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 63:sc= -1.07! USER MOD Set 1.2: A 9 CYS SG : rot -90:sc= 2.16 USER MOD Set 1.3: A 26 CYS SG : rot -156:sc= -0.809! USER MOD Set 1.4: A 29 CYS SG : rot 164:sc= -1.6 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -137:sc= -1.77! (180deg=-2.59!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -90:sc= 0.564 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -18:sc= 0.252 USER MOD Single : A 32 SER OG : rot 35:sc= 0.651 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= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.325 0.000 0.000 1.00 1.00 N ATOM 2 CA MET A 1 2.073 0.000 -1.245 1.00 1.00 C ATOM 3 C MET A 1 3.518 0.448 -1.017 1.00 1.00 C ATOM 4 O MET A 1 4.456 -0.278 -1.341 1.00 1.00 O ATOM 5 CB MET A 1 1.399 0.940 -2.246 1.00 1.00 C ATOM 6 CG MET A 1 1.540 0.412 -3.675 1.00 1.00 C ATOM 7 SD MET A 1 0.541 1.388 -4.788 1.00 1.00 S ATOM 8 CE MET A 1 0.545 0.324 -6.221 1.00 1.00 C ATOM 0 H1 MET A 1 0.742 -0.860 0.055 1.00 1.00 H new ATOM 0 H2 MET A 1 1.986 0.022 0.802 1.00 1.00 H new ATOM 0 H3 MET A 1 0.710 0.838 0.035 1.00 1.00 H new ATOM 0 HA MET A 1 2.085 -1.016 -1.639 1.00 1.00 H new ATOM 0 HB2 MET A 1 0.343 1.046 -1.996 1.00 1.00 H new ATOM 0 HB3 MET A 1 1.845 1.932 -2.176 1.00 1.00 H new ATOM 0 HG2 MET A 1 2.585 0.449 -3.984 1.00 1.00 H new ATOM 0 HG3 MET A 1 1.232 -0.633 -3.718 1.00 1.00 H new ATOM 0 HE1 MET A 1 -0.038 0.785 -7.018 1.00 1.00 H new ATOM 0 HE2 MET A 1 1.570 0.175 -6.561 1.00 1.00 H new ATOM 0 HE3 MET A 1 0.106 -0.639 -5.960 1.00 1.00 H new ATOM 18 N ASP A 2 3.652 1.643 -0.460 1.00 1.00 N ATOM 19 CA ASP A 2 4.967 2.197 -0.184 1.00 1.00 C ATOM 20 C ASP A 2 4.836 3.696 0.093 1.00 1.00 C ATOM 21 O ASP A 2 5.469 4.512 -0.575 1.00 1.00 O ATOM 22 CB ASP A 2 5.903 2.017 -1.382 1.00 1.00 C ATOM 23 CG ASP A 2 5.279 2.335 -2.743 1.00 1.00 C ATOM 24 OD1 ASP A 2 4.481 1.552 -3.278 1.00 1.00 O ATOM 25 OD2 ASP A 2 5.650 3.455 -3.264 1.00 1.00 O ATOM 0 H ASP A 2 2.872 2.243 -0.192 1.00 1.00 H new ATOM 0 HA ASP A 2 5.380 1.673 0.678 1.00 1.00 H new ATOM 0 HB2 ASP A 2 6.776 2.655 -1.241 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.259 0.987 -1.394 1.00 1.00 H new ATOM 31 N ILE A 3 4.011 4.013 1.080 1.00 1.00 N ATOM 32 CA ILE A 3 3.789 5.399 1.454 1.00 1.00 C ATOM 33 C ILE A 3 3.490 5.477 2.952 1.00 1.00 C ATOM 34 O ILE A 3 2.827 4.619 3.531 1.00 1.00 O ATOM 35 CB ILE A 3 2.703 6.024 0.576 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.174 6.147 -0.875 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.243 7.367 1.145 1.00 1.00 C ATOM 38 CD1 ILE A 3 4.338 7.132 -0.991 1.00 1.00 C ATOM 0 H ILE A 3 3.488 3.333 1.632 1.00 1.00 H new ATOM 0 HA ILE A 3 4.688 5.990 1.277 1.00 1.00 H new ATOM 0 HB ILE A 3 1.838 5.360 0.579 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.482 5.169 -1.245 1.00 1.00 H new ATOM 0 HG13 ILE A 3 2.347 6.480 -1.503 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.471 7.789 0.502 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.840 7.219 2.147 1.00 1.00 H new ATOM 0 HG23 ILE A 3 3.090 8.051 1.193 1.00 1.00 H new ATOM 0 HD11 ILE A 3 4.654 7.201 -2.032 1.00 1.00 H new ATOM 0 HD12 ILE A 3 4.019 8.114 -0.642 1.00 1.00 H new ATOM 0 HD13 ILE A 3 5.172 6.784 -0.381 1.00 1.00 H new ATOM 50 N TYR A 4 4.000 6.542 3.575 1.00 1.00 N ATOM 51 CA TYR A 4 3.808 6.760 4.994 1.00 1.00 C ATOM 52 C TYR A 4 3.216 8.143 5.228 1.00 1.00 C ATOM 53 O TYR A 4 3.957 9.053 5.595 1.00 1.00 O ATOM 54 CB TYR A 4 5.144 6.616 5.716 1.00 1.00 C ATOM 55 CG TYR A 4 5.550 5.180 5.951 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.883 4.413 6.914 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.592 4.616 5.206 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.259 3.082 7.132 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.968 3.285 5.424 1.00 1.00 C ATOM 60 CZ TYR A 4 6.301 2.518 6.387 1.00 1.00 C ATOM 61 OH TYR A 4 6.667 1.221 6.599 1.00 1.00 O ATOM 0 H TYR A 4 4.550 7.264 3.109 1.00 1.00 H new ATOM 0 HA TYR A 4 3.115 6.017 5.389 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.919 7.114 5.133 1.00 1.00 H new ATOM 0 HB3 TYR A 4 5.087 7.131 6.675 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.079 