USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 HIS : no HD1:sc= 0.0974 K(o=0.097,f=-1.3) USER MOD Single : A 1 HIS N :NH3+ 146:sc= 0.438 (180deg=0.0925) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -2.54! C(o=-2.5!,f=-6.1!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.789 K(o=-0.79,f=-0.24) USER MOD Single : A 17 MET CE :methyl -177:sc= 0 (180deg=-0.00681) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= -0.0354 (180deg=-0.251) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.507 X(o=-0.51,f=-0.048) USER MOD Single : A 25 SER OG : rot 103:sc= 1.15 USER MOD Single : A 28 ASN : amide:sc= -0.0946 K(o=-0.095,f=-0.66!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -21.332 8.434 2.063 1.00 0.00 N ATOM 2 CA HIS A 1 -20.741 7.103 1.987 1.00 0.00 C ATOM 3 C HIS A 1 -20.390 6.745 0.546 1.00 0.00 C ATOM 4 O HIS A 1 -21.208 6.181 -0.180 1.00 0.00 O ATOM 5 CB HIS A 1 -21.701 6.062 2.564 1.00 0.00 C ATOM 6 CG HIS A 1 -22.114 6.346 3.976 1.00 0.00 C ATOM 7 ND1 HIS A 1 -23.005 7.342 4.314 1.00 0.00 N ATOM 8 CD2 HIS A 1 -21.752 5.755 5.139 1.00 0.00 C ATOM 9 CE1 HIS A 1 -23.173 7.353 5.624 1.00 0.00 C ATOM 10 NE2 HIS A 1 -22.424 6.400 6.148 1.00 0.00 N ATOM 0 H1 HIS A 1 -22.046 8.454 2.819 1.00 0.00 H new ATOM 0 H2 HIS A 1 -20.589 9.132 2.269 1.00 0.00 H new ATOM 0 H3 HIS A 1 -21.783 8.666 1.155 1.00 0.00 H new ATOM 0 HA HIS A 1 -19.823 7.106 2.575 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -22.591 6.013 1.937 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -21.228 5.081 2.523 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -21.064 4.931 5.252 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -23.814 8.027 6.173 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -22.356 6.179 7.141 1.00 0.00 H new ATOM 19 N SER A 2 -19.170 7.079 0.139 1.00 0.00 N ATOM 20 CA SER A 2 -18.713 6.797 -1.217 1.00 0.00 C ATOM 21 C SER A 2 -17.679 5.676 -1.219 1.00 0.00 C ATOM 22 O SER A 2 -16.671 5.747 -1.923 1.00 0.00 O ATOM 23 CB SER A 2 -18.117 8.057 -1.849 1.00 0.00 C ATOM 24 OG SER A 2 -19.064 9.110 -1.877 1.00 0.00 O ATOM 0 H SER A 2 -18.480 7.545 0.728 1.00 0.00 H new ATOM 0 HA SER A 2 -19.573 6.476 -1.805 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.238 8.369 -1.285 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.784 7.836 -2.863 1.00 0.00 H new ATOM 0 HG SER A 2 -18.658 9.904 -2.284 1.00 0.00 H new ATOM 30 N ASP A 3 -17.936 4.641 -0.427 1.00 0.00 N ATOM 31 CA ASP A 3 -17.029 3.502 -0.337 1.00 0.00 C ATOM 32 C ASP A 3 -15.649 3.943 0.142 1.00 0.00 C ATOM 33 O ASP A 3 -14.629 3.431 -0.317 1.00 0.00 O ATOM 34 CB ASP A 3 -16.913 2.807 -1.695 1.00 0.00 C ATOM 35 CG ASP A 3 -18.102 1.914 -1.991 1.00 0.00 C ATOM 36 OD1 ASP A 3 -19.248 2.389 -1.855 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.885 0.740 -2.358 1.00 0.00 O ATOM 0 H ASP A 3 -18.765 4.567 0.162 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.438 2.799 0.389 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.823 3.559 -2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.000 2.212 -1.719 1.00 0.00 H new ATOM 42 N ALA A 4 -15.627 4.897 1.067 1.00 0.00 N ATOM 43 CA ALA A 4 -14.373 5.407 1.608 1.00 0.00 C ATOM 44 C ALA A 4 -13.577 4.297 2.286 1.00 0.00 C ATOM 45 O ALA A 4 -12.352 4.239 2.172 1.00 0.00 O ATOM 46 CB ALA A 4 -14.643 6.539 2.588 1.00 0.00 C ATOM 0 H ALA A 4 -16.463 5.332 1.457 1.00 0.00 H new ATOM 0 HA ALA A 4 -13.778 5.792 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.698 6.910 2.984 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.164 7.347 2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.261 6.171 3.407 1.00 0.00 H new ATOM 52 N VAL A 5 -14.280 3.417 2.992 1.00 0.00 N ATOM 53 CA VAL