USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 : X 3 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.149) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ -176:sc= -0.278 (180deg=-0.365) USER MOD Single : X 9 LYS NZ :NH3+ 162:sc= -0.0163 (180deg=-0.352) USER MOD Single : X 11 LYS NZ :NH3+ -165:sc= -0.0629 (180deg=-0.631) USER MOD Single : X 12 ASN : amide:sc= -12.3! C(o=-12!,f=-16!) USER MOD Single : X 15 LYS NZ :NH3+ 168:sc= -1.54 (180deg=-1.74!) USER MOD Single : X 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ 164:sc= -0.0077 (180deg=-0.229) USER MOD Single : X 20 LYS NZ :NH3+ -164:sc=-0.00624 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 13 N GLY X 2 46.640 5.529 11.154 1.00 0.00 N ATOM 14 CA GLY X 2 47.982 5.829 10.694 1.00 0.00 C ATOM 15 C GLY X 2 48.445 4.860 9.624 1.00 0.00 C ATOM 16 O GLY X 2 49.116 5.250 8.667 1.00 0.00 O ATOM 0 HA2 GLY X 2 48.012 6.845 10.300 1.00 0.00 H new ATOM 0 HA3 GLY X 2 48.671 5.794 11.538 1.00 0.00 H new ATOM 20 N LYS X 3 48.087 3.590 9.786 1.00 0.00 N ATOM 21 CA LYS X 3 48.475 2.567 8.821 1.00 0.00 C ATOM 22 C LYS X 3 47.799 2.830 7.476 1.00 0.00 C ATOM 23 O LYS X 3 48.407 2.654 6.420 1.00 0.00 O ATOM 24 CB LYS X 3 48.079 1.174 9.343 1.00 0.00 C ATOM 25 CG LYS X 3 49.088 0.693 10.396 1.00 0.00 C ATOM 26 CD LYS X 3 49.215 1.733 11.516 1.00 0.00 C ATOM 27 CE LYS X 3 49.915 1.105 12.725 1.00 0.00 C ATOM 28 NZ LYS X 3 51.284 0.666 12.333 1.00 0.00 N ATOM 0 H LYS X 3 47.533 3.246 10.570 1.00 0.00 H new ATOM 0 HA LYS X 3 49.556 2.602 8.686 1.00 0.00 H new ATOM 0 HB2 LYS X 3 47.080 1.211 9.777 1.00 0.00 H new ATOM 0 HB3 LYS X 3 48.041 0.465 8.516 1.00 0.00 H new ATOM 0 HG2 LYS X 3 48.766 -0.262 10.811 1.00 0.00 H new ATOM 0 HG3 LYS X 3 50.060 0.527 9.931 1.00 0.00 H new ATOM 0 HD2 LYS X 3 49.781 2.595 11.163 1.00 0.00 H new ATOM 0 HD3 LYS X 3 48.228 2.096 11.803 1.00 0.00 H new ATOM 0 HE2 LYS X 3 49.972 1.826 13.541 1.00 0.00 H new ATOM 0 HE3 LYS X 3 49.340 0.255 13.091 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 51.841 0.462 13.187 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 51.219 -0.192 11.748 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 51.748 1.421 11.789 1.00 0.00 H new ATOM 42 N GLU X 4 46.535 3.250 7.526 1.00 0.00 N ATOM 43 CA GLU X 4 45.771 3.537 6.309 1.00 0.00 C ATOM 44 C GLU X 4 44.787 4.675 6.559 1.00 0.00 C ATOM 45 O GLU X 4 43.587 4.450 6.704 1.00 0.00 O ATOM 46 CB GLU X 4 45.003 2.289 5.868 1.00 0.00 C ATOM 47 CG GLU X 4 45.988 1.151 5.584 1.00 0.00 C ATOM 48 CD GLU X 4 45.255 0.001 4.893 1.00 0.00 C ATOM 49 OE1 GLU X 4 44.455 -0.646 5.549 1.00 0.00 O ATOM 50 OE2 GLU X 4 45.506 -0.215 3.719 1.00 0.00 O ATOM 0 H GLU X 4 46.018 3.399 8.393 1.00 0.00 H new ATOM 0 HA GLU X 4 46.467 3.832 5.524 1.00 0.00 H new ATOM 0 HB2 GLU X 4 44.300 1.989 6.645 1.00 0.00 H new ATOM 0 HB3 GLU X 4 44.417 2.507 4.975 1.00 0.00 H new ATOM 0 HG2 GLU X 4 46.801 1.509 4.953 1.00 0.00 H new ATOM 0 HG3 GLU X 4 46.436 0.803 6.515 1.00 0.00 H new ATOM 57 N LYS X 5 45.307 5.898 6.607 1.00 0.00 N ATOM 58 CA LYS X 5 44.466 7.066 6.840 1.00 0.00 C ATOM 59 C LYS X 5 45.231 8.346 6.519 1.00 0.00 C ATOM 60 O LYS X 5 44.728 9.220 5.813 1.00 0.00 O ATOM 61 CB LYS X 5 44.005 7.094 8.301 1.00 0.00 C ATOM 62 CG LYS X 5 42.914 8.154 8.479 1.00 0.00 C ATOM 63 CD LYS X 5 42.548 8.262 9.961 1.00 0.00 C ATOM 64 CE LYS X 5 41.356 9.207 10.125 