4.848 7.489 1.00 1.00 H new ATOM 0 HD2 TYR A 4 7.106 5.208 4.463 1.00 1.00 H new ATOM 0 HE1 TYR A 4 4.745 2.490 7.875 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.772 2.850 4.849 1.00 1.00 H new ATOM 0 HH TYR A 4 7.405 0.987 5.998 1.00 1.00 H new ATOM 71 N VAL A 5 1.914 8.275 5.016 1.00 1.00 N ATOM 72 CA VAL A 5 1.250 9.552 5.210 1.00 1.00 C ATOM 73 C VAL A 5 0.743 9.645 6.650 1.00 1.00 C ATOM 74 O VAL A 5 -0.085 8.840 7.074 1.00 1.00 O ATOM 75 CB VAL A 5 0.139 9.727 4.173 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.724 10.949 4.494 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.718 9.822 2.760 1.00 1.00 C ATOM 0 H VAL A 5 1.302 7.518 4.712 1.00 1.00 H new ATOM 0 HA VAL A 5 1.950 10.373 5.058 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.500 8.845 4.215 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.506 11.050 3.741 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.180 10.825 5.476 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.102 11.844 4.493 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.093 9.946 2.042 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.391 10.678 2.699 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.269 8.910 2.531 1.00 1.00 H new ATOM 87 N CYS A 6 1.262 10.634 7.364 1.00 1.00 N ATOM 88 CA CYS A 6 0.872 10.842 8.748 1.00 1.00 C ATOM 89 C CYS A 6 -0.656 10.872 8.818 1.00 1.00 C ATOM 90 O CYS A 6 -1.314 11.334 7.887 1.00 1.00 O ATOM 91 CB CYS A 6 1.495 12.114 9.326 1.00 1.00 C ATOM 92 SG CYS A 6 1.476 12.216 11.153 1.00 1.00 S ATOM 0 H CYS A 6 1.949 11.300 7.010 1.00 1.00 H new ATOM 0 HA CYS A 6 1.246 10.022 9.361 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.527 12.184 8.983 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.965 12.977 8.922 1.00 1.00 H new ATOM 0 HG CYS A 6 2.194 11.252 11.649 1.00 1.00 H new ATOM 97 N THR A 7 -1.176 10.374 9.930 1.00 1.00 N ATOM 98 CA THR A 7 -2.614 10.338 10.133 1.00 1.00 C ATOM 99 C THR A 7 -3.035 11.395 11.155 1.00 1.00 C ATOM 100 O THR A 7 -4.108 11.298 11.749 1.00 1.00 O ATOM 101 CB THR A 7 -2.999 8.914 10.538 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.297 8.698 11.759 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.427 7.859 9.589 1.00 1.00 C ATOM 0 H THR A 7 -0.627 9.992 10.700 1.00 1.00 H new ATOM 0 HA THR A 7 -3.149 10.586 9.216 1.00 1.00 H new ATOM 0 HB THR A 7 -4.085 8.827 10.565 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.416 8.313 11.566 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.731 6.867 9.923 1.00 1.00 H new ATOM 0 HG22 THR A 7 -2.803 8.034 8.581 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.339 7.924 9.586 1.00 1.00 H new ATOM 111 N VAL A 8 -2.168 12.381 11.330 1.00 1.00 N ATOM 112 CA VAL A 8 -2.436 13.456 12.271 1.00 1.00 C ATOM 113 C VAL A 8 -2.574 14.774 11.507 1.00 1.00 C ATOM 114 O VAL A 8 -3.556 15.495 11.677 1.00 1.00 O ATOM 115 CB VAL A 8 -1.345 13.498 13.343 1.00 1.00 C ATOM 116 CG1 VAL A 8 -1.344 14.843 14.072 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.501 12.339 14.330 1.00 1.00 C ATOM 0 H VAL A 8 -1.279 12.458 10.836 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.378 13.282 12.792 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.382 13.386 12.845 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.559 14.846 14.829 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -1.161 15.645 13.356 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.311 14.998 14.551 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.713 12.392 15.081 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.473 12.405 14.818 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.428 11.393 13.794 1.00 1.00 H new ATOM 127 N CYS A 9 -1.575 15.050 10.681 1.00 1.00 N ATOM 128 CA CYS A 9 -1.572 16.269 9.890 1.00 1.00 C ATOM 129 C CYS A 9 -1.825 15.894 8.428 1.00 1.00 C ATOM 130 O CYS A 9 -2.254 16.729 7.634 1.00 1.00 O ATOM 131 CB CYS A 9 -0.269 17.051 10.061 1.00 1.00 C ATOM 132 SG CYS A 9 1.220 16.017 10.311 1.00 1.00 S ATOM 0 H CYS A 9 -0.762 14.450 10.542 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.365 16.932 10.236 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -0.117 17.674 9.180 