A 5 -13.638 2.308 3.688 1.00 0.00 C ATOM 54 C VAL A 5 -12.983 1.346 2.703 1.00 0.00 C ATOM 55 O VAL A 5 -11.893 0.831 2.954 1.00 0.00 O ATOM 56 CB VAL A 5 -14.646 1.530 4.555 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.721 0.897 3.685 1.00 0.00 C ATOM 58 CG2 VAL A 5 -13.932 0.476 5.386 1.00 0.00 C ATOM 0 H VAL A 5 -15.294 3.451 3.097 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.873 2.740 4.333 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.129 2.230 5.236 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.424 0.352 4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.252 1.676 3.138 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.258 0.209 2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.660 -0.064 5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.420 -0.223 4.725 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.203 0.958 6.038 1.00 0.00 H new ATOM 68 N PHE A 6 -13.654 1.108 1.582 1.00 0.00 N ATOM 69 CA PHE A 6 -13.138 0.208 0.558 1.00 0.00 C ATOM 70 C PHE A 6 -11.804 0.711 0.013 1.00 0.00 C ATOM 71 O PHE A 6 -10.807 -0.012 0.012 1.00 0.00 O ATOM 72 CB PHE A 6 -14.147 0.066 -0.583 1.00 0.00 C ATOM 73 CG PHE A 6 -15.288 -0.857 -0.264 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.229 -0.512 0.692 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.418 -2.071 -0.920 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.280 -1.359 0.988 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.468 -2.922 -0.628 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.399 -2.566 0.328 1.00 0.00 C ATOM 0 H PHE A 6 -14.557 1.526 1.359 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.978 -0.768 1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.545 1.050 -0.830 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.631 -0.301 -1.470 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.140 0.430 1.212 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.692 -2.355 -1.667 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.008 -1.077 1.735 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.560 -3.865 -1.147 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.219 -3.230 0.559 1.00 0.00 H new ATOM 88 N THR A 7 -11.794 1.957 -0.451 1.00 0.00 N ATOM 89 CA THR A 7 -10.585 2.558 -1.000 1.00 0.00 C ATOM 90 C THR A 7 -9.532 2.762 0.083 1.00 0.00 C ATOM 91 O THR A 7 -8.339 2.567 -0.153 1.00 0.00 O ATOM 92 CB THR A 7 -10.885 3.912 -1.671 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.696 4.433 -2.275 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.424 4.910 -0.657 1.00 0.00 C ATOM 0 H THR A 7 -12.610 2.569 -0.457 1.00 0.00 H new ATOM 0 HA THR A 7 -10.201 1.867 -1.750 1.00 0.00 H new ATOM 0 HB THR A 7 -11.642 3.753 -2.439 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.895 5.293 -2.701 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.629 5.859 -1.153 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.345 4.523 -0.220 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.686 5.064 0.130 1.00 0.00 H new ATOM 102 N ASP A 8 -9.979 3.156 1.270 1.00 0.00 N ATOM 103 CA ASP A 8 -9.075 3.386 2.391 1.00 0.00 C ATOM 104 C ASP A 8 -8.263 2.132 2.699 1.00 0.00 C ATOM 105 O ASP A 8 -7.093 2.214 3.072 1.00 0.00 O ATOM 106 CB ASP A 8 -9.862 3.816 3.630 1.00 0.00 C ATOM 107 CG ASP A 8 -9.163 3.436 4.920 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.039 2.224 5.193 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.742 4.352 5.658 1.00 0.00 O ATOM 0 H ASP A 8 -10.963 3.323 1.481 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.387 4.184 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.011 4.895 3.605 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.850 