H TYR A 4 4.479 7.372 2.853 1.00 1.00 H new ATOM 0 HA TYR A 4 2.926 6.099 5.038 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.750 7.199 4.989 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.840 7.011 6.475 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.809 4.617 6.900 1.00 1.00 H new ATOM 0 HD2 TYR A 4 7.054 5.426 4.205 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.506 2.239 7.027 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.753 3.050 4.334 1.00 1.00 H new ATOM 0 HH TYR A 4 5.775 0.620 5.922 1.00 1.00 H new ATOM 71 N VAL A 5 1.798 8.311 5.172 1.00 1.00 N ATOM 72 CA VAL A 5 1.165 9.594 5.424 1.00 1.00 C ATOM 73 C VAL A 5 0.741 9.669 6.892 1.00 1.00 C ATOM 74 O VAL A 5 0.095 8.754 7.403 1.00 1.00 O ATOM 75 CB VAL A 5 0.002 9.804 4.454 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.589 11.208 4.602 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.438 9.542 3.011 1.00 1.00 C ATOM 0 H VAL A 5 1.163 7.513 5.186 1.00 1.00 H new ATOM 0 HA VAL A 5 1.868 10.408 5.247 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.777 9.084 4.705 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.414 11.331 3.901 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.954 11.344 5.620 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.180 11.951 4.391 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.408 9.698 2.341 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.243 10.226 2.744 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.789 8.514 2.918 1.00 1.00 H new ATOM 87 N CYS A 6 1.121 10.767 7.530 1.00 1.00 N ATOM 88 CA CYS A 6 0.787 10.972 8.929 1.00 1.00 C ATOM 89 C CYS A 6 -0.733 11.095 9.048 1.00 1.00 C ATOM 90 O CYS A 6 -1.392 11.601 8.139 1.00 1.00 O ATOM 91 CB CYS A 6 1.504 12.193 9.509 1.00 1.00 C ATOM 92 SG CYS A 6 1.532 12.271 11.337 1.00 1.00 S ATOM 0 H CYS A 6 1.657 11.523 7.104 1.00 1.00 H new ATOM 0 HA CYS A 6 1.129 10.119 9.515 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.531 12.201 9.143 1.00 1.00 H new ATOM 0 HB3 CYS A 6 1.023 13.094 9.128 1.00 1.00 H new ATOM 0 HG CYS A 6 2.559 11.611 11.784 1.00 1.00 H new ATOM 97 N THR A 7 -1.248 10.624 10.174 1.00 1.00 N ATOM 98 CA THR A 7 -2.678 10.675 10.423 1.00 1.00 C ATOM 99 C THR A 7 -2.999 11.739 11.474 1.00 1.00 C ATOM 100 O THR A 7 -4.091 11.747 12.041 1.00 1.00 O ATOM 101 CB THR A 7 -3.140 9.271 10.818 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.390 8.978 11.995 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.694 8.204 9.817 1.00 1.00 C ATOM 0 H THR A 7 -0.700 10.205 10.925 1.00 1.00 H new ATOM 0 HA THR A 7 -3.225 10.972 9.528 1.00 1.00 H new ATOM 0 HB THR A 7 -4.227 9.257 10.903 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.497 8.663 11.744 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.048 7.227 10.145 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.110 8.430 8.835 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.606 8.194 9.757 1.00 1.00 H new ATOM 111 N VAL A 8 -2.028 12.610 11.703 1.00 1.00 N ATOM 112 CA VAL A 8 -2.193 13.677 12.677 1.00 1.00 C ATOM 113 C VAL A 8 -2.271 15.020 11.947 1.00 1.00 C ATOM 114 O VAL A 8 -3.181 15.811 12.191 1.00 1.00 O ATOM 115 CB VAL A 8 -1.066 13.622 13.709 1.00 1.00 C ATOM 116 CG1 VAL A 8 -1.086 14.859 14.609 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.145 12.339 14.539 1.00 1.00 C ATOM 0 H VAL A 8 -1.124 12.599 11.231 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.125 13.551 13.227 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.118 13.615 13.170 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.274 14.795 15.334 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.959 15.754 14.000 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.039 