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -0.374 17.723 10.912 1.00 1.00 H new ATOM 0 HG CYS A 9 1.393 15.805 11.582 1.00 1.00 H new ATOM 137 N GLY A 10 -1.548 14.636 8.117 1.00 1.00 N ATOM 138 CA GLY A 10 -1.740 14.140 6.765 1.00 1.00 C ATOM 139 C GLY A 10 -0.479 14.341 5.923 1.00 1.00 C ATOM 140 O GLY A 10 -0.516 14.403 4.696 1.00 1.00 O ATOM 0 H GLY A 10 -1.192 13.946 8.778 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -1.996 13.081 6.795 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.579 14.658 6.300 1.00 1.00 H new ATOM 144 N TYR A 11 0.655 14.443 6.620 1.00 1.00 N ATOM 145 CA TYR A 11 1.935 14.638 5.971 1.00 1.00 C ATOM 146 C TYR A 11 2.155 13.552 4.927 1.00 1.00 C ATOM 147 O TYR A 11 1.471 12.531 4.978 1.00 1.00 O ATOM 148 CB TYR A 11 3.044 14.615 7.019 1.00 1.00 C ATOM 149 CG TYR A 11 4.356 15.173 6.521 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.377 16.372 5.799 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.551 14.492 6.782 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.593 16.890 5.337 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.767 15.010 6.320 1.00 1.00 C ATOM 154 CZ TYR A 11 6.788 16.209 5.598 1.00 1.00 C ATOM 155 OH TYR A 11 7.973 16.713 5.148 1.00 1.00 O ATOM 0 H TYR A 11 0.703 14.392 7.638 1.00 1.00 H new ATOM 0 HA TYR A 11 1.949 15.605 5.468 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.722 15.187 7.889 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.198 13.588 7.351 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.455 16.898 5.598 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.535 13.567 7.340 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.609 17.815 4.779 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.689 14.484 6.521 1.00 1.00 H new ATOM 0 HH TYR A 11 8.704 16.118 5.416 1.00 1.00 H new ATOM 165 N GLU A 12 3.089 13.786 4.016 1.00 1.00 N ATOM 166 CA GLU A 12 3.378 12.814 2.976 1.00 1.00 C ATOM 167 C GLU A 12 4.865 12.453 2.985 1.00 1.00 C ATOM 168 O GLU A 12 5.746 13.310 2.937 1.00 1.00 O ATOM 169 CB GLU A 12 2.950 13.336 1.603 1.00 1.00 C ATOM 170 CG GLU A 12 1.917 12.407 0.961 1.00 1.00 C ATOM 171 CD GLU A 12 1.707 12.758 -0.513 1.00 1.00 C ATOM 172 OE1 GLU A 12 2.639 12.628 -1.321 1.00 1.00 O ATOM 173 OE2 GLU A 12 0.523 13.177 -0.810 1.00 1.00 O ATOM 0 H GLU A 12 3.655 14.634 3.977 1.00 1.00 H new ATOM 0 HA GLU A 12 2.803 11.911 3.181 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.531 14.337 1.705 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.822 13.420 0.954 1.00 1.00 H new ATOM 0 HG2 GLU A 12 2.249 11.372 1.049 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.970 12.485 1.496 1.00 1.00 H new ATOM 181 N TYR A 13 5.128 11.146 3.050 1.00 1.00 N ATOM 182 CA TYR A 13 6.487 10.641 3.069 1.00 1.00 C ATOM 183 C TYR A 13 6.578 9.373 2.232 1.00 1.00 C ATOM 184 O TYR A 13 5.588 8.649 2.139 1.00 1.00 O ATOM 185 CB TYR A 13 6.906 10.369 4.511 1.00 1.00 C ATOM 186 CG TYR A 13 8.309 9.825 4.638 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.551 8.460 4.443 1.00 1.00 C ATOM 188 CD2 TYR A 13 9.367 10.686 4.952 1.00 1.00 C ATOM 189 CE1 TYR A 13 9.851 7.956 4.560 1.00 1.00 C ATOM 190 CE2 TYR A 13 10.668 10.181 5.069 1.00 1.00 C ATOM 191 CZ TYR A 13 10.910 8.816 4.873 1.00 1.00 C ATOM 192 OH TYR A 13 12.177 8.325 4.987 1.00 1.00 O ATOM 0 H TYR A 13 4.410 10.423 3.090 1.00 1.00 H new ATOM 0 HA TYR A 13 7.162 11.383 2.642 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.830 11.293 5.084 1.00 1.00 H new ATOM 0 HB3 TYR A 13 6.208 9.660 4.956 1.00 1.00 H new ATOM 0 HD1 TYR A 13 7.734 7.796 4.202 1.00 1.00 H new ATOM 0 HD2 TYR A 13 9.180 11.739 5.104 1.00 1.00 H new ATOM 0 HE1 TYR A 13 10.037 6.903 4.409 1.00 1.00 H new ATOM 0 HE2 TYR A 13 11.485 10.845 5.311 1.00 1.00 H new ATOM 0 HH TYR A 13 12.142 7.353 5.109 1.00 1.00 H new ATOM 202 N ASP A 14 7.742 9.131 1.648 1.00 1.00 N ATOM 203 CA ASP A 14 7.936 7.948 0.827 1.00 1.00 C ATOM 204 C ASP A 14 9.032 7.077 1.445 1.00 1.00 C ATOM 205 O ASP A 14 10.048 7.560 1.939 1.00 1.00 O ATOM 206 CB ASP A 14 8.374 8.325 -0.589 1.00 1.00 C ATOM 207 CG ASP A 14 7.767 7.471 -1.704 1.00 1.00 C ATOM 208 OD1 ASP A 14 8.284 6.395 -2.037 1.00 1.00 O ATOM 