3.357 3.607 1.00 0.00 H new ATOM 114 N ASN A 9 -8.892 0.972 2.542 1.00 0.00 N ATOM 115 CA ASN A 9 -8.228 -0.300 2.805 1.00 0.00 C ATOM 116 C ASN A 9 -7.188 -0.603 1.731 1.00 0.00 C ATOM 117 O ASN A 9 -6.089 -1.070 2.030 1.00 0.00 O ATOM 118 CB ASN A 9 -9.255 -1.432 2.871 1.00 0.00 C ATOM 119 CG ASN A 9 -8.605 -2.795 3.005 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.550 -3.052 2.425 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.235 -3.678 3.772 1.00 0.00 N ATOM 0 H ASN A 9 -9.861 0.886 2.234 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.720 -0.224 3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.921 -1.265 3.717 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.871 -1.413 1.972 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.846 -4.612 3.899 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.108 -3.422 4.234 1.00 0.00 H new ATOM 128 N TYR A 10 -7.544 -0.335 0.479 1.00 0.00 N ATOM 129 CA TYR A 10 -6.643 -0.581 -0.641 1.00 0.00 C ATOM 130 C TYR A 10 -5.448 0.367 -0.597 1.00 0.00 C ATOM 131 O TYR A 10 -4.301 -0.052 -0.765 1.00 0.00 O ATOM 132 CB TYR A 10 -7.388 -0.419 -1.967 1.00 0.00 C ATOM 133 CG TYR A 10 -8.656 -1.238 -2.053 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.695 -2.545 -1.583 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.814 -0.706 -2.605 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.851 -3.298 -1.660 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.975 -1.450 -2.685 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.988 -2.746 -2.212 1.00 0.00 C ATOM 139 OH TYR A 10 -12.142 -3.491 -2.291 1.00 0.00 O ATOM 0 H TYR A 10 -8.450 0.052 0.215 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.275 -1.604 -0.561 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.635 0.633 -2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.725 -0.704 -2.784 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.806 -2.980 -1.150 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.807 0.307 -2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.864 -4.313 -1.290 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.867 -1.020 -3.115 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.850 -2.954 -2.705 1.00 0.00 H new ATOM 149 N THR A 11 -5.724 1.647 -0.369 1.00 0.00 N ATOM 150 CA THR A 11 -4.674 2.655 -0.303 1.00 0.00 C ATOM 151 C THR A 11 -3.751 2.411 0.885 1.00 0.00 C ATOM 152 O THR A 11 -2.532 2.551 0.776 1.00 0.00 O ATOM 153 CB THR A 11 -5.263 4.074 -0.197 1.00 0.00 C ATOM 154 OG1 THR A 11 -4.209 5.035 -0.070 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.201 4.183 0.995 1.00 0.00 C ATOM 0 H THR A 11 -6.667 2.010 -0.227 1.00 0.00 H new ATOM 0 HA THR A 11 -4.101 2.575 -1.227 1.00 0.00 H new ATOM 0 HB THR A 11 -5.830 4.276 -1.106 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.593 5.934 -0.005 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.605 5.194 1.049 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.019 3.472 0.881 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.653 3.962 1.911 1.00 0.00 H new ATOM 163 N ARG A 12 -4.338 2.045 2.019 1.00 0.00 N ATOM 164 CA ARG A 12 -3.568 1.781 3.229 1.00 0.00 C ATOM 165 C ARG A 12 -2.719 0.523 3.069 1.00 0.00 C ATOM 166 O ARG A 12 -1.552 0.495 3.462 1.00 0.00 O ATOM 167 CB ARG A 12 -4.501 1.630 4.431 1.00 0.00 C ATOM 168 CG ARG A 12 -3.781 1.275 5.721 1.00 0.00 C ATOM 169 CD ARG A 12 -4.724 0.639 6.730 1.00 0.00 C ATOM 170 NE ARG A 12 -5.450 1.640 7.507 1.00 0.00 N ATOM 171 CZ ARG A 12 -6.353 1.339 8.434 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.638 0.072 8.699 1.00 0.00 N ATOM 173 NH2 ARG A 12 -6.971 2.307 9.099 1.00 0.00 N ATOM 0 H ARG A 12 -5.345 1.924 2.126 