USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.633 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.195 USER MOD Single : A 1 MET CE :methyl -158:sc= -0.0371 (180deg=-0.332) USER MOD Single : A 1 MET N :NH3+ -166:sc= -0.279 (180deg=-0.343) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0309) USER MOD Single : A 6 ASN : amide:sc= -0.178 X(o=-0.18,f=-0.16) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 75:sc= 1.29 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.02 K(o=-1,f=-3.8) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.085 -1.546 -1.616 1.00 22.34 N ATOM 2 CA MET A 1 4.756 -0.693 -0.641 1.00 74.22 C ATOM 3 C MET A 1 5.183 0.626 -1.277 1.00 22.03 C ATOM 4 O MET A 1 6.374 0.924 -1.372 1.00 10.11 O ATOM 5 CB MET A 1 5.974 -1.410 -0.057 1.00 45.00 C ATOM 6 CG MET A 1 5.642 -2.745 0.589 1.00 64.42 C ATOM 7 SD MET A 1 5.629 -2.662 2.390 1.00 54.42 S ATOM 8 CE MET A 1 7.369 -2.408 2.730 1.00 32.53 C ATOM 0 H1 MET A 1 3.598 -2.321 -1.122 1.00 22.34 H new ATOM 0 H2 MET A 1 3.390 -0.985 -2.149 1.00 22.34 H new ATOM 0 H3 MET A 1 4.788 -1.941 -2.273 1.00 22.34 H new ATOM 0 HA MET A 1 4.052 -0.477 0.163 1.00 74.22 H new ATOM 0 HB2 MET A 1 6.705 -1.571 -0.849 1.00 45.00 H new ATOM 0 HB3 MET A 1 6.445 -0.764 0.684 1.00 45.00 H new ATOM 0 HG2 MET A 1 4.667 -3.081 0.238 1.00 64.42 H new ATOM 0 HG3 MET A 1 6.370 -3.490 0.269 1.00 64.42 H new ATOM 0 HE1 MET A 1 7.589 -2.719 3.751 1.00 32.53 H new ATOM 0 HE2 MET A 1 7.966 -2.998 2.034 1.00 32.53 H new ATOM 0 HE3 MET A 1 7.613 -1.352 2.612 1.00 32.53 H new ATOM 18 N LYS A 2 4.205 1.413 -1.711 1.00 34.02 N ATOM 19 CA LYS A 2 4.479 2.701 -2.337 1.00 13.13 C ATOM 20 C LYS A 2 5.438 2.542 -3.512 1.00 24.15 C ATOM 21 O LYS A 2 6.547 3.078 -3.498 1.00 13.13 O ATOM 22 CB LYS A 2 5.067 3.674 -1.312 1.00 54.23 C ATOM 23 CG LYS A 2 4.321 3.688 0.011 1.00 50.41 C ATOM 24 CD LYS A 2 5.160 3.094 1.130 1.00 53.20 C ATOM 25 CE LYS A 2 6.299 4.021 1.525 1.00 41.10 C ATOM 26 NZ LYS A 2 5.927 4.903 2.666 1.00 31.50 N ATOM 0 H LYS A 2 3.214 1.181 -1.641 1.00 34.02 H new ATOM 0 HA LYS A 2 3.538 3.103 -2.712 1.00 13.13 H new ATOM 0 HB2 LYS A 2 6.109 3.410 -1.129 1.00 54.23 H new ATOM 0 HB3 LYS A 2 5.062 4.679 -1.733 1.00 54.23 H new ATOM 0 HG2 LYS A 2 4.047 4.712 0.265 1.00 50.41 H new ATOM 0 HG3 LYS A 2 3.393 3.125 -0.087 1.00 50.41 H new ATOM 0 HD2 LYS A 2 4.528 2.902 1.997 1.00 53.20 H new ATOM 0 HD3 LYS A 2 5.565 2.133 0.812 1.00 53.20 H new ATOM 0 HE2 LYS A 2 7.173 3.428 1.795 1.00 41.10 H new ATOM 0 HE3 LYS A 2 6.581 4.634 0.669 1.00 41.10 H new ATOM 0 HZ1 LYS A 2 6.730 5.519 2.905 1.00 31.50 H new ATOM 0 HZ2 LYS A 2 5.109 5.488 2.401 1.00 31.50 H new ATOM 0 HZ3 LYS A 2 5.682 4.319 3.491 1.00 31.50 H new ATOM 40 N PHE A 3 5.005 1.803 -4.528 1.00 3.23 N ATOM 41 CA PHE A 3 5.826 1.574 -5.711 1.00 2.21 C ATOM 42 C PHE A 3 5.779 2.779 -6.647 1.00 24.43 C ATOM 43 O PHE A 3 4.939 3.665 -6.495 1.00 53.22 O ATOM 44 CB PHE A 3 5.354 0.321 -6.451 1.00 30.24 C ATOM 45 CG PHE A 3 5.915 -0.954 -5.889 1.00 23.03 C ATOM 46 CD1 PHE A 3 5.789 -1.247 -4.540 1.00 74.35 C ATOM 47 CD2 PHE A 3 6.570 -1.859 -6.709 1.00 1.13 C ATOM 48 CE1 PHE A 3 6.304 -2.420 -4.020 1.00 53.22 C ATOM 49 CE2 PHE A 3 7.087 -3.033 -6.194 1.00 53.02 C ATOM 50 CZ PHE A 3 6.954 -3.313 -4.848 1.00 65.22 C ATOM 0 H PHE A 3 4.090 1.353 -4.556 1.00 3.23 H new ATOM 0 HA PHE A 3 6.856 1.429 -5.385 1.00 2.21 H new ATOM 0 HB2 PHE A 3 4.265 0.276 -6.416 1.00 30.24 H new ATOM 0 HB3 PHE A 3 5.636 0.401 -7.501 1.00 30.24 H new ATOM 0 HD1 PHE A 3 5.283 -0.551 -3.888 1.00 74.35 H new ATOM 0 HD2 PHE A 3 6.678 -1.645 -7.762 1.00 1.13 H new ATOM 0 HE1 PHE A 3 6.198 -2.637 -2.967 1.00 53.22 H new ATOM 0 HE2 PHE A 3 7.595 -3.731 -6.844 1.00 53.02 H new ATOM 0 HZ PHE A 3 7.358 -4.229 -4.444 1.00 65.22 H new ATOM 60 N LYS A 4 6.689 2.804 -7.615 1.00 23.24 N ATOM 61 CA LYS A 4 6.754 3.898 -8.577 1.00 34.53 C ATOM 62 C LYS A 4 6.432 3.404 -9.984 1.00 0.13 C ATOM 63 O LYS A 4 5.935 4.160 -10.819 1.00 32.11 O ATOM 64 CB LYS A 4 8.142 4.542 -8.556 1.00 34.25 C ATOM 65 CG LYS A 4 8.668 4.806 -7.156 1.00 2.04 C ATOM 66 CD LYS A 4 9.714 3.781 -6.751 1.00 21.15 C ATOM 67 CE LYS A 4 11.105 4.194 -7.206 1.00 3.24 C ATOM 68 NZ LYS A 4 11.675 5.267 -6.344 1.00 31.11 N ATOM 0 H LYS A 4 7.392 2.078 -7.754 1.00 23.24 H new ATOM 0 HA LYS A 4 6.011 4.643 -8.293 1.00 34.53 H new ATOM 0 HB2 LYS A 4 8.842 3.893 -9.082 1.00 34.25 H new ATOM 0 HB3 LYS A 4 8.105 5.483 -9.105 1.00 34.25 H new ATOM 0 HG2 LYS A 4 9.100 5.806 -7.111 1.00 2.04 H new ATOM 0 HG3 LYS A 4 7.842 4.784 -6.446 1.00 