14.911 15.135 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.332 12.325 15.265 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.100 12.303 15.063 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.059 11.474 13.881 1.00 1.00 H new ATOM 127 N CYS A 9 -1.304 15.235 11.067 1.00 1.00 N ATOM 128 CA CYS A 9 -1.251 16.469 10.301 1.00 1.00 C ATOM 129 C CYS A 9 -1.632 16.152 8.854 1.00 1.00 C ATOM 130 O CYS A 9 -2.102 17.025 8.126 1.00 1.00 O ATOM 131 CB CYS A 9 0.122 17.136 10.397 1.00 1.00 C ATOM 132 SG CYS A 9 1.542 16.006 10.164 1.00 1.00 S ATOM 0 H CYS A 9 -0.551 14.576 10.867 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.960 17.187 10.713 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.179 17.927 9.650 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.211 17.613 11.373 1.00 1.00 H new ATOM 0 HG CYS A 9 2.052 15.705 11.321 1.00 1.00 H new ATOM 137 N GLY A 10 -1.415 14.900 8.478 1.00 1.00 N ATOM 138 CA GLY A 10 -1.730 14.457 7.131 1.00 1.00 C ATOM 139 C GLY A 10 -0.510 14.579 6.216 1.00 1.00 C ATOM 140 O GLY A 10 -0.605 14.528 4.991 1.00 1.00 O ATOM 0 H GLY A 10 -1.024 14.178 9.084 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.070 13.421 7.155 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.551 15.052 6.731 1.00 1.00 H new ATOM 144 N TYR A 11 0.654 14.745 6.846 1.00 1.00 N ATOM 145 CA TYR A 11 1.902 14.880 6.121 1.00 1.00 C ATOM 146 C TYR A 11 2.065 13.717 5.153 1.00 1.00 C ATOM 147 O TYR A 11 1.412 12.691 5.341 1.00 1.00 O ATOM 148 CB TYR A 11 3.062 14.926 7.112 1.00 1.00 C ATOM 149 CG TYR A 11 4.397 15.207 6.465 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.546 16.314 5.621 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.484 14.360 6.708 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.784 16.574 5.020 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.722 14.620 6.107 1.00 1.00 C ATOM 154 CZ TYR A 11 6.873 15.728 5.264 1.00 1.00 C ATOM 155 OH TYR A 11 8.078 15.981 4.678 1.00 1.00 O ATOM 0 H TYR A 11 0.750 14.788 7.861 1.00 1.00 H new ATOM 0 HA TYR A 11 1.895 15.806 5.546 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.861 15.694 7.859 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.116 13.974 7.640 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.707 16.967 5.433 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.368 13.506 7.359 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.899 17.427 4.368 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.561 13.966 6.294 1.00 1.00 H new ATOM 0 HH TYR A 11 8.725 15.299 4.953 1.00 1.00 H new ATOM 165 N GLU A 12 2.918 13.891 4.154 1.00 1.00 N ATOM 166 CA GLU A 12 3.147 12.842 3.174 1.00 1.00 C ATOM 167 C GLU A 12 4.642 12.529 3.073 1.00 1.00 C ATOM 168 O GLU A 12 5.487 13.413 2.956 1.00 1.00 O ATOM 169 CB GLU A 12 2.574 13.232 1.811 1.00 1.00 C ATOM 170 CG GLU A 12 1.173 12.648 1.617 1.00 1.00 C ATOM 171 CD GLU A 12 0.814 12.564 0.132 1.00 1.00 C ATOM 172 OE1 GLU A 12 1.124 13.490 -0.633 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.192 11.491 -0.220 1.00 1.00 O ATOM 0 H GLU A 12 3.459 14.742 4.002 1.00 1.00 H new ATOM 0 HA GLU A 12 2.629 11.942 3.504 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.534 14.318 1.727 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.233 12.875 1.020 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.124 11.655 2.063 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.442 13.267 2.137 1.00 1.00 H new ATOM 181 N TYR A 13 4.950 11.231 3.119 1.00 1.00 N ATOM 182 CA TYR A 13 6.321 10.770 3.037 1.00 1.00 C ATOM 183 C TYR A 13 6.534 10.013 1.735 1.00 1.00 C ATOM 184 O TYR A 13 5.556 9.554 1.147 1.00 1.00 O ATOM 185 CB TYR A 13 6.629 9.879 4.237 1.00 1.00 C ATOM 186 CG TYR