USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 LYS N :NH3+ 163:sc= -0.0226 (180deg=-0.385) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.383 K(o=-0.38,f=-3!) USER MOD Single : A 9 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0101) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.67 F(o=-2.6,f=-0.67) USER MOD Single : A 15 LYS NZ :NH3+ 149:sc= -0.507 (180deg=-1.63!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 1.201 -0.582 -2.360 1.00 0.00 C ATOM 4 O LYS A 1 1.700 -1.271 -3.248 1.00 0.00 O ATOM 5 CB LYS A 1 3.409 -0.725 -1.068 1.00 0.00 C ATOM 6 CG LYS A 1 4.582 0.250 -1.185 1.00 0.00 C ATOM 7 CD LYS A 1 5.032 0.734 0.195 1.00 0.00 C ATOM 8 CE LYS A 1 4.135 1.868 0.697 1.00 0.00 C ATOM 9 NZ LYS A 1 4.942 3.071 1.003 1.00 0.00 N ATOM 0 H1 LYS A 1 1.981 0.116 0.799 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.643 0.785 -0.005 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.815 -0.901 0.098 1.00 0.00 H new ATOM 0 HA LYS A 1 2.326 1.019 -1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.435 -1.215 -0.095 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.505 -1.507 -1.821 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.415 -0.236 -1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.290 1.104 -1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.006 -0.095 0.902 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.065 1.078 0.145 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.386 2.108 -0.057 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.598 1.547 1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.318 3.831 1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.641 2.842 1.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.435 3.386 0.143 1.00 0.00 H new ATOM 23 N ASN A 2 -0.087 -0.283 -2.276 1.00 0.00 N ATOM 24 CA ASN A 2 -1.034 -0.768 -3.266 1.00 0.00 C ATOM 25 C ASN A 2 -1.058 -2.297 -3.236 1.00 0.00 C ATOM 26 O ASN A 2 -0.025 -2.935 -3.040 1.00 0.00 O ATOM 27 CB ASN A 2 -0.630 -0.329 -4.675 1.00 0.00 C ATOM 28 CG ASN A 2 -1.735 0.504 -5.328 1.00 0.00 C ATOM 29 OD1 ASN A 2 -2.830 0.646 -4.809 1.00 0.00 O ATOM 30 ND2 ASN A 2 -1.387 1.046 -6.492 1.00 0.00 N ATOM 0 H ASN A 2 -0.497 0.289 -1.538 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.014 -0.355 -3.026 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.290 0.254 -4.628 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.421 -1.206 -5.287 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.054 1.621 -7.007 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.453 0.887 -6.870 1.00 0.00 H new ATOM 37 N LEU A 3 -2.250 -2.842 -3.432 1.00 0.00 N ATOM 38 CA LEU A 3 -2.423 -4.285 -3.430 1.00 0.00 C ATOM 39 C LEU A 3 -1.932 -4.855 -4.762 1.00 0.00 C ATOM 40 O LEU A 3 -1.961 -6.067 -4.971 1.00 0.00 O ATOM 41 CB LEU A 3 -3.872 -4.650 -3.101 1.00 0.00 C ATOM 42 CG LEU A 3 -4.135 -5.130 -1.672 1.00 0.00 C ATOM 43 CD1 LEU A 3 -3.764 -6.606 -1.512 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.413 -4.244 -0.655 1.00 0.00 C ATOM 0 H LEU A 3 -3.105 -2.310 -3.593 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.818 -4.740 -2.646 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.498 -3.778 -3.291 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.195 -5.430 -3.790 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.203 -5.044 -1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.961 -6.922 -0.487 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.361 -7.208 -2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.706 -6.742 -1.737 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.616 -4.607 0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.340 -4.275 -0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.768 -3.218 -0.750 1.00 0.00 H new ATOM 56 N ARG A 4 -1.493 -3.955 -5.629 1.00 0.00 N ATOM 57 CA ARG A 4 -0.997 -4.353 -6.935 1.00 0.00 C ATOM 58 C ARG A 4 0.246 -5.233 -6.785 1.00 0.00 C ATOM 59 O ARG A 4 0.222 -6.412 -7.136 1.00 0.00 O ATOM 60 CB ARG A 4 -0.648 -3.131 -7.788 1.00 0.00 C ATOM 61 CG ARG A 4 -1.905 -2.335 -8.144 1.00 0.00 C ATOM 62 CD ARG A 4 -2.303 -2.562 -9.604 1.00 0.00 C ATOM 63 NE ARG A 4 -3.577 -1.867 -9.895 1.00 0.00 N ATOM 64 CZ ARG A 4 -4.162 -1.845 -11.100 1.00 0.00 C ATOM 65 NH1 ARG A 4 -3.591 -2.478 -12.134 1.00 0.00 N ATOM 66 NH2 ARG A 4 -5.318 -1.189 -11.272 1.00 0.00 N ATOM 0 H ARG A 4 -1.470 -2.951 -5.452 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.787 -4.915 -7.432 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.050 -2.492 -7.247 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.145 -3.451 -8.701 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.725 -2.631 -7.490 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.728 -1.273 -7.972 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.519 -2.193 -10.265 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.408 -3.629 -9.799 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.038 -1.374 -9.130 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.711 -2.977 -12.004 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.037 -2.461 -13.051 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.752 -0.706 -10.485 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.763 -1.172 -12.190 1.00 0.00 H new ATOM 80 N ARG A 5 1.302 -4.626 -6.264 1.00 0.00 N ATOM 81 CA ARG A 5 2.552 -5.340 -6.063 1.00 0.00 C ATOM 82 C ARG A 5 2.299 -6.656 -5.325 1.00 0.00 C ATOM 83 O ARG A 5 3.045 -7.619 -5.493 1.00 0.00 O ATOM 84 CB ARG A 5 3.545 -4.496 -5.261 1.00 0.00 C ATOM 85 CG ARG A 5 3.826 -3.166 -5.962 1.00 0.00 C ATOM 86 CD ARG A 5 4.912 -2.377 -5.227 1.00 0.00 C ATOM 87 NE ARG A 5 4.870 -0.956 -5.637 1.00 0.00 N ATOM 88 CZ ARG A 5 5.279 -0.507 -6.831 1.00 0.00 C ATOM 89 NH1 ARG A 5 5.761 -1.364 -7.741 1.00 0.00 N ATOM 90 NH2 ARG A 5 5.204 0.801 -7.117 1.00 0.00 N ATOM 0 H ARG A 5 1.318 -3.648 -5.975 1.00 0.00 H new ATOM 0 HA ARG A 5 2.978 -5.546 -7.045 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.146 -4.308 -4.264 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.476 -5.048 -5.133 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.139 -3.351 -6.990 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.911 -2.575 -6.009 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.766 -2.458 -4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.892 -2.799 -5.448 1.00 0.00 H new ATOM 0 HE ARG A 5 4.507 -0.276 -4.969 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.817 -2.359 -7.525 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.072 -1.021 -8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.836 1.454 -6.425 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.515 1.143 -8.026 1.00 0.00 H new ATOM 104 N ILE A 6 1.243 -6.655 -4.524 1.00 0.00 N ATOM 105 CA ILE A 6 0.883 -7.837 -3.760 1.00 0.00 C ATOM 106 C ILE A 6 0.511 -8.967 -4.722 1.00 0.00 C ATOM 107 O ILE A 6 1.022 -10.080 -4.606 1.00 0.00 O ATOM 108 CB ILE A 6 -0.215 -7.506 -2.747 1.00 0.00 C ATOM 109 CG1 ILE A 6 0.212 -6.356 -1.832 1.00 0.00 C ATOM 110 CG2 ILE A 6 -0.621 -8.749 -1.953 1.00 0.00 C ATOM 111 CD1 ILE A 6 -0.624 -6.335 -0.551 1.00 0.00 C ATOM 0 H ILE A 6 0.626 -5.855 -4.388 1.00 0.00 H new ATOM 0 HA ILE A 6 1.733 -8.184 -3.173 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.096 -7.172 -3.295 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.267 -6.460 -1.580 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.102 -5.408 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -1.403 -8.486 -1.240 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.995 -9.511 -2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.245 -9.136 -1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.300 -5.508 0.081 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.676 -6.207 -0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.492 -7.275 -0.015 1.00 0.00 H new ATOM 123 N ILE A 7 -0.377 -8.642 -5.651 1.00 0.00 N ATOM 124 CA ILE A 7 -0.823 -9.616 -6.633 1.00 0.00 C ATOM 125 C ILE A 7 0.386 -10.383 -7.171 1.00 0.00 C ATOM 126 O ILE A 7 0.266 -11.542 -7.563 1.00 0.00 O ATOM 127 CB ILE A 7 -1.654 -8.935 -7.723 1.00 0.00 C ATOM 128 CG1 ILE A 7 -2.875 -9.781 -8.090 1.00 0.00 C ATOM 129 CG2 ILE A 7 -0.794 -8.610 -8.945 1.00 0.00 C ATOM 130 CD1 ILE A 7 -2.496 -11.256 -8.239 1.00 0.00 C ATOM 0 H ILE A 7 -0.799 -7.718 -5.744 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.484 -10.348 -6.170 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.024 -7.989 -7.329 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.640 -9.674 -7.321 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.307 -9.417 -9.022 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.409 -8.127 -9.704 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.015 -7.940 -8.653 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.374 -9.531 -9.350 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.382 -11.835 -8.500 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.749 -11.362 -9.025 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.087 -11.623 -7.298 1.00 0.00 H new ATOM 142 N ARG A 8 1.524 -9.704 -7.172 1.00 0.00 N ATOM 143 CA ARG A 8 2.755 -10.307 -7.655 1.00 0.00 C ATOM 144 C ARG A 8 3.541 -10.914 -6.492 1.00 0.00 C ATOM 145 O ARG A 8 4.462 -11.701 -6.704 1.00 0.00 O ATOM 146 CB ARG A 8 3.629 -9.276 -8.371 1.00 0.00 C ATOM 147 CG ARG A 8 2.851 -7.985 -8.635 1.00 0.00 C ATOM 148 CD ARG A 8 3.621 -7.065 -9.585 1.00 0.00 C ATOM 149 NE ARG A 8 3.386 -7.475 -10.987 1.00 0.00 N ATOM 150 CZ ARG A 8 2.262 -7.214 -11.668 1.00 0.00 C ATOM 151 NH1 ARG A 8 1.264 -6.542 -11.080 1.00 0.00 N ATOM 152 NH2 ARG A 8 2.137 -7.625 -12.938 1.00 0.00 N ATOM 0 H ARG A 8 1.619 -8.742 -6.846 1.00 0.00 H new ATOM 0 HA ARG A 8 2.485 -11.091 -8.363 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.509 -9.057 -7.766 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.986 -9.689 -9.315 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.878 -8.224 -9.064 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.666 -7.469 -7.693 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.303 -6.032 -9.441 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.687 -7.105 -9.359 1.00 0.00 H new ATOM 0 HE ARG A 8 4.126 -7.989 -11.465 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.360 -6.229 -10.114 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.408 -6.343 -11.598 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.898 -8.136 -13.386 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.281 -7.426 -13.456 1.00 0.00 H new ATOM 166 N LYS A 9 3.150 -10.524 -5.288 1.00 0.00 N ATOM 167 CA LYS A 9 3.807 -11.019 -4.090 1.00 0.00 C ATOM 168 C LYS A 9 3.508 -12.511 -3.930 1.00 0.00 C ATOM 169 O LYS A 9 4.305 -13.248 -3.351 1.00 0.00 O ATOM 170 CB LYS A 9 3.410 -10.178 -2.875 1.00 0.00 C ATOM 171 CG LYS A 9 4.211 -8.875 -2.824 1.00 0.00 C ATOM 172 CD LYS A 9 3.696 -7.959 -1.712 1.00 0.00 C ATOM 173 CE LYS A 9 3.694 -6.497 -2.164 1.00 0.00 C ATOM 174 NZ LYS A 9 5.078 -6.016 -2.371 1.00 0.00 N ATOM 0 H LYS A 9 2.386 -9.870 -5.116 1.00 0.00 H new ATOM 0 HA LYS A 9 4.889 -10.918 -4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.344 -9.952 -2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.579 -10.749 -1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.265 -9.098 -2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.141 -8.363 -3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.687 -8.257 -1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.322 -8.069 -0.826 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.126 -6.397 -3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.196 -5.880 -1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.061 -5.008 -2.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.624 -6.140 -1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.524 -6.561 -3.136 1.00 0.00 H new ATOM 188 N ILE A 10 2.359 -12.911 -4.452 1.00 0.00 N ATOM 189 CA ILE A 10 1.945 -14.302 -4.375 1.00 0.00 C ATOM 190 C ILE A 10 2.975 -15.177 -5.092 1.00 0.00 C ATOM 191 O ILE A 10 3.573 -16.063 -4.484 1.00 0.00 O ATOM 192 CB ILE A 10 0.520 -14.468 -4.907 1.00 0.00 C ATOM 193 CG1 ILE A 10 0.324 -13.679 -6.203 1.00 0.00 C ATOM 194 CG2 ILE A 10 -0.511 -14.087 -3.842 1.00 0.00 C ATOM 195 CD1 ILE A 10 0.006 -14.615 -7.371 1.00 0.00 C ATOM 0 H ILE A 10 1.701 -12.296 -4.931 1.00 0.00 H new ATOM 0 HA ILE A 10 1.913 -14.632 -3.337 1.00 0.00 H new ATOM 0 HB ILE A 10 0.364 -15.520 -5.144 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.486 -12.961 -6.077 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.225 -13.107 -6.425 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.515 -14.214 -4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.387 -14.729 -2.970 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.366 -13.047 -3.551 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.129 -14.029 -8.280 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.829 -15.316 -7.510 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.909 -15.167 -7.156 1.00 0.00 H new ATOM 207 N ILE A 11 3.151 -14.897 -6.375 1.00 0.00 N ATOM 208 CA ILE A 11 4.099 -15.647 -7.181 1.00 0.00 C ATOM 209 C ILE A 11 5.503 -15.481 -6.597 1.00 0.00 C ATOM 210 O ILE A 11 6.428 -16.193 -6.984 1.00 0.00 O ATOM 211 CB ILE A 11 3.992 -15.239 -8.652 1.00 0.00 C ATOM 212 CG1 ILE A 11 4.807 -16.179 -9.543 1.00 0.00 C ATOM 213 CG2 ILE A 11 4.394 -13.775 -8.845 1.00 0.00 C ATOM 214 CD1 ILE A 11 3.889 -17.085 -10.367 1.00 0.00 C ATOM 0 H ILE A 11 2.653 -14.161 -6.876 1.00 0.00 H new ATOM 0 HA ILE A 11 3.866 -16.711 -7.151 1.00 0.00 H new ATOM 0 HB ILE A 11 2.949 -15.330 -8.957 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.442 -15.595 -10.210 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.468 -16.788 -8.927 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.309 -13.510 -9.899 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.736 -13.136 -8.256 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.424 -13.634 -8.517 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.493 -17.743 -10.992 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.273 -17.685 -9.697 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.246 -16.473 -11.000 1.00 0.00 H new ATOM 226 N HIS A 12 5.618 -14.536 -5.676 1.00 0.00 N ATOM 227 CA HIS A 12 6.894 -14.267 -5.035 1.00 0.00 C ATOM 228 C HIS A 12 6.987 -15.055 -3.727 1.00 0.00 C ATOM 229 O HIS A 12 7.880 -15.884 -3.560 1.00 0.00 O ATOM 230 CB HIS A 12 7.096 -12.763 -4.837 1.00 0.00 C ATOM 231 CG HIS A 12 8.426 -12.398 -4.222 1.00 0.00 C ATOM 232 ND1 HIS A 12 9.039 -12.848 -3.090 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 