2.04 H new ATOM 0 HD2 LYS A 4 9.706 3.660 -5.668 1.00 21.15 H new ATOM 0 HD3 LYS A 4 9.462 2.812 -7.182 1.00 21.15 H new ATOM 0 HE2 LYS A 4 11.765 3.327 -7.190 1.00 3.24 H new ATOM 0 HE3 LYS A 4 11.061 4.542 -8.238 1.00 3.24 H new ATOM 0 HZ1 LYS A 4 12.675 5.414 -6.588 1.00 31.11 H new ATOM 0 HZ2 LYS A 4 11.148 6.151 -6.495 1.00 31.11 H new ATOM 0 HZ3 LYS A 4 11.600 4.986 -5.345 1.00 31.11 H new ATOM 82 N PHE A 5 6.718 2.132 -10.239 1.00 74.43 N ATOM 83 CA PHE A 5 6.458 1.537 -11.545 1.00 41.34 C ATOM 84 C PHE A 5 5.048 0.958 -11.609 1.00 13.40 C ATOM 85 O PHE A 5 4.409 0.966 -12.660 1.00 41.14 O ATOM 86 CB PHE A 5 7.485 0.443 -11.844 1.00 73.14 C ATOM 87 CG PHE A 5 8.907 0.923 -11.787 1.00 13.10 C ATOM 88 CD1 PHE A 5 9.715 0.610 -10.706 1.00 34.31 C ATOM 89 CD2 PHE A 5 9.435 1.689 -12.814 1.00 23.50 C ATOM 90 CE1 PHE A 5 11.024 1.050 -10.650 1.00 72.31 C ATOM 91 CE2 PHE A 5 10.744 2.131 -12.764 1.00 33.12 C ATOM 92 CZ PHE A 5 11.539 1.812 -11.680 1.00 55.21 C ATOM 0 H PHE A 5 7.130 1.493 -9.559 1.00 74.43 H new ATOM 0 HA PHE A 5 6.543 2.322 -12.297 1.00 41.34 H new ATOM 0 HB2 PHE A 5 7.356 -0.370 -11.130 1.00 73.14 H new ATOM 0 HB3 PHE A 5 7.288 0.032 -12.834 1.00 73.14 H new ATOM 0 HD1 PHE A 5 9.317 0.015 -9.897 1.00 34.31 H new ATOM 0 HD2 PHE A 5 8.817 1.943 -13.663 1.00 23.50 H new ATOM 0 HE1 PHE A 5 11.643 0.798 -9.802 1.00 72.31 H new ATOM 0 HE2 PHE A 5 11.145 2.725 -13.572 1.00 33.12 H new ATOM 0 HZ PHE A 5 12.561 2.158 -11.638 1.00 55.21 H new ATOM 102 N ASN A 6 4.569 0.456 -10.475 1.00 50.33 N ATOM 103 CA ASN A 6 3.235 -0.128 -10.401 1.00 72.25 C ATOM 104 C ASN A 6 2.187 0.838 -10.946 1.00 71.43 C ATOM 105 O ASN A 6 2.411 2.044 -11.046 1.00 40.12 O ATOM 106 CB ASN A 6 2.898 -0.502 -8.956 1.00 42.44 C ATOM 107 CG ASN A 6 3.118 -1.975 -8.674 1.00 22.22 C ATOM 108 OD1 ASN A 6 2.259 -2.643 -8.098 1.00 22.21 O ATOM 109 ND2 ASN A 6 4.274 -2.489 -9.079 1.00 33.11 N ATOM 0 H ASN A 6 5.085 0.442 -9.595 1.00 50.33 H new ATOM 0 HA ASN A 6 3.226 -1.029 -11.014 1.00 72.25 H new ATOM 0 HB2 ASN A 6 3.512 0.091 -8.278 1.00 42.44 H new ATOM 0 HB3 ASN A 6 1.858 -0.247 -8.751 1.00 42.44 H new ATOM 0 HD21 ASN A 6 4.479 -3.475 -8.916 1.00 33.11 H new ATOM 0 HD22 ASN A 6 4.957 -1.898 -9.553 1.00 33.11 H new ATOM 116 N PRO A 7 1.014 0.296 -11.307 1.00 10.21 N ATOM 117 CA PRO A 7 -0.093 1.092 -11.846 1.00 64.15 C ATOM 118 C PRO A 7 -0.723 1.997 -10.794 1.00 3.53 C ATOM 119 O PRO A 7 -1.189 3.095 -11.102 1.00 21.03 O ATOM 120 CB PRO A 7 -1.096 0.034 -12.312 1.00 14.13 C ATOM 121 CG PRO A 7 -0.804 -1.161 -11.472 1.00 0.04 C ATOM 122 CD PRO A 7 0.677 -1.134 -11.215 1.00 65.42 C ATOM 0 HA PRO A 7 0.237 1.765 -12.638 1.00 64.15 H new ATOM 0 HB2 PRO A 7 -2.122 0.374 -12.174 1.00 14.13 H new ATOM 0 HB3 PRO A 7 -0.974 -0.188 -13.372 1.00 14.13 H new ATOM 0 HG2 PRO A 7 -1.363 -1.127 -10.537 1.00 0.04 H new ATOM 0 HG3 PRO A 7 -1.095 -2.078 -11.984 1.00 0.04 H new ATOM 0 HD2 PRO A 7 0.922 -1.542 -10.234 1.00 65.42 H new ATOM 0 HD3 PRO A 7 1.223 -1.724 -11.951 1.00 65.42 H new ATOM 130 N THR A 8 -0.733 1.532 -9.549 1.00 35.54 N ATOM 131 CA THR A 8 -1.307 2.299 -8.450 1.00 61.03 C ATOM 132 C THR A 8 -0.614 3.649 -8.302 1.00 72.23 C ATOM 133 O THR A 8 -1.156 4.572 -7.696 1.00 42.21 O ATOM 134 CB THR A 8 -1.205 1.534 -7.117 1.00 75.23 C ATOM 135 OG1 THR A 8 -2.093 2.110 -6.153 1.00 12.22 O ATOM 136 CG2 THR A 8 0.219 1.562 -6.584 1.00 12.52 C ATOM 0 H THR A 8 -0.350 0.627 -9.276 1.00 35.54 H new ATOM 0 HA THR A 8 -2.358 2.457 -8.690 1.00 61.03 H new ATOM 0 HB THR A 8 -1.488 0.497 -7.296 1.00 75.23 H new ATOM 0 HG1 THR A 8 -2.024 1.617 -5.309 1.00 12.22 H new ATOM 0 HG21 THR A 8 0.266 1.015 -5.642 1.00 12.52 H new ATOM 0 HG22 THR A 8 0.888 1.096 -7.308 1.00 12.52 H new ATOM 0 HG23 THR A 8 0.526 2.595 -6.420 1.00 12.52 H new ATOM 144 N GLY A 9 0.587 3.757 -8.861 1.00 65.22 N ATOM 145 CA GLY A 9 1.334 4.998 -8.780 1.00 43.53 C ATOM 146 C GLY A 9 0.521 6.195 -9.233 1.00 33.25 C ATOM 147 O GLY A 9 0.576 7.261 -8.619 1.00 12.21 O ATOM 0 H GLY A 9 1.056 3.007 -9.369 1.00 65.22 H new ATOM 0 HA2 GLY A 9 1.663 5.154 -7.753 1.00 43.53 H new ATOM 0 HA3 GLY A 9 2.231 4.919 -9.394 1.00 43.53 H new ATOM 151 N THR A 10 -0.237 6.020 -10.311 1.00 43.11 N ATOM 152 CA THR A 10 -1.063 7.094 -10.847 1.00 42.51 C ATOM 153 C THR A 10 -2.307 7.309 -9.993 1.00 54.14 C ATOM 154 O THR A 10 -2.605 8.432 -9.585 1.00 52.01 O ATOM 155 CB THR A 10 -1.493 6.803 -12.297 1.00 62.51 C ATOM 156 OG1 THR A 10 -0.339 6.569 -13.113 1.00 11.34 O ATOM 157 CG2 THR A 10 -2.297 7.961 -12.867 1.00 0.42 C ATOM 0 H THR A 10 -0.296 5.144 -10.830 1.00 43.11 H new ATOM 0 HA THR A 10 -0.454 7.998 -10.832 1.00 42.51 H new ATOM 0 HB THR A 10 -2.122 5.913 -12.294 1.00 62.51 H new ATOM 0 HG1 THR A 10 -0.621 6.383 -14.033 1.00 11.34 H new ATOM 0 HG21 THR A 10 -2.589 7.732 -13.892 1.00 0.42 H new ATOM 0 HG22 THR A 10 -3.190 8.117 -12.262 1.00 0.42 H new ATOM 0 HG23 THR A 10 -1.689 8.866 -12.857 1.00 0.42 H new ATOM 165 N ILE A 11 -3.030 6.227 -9.727 1.00 32.41 N ATOM 166 CA ILE A 11 -4.242 6.297 -8.920 1.00 1.42 C ATOM 167 C ILE A 11 -3.967 6.958 -7.573 1.00 35.41 C ATOM 168 O ILE A 11 -4.619 7.935 -7.204 1.00 43.12 O ATOM 169 CB ILE A 11 -4.842 4.899 -8.681 1.00 4.13 C ATOM 170 CG1 ILE A 11 -5.211 4.244 -10.013 1.00 64.22 C ATOM 171 CG2 ILE A 11 -6.060 4.993 -7.775 1.00 55.31 C ATOM 172 CD1 ILE A 11 -4.220 3.194 -10.465 1.00 30.41 C ATOM 0 H ILE A 11 -2.798 5.291 -10.059 1.00 32.41 H new ATOM 0 HA ILE A 11 -4.959 6.899 -9.478 1.00 1.42 H new ATOM 0 HB ILE A 11 -4.094 4.278 -8.188 1.00 4.13 H new ATOM 0 HG12 ILE A 11 -6.197 3.787 -9.923 1.00 64.22 H new ATOM 0 HG13 ILE A 11 -5.286 5.015 -10.780 1.00 64.22 H new ATOM 0 HG21 ILE A 11 -6.473 3.997 -7.616 1.00 55.31 H new ATOM 0 HG22 ILE A 11 -5.768 5.423 -6.817 1.00 55.31 H new ATOM 0 HG23 ILE A 11 -6.813 5.627 -8.243 1.00 55.31 H new ATOM 0 HD11 ILE A 11 -4.545 2.772 -11.416 1.00 30.41 H new ATOM 0 HD12 ILE A 11 -3.237 3.650 -10.587 1.00 30.41 H new ATOM 0 HD13 ILE A 11 -4.162 2.403 -9.718 1.00 30.41 H new ATOM 184 N VAL A 12 -2.997 6.418 -6.842 1.00 72.40 N ATOM 185 CA VAL A 12 -2.634 6.956 -5.537 1.00 24.23 C ATOM 186 C VAL A 12 -2.320 8.445 -5.624 1.00 53.21 C ATOM 187 O VAL A 12 -2.543 9.195 -4.673 1.00 54.04 O ATOM 188 CB VAL A 12 -1.416 6.220 -4.946 1.00 14.14 C ATOM 189 CG1 VAL A 12 -0.979 6.872 -3.643 1.00 33.14 C ATOM 190 CG2 VAL A 12 -1.735 4.748 -4.734 1.00 73.20 C ATOM 0 H VAL A 12 -2.449 5.608 -7.132 1.00 72.40 H new ATOM 0 HA VAL A 12 -3.493 6.806 -4.883 1.00 24.23 H new ATOM 0 HB VAL A 12 -0.591 6.291 -5.655 1.00 14.14 H new ATOM 0 HG11 VAL A 12 -0.118 6.339 -3.240 1.00 33.14 H new ATOM 0 HG12 VAL A 12 -0.708 7.911 -3.829 1.00 33.14 H new ATOM 0 HG13 VAL A 12 -1.798 6.834 -2.925 1.00 33.14 H new ATOM 0 HG21 VAL A 12 -0.864 4.243 -4.316 1.00 73.20 H new ATOM 0 HG22 VAL A 12 -2.574 4.653 -4.045 1.00 73.20 H new ATOM 0 HG23 VAL A 12 -1.996 4.291 -5.689 1.00 73.20 H new ATOM 200 N LYS A 13 -1.802 8.869 -6.772 1.00 22.41 N ATOM 201 CA LYS A 13 -1.459 10.269 -6.986 1.00 44.44 C ATOM 202 C LYS A 13 -2.709 11.101 -7.252 1.00 51.42 C ATOM 203 O LYS A 13 -2.787 12.266 -6.861 1.00 14.14 O ATOM 204 CB LYS A 13 -0.485 10.403 -8.159 1.00 50.45 C ATOM 205 CG LYS A 13 -1.073 11.128 -9.358 1.00 2.11 C ATOM 206 CD LYS A 13 -0.071 11.228 -10.496 1.00 4.23 C ATOM 207 CE LYS A 13 0.927 12.353 -10.263 1.00 33.33 C ATOM 208 NZ LYS A 13 2.179 12.154 -11.043 1.00 62.21 N ATOM 0 H LYS A 13 -1.611 8.262 -7.569 1.00 22.41 H new ATOM 0 HA LYS A 13 -0.981 10.643 -6.080 1.00 44.44 H new ATOM 0 HB2 LYS A 13 0.404 10.936 -7.823 1.00 50.45 H new ATOM 0 HB3 LYS A 13 -0.163 9.409 -8.468 1.00 50.45 H new ATOM 0 HG2 LYS A 13 -1.964 10.602 -9.702 1.00 2.11 H new ATOM 0 HG3 LYS A 13 -1.388 12.128 -9.061 1.00 2.11 H new ATOM 0 HD2 LYS A 13 0.462 10.283 -10.597 1.00 4.23 H new ATOM 0 HD3 LYS A 13 -0.600 11.398 -11.434 1.00 4.23 H new ATOM 0 HE2 LYS A 13 0.473 13.304 -10.541 1.00 33.33 H new ATOM 0 HE3 LYS A 13 1.166 12.412 -9.201 1.00 33.33 H new ATOM 0 HZ1 LYS A 13 2.833 12.941 -10.857 1.00 62.21 H new ATOM 0 HZ2 LYS A 13 2.626 11.259 -10.760 1.00 62.21 H new ATOM 0 HZ3 LYS A 13 1.954 12.123 -12.058 1.00 62.21 H new ATOM 222 N LYS A 14 -3.686 10.496 -7.919 1.00 12.22 N ATOM 223 CA LYS A 14 -4.935 11.180 -8.235 1.00 22.51 C ATOM 224 C LYS A 14 -5.841 11.251 -7.010 1.00 10.20 C ATOM 225 O LYS A 14 -6.364 12.314 -6.674 1.00 14.35 O ATOM 226 CB LYS A 14 -5.658 10.461 -9.376 1.00 53.53 C ATOM 227 CG LYS A 14 -4.908 10.507 -10.696 1.00 24.40 C ATOM 228 CD LYS A 14 -4.585 11.934 -11.106 1.00 32.14 C ATOM 229 CE LYS A 14 -3.929 11.985 -12.477 1.00 10.52 C ATOM 230 NZ LYS A 14 -3.330 13.320 -12.755 1.00 53.23 N ATOM 0 H LYS A 14 -3.637 9.533 -8.251 1.00 12.22 H new ATOM 0 HA LYS A 14 -4.696 12.196 -8.547 1.00 22.51 H new ATOM 0 HB2 LYS A 14 -5.818 9.420 -9.095 1.00 53.53 H new ATOM 0 HB3 LYS A 14 -6.642 10.910 -9.511 1.00 53.53 H new ATOM 0 HG2 LYS A 14 -3.984 9.934 -10.611 1.00 24.40 H new ATOM 0 HG3 LYS A 14 -5.507 10.031 -11.472 1.00 24.40 H new ATOM 0 HD2 LYS A 14 -5.500 12.526 -11.117 1.00 32.14 H new ATOM 0 HD3 LYS A 14 -3.922 12.385 -10.367 1.00 32.14 H new ATOM 