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.904 2.628 3.399 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.048 2.562 4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.239 0.858 4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.962 0.589 5.505 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.339 2.174 6.151 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.436 -0.001 6.208 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.155 -0.001 7.405 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.253 2.625 7.328 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.164 -0.674 8.191 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.332 -0.157 9.411 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.753 3.283 8.899 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.664 2.075 9.810 1.00 0.00 H new ATOM 187 N LEU A 13 -3.312 -0.515 2.491 1.00 0.00 N ATOM 188 CA LEU A 13 -2.611 -1.777 2.279 1.00 0.00 C ATOM 189 C LEU A 13 -1.477 -1.607 1.273 1.00 0.00 C ATOM 190 O LEU A 13 -0.394 -2.169 1.442 1.00 0.00 O ATOM 191 CB LEU A 13 -3.586 -2.849 1.789 1.00 0.00 C ATOM 192 CG LEU A 13 -2.983 -4.225 1.506 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.938 -5.061 2.776 1.00 0.00 C ATOM 194 CD2 LEU A 13 -3.775 -4.941 0.421 1.00 0.00 C ATOM 0 H LEU A 13 -4.277 -0.508 2.160 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.184 -2.091 3.231 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.372 -2.965 2.535 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.063 -2.489 0.877 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.962 -4.087 1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.506 -6.037 2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.327 -4.555 3.523 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.949 -5.191 3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.332 -5.919 0.232 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.807 -5.067 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.754 -4.350 -0.495 1.00 0.00 H new ATOM 206 N ARG A 14 -1.731 -0.827 0.228 1.00 0.00 N ATOM 207 CA ARG A 14 -0.732 -0.583 -0.805 1.00 0.00 C ATOM 208 C ARG A 14 0.509 0.080 -0.214 1.00 0.00 C ATOM 209 O ARG A 14 1.634 -0.204 -0.627 1.00 0.00 O ATOM 210 CB ARG A 14 -1.315 0.298 -1.911 1.00 0.00 C ATOM 211 CG ARG A 14 -0.714 0.032 -3.282 1.00 0.00 C ATOM 212 CD ARG A 14 -0.850 1.242 -4.194 1.00 0.00 C ATOM 213 NE ARG A 14 -0.633 0.897 -5.596 1.00 0.00 N ATOM 214 CZ ARG A 14 0.570 0.735 -6.136 1.00 0.00 C ATOM 215 NH1 ARG A 14 1.658 0.885 -5.394 1.00 0.00 N ATOM 216 NH2 ARG A 14 0.685 0.421 -7.420 1.00 0.00 N ATOM 0 H ARG A 14 -2.621 -0.353 0.074 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.443 -1.544 -1.230 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.392 0.141 -1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.157 1.345 -1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.339 -0.228 -3.175 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.209 -0.826 -3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.844 1.675 -4.077 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.132 2.005 -3.893 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.450 0.774 -6.194 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.573 1.125 -4.406 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.581 0.760 -5.811 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.151 0.304 -7.993 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.609 0.297 -7.834 1.00 0.00 H new ATOM 230 N LYS A 15 0.297 0.964 0.755 1.00 0.00 N ATOM 231 CA LYS A 15 1.397 1.667 1.404 1.00 0.00 C ATOM 232 C LYS A 15 2.365 0.682 2.052 1.00 0.00 C ATOM 233 O LYS A 15 3.578 0.890 2.037 1.00 0.00 O