A 13 8.064 9.409 4.288 1.00 1.00 C ATOM 187 CD1 TYR A 13 9.095 10.331 4.508 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.363 8.053 4.113 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.424 9.896 4.554 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.692 7.618 4.159 1.00 1.00 C ATOM 191 CZ TYR A 13 10.723 8.540 4.379 1.00 1.00 C ATOM 192 OH TYR A 13 12.019 8.116 4.423 1.00 1.00 O ATOM 0 H TYR A 13 4.260 10.486 3.213 1.00 1.00 H new ATOM 0 HA TYR A 13 6.998 11.624 3.052 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.401 10.425 5.152 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.971 9.010 4.212 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.864 11.378 4.642 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.568 7.342 3.942 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.219 10.607 4.725 1.00 1.00 H new ATOM 0 HE2 TYR A 13 9.923 6.571 4.025 1.00 1.00 H new ATOM 0 HH TYR A 13 12.569 8.686 3.846 1.00 1.00 H new ATOM 202 N ASP A 14 7.785 9.895 1.313 1.00 1.00 N ATOM 203 CA ASP A 14 8.097 9.191 0.081 1.00 1.00 C ATOM 204 C ASP A 14 9.277 8.249 0.323 1.00 1.00 C ATOM 205 O ASP A 14 10.442 8.608 0.171 1.00 1.00 O ATOM 206 CB ASP A 14 8.492 10.169 -1.027 1.00 1.00 C ATOM 207 CG ASP A 14 8.266 9.657 -2.452 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.155 9.243 -2.812 1.00 1.00 O ATOM 209 OD2 ASP A 14 9.304 9.697 -3.216 1.00 1.00 O ATOM 0 H ASP A 14 8.595 10.276 1.803 1.00 1.00 H new ATOM 0 HA ASP A 14 7.209 8.638 -0.226 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.927 11.092 -0.895 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.546 10.421 -0.910 1.00 1.00 H new ATOM 215 N PRO A 15 8.943 7.015 0.710 1.00 1.00 N ATOM 216 CA PRO A 15 9.896 5.963 0.992 1.00 1.00 C ATOM 217 C PRO A 15 11.072 6.068 0.031 1.00 1.00 C ATOM 218 O PRO A 15 10.983 5.539 -1.076 1.00 1.00 O ATOM 219 CB PRO A 15 9.123 4.665 0.772 1.00 1.00 C ATOM 220 CG PRO A 15 7.713 5.084 1.279 1.00 1.00 C ATOM 221 CD PRO A 15 7.584 6.558 0.901 1.00 1.00 C ATOM 0 HA PRO A 15 10.304 6.020 2.001 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.113 4.361 -0.275 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.538 3.834 1.342 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.931 4.486 0.811 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.622 4.942 2.356 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.994 6.683 -0.007 1.00 1.00 H new ATOM 0 HD3 PRO A 15 7.084 7.125 1.686 1.00 1.00 H new ATOM 229 N ALA A 16 12.132 6.736 0.461 1.00 1.00 N ATOM 230 CA ALA A 16 13.307 6.896 -0.379 1.00 1.00 C ATOM 231 C ALA A 16 14.388 7.646 0.401 1.00 1.00 C ATOM 232 O ALA A 16 14.689 8.800 0.100 1.00 1.00 O ATOM 233 CB ALA A 16 12.916 7.616 -1.672 1.00 1.00 C ATOM 0 H ALA A 16 12.202 7.173 1.380 1.00 1.00 H new ATOM 0 HA ALA A 16 13.715 5.924 -0.657 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.797 7.736 -2.302 1.00 1.00 H new ATOM 0 HB2 ALA A 16 12.167 7.029 -2.203 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.505 8.597 -1.432 1.00 1.00 H new ATOM 239 N PHE A 17 14.945 6.959 1.388 1.00 1.00 N ATOM 240 CA PHE A 17 15.986 7.546 2.214 1.00 1.00 C ATOM 241 C PHE A 17 16.953 6.473 2.720 1.00 1.00 C ATOM 242 O PHE A 17 16.893 5.323 2.288 1.00 1.00 O ATOM 243 CB PHE A 17 15.294 8.197 3.412 1.00 1.00 C ATOM 244 CG PHE A 17 14.861 9.644 3.170 1.00 1.00 C ATOM 245 CD1 PHE A 17 13.774 9.909 2.398 1.00 1.00 C ATOM 246 CD2 PHE A 17 15.565 10.667 3.726 1.00 1.00 C ATOM 247 CE1 PHE A 17 13.373 11.253 2.172 1.00 1.00 C ATOM 248 CE2 PHE A 17 15.164 12.010 3.502 1.00 1.00 C ATOM 249 CZ PHE A 17 14.077 12.274 2.730 1.00 1.00 C ATOM 0 H PHE A 17 14.695 6.001 1.634 1.00 1.00 H new ATOM 0 HA PHE A 17 16.558 8.269 1.633 