0 HE2 LYS A 14 -3.155 11.220 -12.538 1.00 10.52 H new ATOM 0 HE3 LYS A 14 -4.669 11.752 -13.243 1.00 10.52 H new ATOM 0 HZ1 LYS A 14 -2.893 13.315 -13.699 1.00 53.23 H new ATOM 0 HZ2 LYS A 14 -4.073 14.047 -12.722 1.00 53.23 H new ATOM 0 HZ3 LYS A 14 -2.606 13.531 -12.039 1.00 53.23 H new ATOM 244 N LEU A 15 -6.021 10.115 -6.346 1.00 33.20 N ATOM 245 CA LEU A 15 -6.863 10.049 -5.156 1.00 53.15 C ATOM 246 C LEU A 15 -6.388 11.039 -4.098 1.00 33.14 C ATOM 247 O LEU A 15 -7.188 11.579 -3.333 1.00 34.13 O ATOM 248 CB LEU A 15 -6.860 8.631 -4.583 1.00 72.11 C ATOM 249 CG LEU A 15 -7.853 7.651 -5.210 1.00 42.31 C ATOM 250 CD1 LEU A 15 -9.246 7.864 -4.639 1.00 10.03 C ATOM 251 CD2 LEU A 15 -7.867 7.802 -6.724 1.00 63.03 C ATOM 0 H LEU A 15 -5.595 9.227 -6.611 1.00 33.20 H new ATOM 0 HA LEU A 15 -7.880 10.315 -5.445 1.00 53.15 H new ATOM 0 HB2 LEU A 15 -5.857 8.219 -4.691 1.00 72.11 H new ATOM 0 HB3 LEU A 15 -7.066 8.692 -3.514 1.00 72.11 H new ATOM 0 HG LEU A 15 -7.535 6.637 -4.969 1.00 42.31 H new ATOM 0 HD11 LEU A 15 -9.939 7.158 -5.097 1.00 10.03 H new ATOM 0 HD12 LEU A 15 -9.226 7.705 -3.561 1.00 10.03 H new ATOM 0 HD13 LEU A 15 -9.574 8.882 -4.849 1.00 10.03 H new ATOM 0 HD21 LEU A 15 -8.579 7.097 -7.153 1.00 63.03 H new ATOM 0 HD22 LEU A 15 -8.160 8.819 -6.986 1.00 63.03 H new ATOM 0 HD23 LEU A 15 -6.872 7.598 -7.119 1.00 63.03 H new ATOM 263 N THR A 16 -5.081 11.275 -4.060 1.00 5.03 N ATOM 264 CA THR A 16 -4.499 12.201 -3.096 1.00 64.41 C ATOM 265 C THR A 16 -4.790 13.647 -3.478 1.00 14.32 C ATOM 266 O THR A 16 -4.881 14.520 -2.615 1.00 34.44 O ATOM 267 CB THR A 16 -2.974 12.009 -2.983 1.00 34.13 C ATOM 268 OG1 THR A 16 -2.679 10.676 -2.550 1.00 51.14 O ATOM 269 CG2 THR A 16 -2.374 13.009 -2.006 1.00 74.00 C ATOM 0 H THR A 16 -4.405 10.838 -4.686 1.00 5.03 H new ATOM 0 HA THR A 16 -4.958 11.983 -2.132 1.00 64.41 H new ATOM 0 HB THR A 16 -2.535 12.177 -3.966 1.00 34.13 H new ATOM 0 HG1 THR A 16 -2.824 10.052 -3.291 1.00 51.14 H new ATOM 0 HG21 THR A 16 -1.297 12.854 -1.943 1.00 74.00 H new ATOM 0 HG22 THR A 16 -2.575 14.022 -2.353 1.00 74.00 H new ATOM 0 HG23 THR A 16 -2.819 12.868 -1.021 1.00 74.00 H new ATOM 277 N GLN A 17 -4.936 13.894 -4.776 1.00 35.04 N ATOM 278 CA GLN A 17 -5.218 15.236 -5.271 1.00 12.34 C ATOM 279 C GLN A 17 -6.461 15.814 -4.601 1.00 22.22 C ATOM 280 O GLN A 17 -6.612 17.031 -4.494 1.00 42.15 O ATOM 281 CB GLN A 17 -5.406 15.214 -6.788 1.00 74.04 C ATOM 282 CG GLN A 17 -4.716 16.364 -7.504 1.00 13.10 C ATOM 283 CD GLN A 17 -3.409 15.949 -8.150 1.00 53.14 C ATOM 284 OE1 GLN A 17 -2.408 15.729 -7.468 1.00 34.41 O ATOM 285 NE2 GLN A 17 -3.411 15.840 -9.474 1.00 14.22 N ATOM 0 H GLN A 17 -4.864 13.183 -5.503 1.00 35.04 H new ATOM 0 HA GLN A 17 -4.367 15.872 -5.027 1.00 12.34 H new ATOM 0 HB2 GLN A 17 -5.023 14.271 -7.179 1.00 74.04 H new ATOM 0 HB3 GLN A 17 -6.472 15.244 -7.014 1.00 74.04 H new ATOM 0 HG2 GLN A 17 -5.383 16.764 -8.267 1.00 13.10 H new ATOM 0 HG3 GLN A 17 -4.526 17.168 -6.793 1.00 13.10 H new ATOM 0 HE21 GLN A 17 -4.263 16.032 -10.000 1.00 14.22 H new ATOM 0 HE22 GLN A 17 -2.560 15.564 -9.964 1.00 14.22 H new ATOM 294 N TYR A 18 -7.348 14.933 -4.151 1.00 44.01 N ATOM 295 CA TYR A 18 -8.579 15.355 -3.494 1.00 42.50 C ATOM 296 C TYR A 18 -8.415 15.354 -1.977 1.00 60.32 C ATOM 297 O TYR A 18 -9.075 16.114 -1.270 1.00 50.54 O ATOM 298 CB TYR A 18 -9.736 14.439 -3.894 1.00 62.43 C ATOM 299 CG TYR A 18 -10.028 14.445 -5.378 1.00 30.12 C ATOM 300 CD1 TYR A 18 -9.198 13.780 -6.272 1.00 20.21 C ATOM 301 CD2 TYR A 18 -11.133 15.116 -5.886 1.00 12.45 C ATOM 302 CE1 TYR A 18 -9.460 13.783 -7.628 1.00 55.23 C ATOM 303 CE2 TYR A 18 -11.404 15.124 -7.240 1.00 53.00 C ATOM 304 CZ TYR A 18 -10.565 14.456 -8.107 1.00 40.33 C ATOM 305 OH TYR A 18 -10.831 14.463 -9.457 1.00 62.35 O ATOM 0 H TYR A 18 -7.237 13.922 -4.229 1.00 44.01 H new ATOM 0 HA TYR A 18 -8.802 16.372 -3.816 1.00 42.50 H new ATOM 0 HB2 TYR A 18 -9.507 13.420 -3.581 1.00 62.43 H new ATOM 0 HB3 TYR A 18 -10.633 14.744 -3.355 1.00 62.43 H new ATOM 0 HD1 TYR A 18 -8.333 13.251 -5.900 1.00 20.21 H new ATOM 0 HD2 TYR A 18 -11.792 15.641 -5.210 1.00 12.45 H new ATOM 0 HE1 TYR A 18 -8.804 13.262 -8.309 1.00 55.23 H new ATOM 0 HE2 TYR A 18 -12.268 15.650 -7.618 1.00 53.00 H new ATOM 0 HH TYR A 18 -11.645 14.981 -9.627 1.00 62.35 H new ATOM 315 N GLU A 19 -7.529 14.493 -1.485 1.00 74.12 N ATOM 316 CA GLU A 19 -7.278 14.391 -0.052 1.00 54.53 C ATOM 317 C GLU A 19 -6.487 15.597 0.448 1.00 33.41 C ATOM 318 O GLU A 19 -6.721 16.091 1.552 1.00 64.43 O ATOM 319 CB GLU A 19 -6.519 