209 OD2 ASP A 14 6.702 7.959 -2.246 1.00 1.00 O ATOM 0 H ASP A 14 8.561 9.734 1.727 1.00 1.00 H new ATOM 0 HA ASP A 14 6.988 7.412 0.780 1.00 1.00 H new ATOM 0 HB2 ASP A 14 8.113 9.368 -0.768 1.00 1.00 H new ATOM 0 HB3 ASP A 14 9.460 8.254 -0.648 1.00 1.00 H new ATOM 215 N PRO A 15 8.798 5.763 1.406 1.00 1.00 N ATOM 216 CA PRO A 15 9.698 4.759 1.929 1.00 1.00 C ATOM 217 C PRO A 15 10.821 4.509 0.932 1.00 1.00 C ATOM 218 O PRO A 15 10.847 3.441 0.322 1.00 1.00 O ATOM 219 CB PRO A 15 8.834 3.511 2.104 1.00 1.00 C ATOM 220 CG PRO A 15 7.771 3.664 1.085 1.00 1.00 C ATOM 221 CD PRO A 15 7.614 5.161 0.833 1.00 1.00 C ATOM 0 HA PRO A 15 10.166 5.057 2.867 1.00 1.00 H new ATOM 0 HB2 PRO A 15 9.411 2.600 1.944 1.00 1.00 H new ATOM 0 HB3 PRO A 15 8.417 3.452 3.109 1.00 1.00 H new ATOM 0 HG2 PRO A 15 8.039 3.143 0.166 1.00 1.00 H new ATOM 0 HG3 PRO A 15 6.834 3.231 1.435 1.00 1.00 H new ATOM 0 HD2 PRO A 15 7.538 5.376 -0.233 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.709 5.547 1.301 1.00 1.00 H new ATOM 229 N ALA A 16 11.710 5.480 0.784 1.00 1.00 N ATOM 230 CA ALA A 16 12.820 5.343 -0.145 1.00 1.00 C ATOM 231 C ALA A 16 14.090 5.901 0.500 1.00 1.00 C ATOM 232 O ALA A 16 14.903 6.537 -0.169 1.00 1.00 O ATOM 233 CB ALA A 16 12.476 6.046 -1.459 1.00 1.00 C ATOM 0 H ALA A 16 11.685 6.365 1.291 1.00 1.00 H new ATOM 0 HA ALA A 16 13.001 4.293 -0.375 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.308 5.943 -2.155 1.00 1.00 H new ATOM 0 HB2 ALA A 16 11.583 5.593 -1.891 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.291 7.103 -1.268 1.00 1.00 H new ATOM 239 N PHE A 17 14.222 5.642 1.793 1.00 1.00 N ATOM 240 CA PHE A 17 15.380 6.111 2.536 1.00 1.00 C ATOM 241 C PHE A 17 16.374 4.973 2.776 1.00 1.00 C ATOM 242 O PHE A 17 16.221 3.883 2.226 1.00 1.00 O ATOM 243 CB PHE A 17 14.869 6.619 3.885 1.00 1.00 C ATOM 244 CG PHE A 17 13.885 5.673 4.576 1.00 1.00 C ATOM 245 CD1 PHE A 17 14.346 4.704 5.412 1.00 1.00 C ATOM 246 CD2 PHE A 17 12.550 5.800 4.353 1.00 1.00 C ATOM 247 CE1 PHE A 17 13.433 3.826 6.052 1.00 1.00 C ATOM 248 CE2 PHE A 17 11.636 4.922 4.994 1.00 1.00 C ATOM 249 CZ PHE A 17 12.097 3.953 5.830 1.00 1.00 C ATOM 0 H PHE A 17 13.546 5.114 2.345 1.00 1.00 H new ATOM 0 HA PHE A 17 15.892 6.892 1.974 1.00 1.00 H new ATOM 0 HB2 PHE A 17 15.721 6.786 4.545 1.00 1.00 H new ATOM 0 HB3 PHE A 17 14.386 7.585 3.738 1.00 1.00 H new ATOM 0 HD1 PHE A 17 15.407 4.603 5.589 1.00 1.00 H new ATOM 0 HD2 PHE A 17 12.184 6.569 3.688 1.00 1.00 H new ATOM 0 HE1 PHE A 17 13.799 3.057 6.716 1.00 1.00 H new ATOM 0 HE2 PHE A 17 10.575 5.024 4.818 1.00 1.00 H new ATOM 0 HZ PHE A 17 11.403 3.285 6.317 1.00 1.00 H new ATOM 259 N GLU A 18 17.372 5.265 3.598 1.00 1.00 N ATOM 260 CA GLU A 18 18.391 4.280 3.917 1.00 1.00 C ATOM 261 C GLU A 18 18.678 4.282 5.420 1.00 1.00 C ATOM 262 O GLU A 18 18.766 3.224 6.040 1.00 1.00 O ATOM 263 CB GLU A 18 19.668 4.533 3.114 1.00 1.00 C ATOM 264 CG GLU A 18 20.544 3.279 3.069 1.00 1.00 C ATOM 265 CD GLU A 18 22.010 3.624 3.343 1.00 1.00 C ATOM 266 OE1 GLU A 18 22.466 3.522 4.492 1.00 1.00 O ATOM 267 OE2 GLU A 18 22.682 4.009 2.312 1.00 1.00 O ATOM 0 H GLU A 18 17.496 6.170 4.052 1.00 1.00 H new ATOM 0 HA GLU A 18 18.017 3.295 3.640 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.410 4.837 2.100 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.226 5.355 3.561 1.00 1.00 H new ATOM 0 HG2 GLU A 18 20.192 2.559 3.807 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.455 2.804 2.092 1.00 1.00 H new ATOM 275 N ASP A 19 18.817 5.483 5.962 1.00 1.00 N ATOM 276 CA ASP A 19 19.093 5.637 7.380 1.00 1.00 C ATOM 277 C ASP A 19 17.828 6.122 8.092 1.00 1.00 C ATOM 278 O ASP A 19 17.551 7.320 8.126 1.00 1.00 O ATOM 279 CB ASP A 19 20.195 6.671 7.618 1.00 1.00 C ATOM 280 CG ASP A 19 21.097 6.390 8.821 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.776 5.553 9.678 1.00 1.00 O ATOM 282 OD2 ASP A 19 22.186 7.080 8.859 1.00 1.00 O ATOM 0 H ASP A 19 18.744 6.359 5.444 1.00 1.00 H new ATOM 0 HA ASP A 19 19.416 4.671 7.767 1.00 1.00 H new ATOM 0 HB2 ASP A 19 20.816 6.731 6.724 1.00 1.00 H new ATOM 0 HB3 ASP A 19 19.732 7.649 7.751 1.00 1.00 H new ATOM 288 N LEU A 20 17.093 5.166 8.642 1.00 1.00 N ATOM 