1.00 0.00 C ATOM 65 NZ LYS X 5 41.119 9.463 11.574 1.00 0.00 N ATOM 0 H LYS X 5 46.299 6.105 6.489 1.00 0.00 H new ATOM 0 HA LYS X 5 43.596 7.003 6.187 1.00 0.00 H new ATOM 0 HB2 LYS X 5 43.624 6.115 8.591 1.00 0.00 H new ATOM 0 HB3 LYS X 5 44.849 7.314 8.954 1.00 0.00 H new ATOM 0 HG2 LYS X 5 43.264 9.118 8.108 1.00 0.00 H new ATOM 0 HG3 LYS X 5 42.034 7.888 7.894 1.00 0.00 H new ATOM 0 HD2 LYS X 5 42.302 7.277 10.358 1.00 0.00 H new ATOM 0 HD3 LYS X 5 43.400 8.632 10.531 1.00 0.00 H new ATOM 0 HE2 LYS X 5 41.549 10.146 9.606 1.00 0.00 H new ATOM 0 HE3 LYS X 5 40.466 8.769 9.672 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 40.309 10.105 11.685 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 40.917 8.564 12.057 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 41.966 9.898 11.993 1.00 0.00 H new ATOM 79 N ILE X 6 46.453 8.449 7.041 1.00 0.00 N ATOM 80 CA ILE X 6 47.290 9.627 6.807 1.00 0.00 C ATOM 81 C ILE X 6 48.772 9.252 6.919 1.00 0.00 C ATOM 82 O ILE X 6 49.364 9.343 7.992 1.00 0.00 O ATOM 83 CB ILE X 6 46.966 10.746 7.840 1.00 0.00 C ATOM 84 CG1 ILE X 6 46.709 10.104 9.215 1.00 0.00 C ATOM 85 CG2 ILE X 6 45.713 11.525 7.408 1.00 0.00 C ATOM 86 CD1 ILE X 6 46.530 11.188 10.290 1.00 0.00 C ATOM 0 H ILE X 6 46.885 7.734 7.627 1.00 0.00 H new ATOM 0 HA ILE X 6 47.081 9.997 5.803 1.00 0.00 H new ATOM 0 HB ILE X 6 47.811 11.433 7.896 1.00 0.00 H new ATOM 0 HG12 ILE X 6 45.818 9.478 9.170 1.00 0.00 H new ATOM 0 HG13 ILE X 6 47.542 9.454 9.481 1.00 0.00 H new ATOM 0 HG21 ILE X 6 45.499 12.304 8.140 1.00 0.00 H new ATOM 0 HG22 ILE X 6 45.886 11.981 6.433 1.00 0.00 H new ATOM 0 HG23 ILE X 6 44.865 10.843 7.345 1.00 0.00 H new ATOM 0 HD11 ILE X 6 46.349 10.716 11.256 1.00 0.00 H new ATOM 0 HD12 ILE X 6 47.432 11.797 10.347 1.00 0.00 H new ATOM 0 HD13 ILE X 6 45.681 11.821 10.031 1.00 0.00 H new ATOM 98 N ARG X 7 49.364 8.843 5.795 1.00 0.00 N ATOM 99 CA ARG X 7 50.778 8.461 5.761 1.00 0.00 C ATOM 100 C ARG X 7 51.063 8.048 4.343 1.00 0.00 C ATOM 101 O ARG X 7 52.198 8.036 3.880 1.00 0.00 O ATOM 102 CB ARG X 7 51.057 7.288 6.715 1.00 0.00 C ATOM 103 CG ARG X 7 52.499 6.800 6.531 1.00 0.00 C ATOM 104 CD ARG X 7 52.854 5.818 7.649 1.00 0.00 C ATOM 105 NE ARG X 7 52.794 6.517 8.964 1.00 0.00 N ATOM 106 CZ ARG X 7 53.223 5.917 10.041 1.00 0.00 C ATOM 107 NH1 ARG X 7 53.005 6.446 11.213 1.00 0.00 N ATOM 108 NH2 ARG X 7 53.871 4.787 9.945 1.00 0.00 N ATOM 0 H ARG X 7 48.887 8.768 4.897 1.00 0.00 H new ATOM 0 HA ARG X 7 51.411 9.289 6.080 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.898 7.601 7.747 1.00 0.00 H new ATOM 0 HB3 ARG X 7 50.360 6.474 6.518 1.00 0.00 H new ATOM 0 HG2 ARG X 7 52.609 6.317 5.560 1.00 0.00 H new ATOM 0 HG3 ARG X 7 53.185 7.647 6.545 1.00 0.00 H new ATOM 0 HD2 ARG X 7 52.162 4.976 7.641 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.852 5.411 7.487 1.00 0.00 H new ATOM 0 HE ARG X 7 52.418 7.463 9.022 1.00 0.00 H new ATOM 0 HH11 ARG X 7 52.499 7.329 11.288 1.00 0.00 H new ATOM 0 HH12 ARG X 7 53.340 5.977 12.055 1.00 0.00 H new ATOM 0 HH21 ARG X 7 54.042 4.373 9.028 1.00 0.00 H new ATOM 0 HH22 ARG X 7 54.206 4.318 10.787 1.00 0.00 H new ATOM 122 N LYS X 8 49.952 7.745 3.694 1.00 0.00 N ATOM 123 CA LYS X 8 49.857 7.342 2.315 1.00 0.00 C ATOM 124 C LYS X 8 48.850 6.228 2.190 1.00 0.00 C ATOM 125 O LYS X 8 49.173 5.111 1.791 1.00 0.00 O ATOM 126 CB LYS X 8 