9.281 -11.466 -4.785 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 10.205 -12.226 -2.967 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 10.357 -11.369 -4.017 1.00 0.00 N flip ATOM 0 H HIS A 12 4.848 -13.947 -5.358 1.00 0.00 H new ATOM 0 HA HIS A 12 7.707 -14.602 -5.679 1.00 0.00 H new ATOM 0 HB2 HIS A 12 7.004 -12.264 -5.802 1.00 0.00 H new ATOM 0 HB3 HIS A 12 6.297 -12.380 -4.203 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.102 -10.912 -5.695 1.00 0.00 H new ATOM 0 HE1 HIS A 12 10.916 -12.374 -2.168 1.00 0.00 H new ATOM 0 HE2 HIS A 12 11.158 -10.760 -4.182 1.00 0.00 H new ATOM 244 N ILE A 13 6.052 -14.768 -2.833 1.00 0.00 N ATOM 245 CA ILE A 13 6.018 -15.440 -1.545 1.00 0.00 C ATOM 246 C ILE A 13 5.991 -16.954 -1.764 1.00 0.00 C ATOM 247 O ILE A 13 6.701 -17.696 -1.087 1.00 0.00 O ATOM 248 CB ILE A 13 4.853 -14.920 -0.700 1.00 0.00 C ATOM 249 CG1 ILE A 13 5.040 -13.441 -0.358 1.00 0.00 C ATOM 250 CG2 ILE A 13 4.657 -15.778 0.552 1.00 0.00 C ATOM 251 CD1 ILE A 13 6.518 -13.048 -0.415 1.00 0.00 C ATOM 0 H ILE A 13 5.313 -14.080 -2.975 1.00 0.00 H new ATOM 0 HA ILE A 13 6.920 -15.216 -0.975 1.00 0.00 H new ATOM 0 HB ILE A 13 3.941 -15.000 -1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.470 -12.828 -1.056 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.645 -13.242 0.638 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.823 -15.387 1.134 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.444 -16.806 0.259 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.564 -15.753 1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.623 -11.992 -0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.081 -13.646 0.301 1.00 0.00 H new ATOM 0 HD13 ILE A 13 6.903 -13.226 -1.419 1.00 0.00 H new ATOM 263 N ILE A 14 5.165 -17.367 -2.714 1.00 0.00 N ATOM 264 CA ILE A 14 5.036 -18.779 -3.031 1.00 0.00 C ATOM 265 C ILE A 14 6.385 -19.313 -3.518 1.00 0.00 C ATOM 266 O ILE A 14 6.807 -20.398 -3.119 1.00 0.00 O ATOM 267 CB ILE A 14 3.892 -19.004 -4.023 1.00 0.00 C ATOM 268 CG1 ILE A 14 2.562 -18.515 -3.445 1.00 0.00 C ATOM 269 CG2 ILE A 14 3.824 -20.469 -4.459 1.00 0.00 C ATOM 270 CD1 ILE A 14 1.530 -18.300 -4.554 1.00 0.00 C ATOM 0 H ILE A 14 4.579 -16.749 -3.274 1.00 0.00 H new ATOM 0 HA ILE A 14 4.770 -19.346 -2.139 1.00 0.00 H new ATOM 0 HB ILE A 14 4.092 -18.412 -4.916 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.184 -19.243 -2.727 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.718 -17.583 -2.902 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.003 -20.601 -5.163 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.762 -20.750 -4.938 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.659 -21.101 -3.586 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.594 -17.953 -4.117 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.901 -17.554 -5.257 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.359 -19.240 -5.079 1.00 0.00 H new ATOM 282 N LYS A 15 7.024 -18.527 -4.371 1.00 0.00 N ATOM 283 CA LYS A 15 8.316 -18.907 -4.916 1.00 0.00 C ATOM 284 C LYS A 15 9.392 -18.718 -3.845 1.00 0.00 C ATOM 285 O LYS A 15 10.173 -19.629 -3.577 1.00 0.00 O ATOM 286 CB LYS A 15 8.597 -18.144 -6.212 1.00 0.00 C ATOM 287 CG LYS A 15 8.522 -19.074 -7.424 1.00 0.00 C ATOM 288 CD LYS A 15 9.829 -19.046 -8.218 1.00 0.00 C ATOM 289 CE LYS A 15 9.965 -17.742 -9.006 1.00 0.00 C ATOM 290 NZ LYS A 15 10.651 -16.714 -8.192 1.00 0.00 N ATOM 0 H LYS A 15 6.671 -17.628 -4.699 1.00 0.00 H new ATOM 0 HA LYS A 15 8.319 -19.962 -5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.876 -17.335 -6.325 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.585 -17.686 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.315 -20.092 -7.094 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.695 -18.773 -8.067 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.674 -19.154 -7.538 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.861 -19.894 -8.903 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.525 -17.921 -9.924 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.979 -17.383 -9.