289 CA LEU A 20 15.864 5.481 9.350 1.00 1.00 C ATOM 290 C LEU A 20 16.019 5.100 10.824 1.00 1.00 C ATOM 291 O LEU A 20 15.667 4.004 11.255 1.00 1.00 O ATOM 292 CB LEU A 20 14.667 4.818 8.666 1.00 1.00 C ATOM 293 CG LEU A 20 13.402 5.672 8.554 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.639 5.698 9.880 1.00 1.00 C ATOM 295 CD2 LEU A 20 13.732 7.079 8.054 1.00 1.00 C ATOM 0 H LEU A 20 17.325 4.173 8.611 1.00 1.00 H new ATOM 0 HA LEU A 20 15.668 6.553 9.316 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.968 4.516 7.663 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.420 3.908 9.212 1.00 1.00 H new ATOM 0 HG LEU A 20 12.745 5.214 7.814 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.745 6.312 9.773 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.352 4.683 10.155 1.00 1.00 H new ATOM 0 HD13 LEU A 20 13.276 6.118 10.658 1.00 1.00 H new ATOM 0 HD21 LEU A 20 12.815 7.664 7.984 1.00 1.00 H new ATOM 0 HD22 LEU A 20 14.418 7.561 8.751 1.00 1.00 H new ATOM 0 HD23 LEU A 20 14.198 7.016 7.071 1.00 1.00 H new ATOM 307 N PRO A 21 16.560 6.045 11.597 1.00 1.00 N ATOM 308 CA PRO A 21 16.797 5.900 13.017 1.00 1.00 C ATOM 309 C PRO A 21 15.553 5.334 13.686 1.00 1.00 C ATOM 310 O PRO A 21 14.536 5.174 13.012 1.00 1.00 O ATOM 311 CB PRO A 21 17.089 7.315 13.511 1.00 1.00 C ATOM 312 CG PRO A 21 17.654 8.003 12.326 1.00 1.00 C ATOM 313 CD PRO A 21 16.985 7.344 11.122 1.00 1.00 C ATOM 0 HA PRO A 21 17.618 5.220 13.244 1.00 1.00 H new ATOM 0 HB2 PRO A 21 16.184 7.809 13.864 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.794 7.309 14.342 1.00 1.00 H new ATOM 0 HG2 PRO A 21 17.446 9.073 12.355 1.00 1.00 H new ATOM 0 HG3 PRO A 21 18.737 7.890 12.285 1.00 1.00 H new ATOM 0 HD2 PRO A 21 16.138 7.932 10.770 1.00 1.00 H new ATOM 0 HD3 PRO A 21 17.679 7.252 10.286 1.00 1.00 H new ATOM 321 N ASP A 22 15.651 5.045 14.976 1.00 1.00 N ATOM 322 CA ASP A 22 14.522 4.498 15.709 1.00 1.00 C ATOM 323 C ASP A 22 13.919 5.589 16.595 1.00 1.00 C ATOM 324 O ASP A 22 13.828 5.427 17.811 1.00 1.00 O ATOM 325 CB ASP A 22 14.959 3.343 16.612 1.00 1.00 C ATOM 326 CG ASP A 22 16.344 3.503 17.243 1.00 1.00 C ATOM 327 OD1 ASP A 22 17.363 3.109 16.656 1.00 1.00 O ATOM 328 OD2 ASP A 22 16.353 4.068 18.403 1.00 1.00 O ATOM 0 H ASP A 22 16.495 5.180 15.532 1.00 1.00 H new ATOM 0 HA ASP A 22 13.794 4.133 14.984 1.00 1.00 H new ATOM 0 HB2 ASP A 22 14.225 3.227 17.409 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.946 2.422 16.030 1.00 1.00 H new ATOM 334 N ASP A 23 13.521 6.677 15.952 1.00 1.00 N ATOM 335 CA ASP A 23 12.929 7.795 16.667 1.00 1.00 C ATOM 336 C ASP A 23 12.719 8.961 15.698 1.00 1.00 C ATOM 337 O ASP A 23 13.425 9.966 15.769 1.00 1.00 O ATOM 338 CB ASP A 23 13.845 8.275 17.794 1.00 1.00 C ATOM 339 CG ASP A 23 13.485 9.641 18.382 1.00 1.00 C ATOM 340 OD1 ASP A 23 12.310 10.037 18.404 1.00 1.00 O ATOM 341 OD2 ASP A 23 14.483 10.320 18.836 1.00 1.00 O ATOM 0 H ASP A 23 13.597 6.808 14.943 1.00 1.00 H new ATOM 0 HA ASP A 23 11.982 7.461 17.090 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.829 7.536 18.595 1.00 1.00 H new ATOM 0 HB3 ASP A 23 14.867 8.316 17.418 1.00 1.00 H new ATOM 347 N TRP A 24 11.747 8.787 14.815 1.00 1.00 N ATOM 348 CA TRP A 24 11.436 9.813 13.834 1.00 1.00 C ATOM 349 C TRP A 24 10.103 10.454 14.226 1.00 1.00 C ATOM 350 O TRP A 24 9.127 9.754 14.491 1.00 1.00 O ATOM 351 CB TRP A 24 11.425 9.232 12.418 1.00 1.00 C ATOM 352 CG TRP A 24 11.699 10.262 11.321 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.782 11.036 11.167 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.826 10.600 10.222 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.671 11.846 10.055 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.444 11.572 9.462 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.556 10.102 9.882 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.868 12.129 8.314 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.994 10.669 8.733 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.603 11.648 7.957 1.00 1.00 C ATOM 0 H TRP A 24 11.165 7.952 14.758 1.00 1.00 H new ATOM 0 HA TRP A 24 12.205 10.585 13.827 1.00 1.00 H new ATOM 0 HB2 TRP A 24 12.173 8.441 12.355 