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.418 7.606 3.677 1.00 1.00 H new ATOM 0 HB3 PHE A 17 15.969 8.169 4.268 1.00 1.00 H new ATOM 0 HD1 PHE A 17 13.215 9.097 1.956 1.00 1.00 H new ATOM 0 HD2 PHE A 17 16.430 10.457 4.338 1.00 1.00 H new ATOM 0 HE1 PHE A 17 12.510 11.464 1.558 1.00 1.00 H new ATOM 0 HE2 PHE A 17 15.722 12.822 3.945 1.00 1.00 H new ATOM 0 HZ PHE A 17 13.772 13.296 2.559 1.00 1.00 H new ATOM 259 N GLU A 18 17.823 6.888 3.629 1.00 1.00 N ATOM 260 CA GLU A 18 18.802 5.977 4.199 1.00 1.00 C ATOM 261 C GLU A 18 18.935 6.215 5.704 1.00 1.00 C ATOM 262 O GLU A 18 20.033 6.459 6.203 1.00 1.00 O ATOM 263 CB GLU A 18 20.155 6.119 3.499 1.00 1.00 C ATOM 264 CG GLU A 18 21.187 5.164 4.103 1.00 1.00 C ATOM 265 CD GLU A 18 22.514 5.882 4.360 1.00 1.00 C ATOM 266 OE1 GLU A 18 23.280 6.125 3.417 1.00 1.00 O ATOM 267 OE2 GLU A 18 22.737 6.190 5.593 1.00 1.00 O ATOM 0 H GLU A 18 17.871 7.843 3.985 1.00 1.00 H new ATOM 0 HA GLU A 18 18.454 4.956 4.042 1.00 1.00 H new ATOM 0 HB2 GLU A 18 20.042 5.912 2.435 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.509 7.146 3.588 1.00 1.00 H new ATOM 0 HG2 GLU A 18 20.805 4.753 5.037 1.00 1.00 H new ATOM 0 HG3 GLU A 18 21.349 4.324 3.428 1.00 1.00 H new ATOM 275 N ASP A 19 17.802 6.136 6.387 1.00 1.00 N ATOM 276 CA ASP A 19 17.778 6.339 7.825 1.00 1.00 C ATOM 277 C ASP A 19 16.340 6.214 8.330 1.00 1.00 C ATOM 278 O ASP A 19 15.587 7.188 8.319 1.00 1.00 O ATOM 279 CB ASP A 19 18.289 7.734 8.192 1.00 1.00 C ATOM 280 CG ASP A 19 19.426 7.757 9.216 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.596 7.969 8.866 1.00 1.00 O ATOM 282 OD2 ASP A 19 19.065 7.543 10.436 1.00 1.00 O ATOM 0 H ASP A 19 16.893 5.934 5.970 1.00 1.00 H new ATOM 0 HA ASP A 19 18.421 5.587 8.283 1.00 1.00 H new ATOM 0 HB2 ASP A 19 18.628 8.231 7.283 1.00 1.00 H new ATOM 0 HB3 ASP A 19 17.456 8.319 8.583 1.00 1.00 H new ATOM 288 N LEU A 20 16.000 5.009 8.761 1.00 1.00 N ATOM 289 CA LEU A 20 14.664 4.745 9.269 1.00 1.00 C ATOM 290 C LEU A 20 14.765 3.908 10.546 1.00 1.00 C ATOM 291 O LEU A 20 14.644 2.686 10.536 1.00 1.00 O ATOM 292 CB LEU A 20 13.794 4.107 8.183 1.00 1.00 C ATOM 293 CG LEU A 20 12.285 4.313 8.325 1.00 1.00 C ATOM 294 CD1 LEU A 20 11.570 4.064 6.995 1.00 1.00 C ATOM 295 CD2 LEU A 20 11.717 3.450 9.453 1.00 1.00 C ATOM 0 H LEU A 20 16.626 4.204 8.769 1.00 1.00 H new ATOM 0 HA LEU A 20 14.167 5.677 9.537 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.105 4.503 7.217 1.00 1.00 H new ATOM 0 HB3 LEU A 20 13.994 3.036 8.168 1.00 1.00 H new ATOM 0 HG LEU A 20 12.106 5.354 8.596 1.00 1.00 H new ATOM 0 HD11 LEU A 20 10.499 4.217 7.124 1.00 1.00 H new ATOM 0 HD12 LEU A 20 11.948 4.757 6.243 1.00 1.00 H new ATOM 0 HD13 LEU A 20 11.754 3.040 6.669 1.00 1.00 H new ATOM 0 HD21 LEU A 20 10.643 3.616 9.532 1.00 1.00 H new ATOM 0 HD22 LEU A 20 11.907 2.399 9.238 1.00 1.00 H new ATOM 0 HD23 LEU A 20 12.196 3.720 10.394 1.00 1.00 H new ATOM 307 N PRO A 21 14.993 4.607 11.661 1.00 1.00 N ATOM 308 CA PRO A 21 15.123 4.022 12.977 1.00 1.00 C ATOM 309 C PRO A 21 13.741 3.809 13.581 1.00 1.00 C ATOM 310 O PRO A 21 12.754 4.180 12.947 1.00 1.00 O ATOM 311 CB PRO A 21 15.921 5.044 13.784 1.00 1.00 C ATOM 312 CG PRO A 21 15.525 6.356 13.152 1.00 1.00 C ATOM 313 CD PRO A 21 15.141 6.045 11.707 1.00 1.00 C ATOM 0 HA PRO A 21 15.617 3.050 12.962 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.664 5.012 14.843 1.00 1.00 H new ATOM 0 HB3 PRO A 21 16.994 4.868 13.711 1.00 1.00 H new ATOM 0 HG2 PRO A 21 14.689 6.807 13.687 1.00 1.00 H new ATOM 0 HG3 PRO A 21 16.349 7.069 13.189 1.00 1.00 H new ATOM 0 HD2 PRO A 21 14.214 6.546 11.428 1.00 1.00 H new ATOM 0 HD3 PRO A 21 15.909 6.385 11.012 1.00 1.00 H new ATOM 321 N ASP A 22 13.696 3.226 14.769 1.00 1.00 N