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.192 -16.081 -8.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.945 -16.161 -7.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.299 -17.177 -7.522 1.00 0.00 H new ATOM 304 N LYS A 16 9.397 -17.528 -3.261 1.00 0.00 N ATOM 305 CA LYS A 16 10.364 -17.208 -2.225 1.00 0.00 C ATOM 306 C LYS A 16 10.105 -18.088 -1.001 1.00 0.00 C ATOM 307 O LYS A 16 11.029 -18.694 -0.461 1.00 0.00 O ATOM 308 CB LYS A 16 10.345 -15.709 -1.919 1.00 0.00 C ATOM 309 CG LYS A 16 11.749 -15.197 -1.594 1.00 0.00 C ATOM 310 CD LYS A 16 12.463 -16.136 -0.619 1.00 0.00 C ATOM 311 CE LYS A 16 13.358 -17.126 -1.368 1.00 0.00 C ATOM 312 NZ LYS A 16 14.766 -16.982 -0.935 1.00 0.00 N ATOM 0 H LYS A 16 8.747 -16.775 -3.486 1.00 0.00 H new ATOM 0 HA LYS A 16 11.375 -17.428 -2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.945 -15.165 -2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.680 -15.515 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.330 -15.110 -2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.685 -14.198 -1.162 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.064 -15.553 0.079 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.727 -16.681 -0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.017 -18.145 -1.184 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.282 -16.954 -2.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.360 -17.661 -1.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.093 -16.015 -1.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.836 -17.169 0.086 1.00 0.00 H new ATOM 326 N TYR A 17 8.843 -18.132 -0.600 1.00 0.00 N ATOM 327 CA TYR A 17 8.450 -18.928 0.551 1.00 0.00 C ATOM 328 C TYR A 17 7.844 -20.263 0.112 1.00 0.00 C ATOM 329 O TYR A 17 8.461 -21.314 0.278 1.00 0.00 O ATOM 330 CB TYR A 17 7.383 -18.113 1.284 1.00 0.00 C ATOM 331 CG TYR A 17 7.762 -17.740 2.718 1.00 0.00 C ATOM 332 CD1 TYR A 17 8.709 -16.763 2.950 1.00 0.00 C ATOM 333 CD2 TYR A 17 7.156 -18.380 3.780 1.00 0.00 C ATOM 334 CE1 TYR A 17 9.065 -16.412 4.301 1.00 0.00 C ATOM 335 CE2 TYR A 17 7.513 -18.029 5.131 1.00 0.00 C ATOM 336 CZ TYR A 17 8.450 -17.062 5.324 1.00 0.00 C ATOM 337 OH TYR A 17 8.786 -16.730 6.600 1.00 0.00 O ATOM 0 H TYR A 17 8.079 -17.629 -1.052 1.00 0.00 H new ATOM 0 HA TYR A 17 9.313 -19.146 1.180 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.188 -17.200 0.721 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.454 -18.682 1.301 1.00 0.00 H new ATOM 0 HD1 TYR A 17 9.183 -16.262 2.119 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.414 -19.144 3.598 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.804 -15.649 4.497 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.047 -18.522 5.971 1.00 0.00 H new ATOM 0 HH TYR A 17 8.266 -17.275 7.227 1.00 0.00 H new ATOM 347 N GLY A 18 6.642 -20.177 -0.440 1.00 0.00 N ATOM 348 CA GLY A 18 5.945 -21.365 -0.903 1.00 0.00 C ATOM 349 C GLY A 18 6.935 -22.430 -1.379 1.00 0.00 C ATOM 350 O GLY A 18 6.696 -23.625 -1.209 1.00 0.00 O ATOM 0 H GLY A 18 6.134 -19.303 -0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.331 -21.768 -0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.270 -21.101 -1.717 1.00 0.00 H new TER 354 GLY A 18