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.455 8.769 12.234 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.635 11.027 11.830 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.362 12.521 9.728 1.00 1.00 H new ATOM 0 HE3 TRP A 24 9.054 9.342 10.462 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.372 12.889 7.735 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 8.018 10.321 8.428 1.00 1.00 H new ATOM 0 HH2 TRP A 24 9.102 12.036 7.082 1.00 1.00 H new ATOM 371 N ALA A 25 10.105 11.779 14.251 1.00 1.00 N ATOM 372 CA ALA A 25 8.909 12.523 14.607 1.00 1.00 C ATOM 373 C ALA A 25 8.528 13.450 13.451 1.00 1.00 C ATOM 374 O ALA A 25 9.395 14.061 12.829 1.00 1.00 O ATOM 375 CB ALA A 25 9.150 13.285 15.911 1.00 1.00 C ATOM 0 H ALA A 25 10.916 12.356 14.030 1.00 1.00 H new ATOM 0 HA ALA A 25 8.072 11.846 14.776 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.252 13.843 16.178 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.388 12.579 16.706 1.00 1.00 H new ATOM 0 HB3 ALA A 25 9.982 13.977 15.780 1.00 1.00 H new ATOM 381 N CYS A 26 7.229 13.526 13.199 1.00 1.00 N ATOM 382 CA CYS A 26 6.723 14.369 12.129 1.00 1.00 C ATOM 383 C CYS A 26 7.337 15.762 12.283 1.00 1.00 C ATOM 384 O CYS A 26 7.407 16.327 13.372 1.00 1.00 O ATOM 385 CB CYS A 26 5.194 14.417 12.123 1.00 1.00 C ATOM 386 SG CYS A 26 4.441 14.698 10.479 1.00 1.00 S ATOM 0 H CYS A 26 6.512 13.018 13.717 1.00 1.00 H new ATOM 0 HA CYS A 26 7.012 13.951 11.165 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.814 13.478 12.526 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.867 15.209 12.797 1.00 1.00 H new ATOM 0 HG CYS A 26 3.255 15.209 10.627 1.00 1.00 H new ATOM 391 N PRO A 27 7.787 16.308 11.151 1.00 1.00 N ATOM 392 CA PRO A 27 8.402 17.615 11.064 1.00 1.00 C ATOM 393 C PRO A 27 7.321 18.683 10.974 1.00 1.00 C ATOM 394 O PRO A 27 7.618 19.793 10.536 1.00 1.00 O ATOM 395 CB PRO A 27 9.236 17.571 9.786 1.00 1.00 C ATOM 396 CG PRO A 27 8.401 16.649 8.899 1.00 1.00 C ATOM 397 CD PRO A 27 7.720 15.671 9.854 1.00 1.00 C ATOM 0 HA PRO A 27 9.014 17.855 11.933 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.361 18.560 9.345 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.235 17.173 9.963 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.666 17.215 8.327 1.00 1.00 H new ATOM 0 HG3 PRO A 27 9.028 16.123 8.180 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.688 15.485 9.558 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.229 14.707 9.861 1.00 1.00 H new ATOM 405 N VAL A 28 6.109 18.337 11.382 1.00 1.00 N ATOM 406 CA VAL A 28 5.006 19.281 11.336 1.00 1.00 C ATOM 407 C VAL A 28 4.249 19.240 12.666 1.00 1.00 C ATOM 408 O VAL A 28 4.352 20.164 13.471 1.00 1.00 O ATOM 409 CB VAL A 28 4.112 18.984 10.130 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.319 20.226 9.717 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.934 18.443 8.959 1.00 1.00 C ATOM 0 H VAL A 28 5.867 17.416 11.746 1.00 1.00 H new ATOM 0 HA VAL A 28 5.379 20.297 11.205 1.00 1.00 H new ATOM 0 HB VAL A 28 3.399 18.213 10.422 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.692 19.988 8.858 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.690 20.549 10.547 1.00 1.00 H new ATOM 0 HG13 VAL A 28 4.009 21.027 9.452 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.275 18.240 8.115 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.681 19.181 8.667 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.433 17.522 9.260 1.00 1.00 H new ATOM 421 N CYS A 29 3.506 18.160 12.854 1.00 1.00 N ATOM 422 CA CYS A 29 2.733 17.986 14.072 1.00 1.00 C ATOM 423 C CYS A 29 3.704 17.721 15.224 1.00 1.00 C ATOM 424 O CYS A 29 3.446 18.113 16.361 1.00 1.00 O ATOM 425 CB CYS A 29 1.697 16.869 13.930 1.00 1.00 C ATOM 426 SG CYS A 29 2.391 15.227 13.515 1.00 1.00 S ATOM 0 H CYS A 29 3.423 17.396 12.183 1.00 1.00 H new ATOM 0 HA CYS A 29 2.166 18.894 14.278 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.141 16.787 14.864 1.00 1.00 H new ATOM 0 HB3 CYS A 29 0.982 17.152 13.157 1.00 1.00 H new ATOM 0 HG CYS A 29 1.502 14.308 13.750 1.00 1.00 H new ATOM 431 N GLY A 30 4.801 17.057 14.890 1.00 1.00 N ATOM 432 CA GLY A 30 5.812 16.735 15.882 1.00 