ATOM 234 CB LYS A 15 0.858 2.637 2.458 1.00 0.00 C ATOM 235 CG LYS A 15 1.933 3.499 3.098 1.00 0.00 C ATOM 236 CD LYS A 15 2.368 4.625 2.175 1.00 0.00 C ATOM 237 CE LYS A 15 3.814 5.024 2.426 1.00 0.00 C ATOM 238 NZ LYS A 15 4.328 5.939 1.369 1.00 0.00 N ATOM 0 H LYS A 15 -0.627 1.211 1.108 1.00 0.00 H new ATOM 0 HA LYS A 15 1.935 2.230 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.112 3.284 1.996 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.349 2.068 3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.557 3.917 4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.794 2.880 3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.251 4.312 1.137 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.720 5.489 2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.893 5.511 3.398 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.436 4.130 2.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.316 6.188 1.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.276 5.465 0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.751 6.804 1.347 1.00 0.00 H new ATOM 252 N GLN A 16 1.821 -0.390 2.619 1.00 0.00 N ATOM 253 CA GLN A 16 2.637 -1.407 3.271 1.00 0.00 C ATOM 254 C GLN A 16 3.436 -2.204 2.245 1.00 0.00 C ATOM 255 O GLN A 16 4.637 -2.417 2.408 1.00 0.00 O ATOM 256 CB GLN A 16 1.756 -2.349 4.093 1.00 0.00 C ATOM 257 CG GLN A 16 1.339 -1.774 5.437 1.00 0.00 C ATOM 258 CD GLN A 16 2.511 -1.588 6.381 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.834 -2.476 7.170 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.154 -0.429 6.305 1.00 0.00 N ATOM 0 H GLN A 16 0.818 -0.577 2.640 1.00 0.00 H new ATOM 0 HA GLN A 16 3.337 -0.903 3.937 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.862 -2.591 3.518 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.292 -3.283 4.258 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.848 -0.814 5.280 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.606 -2.435 5.899 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.852 0.279 5.636 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.950 -0.247 6.916 1.00 0.00 H new ATOM 269 N MET A 17 2.760 -2.643 1.188 1.00 0.00 N ATOM 270 CA MET A 17 3.408 -3.416 0.135 1.00 0.00 C ATOM 271 C MET A 17 4.451 -2.576 -0.594 1.00 0.00 C ATOM 272 O MET A 17 5.531 -3.063 -0.928 1.00 0.00 O ATOM 273 CB MET A 17 2.367 -3.934 -0.861 1.00 0.00 C ATOM 274 CG MET A 17 1.330 -4.852 -0.234 1.00 0.00 C ATOM 275 SD MET A 17 0.626 -6.015 -1.418 1.00 0.00 S ATOM 276 CE MET A 17 -0.231 -4.896 -2.523 1.00 0.00 C ATOM 0 H MET A 17 1.765 -2.477 1.038 1.00 0.00 H new ATOM 0 HA MET A 17 3.911 -4.264 0.599 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.859 -3.085 -1.318 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.877 -4.469 -1.662 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.789 -5.406 0.585 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.530 -4.250 0.197 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.763 -5.470 -3.282 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.943 -4.298 -1.955 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.491 -4.238 -3.006 1.00 0.00 H new ATOM 286 N ALA A 18 4.122 -1.312 -0.837 1.00 0.00 N ATOM 287 CA ALA A 18 5.032 -0.404 -1.524 1.00 0.00 C ATOM 288 C ALA A 18 6.179 0.018 -0.613 1.00 0.00 C ATOM 289 O ALA A 18 7.263 0.364 -1.082 1.00 0.00 O ATOM 290 CB ALA A 18 4.278 0.819 -2.027 1.00 0.00 C ATOM 0 H ALA A 18 3.232 -0.893 -0.568 1.00 0.00 H new ATOM 0 HA ALA A 18 5.456 -0.933 -2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.970 1.488 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.498 0.506 -2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.826 1.340 -1.183 