ATOM 322 CA ASP A 22 12.426 2.975 15.430 1.00 1.00 C ATOM 323 C ASP A 22 12.105 4.142 16.367 1.00 1.00 C ATOM 324 O ASP A 22 11.887 3.942 17.562 1.00 1.00 O ATOM 325 CB ASP A 22 12.485 1.698 16.270 1.00 1.00 C ATOM 326 CG ASP A 22 13.775 1.509 17.071 1.00 1.00 C ATOM 327 OD1 ASP A 22 14.222 2.418 17.786 1.00 1.00 O ATOM 328 OD2 ASP A 22 14.337 0.356 16.935 1.00 1.00 O ATOM 0 H ASP A 22 14.517 2.920 15.291 1.00 1.00 H new ATOM 0 HA ASP A 22 11.661 2.866 14.661 1.00 1.00 H new ATOM 0 HB2 ASP A 22 11.642 1.697 16.962 1.00 1.00 H new ATOM 0 HB3 ASP A 22 12.356 0.840 15.610 1.00 1.00 H new ATOM 334 N ASP A 23 12.086 5.335 15.790 1.00 1.00 N ATOM 335 CA ASP A 23 11.796 6.533 16.558 1.00 1.00 C ATOM 336 C ASP A 23 11.801 7.746 15.625 1.00 1.00 C ATOM 337 O ASP A 23 12.597 8.666 15.801 1.00 1.00 O ATOM 338 CB ASP A 23 12.854 6.764 17.639 1.00 1.00 C ATOM 339 CG ASP A 23 12.346 7.467 18.900 1.00 1.00 C ATOM 340 OD1 ASP A 23 11.156 7.794 19.014 1.00 1.00 O ATOM 341 OD2 ASP A 23 13.242 7.679 19.804 1.00 1.00 O ATOM 0 H ASP A 23 12.267 5.497 14.799 1.00 1.00 H new ATOM 0 HA ASP A 23 10.821 6.404 17.029 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.278 5.801 17.924 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.664 7.355 17.213 1.00 1.00 H new ATOM 347 N TRP A 24 10.902 7.707 14.652 1.00 1.00 N ATOM 348 CA TRP A 24 10.793 8.791 13.691 1.00 1.00 C ATOM 349 C TRP A 24 9.608 9.668 14.100 1.00 1.00 C ATOM 350 O TRP A 24 8.563 9.157 14.502 1.00 1.00 O ATOM 351 CB TRP A 24 10.672 8.249 12.265 1.00 1.00 C ATOM 352 CG TRP A 24 11.078 9.251 11.182 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.209 9.966 11.102 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.307 9.621 10.019 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.223 10.767 9.979 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.029 10.550 9.299 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.042 9.185 9.591 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.569 11.123 8.107 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.596 9.766 8.398 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.310 10.702 7.661 1.00 1.00 C ATOM 0 H TRP A 24 10.243 6.942 14.509 1.00 1.00 H new ATOM 0 HA TRP A 24 11.696 9.402 13.694 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.293 7.358 12.172 1.00 1.00 H new ATOM 0 HB3 TRP A 24 9.641 7.939 12.091 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.009 9.921 11.826 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.971 11.401 9.699 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.460 8.459 10.139 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.153 11.850 7.562 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.628 9.465 8.024 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.896 11.103 6.748 1.00 1.00 H new ATOM 371 N ALA A 25 9.809 10.972 13.982 1.00 1.00 N ATOM 372 CA ALA A 25 8.769 11.925 14.335 1.00 1.00 C ATOM 373 C ALA A 25 8.503 12.846 13.142 1.00 1.00 C ATOM 374 O ALA A 25 9.438 13.299 12.482 1.00 1.00 O ATOM 375 CB ALA A 25 9.188 12.697 15.586 1.00 1.00 C ATOM 0 H ALA A 25 10.676 11.392 13.647 1.00 1.00 H new ATOM 0 HA ALA A 25 7.837 11.409 14.568 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.409 13.411 15.851 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.337 12.000 16.411 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.118 13.231 15.390 1.00 1.00 H new ATOM 381 N CYS A 26 7.225 13.097 12.904 1.00 1.00 N ATOM 382 CA CYS A 26 6.823 13.957 11.803 1.00 1.00 C ATOM 383 C CYS A 26 7.577 15.283 11.930 1.00 1.00 C ATOM 384 O CYS A 26 7.669 15.881 12.999 1.00 1.00 O ATOM 385 CB CYS A 26 5.308 14.163 11.769 1.00 1.00 C ATOM 386 SG CYS A 26 4.598 14.371 10.095 1.00 1.00 S ATOM 0 H CYS A 26 