1.00 C ATOM 433 C GLY A 30 5.534 15.375 16.527 1.00 1.00 C ATOM 434 O GLY A 30 6.392 14.823 17.213 1.00 1.00 O ATOM 0 H GLY A 30 5.012 16.733 13.946 1.00 1.00 H new ATOM 0 HA2 GLY A 30 6.796 16.725 15.413 1.00 1.00 H new ATOM 0 HA3 GLY A 30 5.832 17.508 16.650 1.00 1.00 H new ATOM 438 N ALA A 31 4.332 14.875 16.283 1.00 1.00 N ATOM 439 CA ALA A 31 3.930 13.591 16.831 1.00 1.00 C ATOM 440 C ALA A 31 4.936 12.521 16.402 1.00 1.00 C ATOM 441 O ALA A 31 5.674 12.710 15.436 1.00 1.00 O ATOM 442 CB ALA A 31 2.505 13.266 16.378 1.00 1.00 C ATOM 0 H ALA A 31 3.623 15.336 15.713 1.00 1.00 H new ATOM 0 HA ALA A 31 3.927 13.623 17.921 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.203 12.303 16.789 1.00 1.00 H new ATOM 0 HB2 ALA A 31 1.825 14.041 16.732 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.470 13.223 15.289 1.00 1.00 H new ATOM 448 N SER A 32 4.933 11.422 17.141 1.00 1.00 N ATOM 449 CA SER A 32 5.837 10.322 16.849 1.00 1.00 C ATOM 450 C SER A 32 5.444 9.658 15.528 1.00 1.00 C ATOM 451 O SER A 32 4.345 9.879 15.021 1.00 1.00 O ATOM 452 CB SER A 32 5.835 9.292 17.981 1.00 1.00 C ATOM 453 OG SER A 32 4.513 8.950 18.390 1.00 1.00 O ATOM 0 H SER A 32 4.319 11.269 17.941 1.00 1.00 H new ATOM 0 HA SER A 32 6.846 10.724 16.761 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.357 8.393 17.654 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.387 9.689 18.833 1.00 1.00 H new ATOM 0 HG SER A 32 3.918 8.955 17.611 1.00 1.00 H new ATOM 459 N LYS A 33 6.363 8.858 15.008 1.00 1.00 N ATOM 460 CA LYS A 33 6.126 8.160 13.755 1.00 1.00 C ATOM 461 C LYS A 33 5.406 6.841 14.040 1.00 1.00 C ATOM 462 O LYS A 33 5.781 5.797 13.507 1.00 1.00 O ATOM 463 CB LYS A 33 7.434 7.992 12.980 1.00 1.00 C ATOM 464 CG LYS A 33 8.410 7.093 13.740 1.00 1.00 C ATOM 465 CD LYS A 33 8.561 5.737 13.046 1.00 1.00 C ATOM 466 CE LYS A 33 8.373 4.589 14.040 1.00 1.00 C ATOM 467 NZ LYS A 33 7.899 3.373 13.343 1.00 1.00 N ATOM 0 H LYS A 33 7.273 8.677 15.431 1.00 1.00 H new ATOM 0 HA LYS A 33 5.473 8.747 13.109 1.00 1.00 H new ATOM 0 HB2 LYS A 33 7.227 7.563 11.999 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.889 8.968 12.812 1.00 1.00 H new ATOM 0 HG2 LYS A 33 9.382 7.581 13.808 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.055 6.946 14.760 1.00 1.00 H new ATOM 0 HD2 LYS A 33 7.828 5.652 12.243 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.547 5.667 12.586 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.315 4.381 14.547 1.00 1.00 H new ATOM 0 HE3 LYS A 33 7.655 4.879 14.808 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 7.777 2.604 14.032 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.989 3.571 12.880 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 8.598 3.089 12.627 1.00 1.00 H new ATOM 480 N ASP A 34 4.384 6.930 14.878 1.00 1.00 N ATOM 481 CA ASP A 34 3.607 5.756 15.239 1.00 1.00 C ATOM 482 C ASP A 34 2.231 5.836 14.577 1.00 1.00 C ATOM 483 O ASP A 34 1.642 4.812 14.233 1.00 1.00 O ATOM 484 CB ASP A 34 3.400 5.677 16.753 1.00 1.00 C ATOM 485 CG ASP A 34 2.766 6.918 17.384 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.881 8.034 16.855 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.123 6.704 18.482 1.00 1.00 O ATOM 0 H ASP A 34 4.076 7.797 15.318 1.00 1.00 H new ATOM 0 HA ASP A 34 4.153 4.874 14.903 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.772 4.814 16.974 1.00 1.00 H new ATOM 0 HB3 ASP A 34 4.365 5.499 17.228 1.00 1.00 H new ATOM 493 N ALA A 35 1.757 7.063 14.417 1.00 1.00 N ATOM 494 CA ALA A 35 0.460 7.291 13.802 1.00 1.00 C ATOM 495 C ALA A 35 0.592 7.167 12.283 1.00 1.00 C ATOM 496 O ALA A 35 -0.397 7.273 11.560 1.00 1.00 O ATOM 497 CB ALA A 35 -0.076 8.658 14.232 1.00 1.00 C ATOM 0 H ALA A 35 2.248 7.910 14.703 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.259 6.541 14.132 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.049 8.829 13.771 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.179 8.683 15.317 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.618 9.437 13.915 1.00 1.00 H new ATOM 503 N PHE A 36 1.823 6.944 11.845 1.00 1.00 N ATOM 504 CA PHE A 36 2.097 6.804 10.425 1.00 1.00 C ATOM 505 C PHE A 36 1.734 5.402 9.931 1.00 1.00 