13.102 0.265 1.00 60.41 C ATOM 320 CG GLU A 19 -7.273 11.840 -0.122 1.00 40.51 C ATOM 321 CD GLU A 19 -8.421 11.535 0.820 1.00 54.12 C ATOM 322 OE1 GLU A 19 -9.588 11.686 0.400 1.00 11.24 O ATOM 323 OE2 GLU A 19 -8.154 11.146 1.976 1.00 60.44 O ATOM 0 H GLU A 19 -6.974 13.857 -2.057 1.00 74.12 H new ATOM 0 HA GLU A 19 -8.240 14.372 0.459 1.00 54.53 H new ATOM 0 HB2 GLU A 19 -5.561 13.117 -0.255 1.00 60.41 H new ATOM 0 HB3 GLU A 19 -6.301 13.072 1.333 1.00 60.41 H new ATOM 0 HG2 GLU A 19 -7.659 11.948 -1.136 1.00 40.51 H new ATOM 0 HG3 GLU A 19 -6.582 10.997 -0.132 1.00 40.51 H new ATOM 330 N ILE A 20 -5.551 16.064 -0.371 1.00 30.31 N ATOM 331 CA ILE A 20 -4.726 17.210 -0.012 1.00 41.51 C ATOM 332 C ILE A 20 -5.587 18.404 0.387 1.00 71.00 C ATOM 333 O ILE A 20 -5.200 19.206 1.236 1.00 25.54 O ATOM 334 CB ILE A 20 -3.802 17.624 -1.172 1.00 65.15 C ATOM 335 CG1 ILE A 20 -2.902 16.455 -1.578 1.00 61.42 C ATOM 336 CG2 ILE A 20 -2.964 18.831 -0.778 1.00 52.42 C ATOM 337 CD1 ILE A 20 -2.688 16.347 -3.072 1.00 5.13 C ATOM 0 H ILE A 20 -5.345 15.666 -1.287 1.00 30.31 H new ATOM 0 HA ILE A 20 -4.115 16.905 0.838 1.00 41.51 H new ATOM 0 HB ILE A 20 -4.419 17.898 -2.028 1.00 65.15 H new ATOM 0 HG12 ILE A 20 -1.935 16.564 -1.088 1.00 61.42 H new ATOM 0 HG13 ILE A 20 -3.341 15.526 -1.214 1.00 61.42 H new ATOM 0 HG21 ILE A 20 -2.316 19.111 -1.609 1.00 52.42 H new ATOM 0 HG22 ILE A 20 -3.621 19.666 -0.533 1.00 52.42 H new ATOM 0 HG23 ILE A 20 -2.354 18.582 0.090 1.00 52.42 H new ATOM 0 HD11 ILE A 20 -2.041 15.497 -3.286 1.00 5.13 H new ATOM 0 HD12 ILE A 20 -3.648 16.206 -3.568 1.00 5.13 H new ATOM 0 HD13 ILE A 20 -2.221 17.261 -3.440 1.00 5.13 H new ATOM 349 N ALA A 21 -6.759 18.514 -0.231 1.00 4.31 N ATOM 350 CA ALA A 21 -7.677 19.607 0.063 1.00 40.55 C ATOM 351 C ALA A 21 -7.924 19.730 1.562 1.00 25.24 C ATOM 352 O ALA A 21 -7.902 20.829 2.117 1.00 71.33 O ATOM 353 CB ALA A 21 -8.992 19.405 -0.676 1.00 21.44 C ATOM 0 H ALA A 21 -7.094 17.860 -0.938 1.00 4.31 H new ATOM 0 HA ALA A 21 -7.219 20.535 -0.280 1.00 40.55 H new ATOM 0 HB1 ALA A 21 -9.668 20.229 -0.447 1.00 21.44 H new ATOM 0 HB2 ALA A 21 -8.805 19.376 -1.750 1.00 21.44 H new ATOM 0 HB3 ALA A 21 -9.446 18.465 -0.361 1.00 21.44 H new ATOM 359 N TRP A 22 -8.158 18.596 2.213 1.00 61.02 N ATOM 360 CA TRP A 22 -8.409 18.577 3.649 1.00 15.14 C ATOM 361 C TRP A 22 -7.315 19.324 4.403 1.00 12.45 C ATOM 362 O TRP A 22 -7.597 20.106 5.312 1.00 23.44 O ATOM 363 CB TRP A 22 -8.500 17.136 4.153 1.00 31.31 C ATOM 364 CG TRP A 22 -8.661 17.035 5.640 1.00 51.11 C ATOM 365 CD1 TRP A 22 -7.670 17.095 6.577 1.00 20.35 C ATOM 366 CD2 TRP A 22 -9.886 16.855 6.359 1.00 51.31 C ATOM 367 NE1 TRP A 22 -8.205 16.963 7.836 1.00 31.32 N ATOM 368 CE2 TRP A 22 -9.563 16.815 7.729 1.00 3.53 C ATOM 369 CE3 TRP A 22 -11.225 16.726 5.979 1.00 44.32 C ATOM 370 CZ2 TRP A 22 -10.530 16.651 8.717 1.00 24.35 C ATOM 371 CZ3 TRP A 22 -12.183 16.563 6.961 1.00 70.52 C ATOM 372 CH2 TRP A 22 -11.832 16.527 8.317 1.00 72.31 C ATOM 0 H TRP A 22 -8.179 17.678 1.769 1.00 61.02 H new ATOM 0 HA TRP A 22 -9.359 19.079 3.833 1.00 15.14 H new ATOM 0 HB2 TRP A 22 -9.343 16.642 3.669 1.00 31.31 H new ATOM 0 HB3 TRP A 22 -7.601 16.597 3.855 1.00 31.31 H new ATOM 0 HD1 TRP A 22 -6.620 17.227 6.361 1.00 20.35 H new ATOM 0 HE1 TRP A 22 -7.677 16.973 8.709 1.00 31.32 H new ATOM 0 HE3 TRP A 22 -11.506 16.753 4.936 1.00 44.32 H new ATOM 0 HZ2 TRP A 22 -10.261 16.623 9.763 1.00 24.35 H new ATOM 0 HZ3 TRP A 22 -13.220 16.462 6.679 1.00 70.52 H new ATOM 0 HH2 TRP A 22 -12.605 16.399 9.061 1.00 72.31 H new ATOM 383 N PHE A 23 -6.066 19.080 4.021 1.00 52.22 N ATOM 384 CA PHE A 23 -4.929 19.730 4.662 1.00 12.21 C ATOM 385 C PHE A 23 -4.793 21.176 4.192 1.00 21.53 C ATOM 386 O PHE A 23 -4.310 22.037 4.928 1.00 72.03 O ATOM 387 CB PHE A 23 -3.640 18.961 4.364 1.00 53.41 C ATOM 388 CG PHE A 23 -2.395 19.770 4.587 1.00 4.32 C ATOM 389 CD1 PHE A 23 -1.737 20.363 3.521 1.00 12.03 C ATOM 390 CD2 PHE A 23 -1.881 19.937 5.863 1.00 3.41 C ATOM 391 CE1 PHE A 23 -0.591 21.108 3.723 1.00 2.33 C ATOM 392 CE2 PHE A 23 -0.735 20.682 6.071 1.00 31.13 C ATOM 393 CZ PHE A 23 -0.089 21.267 5.000 1.00 4.00 C ATOM 0 H PHE A 23 -5.815 18.437 3.270 1.00 52.22 H new ATOM 0 HA PHE A 23 -5.102 19.731 5.738 1.00 12.21 H new ATOM 0 HB2 PHE A 23 -3.603 18.071 4.993 1.00 53.41 H new ATOM 0 HB3 PHE A 23 -3.661 18.619 3.329 1.00 53.41 H new ATOM 0 HD1 PHE A 23 -2.125 20.241 2.520 1.00 12.03 H new ATOM 0 HD2 PHE A 23 -2.381 19.480 6.704 1.00 3.41 H new ATOM 0 HE1 PHE A 23 -0.088 21.565 2.884 1.00 2.33 H new