6.453 12.720 13.454 1.00 1.00 H new ATOM 0 HA CYS A 26 7.080 13.483 10.856 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.829 13.309 12.248 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.062 15.042 12.364 1.00 1.00 H new ATOM 0 HG CYS A 26 3.414 14.899 10.188 1.00 1.00 H new ATOM 391 N PRO A 27 8.122 15.732 10.796 1.00 1.00 N ATOM 392 CA PRO A 27 8.875 16.963 10.686 1.00 1.00 C ATOM 393 C PRO A 27 7.928 18.150 10.773 1.00 1.00 C ATOM 394 O PRO A 27 8.393 19.288 10.707 1.00 1.00 O ATOM 395 CB PRO A 27 9.540 16.892 9.313 1.00 1.00 C ATOM 396 CG PRO A 27 8.434 16.103 8.488 1.00 1.00 C ATOM 397 CD PRO A 27 8.033 15.053 9.522 1.00 1.00 C ATOM 0 HA PRO A 27 9.610 17.084 11.482 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.739 17.880 8.898 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.492 16.361 9.341 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.599 16.740 8.195 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.832 15.659 7.576 1.00 1.00 H new ATOM 0 HD2 PRO A 27 7.023 14.685 9.340 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.698 14.190 9.487 1.00 1.00 H new ATOM 405 N VAL A 28 6.640 17.874 10.915 1.00 1.00 N ATOM 406 CA VAL A 28 5.652 18.936 11.007 1.00 1.00 C ATOM 407 C VAL A 28 5.026 18.926 12.403 1.00 1.00 C ATOM 408 O VAL A 28 5.549 19.550 13.325 1.00 1.00 O ATOM 409 CB VAL A 28 4.619 18.787 9.888 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.598 19.926 9.929 1.00 1.00 C ATOM 411 CG2 VAL A 28 5.299 18.710 8.520 1.00 1.00 C ATOM 0 H VAL A 28 6.257 16.930 10.969 1.00 1.00 H new ATOM 0 HA VAL A 28 6.124 19.909 10.870 1.00 1.00 H new ATOM 0 HB VAL A 28 4.084 17.851 10.049 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.875 19.796 9.123 1.00 1.00 H new ATOM 0 HG12 VAL A 28 3.079 19.915 10.887 1.00 1.00 H new ATOM 0 HG13 VAL A 28 4.111 20.880 9.806 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.542 18.604 7.743 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.872 19.621 8.347 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.968 17.850 8.494 1.00 1.00 H new ATOM 421 N CYS A 29 3.917 18.211 12.514 1.00 1.00 N ATOM 422 CA CYS A 29 3.215 18.112 13.783 1.00 1.00 C ATOM 423 C CYS A 29 4.245 17.842 14.882 1.00 1.00 C ATOM 424 O CYS A 29 4.191 18.448 15.952 1.00 1.00 O ATOM 425 CB CYS A 29 2.126 17.038 13.744 1.00 1.00 C ATOM 426 SG CYS A 29 2.728 15.346 13.389 1.00 1.00 S ATOM 0 H CYS A 29 3.487 17.695 11.747 1.00 1.00 H new ATOM 0 HA CYS A 29 2.701 19.050 13.992 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.608 17.030 14.703 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.391 17.313 12.987 1.00 1.00 H new ATOM 0 HG CYS A 29 1.845 14.479 13.788 1.00 1.00 H new ATOM 431 N GLY A 30 5.159 16.932 14.581 1.00 1.00 N ATOM 432 CA GLY A 30 6.200 16.573 15.530 1.00 1.00 C ATOM 433 C GLY A 30 5.735 15.446 16.454 1.00 1.00 C ATOM 434 O GLY A 30 6.122 15.394 17.620 1.00 1.00 O ATOM 0 H GLY A 30 5.201 16.432 13.693 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.095 16.261 14.992 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.473 17.446 16.124 1.00 1.00 H new ATOM 438 N ALA A 31 4.910 14.570 15.898 1.00 1.00 N ATOM 439 CA ALA A 31 4.388 13.447 16.657 1.00 1.00 C ATOM 440 C ALA A 31 5.277 12.223 16.425 1.00 1.00 C ATOM 441 O ALA A 31 6.053 12.187 15.472 1.00 1.00 O ATOM 442 CB ALA A 31 2.932 13.194 16.260 1.00 1.00 C ATOM 0 H ALA A 31 4.591 14.616 14.930 1.00 1.00 H new ATOM 0 HA ALA A 31 4.401 13.666 17.725 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.541 12.351 16.830 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.337 14.083 16.472 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.879 12.968 15.195 1.00 1.00 H new ATOM 448 N SER A 32 5.133 11.250 17.314 