C ATOM 506 O PHE A 36 2.061 4.409 10.578 1.00 1.00 O ATOM 507 CB PHE A 36 3.599 7.025 10.235 1.00 1.00 C ATOM 508 CG PHE A 36 4.014 8.498 10.221 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.687 9.307 11.263 1.00 1.00 C ATOM 510 CD2 PHE A 36 4.710 8.998 9.165 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.072 10.674 11.250 1.00 1.00 C ATOM 512 CE2 PHE A 36 5.095 10.364 9.151 1.00 1.00 C ATOM 513 CZ PHE A 36 4.768 11.174 10.194 1.00 1.00 C ATOM 0 H PHE A 36 2.641 6.857 12.448 1.00 1.00 H new ATOM 0 HA PHE A 36 1.505 7.524 9.860 1.00 1.00 H new ATOM 0 HB2 PHE A 36 4.135 6.515 11.035 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.908 6.562 9.298 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.134 8.910 12.101 1.00 1.00 H new ATOM 0 HD2 PHE A 36 4.970 8.355 8.337 1.00 1.00 H new ATOM 0 HE1 PHE A 36 3.812 11.316 12.078 1.00 1.00 H new ATOM 0 HE2 PHE A 36 5.648 10.761 8.312 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.061 12.213 10.183 1.00 1.00 H new ATOM 523 N GLU A 37 1.063 5.367 8.789 1.00 1.00 N ATOM 524 CA GLU A 37 0.652 4.103 8.201 1.00 1.00 C ATOM 525 C GLU A 37 0.228 4.308 6.746 1.00 1.00 C ATOM 526 O GLU A 37 -0.244 5.383 6.378 1.00 1.00 O ATOM 527 CB GLU A 37 -0.473 3.461 9.015 1.00 1.00 C ATOM 528 CG GLU A 37 -0.343 1.936 9.021 1.00 1.00 C ATOM 529 CD GLU A 37 -0.853 1.348 10.338 1.00 1.00 C ATOM 530 OE1 GLU A 37 -0.337 1.691 11.412 1.00 1.00 O ATOM 531 OE2 GLU A 37 -1.822 0.505 10.220 1.00 1.00 O ATOM 0 H GLU A 37 0.794 6.193 8.255 1.00 1.00 H new ATOM 0 HA GLU A 37 1.503 3.422 8.218 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -0.446 3.836 10.038 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -1.438 3.746 8.596 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -0.907 1.516 8.188 1.00 1.00 H new ATOM 0 HG3 GLU A 37 0.700 1.656 8.873 1.00 1.00 H new ATOM 539 N LYS A 38 0.411 3.260 5.956 1.00 1.00 N ATOM 540 CA LYS A 38 0.053 3.311 4.549 1.00 1.00 C ATOM 541 C LYS A 38 -1.267 4.068 4.390 1.00 1.00 C ATOM 542 O LYS A 38 -2.187 3.893 5.187 1.00 1.00 O ATOM 543 CB LYS A 38 0.030 1.903 3.950 1.00 1.00 C ATOM 544 CG LYS A 38 -0.191 1.955 2.437 1.00 1.00 C ATOM 545 CD LYS A 38 -1.073 0.794 1.972 1.00 1.00 C ATOM 546 CE LYS A 38 -2.525 1.245 1.800 1.00 1.00 C ATOM 547 NZ LYS A 38 -3.399 0.082 1.524 1.00 1.00 N ATOM 0 H LYS A 38 0.803 2.370 6.264 1.00 1.00 H new ATOM 0 HA LYS A 38 0.806 3.860 3.984 1.00 1.00 H new ATOM 0 HB2 LYS A 38 0.970 1.396 4.167 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -0.762 1.318 4.417 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -0.658 2.902 2.166 1.00 1.00 H new ATOM 0 HG3 LYS A 38 0.770 1.915 1.924 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -0.696 0.401 1.028 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -1.024 -0.018 2.697 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -2.863 1.756 2.702 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -2.595 1.962 0.982 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -4.381 0.405 1.410 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -3.086 -0.388 0.651 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -3.345 -0.589 2.317 1.00 1.00 H new ATOM 560 N GLN A 39 -1.317 4.895 3.355 1.00 1.00 N ATOM 561 CA GLN A 39 -2.509 5.679 3.082 1.00 1.00 C ATOM 562 C GLN A 39 -2.541 6.101 1.611 1.00 1.00 C ATOM 563 O GLN A 39 -3.279 7.012 1.239 1.00 1.00 O ATOM 564 CB GLN A 39 -2.588 6.898 4.004 1.00 1.00 C ATOM 565 CG GLN A 39 -3.904 6.912 4.783 1.00 1.00 C ATOM 566 CD GLN A 39 -5.053 7.417 3.908 1.00 1.00 C ATOM 567 OE1 GLN A 39 -5.213 8.603 3.670 1.00 1.00 O ATOM 568 NE2 GLN A 39 -5.843 6.453 3.443 1.00 1.00 N ATOM 0 H GLN A 39 -0.552 5.039 2.696 1.00 1.00 H new ATOM 0 HA GLN A 39 -3.382 5.058 3.281 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -1.749 6.887 4.700 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.501 7.811 3.414 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -4.129 5.908 5.142 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -3.804 7.549 5.662 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -5.653 5.479 3.680 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -6.639 6.688 2.849 1.00 1.00 H new TER 577 GLN A 39