51.174 6.931 1.656 1.00 0.00 C ATOM 127 CG LYS X 8 51.812 5.694 2.344 1.00 0.00 C ATOM 128 CD LYS X 8 53.343 5.750 2.221 1.00 0.00 C ATOM 129 CE LYS X 8 53.943 4.420 2.679 1.00 0.00 C ATOM 130 NZ LYS X 8 53.562 4.164 4.097 1.00 0.00 N ATOM 0 H LYS X 8 49.040 7.778 4.150 1.00 0.00 H new ATOM 0 HA LYS X 8 49.540 8.233 1.772 1.00 0.00 H new ATOM 0 HB2 LYS X 8 50.998 6.709 0.603 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.873 7.766 1.693 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.525 5.665 3.395 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.436 4.779 1.885 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.628 5.953 1.189 1.00 0.00 H new ATOM 0 HD3 LYS X 8 53.737 6.566 2.827 1.00 0.00 H new ATOM 0 HE2 LYS X 8 53.586 3.610 2.043 1.00 0.00 H new ATOM 0 HE3 LYS X 8 55.028 4.446 2.582 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 54.025 3.294 4.429 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 53.864 4.965 4.688 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 52.530 4.054 4.165 1.00 0.00 H new ATOM 144 N LYS X 9 47.588 6.567 2.445 1.00 0.00 N ATOM 145 CA LYS X 9 46.515 5.604 2.259 1.00 0.00 C ATOM 146 C LYS X 9 46.467 5.291 0.766 1.00 0.00 C ATOM 147 O LYS X 9 45.608 4.562 0.277 1.00 0.00 O ATOM 148 CB LYS X 9 45.183 6.204 2.728 1.00 0.00 C ATOM 149 CG LYS X 9 44.045 5.177 2.570 1.00 0.00 C ATOM 150 CD LYS X 9 42.856 5.575 3.457 1.00 0.00 C ATOM 151 CE LYS X 9 41.621 4.762 3.058 1.00 0.00 C ATOM 152 NZ LYS X 9 41.934 3.308 3.139 1.00 0.00 N ATOM 0 H LYS X 9 47.291 7.485 2.775 1.00 0.00 H new ATOM 0 HA LYS X 9 46.687 4.698 2.840 1.00 0.00 H new ATOM 0 HB2 LYS X 9 45.262 6.511 3.771 1.00 0.00 H new ATOM 0 HB3 LYS X 9 44.956 7.099 2.149 1.00 0.00 H new ATOM 0 HG2 LYS X 9 43.731 5.126 1.527 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.399 4.183 2.845 1.00 0.00 H new ATOM 0 HD2 LYS X 9 43.097 5.399 4.505 1.00 0.00 H new ATOM 0 HD3 LYS X 9 42.652 6.641 3.352 1.00 0.00 H new ATOM 0 HE2 LYS X 9 40.786 5.002 3.717 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.313 5.022 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 41.048 2.764 3.171 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 42.485 3.024 2.304 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 42.488 3.119 3.999 1.00 0.00 H new ATOM 166 N LEU X 10 47.418 5.940 0.089 1.00 0.00 N ATOM 167 CA LEU X 10 47.643 5.922 -1.331 1.00 0.00 C ATOM 168 C LEU X 10 47.463 7.368 -1.738 1.00 0.00 C ATOM 169 O LEU X 10 46.811 7.641 -2.737 1.00 0.00 O ATOM 170 CB LEU X 10 46.665 5.005 -2.098 1.00 0.00 C ATOM 171 CG LEU X 10 47.096 4.872 -3.587 1.00 0.00 C ATOM 172 CD1 LEU X 10 48.088 3.710 -3.753 1.00 0.00 C ATOM 173 CD2 LEU X 10 45.865 4.599 -4.465 1.00 0.00 C ATOM 0 H LEU X 10 48.094 6.533 0.570 1.00 0.00 H new ATOM 0 HA LEU X 10 48.626 5.517 -1.571 1.00 0.00 H new ATOM 0 HB2 LEU X 10 46.639 4.020 -1.632 1.00 0.00 H new ATOM 0 HB3 LEU X 10 45.655 5.412 -2.041 1.00 0.00 H new ATOM 0 HG LEU X 10 47.572 5.804 -3.892 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.381 3.629 -4.800 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.971 3.896 -3.142 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.616 2.780 -3.435 1.00 0.00 H new ATOM 0 HD21 LEU X 10 46.174 4.507 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU X 10 45.388 3.673 -4.145 1.00 0.00 H new ATOM 0 HD23 LEU X 10 45.159 5.423 -4.368 1.00 0.00 H new ATOM 185 N LYS X 11 48.027 8.305 -0.903 1.00 0.00 N ATOM 186 CA LYS X 11 47.897 9.742 -1.147 1.00 0.00 C ATOM 187 C LYS X 11 47.925 10.463 0.104 1.00 0.00 C ATOM 188 O LYS X 11 48.740 11.346 0.149 1.00 0.00 O ATOM 189 CB LYS X 11 46.632 10.160 -1.932 1.00 0.00 C ATOM 190 CG LYS X 11 45.361 9.716 -1.184 1.00 0.00 C ATOM 191 CD LYS X 11 44.160 9.738 -2.136 1.00 0.00 C ATOM 192 CE LYS X 11 42.881 9.434 -1.356 1.00 0.00 C ATOM 193 NZ LYS X 11 43.040 8.145 -0.624 1.00 0.00 N ATOM 0 H LYS X 11 48.566 8.069 -0.070 1.00 0.00 H new ATOM 0 HA LYS X 11 48.749 9.997 -1.777 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.622 11.241 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.650 9.714 -2.926 1.00 0.00 H new ATOM 0 HG2 LYS X 11 45.498 8.713 -0.781 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.177 10.378 -0.337 1.00 0.00 H new ATOM 0 HD2 LYS X 11 44.082 10.713 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS X 11 44.298 9.003 -2.929 1.00 0.00 H new ATOM 0 HE2 LYS X 11 42.671 10.240 -0.653 1.00 0.00 H new ATOM 0 HE3 LYS X 11 42.032 9.375 -2.037 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 42.109 7.809 -0.306 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 43.466 7.437 -1.256 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 43.657 8.288 0.201 1.00 0.00 H new ATOM 207 N ASN X 12 47.103 10.159 1.122 1.00 0.00 N ATOM 208 CA ASN X 12 47.205 10.967 2.346 1.00 0.00 C ATOM 209 C ASN X 12 47.150 12.434 1.931 1.00 0.00 C ATOM 210 O ASN X 12 46.213 13.205 2.139 1.00 0.00 O ATOM 211 CB ASN X 12 48.615 10.711 2.959 1.00 0.00 C ATOM 212 CG ASN X 12 48.872 11.677 4.126 1.00 0.00 C ATOM 213 OD1 ASN X 12 49.051 11.254 5.246 1.00 0.00 O ATOM 214 ND2 ASN X 12 48.908 12.965 3.911 1.00 0.00 N ATOM 0 H ASN X 12 46.407 9.414 1.129 1.00 0.00 H new ATOM 0 HA ASN X 12 46.412 10.721 3.052 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.686 9.681 3.308 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.381 10.842 2.194 1.00 0.00 H new ATOM 0 HD21 ASN X 12 49.086 13.606 4.684 1.00 0.00 H new ATOM 0 HD22 ASN X 12 48.758 13.329 2.970 1.00 0.00 H new ATOM 221 N GLU X 13 48.265 12.674 1.334 1.00 0.00 N ATOM 222 CA GLU X 13 48.779 13.819 0.750 1.00 0.00 C ATOM 223 C GLU X 13 50.216 13.634 1.129 1.00 0.00 C ATOM 224 O GLU X 13 50.737 14.394 1.948 1.00 0.00 O ATOM 225 CB GLU X 13 48.162 15.117 1.314 1.00 0.00 C ATOM 226 CG GLU X 13 46.995 15.564 0.426 1.00 0.00 C ATOM 227 CD GLU X 13 46.293 16.761 1.069 1.00 0.00 C ATOM 228 OE1 GLU X 13 46.014 16.692 2.255 1.00 0.00 O ATOM 229 OE2 GLU X 13 46.048 17.727 0.365 1.00 0.00 O ATOM 0 H GLU X 13 48.941 11.915 1.242 1.00 0.00 H new ATOM 0 HA GLU X 13 48.586 13.932 -0.317 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.813 14.952 2.333 1.00 0.00 H new ATOM 0 HB3 GLU X 13 48.918 15.901 1.359 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.361 15.833 -0.565 1.00 0.00 H new ATOM 0 HG3 GLU X 13 46.290 14.743 0.294 1.00 0.00 H new ATOM 236 N ILE X 14 50.875 12.582 0.543 1.00 0.00 N ATOM 237 CA ILE X 14 52.308 12.352 0.911 1.00 0.00 C ATOM 238 C ILE X 14 52.739 11.197 0.101 1.00 0.00 C ATOM 239 O ILE X 14 53.412 10.264 0.538 1.00 0.00 O ATOM 240 CB ILE X 14 52.508 12.070 2.453 1.00 0.00 C ATOM 241 CG1 ILE X 14 53.947 12.453 2.861 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.238 10.583 2.837 