1.00 0.00 H new ATOM 296 N VAL A 19 5.933 -0.013 0.693 1.00 0.00 N ATOM 297 CA VAL A 19 6.946 0.366 1.671 1.00 0.00 C ATOM 298 C VAL A 19 8.096 -0.636 1.687 1.00 0.00 C ATOM 299 O VAL A 19 9.265 -0.258 1.622 1.00 0.00 O ATOM 300 CB VAL A 19 6.349 0.468 3.087 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.401 0.140 4.135 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.767 1.854 3.320 1.00 0.00 C ATOM 0 H VAL A 19 5.041 -0.297 1.098 1.00 0.00 H new ATOM 0 HA VAL A 19 7.324 1.344 1.373 1.00 0.00 H new ATOM 0 HB VAL A 19 5.543 -0.260 3.176 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.961 0.217 5.129 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.767 -0.875 3.978 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.231 0.842 4.050 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.349 1.909 4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.553 2.601 3.212 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.981 2.046 2.590 1.00 0.00 H new ATOM 312 N LYS A 20 7.755 -1.918 1.774 1.00 0.00 N ATOM 313 CA LYS A 20 8.757 -2.976 1.798 1.00 0.00 C ATOM 314 C LYS A 20 9.484 -3.067 0.460 1.00 0.00 C ATOM 315 O LYS A 20 10.697 -3.274 0.413 1.00 0.00 O ATOM 316 CB LYS A 20 8.102 -4.320 2.126 1.00 0.00 C ATOM 317 CG LYS A 20 6.947 -4.674 1.206 1.00 0.00 C ATOM 318 CD LYS A 20 5.966 -5.619 1.881 1.00 0.00 C ATOM 319 CE LYS A 20 5.167 -4.912 2.965 1.00 0.00 C ATOM 320 NZ LYS A 20 4.851 -5.819 4.102 1.00 0.00 N ATOM 0 H LYS A 20 6.792 -2.249 1.829 1.00 0.00 H new ATOM 0 HA LYS A 20 9.485 -2.735 2.572 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.855 -5.106 2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.743 -4.298 3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.428 -3.764 0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.333 -5.137 0.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.285 -6.031 1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.508 -6.458 2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.731 -4.054 3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.240 -4.526 2.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.306 -5.300 4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.291 -6.625 3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.735 -6.167 4.524 1.00 0.00 H new ATOM 334 N LYS A 21 8.736 -2.909 -0.627 1.00 0.00 N ATOM 335 CA LYS A 21 9.308 -2.970 -1.966 1.00 0.00 C ATOM 336 C LYS A 21 10.282 -1.819 -2.194 1.00 0.00 C ATOM 337 O LYS A 21 11.349 -2.003 -2.781 1.00 0.00 O ATOM 338 CB LYS A 21 8.199 -2.929 -3.020 1.00 0.00 C ATOM 339 CG LYS A 21 8.699 -3.143 -4.438 1.00 0.00 C ATOM 340 CD LYS A 21 8.724 -4.617 -4.805 1.00 0.00 C ATOM 341 CE LYS A 21 9.080 -4.821 -6.269 1.00 0.00 C ATOM 342 NZ LYS A 21 8.038 -4.265 -7.176 1.00 0.00 N ATOM 0 H LYS A 21 7.731 -2.738 -0.606 1.00 0.00 H new ATOM 0 HA LYS A 21 9.854 -3.909 -2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.458 -3.694 -2.786 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.692 -1.966 -2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.058 -2.604 -5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.701 -2.725 -4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.448 -5.137 -4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.749 -5.060 -4.601 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.037 -4.344 -6.480 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.204 -5.886 -6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.179 -4.638 -8.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.096 -4.541 -6.