1.00 1.00 N ATOM 449 CA SER A 32 5.914 10.029 17.219 1.00 1.00 C ATOM 450 C SER A 32 5.458 9.211 16.008 1.00 1.00 C ATOM 451 O SER A 32 4.303 9.300 15.593 1.00 1.00 O ATOM 452 CB SER A 32 5.794 9.197 18.497 1.00 1.00 C ATOM 453 OG SER A 32 4.443 8.844 18.779 1.00 1.00 O ATOM 0 H SER A 32 4.487 11.283 18.103 1.00 1.00 H new ATOM 0 HA SER A 32 6.962 10.301 17.093 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.392 8.291 18.397 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.204 9.759 19.336 1.00 1.00 H new ATOM 0 HG SER A 32 4.425 8.122 19.441 1.00 1.00 H new ATOM 459 N LYS A 33 6.389 8.431 15.476 1.00 1.00 N ATOM 460 CA LYS A 33 6.097 7.598 14.322 1.00 1.00 C ATOM 461 C LYS A 33 4.701 6.993 14.476 1.00 1.00 C ATOM 462 O LYS A 33 3.877 7.084 13.566 1.00 1.00 O ATOM 463 CB LYS A 33 7.200 6.557 14.121 1.00 1.00 C ATOM 464 CG LYS A 33 6.902 5.670 12.910 1.00 1.00 C ATOM 465 CD LYS A 33 6.408 4.290 13.350 1.00 1.00 C ATOM 466 CE LYS A 33 6.466 3.292 12.193 1.00 1.00 C ATOM 467 NZ LYS A 33 5.909 1.985 12.607 1.00 1.00 N ATOM 0 H LYS A 33 7.345 8.359 15.823 1.00 1.00 H new ATOM 0 HA LYS A 33 6.086 8.197 13.412 1.00 1.00 H new ATOM 0 HB2 LYS A 33 8.158 7.059 13.982 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.290 5.940 15.015 1.00 1.00 H new ATOM 0 HG2 LYS A 33 6.149 6.147 12.282 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.801 5.562 12.304 1.00 1.00 H new ATOM 0 HD2 LYS A 33 7.018 3.928 14.178 1.00 1.00 H new ATOM 0 HD3 LYS A 33 5.385 4.366 13.718 1.00 1.00 H new ATOM 0 HE2 LYS A 33 5.906 3.680 11.342 1.00 1.00 H new ATOM 0 HE3 LYS A 33 7.498 3.167 11.865 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 5.956 1.319 11.809 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.461 1.609 13.405 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 4.918 2.107 12.898 1.00 1.00 H new ATOM 480 N ASP A 34 4.477 6.387 15.633 1.00 1.00 N ATOM 481 CA ASP A 34 3.194 5.767 15.918 1.00 1.00 C ATOM 482 C ASP A 34 2.071 6.727 15.524 1.00 1.00 C ATOM 483 O ASP A 34 1.687 7.594 16.307 1.00 1.00 O ATOM 484 CB ASP A 34 3.051 5.457 17.408 1.00 1.00 C ATOM 485 CG ASP A 34 3.880 6.346 18.336 1.00 1.00 C ATOM 486 OD1 ASP A 34 5.085 6.549 18.119 1.00 1.00 O ATOM 487 OD2 ASP A 34 3.232 6.847 19.333 1.00 1.00 O ATOM 0 H ASP A 34 5.163 6.312 16.384 1.00 1.00 H new ATOM 0 HA ASP A 34 3.134 4.839 15.350 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.001 5.550 17.684 1.00 1.00 H new ATOM 0 HB3 ASP A 34 3.334 4.418 17.576 1.00 1.00 H new ATOM 493 N ALA A 35 1.572 6.540 14.310 1.00 1.00 N ATOM 494 CA ALA A 35 0.499 7.378 13.804 1.00 1.00 C ATOM 495 C ALA A 35 0.439 7.256 12.280 1.00 1.00 C ATOM 496 O ALA A 35 -0.623 7.419 11.682 1.00 1.00 O ATOM 497 CB ALA A 35 0.717 8.821 14.267 1.00 1.00 C ATOM 0 H ALA A 35 1.892 5.820 13.662 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.463 7.051 14.199 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -0.088 9.450 13.888 1.00 1.00 H new ATOM 0 HB2 ALA A 35 0.723 8.857 15.356 1.00 1.00 H new ATOM 0 HB3 ALA A 35 1.672 9.185 13.887 1.00 1.00 H new ATOM 503 N PHE A 36 1.593 6.972 11.694 1.00 1.00 N ATOM 504 CA PHE A 36 1.686 6.828 10.252 1.00 1.00 C ATOM 505 C PHE A 36 1.118 5.481 9.799 1.00 1.00 C ATOM 506 O PHE A 36 1.319 4.464 10.460 1.00 1.00 O ATOM 507 CB PHE A 36 3.171 6.890 9.890 1.00 1.00 C ATOM 508 CG PHE A 36 3.744 8.308 9.853 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.903 9.008 11.007 1.00 1.00 C ATOM 510 CD2 PHE A 36 4.094 8.868 8.664 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.434 10.325 10.972 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.625 10.185 8.628 1.00 1.00 C ATOM 513 CZ PHE A 36 4.784 10.885 9.783 1.00 1.00 C ATOM 0 H PHE A 36 2.472 6.838 12.193 1.00 1.00 H