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.124 12.277 4.373 1.00 0.00 C ATOM 0 H ILE X 14 50.475 11.930 -0.132 1.00 0.00 H new ATOM 0 HA ILE X 14 52.902 13.244 0.711 1.00 0.00 H new ATOM 0 HB ILE X 14 51.779 12.678 2.989 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.664 11.829 2.327 1.00 0.00 H new ATOM 0 HG13 ILE X 14 54.151 13.486 2.580 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.391 10.450 3.908 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.211 10.322 2.582 1.00 0.00 H new ATOM 0 HG23 ILE X 14 52.923 9.936 2.290 1.00 0.00 H new ATOM 0 HD11 ILE X 14 55.141 12.549 4.654 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.418 12.920 4.899 1.00 0.00 H new ATOM 0 HD13 ILE X 14 53.939 11.237 4.642 1.00 0.00 H new ATOM 255 N LYS X 15 52.130 11.208 -1.046 1.00 0.00 N ATOM 256 CA LYS X 15 52.167 10.112 -1.953 1.00 0.00 C ATOM 257 C LYS X 15 51.566 10.482 -3.236 1.00 0.00 C ATOM 258 O LYS X 15 51.691 9.805 -4.211 1.00 0.00 O ATOM 259 CB LYS X 15 51.195 9.294 -1.251 1.00 0.00 C ATOM 260 CG LYS X 15 50.679 8.088 -2.063 1.00 0.00 C ATOM 261 CD LYS X 15 51.871 7.257 -2.574 1.00 0.00 C ATOM 262 CE LYS X 15 51.386 5.882 -3.045 1.00 0.00 C ATOM 263 NZ LYS X 15 51.083 5.032 -1.859 1.00 0.00 N ATOM 0 H LYS X 15 51.582 12.000 -1.381 1.00 0.00 H new ATOM 0 HA LYS X 15 53.153 9.702 -2.171 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.643 8.930 -0.326 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.347 9.918 -0.970 1.00 0.00 H new ATOM 0 HG2 LYS X 15 50.032 7.469 -1.441 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.078 8.434 -2.904 1.00 0.00 H new ATOM 0 HD2 LYS X 15 52.364 7.779 -3.394 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.610 7.140 -1.781 1.00 0.00 H new ATOM 0 HE2 LYS X 15 50.496 5.991 -3.665 1.00 0.00 H new ATOM 0 HE3 LYS X 15 52.149 5.407 -3.662 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 50.567 4.182 -2.164 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 51.971 4.751 -1.397 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 50.499 5.569 -1.187 1.00 0.00 H new ATOM 277 N LYS X 16 50.871 11.527 -3.075 1.00 0.00 N ATOM 278 CA LYS X 16 50.060 12.255 -3.985 1.00 0.00 C ATOM 279 C LYS X 16 50.524 13.606 -3.682 1.00 0.00 C ATOM 280 O LYS X 16 50.780 14.424 -4.501 1.00 0.00 O ATOM 281 CB LYS X 16 48.826 12.110 -3.346 1.00 0.00 C ATOM 282 CG LYS X 16 47.728 13.167 -3.695 1.00 0.00 C ATOM 283 CD LYS X 16 46.784 12.598 -4.763 1.00 0.00 C ATOM 284 CE LYS X 16 45.731 13.645 -5.128 1.00 0.00 C ATOM 285 NZ LYS X 16 44.819 13.091 -6.168 1.00 0.00 N ATOM 0 H LYS X 16 50.848 11.971 -2.157 1.00 0.00 H new ATOM 0 HA LYS X 16 50.055 12.004 -5.046 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.434 11.121 -3.583 1.00 0.00 H new ATOM 0 HB3 LYS X 16 48.995 12.137 -2.269 1.00 0.00 H new ATOM 0 HG2 LYS X 16 47.164 13.429 -2.800 1.00 0.00 H new ATOM 0 HG3 LYS X 16 48.194 14.083 -4.058 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.351 12.314 -5.649 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.300 11.695 -4.391 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.161 13.927 -4.243 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.215 14.549 -5.498 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.103 13.803 -6.416 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 45.369 12.843 -7.015 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 