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.110 -3.228 -7.193 1.00 0.00 H new ATOM 356 N TYR A 22 9.910 -0.633 -1.726 1.00 0.00 N ATOM 357 CA TYR A 22 10.751 0.548 -1.880 1.00 0.00 C ATOM 358 C TYR A 22 12.017 0.429 -1.037 1.00 0.00 C ATOM 359 O TYR A 22 13.130 0.571 -1.545 1.00 0.00 O ATOM 360 CB TYR A 22 9.977 1.807 -1.483 1.00 0.00 C ATOM 361 CG TYR A 22 9.080 2.337 -2.579 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.265 1.483 -3.311 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.049 3.693 -2.883 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.445 1.963 -4.314 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.231 4.182 -3.883 1.00 0.00 C ATOM 366 CZ TYR A 22 7.431 3.313 -4.596 1.00 0.00 C ATOM 367 OH TYR A 22 6.616 3.796 -5.593 1.00 0.00 O ATOM 0 H TYR A 22 9.031 -0.464 -1.237 1.00 0.00 H new ATOM 0 HA TYR A 22 11.040 0.623 -2.928 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.372 1.589 -0.603 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.686 2.584 -1.197 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.272 0.425 -3.092 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.675 4.376 -2.328 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.818 1.285 -4.874 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.218 5.239 -4.105 1.00 0.00 H new ATOM 0 HH TYR A 22 6.725 4.767 -5.663 1.00 0.00 H new ATOM 377 N LEU A 23 11.838 0.168 0.253 1.00 0.00 N ATOM 378 CA LEU A 23 12.965 0.028 1.168 1.00 0.00 C ATOM 379 C LEU A 23 13.850 -1.148 0.768 1.00 0.00 C ATOM 380 O LEU A 23 15.075 -1.073 0.852 1.00 0.00 O ATOM 381 CB LEU A 23 12.464 -0.161 2.601 1.00 0.00 C ATOM 382 CG LEU A 23 11.622 -1.412 2.858 1.00 0.00 C ATOM 383 CD1 LEU A 23 12.517 -2.612 3.124 1.00 0.00 C ATOM 384 CD2 LEU A 23 10.671 -1.184 4.023 1.00 0.00 C ATOM 0 H LEU A 23 10.924 0.049 0.689 1.00 0.00 H new ATOM 0 HA LEU A 23 13.559 0.940 1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.327 -0.185 3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.874 0.713 2.877 1.00 0.00 H new ATOM 0 HG LEU A 23 11.029 -1.618 1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.901 -3.493 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.156 -2.788 2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.136 -2.417 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.080 -2.084 4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.244 -0.953 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.006 -0.351 3.793 1.00 0.00 H new ATOM 396 N ASN A 24 13.220 -2.233 0.329 1.00 0.00 N ATOM 397 CA ASN A 24 13.950 -3.425 -0.087 1.00 0.00 C ATOM 398 C ASN A 24 14.788 -3.144 -1.330 1.00 0.00 C ATOM 399 O ASN A 24 15.925 -3.603 -1.443 1.00 0.00 O ATOM 400 CB ASN A 24 12.978 -4.574 -0.363 1.00 0.00 C ATOM 401 CG ASN A 24 13.678 -5.809 -0.896 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.027 -6.714 -0.139 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.888 -5.850 -2.207 1.00 0.00 N ATOM 0 H ASN A 24 12.206 -2.311 0.252 1.00 0.00 H new ATOM 0 HA ASN A 24 14.620 -3.711 0.724 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.449 -4.828 0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.227 -4.246 -1.082 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.356 -6.655 -2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.581 -5.077 -2.797 1.00 0.00 H new ATOM 410 N SER A 25 14.219 -2.385 -2.261 1.00 0.00 N ATOM 411 CA SER A 25 14.912 -2.044 -3.498 1.00 0.00 C ATOM 412 C SER A 25 16.071 -1.089 -3.227 1.00 0.00 C ATOM 413 O SER A 25 17.192 -1.310 -3.686 1.00 0.00 O ATOM 414 CB SER A 25 13.939 -1.413 -4.496 1.00 0.00 C ATOM 415 OG SER A 25 12.844 -2.274 -4.755 1.00 0.00 O ATOM 0 H SER A 25 13.280 -1.995 -2.182 1.00 0.00 H new ATOM 0 HA SER A 25 15.314 -2.963 -3.925 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.574 -0.464 -4.103 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.461 -1.193 -5.427 1.00 0.00 H new ATOM 0 HG SER A 25 12.055 -1.955 -4.269 1.00 0.00 H new ATOM 421 N ILE A 26 15.791 -0.028 -2.478 1.00 0.00 N ATOM 422 CA ILE A 26 16.809 0.961 -2.145 1.00 0.00 C ATOM 423 C ILE A 26 17.991 0.313 -1.430 1.00 0.00 C ATOM 424 O ILE A 26 19.148 0.614 -1.724 1.00 0.00 O ATOM 425 CB ILE A 26 16.237 2.080 -1.255 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.157 2.859 -2.009 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.348 3.012 -0.796 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.306 3.732 -1.114 1.00 0.00 C ATOM 0 H ILE A 26 14.868 0.169 -2.090 1.00 0.00 H new ATOM 0 HA ILE A 26 17.148 1.394 -3.086 1.00 0.00 H new ATOM 0 HB ILE A 26 15.783 1.627 -0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.632 3.483 -2.766 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.513 2.155 -2.535 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.928 3.798 -0.168 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.085 2.447 -0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.829 3.461 -1.665 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.562 4.254 -1.716 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.802 3.111 -0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.939 4.460 -0.608 1.00 0.00 H new ATOM 440 N LEU A 27 17.691 -0.579 -0.493 1.00 0.00 N ATOM 441 CA LEU A 27 18.729 -1.272 0.263 1.00 0.00 C ATOM 442 C LEU A 27 19.519 -2.217 -0.637 1.00 0.00 C ATOM 443 O LEU A 27 20.742 -2.301 -0.542 1.00 0.00 O ATOM 444 CB LEU A 27 18.107 -2.054 1.422 1.00 0.00 C ATOM 445 CG LEU A 27 17.861 -1.265 2.708 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.781 -1.933 3.545 1.00 0.00 C ATOM 447 CD2 LEU A 27 19.150 -1.131 3.506 1.00 0.00 C ATOM 0 H LEU A 27 16.738 -0.840 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 27 19.414 -0.524 0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.156 -2.468 1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.757 -2.897 1.655 1.00 0.00 H new ATOM 0 HG LEU A 27 17.518 -0.266 2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.619 -1.358 4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.853 -1.977 2.974 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.095 -2.944 3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.956 -0.567 4.418 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.522 -2.122 3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.896 -0.608 2.907 1.00 0.00 H new ATOM 459 N ASN A 28 18.810 -2.924 -1.511 1.00 0.00 N ATOM 460 CA ASN A 28 19.446 -3.862 -2.430 1.00 0.00 C ATOM 461 C ASN A 28 20.615 -3.204 -3.156 1.00 0.00 C ATOM 462 O ASN A 28 21.645 -3.834 -3.393 1.00 0.00 O ATOM 463 CB ASN A 28 18.427 -4.381 -3.447 1.00 0.00 C ATOM 464 CG ASN A 28 18.893 -5.649 -4.136 1.00 0.00 C ATOM 465 OD1 ASN A 28 20.076 -5.988 -4.102 1.00 0.00 O ATOM 466 ND2 ASN A 28 17.962 -6.356 -4.765 1.00 0.00 N ATOM 0 H ASN A 28 17.796 -2.866 -1.602 1.00 0.00 H new ATOM 0 HA ASN A 28 19.828 -4.700 -1.848 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.479 -4.572 -2.943 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.241 -3.611 -4.196 1.00 0.00 H new ATOM 0 HD21 ASN A 28 18.215 -7.219 -5.246 1.00 0.00 H new ATOM 0 HD22 ASN A 28 16.993 -6.036 -4.767 1.00 0.00 H new ATOM 473 N GLY A 29 20.449 -1.932 -3.505 1.00 0.00 N ATOM 474 CA GLY A 29 21.498 -1.209 -4.199 1.00 0.00 C ATOM 475 C GLY A 29 22.385 -0.423 -3.253 1.00 0.00 C ATOM 476 O GLY A 29 23.603 -0.598 -3.244 1.00 0.00 O ATOM 0 H GLY A 29 19.606 -1.389 -3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 29 22.109 -1.914 -4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 29 21.049 -0.527 -4.921 1.00 0.00 H new TER 480 GLY A 29