ATOM 0 HE2 PHE A 23 -0.345 20.806 7.071 1.00 31.13 H new ATOM 0 HZ PHE A 23 0.807 21.848 5.160 1.00 4.00 H new ATOM 403 N LYS A 24 -5.221 21.434 2.961 1.00 13.04 N ATOM 404 CA LYS A 24 -5.149 22.774 2.391 1.00 21.01 C ATOM 405 C LYS A 24 -5.987 23.757 3.203 1.00 70.34 C ATOM 406 O LYS A 24 -5.677 24.945 3.267 1.00 52.52 O ATOM 407 CB LYS A 24 -5.627 22.758 0.937 1.00 11.55 C ATOM 408 CG LYS A 24 -5.567 24.118 0.263 1.00 71.01 C ATOM 409 CD LYS A 24 -4.234 24.337 -0.433 1.00 73.11 C ATOM 410 CE LYS A 24 -4.027 25.800 -0.794 1.00 34.03 C ATOM 411 NZ LYS A 24 -4.911 26.225 -1.914 1.00 42.35 N ATOM 0 H LYS A 24 -5.622 20.732 2.339 1.00 13.04 H new ATOM 0 HA LYS A 24 -4.109 23.100 2.422 1.00 21.01 H new ATOM 0 HB2 LYS A 24 -5.018 22.054 0.371 1.00 11.55 H new ATOM 0 HB3 LYS A 24 -6.653 22.390 0.904 1.00 11.55 H new ATOM 0 HG2 LYS A 24 -6.376 24.201 -0.463 1.00 71.01 H new ATOM 0 HG3 LYS A 24 -5.724 24.900 1.006 1.00 71.01 H new ATOM 0 HD2 LYS A 24 -3.424 24.003 0.216 1.00 73.11 H new ATOM 0 HD3 LYS A 24 -4.190 23.729 -1.336 1.00 73.11 H new ATOM 0 HE2 LYS A 24 -4.224 26.421 0.080 1.00 34.03 H new ATOM 0 HE3 LYS A 24 -2.985 25.962 -1.072 1.00 34.03 H new ATOM 0 HZ1 LYS A 24 -4.879 27.260 -2.008 1.00 42.35 H new ATOM 0 HZ2 LYS A 24 -4.585 25.787 -2.799 1.00 42.35 H new ATOM 0 HZ3 LYS A 24 -5.887 25.925 -1.719 1.00 42.35 H new ATOM 425 N ASN A 25 -7.049 23.251 3.822 1.00 41.22 N ATOM 426 CA ASN A 25 -7.931 24.085 4.630 1.00 10.12 C ATOM 427 C ASN A 25 -7.326 24.342 6.007 1.00 44.43 C ATOM 428 O ASN A 25 -7.808 25.187 6.761 1.00 5.54 O ATOM 429 CB ASN A 25 -9.301 23.420 4.779 1.00 23.34 C ATOM 430 CG ASN A 25 -10.086 23.417 3.482 1.00 34.23 C ATOM 431 OD1 ASN A 25 -10.435 24.472 2.952 1.00 20.13 O ATOM 432 ND2 ASN A 25 -10.369 22.227 2.965 1.00 72.02 N ATOM 0 H ASN A 25 -7.319 22.268 3.779 1.00 41.22 H new ATOM 0 HA ASN A 25 -8.052 25.041 4.121 1.00 10.12 H new ATOM 0 HB2 ASN A 25 -9.168 22.394 5.123 1.00 23.34 H new ATOM 0 HB3 ASN A 25 -9.874 23.942 5.546 1.00 23.34 H new ATOM 0 HD21 ASN A 25 -10.896 22.162 2.094 1.00 72.02 H new ATOM 0 HD22 ASN A 25 -10.059 21.378 3.439 1.00 72.02 H new ATOM 439 N LYS A 26 -6.266 23.608 6.327 1.00 4.24 N ATOM 440 CA LYS A 26 -5.592 23.757 7.612 1.00 65.23 C ATOM 441 C LYS A 26 -4.428 24.737 7.505 1.00 10.43 C ATOM 442 O LYS A 26 -4.097 25.430 8.468 1.00 1.30 O ATOM 443 CB LYS A 26 -5.085 22.400 8.105 1.00 20.41 C ATOM 444 CG LYS A 26 -6.101 21.280 7.955 1.00 4.23 C ATOM 445 CD LYS A 26 -7.309 21.500 8.849 1.00 13.54 C ATOM 446 CE LYS A 26 -8.429 20.524 8.524 1.00 60.14 C ATOM 447 NZ LYS A 26 -9.744 20.995 9.041 1.00 63.04 N ATOM 0 H LYS A 26 -5.855 22.904 5.714 1.00 4.24 H new ATOM 0 HA LYS A 26 -6.312 24.152 8.328 1.00 65.23 H new ATOM 0 HB2 LYS A 26 -4.182 22.137 7.554 1.00 20.41 H new ATOM 0 HB3 LYS A 26 -4.804 22.486 9.155 1.00 20.41 H new ATOM 0 HG2 LYS A 26 -6.423 21.217 6.916 1.00 4.23 H new ATOM 0 HG3 LYS A 26 -5.633 20.327 8.202 1.00 4.23 H new ATOM 0 HD2 LYS A 26 -7.016 21.385 9.893 1.00 13.54 H new ATOM 0 HD3 LYS A 26 -7.670 22.522 8.730 1.00 13.54 H new ATOM 0 HE2 LYS A 26 -8.491 20.389 7.444 1.00 60.14 H new ATOM 0 HE3 LYS A 26 -8.198 19.550 8.954 1.00 60.14 H new ATOM 0 HZ1 LYS A 26 -10.481 20.302 8.799 1.00 63.04 H new ATOM 0 HZ2 LYS A 26 -9.693 21.100 10.074 1.00 63.04 H new ATOM 0 HZ3 LYS A 26 -9.977 21.913 8.611 1.00 63.04 H new ATOM 461 N HIS A 27 -3.812 24.792 6.329 1.00 44.02 N ATOM 462 CA HIS A 27 -2.686 25.690 6.096 1.00 0.14 C ATOM 463 C HIS A 27 -2.770 26.319 4.709 1.00 13.20 C ATOM 464 O HIS A 27 -2.598 27.527 4.553 1.00 42.22 O ATOM 465 CB HIS A 27 -1.365 24.936 6.248 1.00 62.44 C ATOM 466 CG HIS A 27 -1.226 24.228 7.560 1.00 32.51 C ATOM 467 ND1 HIS A 27 -1.788 22.994 7.813 1.00 60.12 N ATOM 468 CD2 HIS A 27 -0.583 24.586 8.696 1.00 51.21 C ATOM 469 CE1 HIS A 27 -1.498 22.625 9.048 1.00 51.13 C ATOM 470 NE2 HIS A 27 -0.767 23.574 9.605 1.00 33.32 N ATOM 0 H HIS A 27 -4.073 24.225 5.522 1.00 44.02 H new ATOM 0 HA HIS A 27 -2.729 26.486 6.839 1.00 0.14 H new ATOM 0 HB2 HIS A 27 -1.277 24.209 5.441 1.00 62.44 H new ATOM 0 HB3 HIS A 27 -0.540 25.639 6.135 1.00 62.44 H new ATOM 0 HD2 HIS A 27 -0.028 25.498 8.857 1.00 51.21 H new ATOM 0 HE1 HIS A 27 -1.806 21.704 9.521 1.00 51.13 H new ATOM 0 HE2 HIS A 27 -0.399 23.557 10.556 1.00 33.32 H new ATOM 478 N GLY A 28 -3.036 25.490 3.704 1.00 52.53 N ATOM 479 CA GLY A 28 -3.138 25.984 2.343 1.00 64.13 C ATOM 480 C GLY A 28 -1.866 25.760 1.548 1.00 32.44 C ATOM 481 O GLY A 28 -1.567 26.509 0.618 1.00 24.14 O ATOM 0 H GLY A 28 -3.183 24.486 3.808 1.00 52.53 H