44.348 12.240 -5.799 1.00 0.00 H new ATOM 299 N LYS X 17 50.823 13.708 -2.378 1.00 0.00 N ATOM 300 CA LYS X 17 51.551 14.901 -2.009 1.00 0.00 C ATOM 301 C LYS X 17 52.893 14.306 -2.081 1.00 0.00 C ATOM 302 O LYS X 17 53.906 14.915 -1.732 1.00 0.00 O ATOM 303 CB LYS X 17 51.270 15.584 -0.677 1.00 0.00 C ATOM 304 CG LYS X 17 51.690 17.062 -0.743 1.00 0.00 C ATOM 305 CD LYS X 17 51.604 17.683 0.653 1.00 0.00 C ATOM 306 CE LYS X 17 52.032 19.150 0.587 1.00 0.00 C ATOM 307 NZ LYS X 17 50.998 19.937 -0.141 1.00 0.00 N ATOM 0 H LYS X 17 50.595 13.046 -1.637 1.00 0.00 H new ATOM 0 HA LYS X 17 51.304 15.759 -2.635 1.00 0.00 H new ATOM 0 HB2 LYS X 17 50.209 15.510 -0.438 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.813 15.079 0.122 1.00 0.00 H new ATOM 0 HG2 LYS X 17 52.707 17.145 -1.127 1.00 0.00 H new ATOM 0 HG3 LYS X 17 51.044 17.604 -1.433 1.00 0.00 H new ATOM 0 HD2 LYS X 17 50.586 17.607 1.034 1.00 0.00 H new ATOM 0 HD3 LYS X 17 52.245 17.137 1.345 1.00 0.00 H new ATOM 0 HE2 LYS X 17 52.164 19.547 1.594 1.00 0.00 H new ATOM 0 HE3 LYS X 17 52.994 19.237 0.081 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 51.140 20.951 0.042 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 51.078 19.755 -1.162 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 50.052 19.655 0.187 1.00 0.00 H new ATOM 321 N TRP X 18 52.891 13.072 -2.700 1.00 0.00 N ATOM 322 CA TRP X 18 54.205 12.444 -2.960 1.00 0.00 C ATOM 323 C TRP X 18 54.085 11.475 -4.107 1.00 0.00 C ATOM 324 O TRP X 18 54.986 10.677 -4.355 1.00 0.00 O ATOM 325 CB TRP X 18 54.896 11.861 -1.691 1.00 0.00 C ATOM 326 CG TRP X 18 56.395 11.965 -1.744 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.220 11.155 -2.451 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.252 12.890 -1.016 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.529 11.538 -2.221 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.606 12.604 -1.347 1.00 0.00 C ATOM 331 CE3 TRP X 18 56.991 13.955 -0.117 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.670 13.345 -0.801 1.00 0.00 C ATOM 333 CZ3 TRP X 18 58.059 14.704 0.437 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.395 14.398 0.093 1.00 0.00 C ATOM 0 H TRP X 18 52.068 12.548 -2.997 1.00 0.00 H new ATOM 0 HA TRP X 18 54.899 13.228 -3.263 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.531 12.388 -0.810 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.613 10.815 -1.577 1.00 0.00 H new ATOM 0 HD1 TRP X 18 56.906 10.343 -3.090 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.339 11.087 -2.646 1.00 0.00 H new ATOM 0 HE3 TRP X 18 55.972 14.197 0.147 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.690 13.108 -1.065 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 57.851 15.511 1.124 1.00 0.00 H new ATOM 0 HH2 TRP X 18 60.206 14.972 0.516 1.00 0.00 H new ATOM 345 N ARG X 19 53.001 11.644 -4.917 1.00 0.00 N ATOM 346 CA ARG X 19 52.879 10.848 -6.149 1.00 0.00 C ATOM 347 C ARG X 19 53.469 11.694 -7.144 1.00 0.00 C ATOM 348 O ARG X 19 52.883 11.892 -8.198 1.00 0.00 O ATOM 349 CB ARG X 19 51.444 10.420 -6.651 1.00 0.00 C ATOM 350 CG ARG X 19 51.592 9.354 -7.753 1.00 0.00 C ATOM 351 CD ARG X 19 50.280 9.229 -8.537 1.00 0.00 C ATOM 352 NE ARG X 19 50.022 10.498 -9.274 1.00 0.00 N ATOM 353 CZ ARG X 19 48.968 10.609 -10.035 1.00 0.00 C ATOM 354 NH1 ARG X 19 48.207 9.570 -10.253 1.00 0.00 N ATOM 