new ATOM 0 HA PHE A 36 1.115 7.617 9.762 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.735 6.300 10.612 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.316 6.425 8.915 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.626 8.563 11.951 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.968 8.311 7.747 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.560 10.881 11.889 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.902 10.630 7.684 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.188 11.886 9.756 1.00 1.00 H new ATOM 523 N GLU A 37 0.420 5.518 8.673 1.00 1.00 N ATOM 524 CA GLU A 37 -0.178 4.313 8.124 1.00 1.00 C ATOM 525 C GLU A 37 -0.136 4.350 6.595 1.00 1.00 C ATOM 526 O GLU A 37 -0.213 5.419 5.993 1.00 1.00 O ATOM 527 CB GLU A 37 -1.611 4.133 8.628 1.00 1.00 C ATOM 528 CG GLU A 37 -1.854 2.693 9.086 1.00 1.00 C ATOM 529 CD GLU A 37 -2.211 2.643 10.573 1.00 1.00 C ATOM 530 OE1 GLU A 37 -1.414 2.150 11.385 1.00 1.00 O ATOM 531 OE2 GLU A 37 -3.362 3.141 10.874 1.00 1.00 O ATOM 0 H GLU A 37 0.255 6.363 8.126 1.00 1.00 H new ATOM 0 HA GLU A 37 0.402 3.455 8.464 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.798 4.818 9.455 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.314 4.390 7.836 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.660 2.252 8.500 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -0.962 2.094 8.902 1.00 1.00 H new ATOM 539 N LYS A 38 -0.013 3.167 6.009 1.00 1.00 N ATOM 540 CA LYS A 38 0.041 3.049 4.562 1.00 1.00 C ATOM 541 C LYS A 38 -1.159 3.777 3.952 1.00 1.00 C ATOM 542 O LYS A 38 -2.269 3.698 4.476 1.00 1.00 O ATOM 543 CB LYS A 38 0.147 1.581 4.147 1.00 1.00 C ATOM 544 CG LYS A 38 0.180 1.443 2.624 1.00 1.00 C ATOM 545 CD LYS A 38 -0.614 0.218 2.167 1.00 1.00 C ATOM 546 CE LYS A 38 -0.468 0.000 0.659 1.00 1.00 C ATOM 547 NZ LYS A 38 -1.797 -0.160 0.027 1.00 1.00 N ATOM 0 H LYS A 38 0.051 2.282 6.511 1.00 1.00 H new ATOM 0 HA LYS A 38 0.938 3.530 4.173 1.00 1.00 H new ATOM 0 HB2 LYS A 38 1.048 1.143 4.575 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -0.700 1.024 4.548 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -0.234 2.341 2.165 1.00 1.00 H new ATOM 0 HG3 LYS A 38 1.213 1.359 2.285 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -0.265 -0.666 2.701 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -1.667 0.348 2.419 1.00 1.00 H new ATOM 0 HE2 LYS A 38 0.054 0.846 0.212 1.00 1.00 H new ATOM 0 HE3 LYS A 38 0.140 -0.885 0.471 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -1.680 -0.307 -0.996 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -2.282 -0.981 0.441 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -2.365 0.696 0.191 1.00 1.00 H new ATOM 560 N GLN A 39 -0.895 4.468 2.852 1.00 1.00 N ATOM 561 CA GLN A 39 -1.940 5.208 2.165 1.00 1.00 C ATOM 562 C GLN A 39 -1.733 5.136 0.651 1.00 1.00 C ATOM 563 O GLN A 39 -2.378 4.340 -0.030 1.00 1.00 O ATOM 564 CB GLN A 39 -1.988 6.661 2.644 1.00 1.00 C ATOM 565 CG GLN A 39 -3.251 7.362 2.140 1.00 1.00 C ATOM 566 CD GLN A 39 -2.900 8.626 1.352 1.00 1.00 C ATOM 567 OE1 GLN A 39 -1.763 8.855 0.971 1.00 1.00 O ATOM 568 NE2 GLN A 39 -3.935 9.431 1.131 1.00 1.00 N ATOM 0 H GLN A 39 0.027 4.531 2.420 1.00 1.00 H new ATOM 0 HA GLN A 39 -2.900 4.750 2.403 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -1.962 6.690 3.733 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -1.106 7.194 2.290 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -3.821 6.681 1.507 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -3.889 7.621 2.985 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -4.860 9.179 1.478 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -3.804 10.301 0.614 1.00 1.00 H new TER 577 GLN A 39