new ATOM 0 HA2 GLY A 28 -3.969 25.488 1.841 1.00 64.13 H new ATOM 0 HA3 GLY A 28 -3.368 27.049 2.363 1.00 64.13 H new ATOM 485 N TYR A 29 -1.116 24.727 1.916 1.00 43.04 N ATOM 486 CA TYR A 29 0.133 24.409 1.233 1.00 31.33 C ATOM 487 C TYR A 29 0.138 22.960 0.754 1.00 1.23 C ATOM 488 O TYR A 29 -0.872 22.262 0.842 1.00 31.31 O ATOM 489 CB TYR A 29 1.323 24.655 2.162 1.00 21.31 C ATOM 490 CG TYR A 29 1.679 26.116 2.316 1.00 11.13 C ATOM 491 CD1 TYR A 29 0.841 26.986 3.003 1.00 50.42 C ATOM 492 CD2 TYR A 29 2.852 26.627 1.775 1.00 60.10 C ATOM 493 CE1 TYR A 29 1.161 28.323 3.146 1.00 64.42 C ATOM 494 CE2 TYR A 29 3.181 27.961 1.914 1.00 2.23 C ATOM 495 CZ TYR A 29 2.333 28.805 2.600 1.00 12.12 C ATOM 496 OH TYR A 29 2.656 30.135 2.740 1.00 45.21 O ATOM 0 H TYR A 29 -1.351 24.096 2.682 1.00 43.04 H new ATOM 0 HA TYR A 29 0.219 25.060 0.363 1.00 31.33 H new ATOM 0 HB2 TYR A 29 1.098 24.239 3.144 1.00 21.31 H new ATOM 0 HB3 TYR A 29 2.190 24.117 1.778 1.00 21.31 H new ATOM 0 HD1 TYR A 29 -0.076 26.611 3.433 1.00 50.42 H new ATOM 0 HD2 TYR A 29 3.518 25.970 1.236 1.00 60.10 H new ATOM 0 HE1 TYR A 29 0.498 28.986 3.682 1.00 64.42 H new ATOM 0 HE2 TYR A 29 4.098 28.341 1.488 1.00 2.23 H new ATOM 0 HH TYR A 29 3.513 30.312 2.299 1.00 45.21 H new ATOM 506 N TYR A 30 1.283 22.516 0.248 1.00 31.43 N ATOM 507 CA TYR A 30 1.421 21.151 -0.247 1.00 0.13 C ATOM 508 C TYR A 30 2.834 20.627 -0.012 1.00 23.35 C ATOM 509 O TYR A 30 3.045 19.614 0.655 1.00 23.44 O ATOM 510 CB TYR A 30 1.084 21.091 -1.738 1.00 22.45 C ATOM 511 CG TYR A 30 -0.031 22.026 -2.145 1.00 15.43 C ATOM 512 CD1 TYR A 30 -1.338 21.569 -2.268 1.00 1.24 C ATOM 513 CD2 TYR A 30 0.221 23.367 -2.408 1.00 13.15 C ATOM 514 CE1 TYR A 30 -2.360 22.420 -2.640 1.00 54.31 C ATOM 515 CE2 TYR A 30 -0.796 24.226 -2.779 1.00 63.40 C ATOM 516 CZ TYR A 30 -2.084 23.748 -2.894 1.00 74.42 C ATOM 517 OH TYR A 30 -3.099 24.599 -3.265 1.00 54.34 O ATOM 0 H TYR A 30 2.129 23.081 0.170 1.00 31.43 H new ATOM 0 HA TYR A 30 0.723 20.519 0.302 1.00 0.13 H new ATOM 0 HB2 TYR A 30 1.977 21.332 -2.314 1.00 22.45 H new ATOM 0 HB3 TYR A 30 0.804 20.070 -1.998 1.00 22.45 H new ATOM 0 HD1 TYR A 30 -1.558 20.530 -2.069 1.00 1.24 H new ATOM 0 HD2 TYR A 30 1.229 23.744 -2.321 1.00 13.15 H new ATOM 0 HE1 TYR A 30 -3.370 22.048 -2.732 1.00 54.31 H new ATOM 0 HE2 TYR A 30 -0.583 25.266 -2.978 1.00 63.40 H new ATOM 0 HH TYR A 30 -2.737 25.499 -3.405 1.00 54.34 H new ATOM 527 N PRO A 31 3.827 21.333 -0.572 1.00 2.21 N ATOM 528 CA PRO A 31 5.238 20.960 -0.437 1.00 63.10 C ATOM 529 C PRO A 31 5.760 21.167 0.981 1.00 73.40 C ATOM 530 O PRO A 31 4.984 21.378 1.913 1.00 75.41 O ATOM 531 CB PRO A 31 5.949 21.903 -1.411 1.00 24.30 C ATOM 532 CG PRO A 31 5.048 23.084 -1.521 1.00 70.32 C ATOM 533 CD PRO A 31 3.649 22.551 -1.380 1.00 12.30 C ATOM 0 HA PRO A 31 5.402 19.903 -0.648 1.00 63.10 H new ATOM 0 HB2 PRO A 31 6.933 22.189 -1.038 1.00 24.30 H new ATOM 0 HB3 PRO A 31 6.101 21.429 -2.381 1.00 24.30 H new ATOM 0 HG2 PRO A 31 5.267 23.816 -0.744 1.00 70.32 H new ATOM 0 HG3 PRO A 31 5.179 23.587 -2.479 1.00 70.32 H new ATOM 0 HD2 PRO A 31 2.994 23.268 -0.886 1.00 12.30 H new ATOM 0 HD3 PRO A 31 3.204 22.328 -2.350 1.00 12.30 H new ATOM 541 N TRP A 32 7.077 21.105 1.136 1.00 1.25 N ATOM 542 CA TRP A 32 7.702 21.286 2.442 1.00 13.50 C ATOM 543 C TRP A 32 7.855 22.767 2.772 1.00 55.25 C ATOM 544 O TRP A 32 8.422 23.127 3.802 1.00 21.24 O ATOM 545 CB TRP A 32 9.068 20.600 2.476 1.00 1.02 C ATOM 546 CG TRP A 32 10.166 21.432 1.886 1.00 51.23 C ATOM 547 CD1 TRP A 32 11.047 22.227 2.563 1.00 74.24 C ATOM 548 CD2 TRP A 32 10.498 21.553 0.498 1.00 12.23 C ATOM 549 NE1 TRP A 32 11.906 22.834 1.679 1.00 1.54 N ATOM 550 CE2 TRP A 32 11.591 22.437 0.407 1.00 70.00 C ATOM 551 CE3 TRP A 32 9.980 21.000 -0.675 1.00 73.55 C ATOM 552 CZ2 TRP A 32 12.172 22.779 -0.811 1.00 73.34 C ATOM 553 CZ3 TRP A 32 10.557 21.340 -1.884 1.00 30.01 C ATOM 554 CH2 TRP A 32 11.644 22.222 -1.945 1.00 21.04 C ATOM 0 H TRP A 32 7.733 20.931 0.375 1.00 1.25 H new ATOM 0 HA TRP A 32 7.056 20.831 3.192 1.00 13.50 H new ATOM 0 HB2 TRP A 32 9.320 20.359 3.509 1.00 1.02 H new ATOM 0 HB3 TRP A 32 9.006 19.656 1.934 1.00 1.02 H new ATOM 0 HD1 TRP A 32 11.065 22.359 3.635 1.00 74.24 H new ATOM 0 HE1 TRP A 32 12.657 23.477 1.930 1.00 1.54 H new ATOM 0 HE3 TRP A 32 9.143 20.318 -0.638 1.00 73.55 H new ATOM 0 HZ2 TRP A 32 13.009 23.459 -0.860 1.00 73.34 H new ATOM 0 HZ3 TRP A 32 10.163 20.919 -2.797 1.00 30.01 H new ATOM 0 HH2 TRP A 32 12.074 22.467 -2.905 1.00 21.04 H new ATOM 565 N GLU A 33 7.344 23.621 