355 NH2 ARG X 19 48.672 11.759 -10.577 1.00 0.00 N ATOM 0 H ARG X 19 52.237 12.296 -4.742 1.00 0.00 H new ATOM 0 HA ARG X 19 53.344 9.882 -5.952 1.00 0.00 H new ATOM 0 HB2 ARG X 19 50.858 10.024 -5.821 1.00 0.00 H new ATOM 0 HB3 ARG X 19 50.906 11.287 -7.036 1.00 0.00 H new ATOM 0 HG2 ARG X 19 52.404 9.626 -8.427 1.00 0.00 H new ATOM 0 HG3 ARG X 19 51.854 8.393 -7.309 1.00 0.00 H new ATOM 0 HD2 ARG X 19 50.339 8.395 -9.236 1.00 0.00 H new ATOM 0 HD3 ARG X 19 49.455 9.017 -7.856 1.00 0.00 H new ATOM 0 HE ARG X 19 50.670 11.281 -9.184 1.00 0.00 H new ATOM 0 HH11 ARG X 19 48.437 8.672 -9.828 1.00 0.00 H new ATOM 0 HH12 ARG X 19 47.383 9.657 -10.848 1.00 0.00 H new ATOM 0 HH21 ARG X 19 49.265 12.571 -10.406 1.00 0.00 H new ATOM 0 HH22 ARG X 19 47.848 11.845 -11.172 1.00 0.00 H new ATOM 369 N LYS X 20 54.558 12.329 -6.675 1.00 0.00 N ATOM 370 CA LYS X 20 55.229 13.404 -7.365 1.00 0.00 C ATOM 371 C LYS X 20 54.875 14.516 -6.566 1.00 0.00 C ATOM 372 O LYS X 20 54.793 15.565 -7.040 1.00 0.00 O ATOM 373 CB LYS X 20 54.585 13.731 -8.629 1.00 0.00 C ATOM 374 CG LYS X 20 54.698 12.591 -9.700 1.00 0.00 C ATOM 375 CD LYS X 20 55.801 12.931 -10.713 1.00 0.00 C ATOM 376 CE LYS X 20 55.894 11.819 -11.760 1.00 0.00 C ATOM 377 NZ LYS X 20 56.446 10.587 -11.128 1.00 0.00 N ATOM 0 H LYS X 20 54.993 12.091 -5.784 1.00 0.00 H new ATOM 0 HA LYS X 20 56.280 13.163 -7.524 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.532 13.945 -8.447 1.00 0.00 H new ATOM 0 HB3 LYS X 20 55.030 14.641 -9.030 1.00 0.00 H new ATOM 0 HG2 LYS X 20 54.921 11.642 -9.212 1.00 0.00 H new ATOM 0 HG3 LYS X 20 53.745 12.468 -10.215 1.00 0.00 H new ATOM 0 HD2 LYS X 20 55.584 13.883 -11.197 1.00 0.00 H new ATOM 0 HD3 LYS X 20 56.757 13.044 -10.201 1.00 0.00 H new ATOM 0 HE2 LYS X 20 54.908 11.616 -12.179 1.00 0.00 H new ATOM 0 HE3 LYS X 20 56.532 12.134 -12.586 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 56.763 9.929 -11.869 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 57.252 10.839 -10.521 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 55.709 10.132 -10.552 1.00 0.00 H new ATOM 391 N ALA X 21 54.463 14.281 -5.428 1.00 0.00 N ATOM 392 CA ALA X 21 53.862 15.316 -4.747 1.00 0.00 C ATOM 393 C ALA X 21 52.696 15.519 -5.519 1.00 0.00 C ATOM 394 O ALA X 21 52.358 16.650 -5.871 1.00 0.00 O ATOM 395 CB ALA X 21 54.706 16.584 -4.474 1.00 0.00 C ATOM 0 H ALA X 21 54.524 13.389 -4.938 1.00 0.00 H new ATOM 0 HA ALA X 21 53.673 15.061 -3.704 1.00 0.00 H new ATOM 0 HB1 ALA X 21 54.103 17.312 -3.931 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.579 16.319 -3.878 1.00 0.00 H new ATOM 0 HB3 ALA X 21 55.031 17.016 -5.421 1.00 0.00 H new ATOM 401 N VAL X 22 52.211 14.282 -5.996 1.00 0.00 N ATOM 402 CA VAL X 22 51.240 14.308 -7.089 1.00 0.00 C ATOM 403 C VAL X 22 51.667 15.464 -7.961 1.00 0.00 C ATOM 404 O VAL X 22 50.929 15.956 -8.809 1.00 0.00 O ATOM 405 CB VAL X 22 49.689 14.391 -6.810 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.262 15.813 -6.394 1.00 0.00 C ATOM 407 CG2 VAL X 22 48.913 13.967 -8.080 1.00 0.00 C ATOM 0 H VAL X 22 52.475 13.360 -5.648 1.00 0.00 H new ATOM 0 HA VAL X 22 51.285 13.309 -7.522 1.00 0.00 H new ATOM 0 HB VAL X 22 49.457 13.716 -5.986 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.188 15.831 -6.210 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.790 16.100 -5.485 