1.890 1.00 44.24 N ATOM 566 CA GLU A 33 7.426 25.063 2.089 1.00 51.54 C ATOM 567 C GLU A 33 6.252 25.564 2.926 1.00 44.43 C ATOM 568 O GLU A 33 5.611 26.558 2.582 1.00 33.41 O ATOM 569 CB GLU A 33 7.450 25.786 0.740 1.00 12.21 C ATOM 570 CG GLU A 33 8.418 25.176 -0.260 1.00 55.41 C ATOM 571 CD GLU A 33 8.305 25.802 -1.637 1.00 11.22 C ATOM 572 OE1 GLU A 33 7.681 26.878 -1.749 1.00 41.43 O ATOM 573 OE2 GLU A 33 8.840 25.216 -2.601 1.00 52.40 O ATOM 0 H GLU A 33 6.870 23.339 1.032 1.00 44.24 H new ATOM 0 HA GLU A 33 8.350 25.278 2.625 1.00 51.54 H new ATOM 0 HB2 GLU A 33 6.447 25.776 0.314 1.00 12.21 H new ATOM 0 HB3 GLU A 33 7.718 26.830 0.902 1.00 12.21 H new ATOM 0 HG2 GLU A 33 9.437 25.296 0.107 1.00 55.41 H new ATOM 0 HG3 GLU A 33 8.230 24.105 -0.335 1.00 55.41 H new ATOM 580 N ILE A 34 5.978 24.870 4.025 1.00 61.44 N ATOM 581 CA ILE A 34 4.883 25.244 4.911 1.00 70.33 C ATOM 582 C ILE A 34 5.382 26.100 6.070 1.00 73.11 C ATOM 583 O ILE A 34 6.382 25.790 6.718 1.00 52.24 O ATOM 584 CB ILE A 34 4.166 24.003 5.475 1.00 25.41 C ATOM 585 CG1 ILE A 34 3.645 23.126 4.335 1.00 31.51 C ATOM 586 CG2 ILE A 34 3.027 24.420 6.393 1.00 4.40 C ATOM 587 CD1 ILE A 34 3.619 21.651 4.671 1.00 75.22 C ATOM 0 H ILE A 34 6.499 24.046 4.323 1.00 61.44 H new ATOM 0 HA ILE A 34 4.177 25.821 4.314 1.00 70.33 H new ATOM 0 HB ILE A 34 4.881 23.422 6.057 1.00 25.41 H new ATOM 0 HG12 ILE A 34 2.638 23.448 4.071 1.00 31.51 H new ATOM 0 HG13 ILE A 34 4.270 23.279 3.455 1.00 31.51 H new ATOM 0 HG21 ILE A 34 2.530 23.532 6.783 1.00 4.40 H new ATOM 0 HG22 ILE A 34 3.424 25.007 7.221 1.00 4.40 H new ATOM 0 HG23 ILE A 34 2.310 25.020 5.833 1.00 4.40 H new ATOM 0 HD11 ILE A 34 3.239 21.090 3.817 1.00 75.22 H new ATOM 0 HD12 ILE A 34 4.628 21.314 4.906 1.00 75.22 H new ATOM 0 HD13 ILE A 34 2.971 21.485 5.532 1.00 75.22 H new ATOM 599 N PRO A 35 4.668 27.203 6.340 1.00 21.04 N ATOM 600 CA PRO A 35 5.018 28.126 7.424 1.00 32.13 C ATOM 601 C PRO A 35 4.783 27.517 8.802 1.00 13.15 C ATOM 602 O PRO A 35 4.498 26.326 8.925 1.00 63.42 O ATOM 603 CB PRO A 35 4.078 29.313 7.197 1.00 63.34 C ATOM 604 CG PRO A 35 2.913 28.739 6.467 1.00 30.22 C ATOM 605 CD PRO A 35 3.465 27.634 5.609 1.00 33.13 C ATOM 0 HA PRO A 35 6.075 28.392 7.407 1.00 32.13 H new ATOM 0 HB2 PRO A 35 3.771 29.761 8.142 1.00 63.34 H new ATOM 0 HB3 PRO A 35 4.563 30.097 6.615 1.00 63.34 H new ATOM 0 HG2 PRO A 35 2.166 28.357 7.163 1.00 30.22 H new ATOM 0 HG3 PRO A 35 2.422 29.498 5.858 1.00 30.22 H new ATOM 0 HD2 PRO A 35 2.751 26.819 5.495 1.00 33.13 H new ATOM 0 HD3 PRO A 35 3.709 27.987 4.607 1.00 33.13 H new ATOM 613 N ARG A 36 4.903 28.342 9.837 1.00 10.52 N ATOM 614 CA ARG A 36 4.704 27.884 11.207 1.00 41.51 C ATOM 615 C ARG A 36 3.329 28.296 11.723 1.00 14.05 C ATOM 616 O ARG A 36 2.697 29.203 11.181 1.00 54.23 O ATOM 617 CB ARG A 36 5.794 28.450 12.120 1.00 53.23 C ATOM 618 CG ARG A 36 7.193 28.346 11.535 1.00 53.43 C ATOM 619 CD ARG A 36 7.564 26.903 11.232 1.00 42.33 C ATOM 620 NE ARG A 36 7.299 26.021 12.365 1.00 64.54 N ATOM 621 CZ ARG A 36 7.205 24.700 12.261 1.00 70.43 C ATOM 622 NH1 ARG A 36 7.353 24.112 11.082 1.00 65.24 N ATOM 623 NH2 ARG A 36 6.962 23.964 13.338 1.00 60.22 N ATOM 0 H ARG A 36 5.137 29.331 9.753 1.00 10.52 H new ATOM 0 HA ARG A 36 4.764 26.796 11.212 1.00 41.51 H new ATOM 0 HB2 ARG A 36 5.574 29.497 12.329 1.00 53.23 H new ATOM 0 HB3 ARG A 36 5.768 27.922 13.073 1.00 53.23 H new ATOM 0 HG2 ARG A 36 7.251 28.937 10.621 1.00 53.43 H new ATOM 0 HG3 ARG A 36 7.914 28.769 12.235 1.00 53.43 H new ATOM 0 HD2 ARG A 36 7.001 26.558 10.365 1.00 42.33 H new ATOM 0 HD3 ARG A 36 8.620 26.848 10.969 1.00 42.33 H new ATOM 0 HE ARG A 36 7.180 26.442 13.286 1.00 64.54 H new ATOM 0 HH11 ARG A 36 7.540 24.674 10.252 1.00 65.24 H new ATOM 0 HH12 ARG A 36 7.280 23.097 11.005 1.00 65.24 H new ATOM 0 HH21 ARG A 36 6.847 24.412 14.247 1.00 60.22 H new ATOM 0 HH22 ARG A 36 6.890 22.950 13.257 1.00 60.22 H new ATOM 637 N CYS A 37 2.871 27.623 12.774 1.00 43.44 N ATOM 638 CA CYS A 37 1.570 27.918 13.363 1.00 51.01 C ATOM 639 C CYS A 37 1.709 28.893 14.527 1.00 14.52 C ATOM 640 O CYS A 37 0.793 29.662 14.818 1.00 51.42 O ATOM 641 CB CYS A 37 0.899 26.629 13.839 1.00 72.11 C ATOM 642 SG CYS A 37 -0.908 26.677 13.793 1.00 11.14 S ATOM 0 H CYS A 37 3.382 26.870 13.235 1.00 43.44 H new ATOM 0 HA CYS A 37 0.948 28.381 12.597 1.00 51.01 H new ATOM 0 HB2 CYS A 37 1.246 25.802 13.220 1.00 72.11 H new ATOM 0 HB3 CYS A 37 1.220 26.420 14.859 1.00 72.11 H new ATOM 0 HG CYS A 37 -1.383 25.542 14.212 1.00 11.14 H new TER 648 CYS A 37