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.506 16.514 -7.192 1.00 0.00 H new ATOM 0 HG21 VAL X 22 47.842 14.024 -7.888 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.170 14.634 -8.903 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.180 12.944 -8.345 1.00 0.00 H new ATOM 417 N ILE X 23 52.927 15.922 -7.692 1.00 0.00 N ATOM 418 CA ILE X 23 53.420 17.109 -8.498 1.00 0.00 C ATOM 419 C ILE X 23 54.935 17.184 -8.558 1.00 0.00 C ATOM 420 O ILE X 23 55.516 17.485 -9.600 1.00 0.00 O ATOM 421 CB ILE X 23 52.902 18.488 -7.937 1.00 0.00 C ATOM 422 CG1 ILE X 23 51.357 18.541 -7.995 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.463 19.668 -8.777 1.00 0.00 C ATOM 424 CD1 ILE X 23 50.837 19.940 -7.617 1.00 0.00 C ATOM 0 H ILE X 23 53.572 15.542 -6.999 1.00 0.00 H new ATOM 0 HA ILE X 23 53.015 16.942 -9.496 1.00 0.00 H new ATOM 0 HB ILE X 23 53.243 18.577 -6.906 1.00 0.00 H new ATOM 0 HG12 ILE X 23 51.018 18.282 -8.998 1.00 0.00 H new ATOM 0 HG13 ILE X 23 50.939 17.798 -7.316 1.00 0.00 H new ATOM 0 HG21 ILE X 23 53.093 20.610 -8.373 1.00 0.00 H new ATOM 0 HG22 ILE X 23 54.552 19.658 -8.736 1.00 0.00 H new ATOM 0 HG23 ILE X 23 53.138 19.565 -9.812 1.00 0.00 H new ATOM 0 HD11 ILE X 23 49.748 19.949 -7.666 1.00 0.00 H new ATOM 0 HD12 ILE X 23 51.157 20.186 -6.604 1.00 0.00 H new ATOM 0 HD13 ILE X 23 51.238 20.677 -8.313 1.00 0.00 H new ATOM 436 N ALA X 24 55.568 16.956 -7.401 1.00 0.00 N ATOM 437 CA ALA X 24 57.002 17.048 -7.293 1.00 0.00 C ATOM 438 C ALA X 24 57.695 16.015 -6.520 1.00 0.00 C ATOM 439 O ALA X 24 58.901 16.025 -6.304 1.00 0.00 O ATOM 440 CB ALA X 24 57.216 18.301 -6.615 1.00 0.00 C ATOM 0 H ALA X 24 55.095 16.707 -6.532 1.00 0.00 H new ATOM 0 HA ALA X 24 57.409 16.939 -8.298 1.00 0.00 H new ATOM 0 HB1 ALA X 24 58.285 18.465 -6.483 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.795 19.112 -7.208 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.730 18.275 -5.640 1.00 0.00 H new ATOM 446 N TRP X 25 56.918 15.231 -6.112 1.00 0.00 N ATOM 447 CA TRP X 25 57.374 14.102 -5.248 1.00 0.00 C ATOM 448 C TRP X 25 57.850 14.663 -3.906 1.00 0.00 C ATOM 449 O TRP X 25 57.059 14.609 -2.982 1.00 0.00 O ATOM 450 CB TRP X 25 58.513 13.293 -5.973 1.00 0.00 C ATOM 451 CG TRP X 25 59.905 13.705 -5.556 1.00 0.00 C ATOM 452 CD1 TRP X 25 60.464 13.465 -4.346 1.00 0.00 C ATOM 453 CD2 TRP X 25 60.923 14.390 -6.344 1.00 0.00 C ATOM 454 NE1 TRP X 25 61.749 13.977 -4.331 1.00 0.00 N ATOM 455 CE2 TRP X 25 62.084 14.558 -5.536 1.00 0.00 C ATOM 456 CE3 TRP X 25 60.952 14.891 -7.670 1.00 0.00 C ATOM 457 CZ2 TRP X 25 63.236 15.196 -6.026 1.00 0.00 C ATOM 458 CZ3 TRP X 25 62.110 15.535 -8.169 1.00 0.00 C ATOM 459 CH2 TRP X 25 63.250 15.687 -7.348 1.00 0.00 C ATOM 460 OXT TRP X 25 58.778 15.454 -3.933 1.00 0.00 O ATOM 0 H TRP X 25 55.916 15.253 -6.303 1.00 0.00 H new ATOM 0 HA TRP X 25 56.549 13.413 -5.064 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.380 12.231 -5.767 1.00 0.00 H new ATOM 0 HB3 TRP X 25 58.411 13.424 -7.050 1.00 0.00 H new ATOM 0 HD1 TRP X 25 59.983 12.955 -3.524 1.00 0.00 H new ATOM 0 HE1 TRP X 25 62.373 13.930 -3.526 1.00 0.00 H new ATOM 0 HE3 TRP X 25 60.085 14.781 -8.304 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 64.105 15.310 -5.395 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 62.122 15.912 -9.181 1.00 0.00 H new ATOM 0 HH2 TRP X 25 64.131 16.179 -7.733 1.00 0.00 H new