USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 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 NoAdj-H: X 24 ALA H : X 24 ALA N : X 20 LYS O :(H bumps) USER MOD Single : X 3 LYS NZ :NH3+ 164:sc=-0.00338 (180deg=-0.208) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 166:sc= -0.982 (180deg=-1.18) USER MOD Single : X 9 LYS NZ :NH3+ -158:sc= -0.0392 (180deg=-0.404) USER MOD Single : X 11 LYS NZ :NH3+ 162:sc=-0.00985 (180deg=-0.209) USER MOD Single : X 12 ASN : amide:sc= -0.895 K(o=-0.9,f=-2.2!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ 168:sc= -0.0191 (180deg=-0.354) USER MOD Single : X 20 LYS NZ :NH3+ -160:sc= -0.0151 (180deg=-0.203) USER MOD ----------------------------------------------------------------- ATOM 13 N GLY X 2 47.134 4.464 12.282 1.00 0.00 N ATOM 14 CA GLY X 2 47.592 5.178 11.105 1.00 0.00 C ATOM 15 C GLY X 2 48.263 4.255 10.106 1.00 0.00 C ATOM 16 O GLY X 2 49.161 4.667 9.373 1.00 0.00 O ATOM 0 HA2 GLY X 2 46.746 5.673 10.629 1.00 0.00 H new ATOM 0 HA3 GLY X 2 48.291 5.959 11.404 1.00 0.00 H new ATOM 20 N LYS X 3 47.825 3.000 10.079 1.00 0.00 N ATOM 21 CA LYS X 3 48.396 2.024 9.159 1.00 0.00 C ATOM 22 C LYS X 3 47.988 2.342 7.723 1.00 0.00 C ATOM 23 O LYS X 3 48.791 2.219 6.797 1.00 0.00 O ATOM 24 CB LYS X 3 47.919 0.615 9.529 1.00 0.00 C ATOM 25 CG LYS X 3 48.757 -0.431 8.785 1.00 0.00 C ATOM 26 CD LYS X 3 48.093 -1.805 8.909 1.00 0.00 C ATOM 27 CE LYS X 3 48.991 -2.872 8.276 1.00 0.00 C ATOM 28 NZ LYS X 3 50.165 -3.120 9.161 1.00 0.00 N ATOM 0 H LYS X 3 47.083 2.638 10.678 1.00 0.00 H new ATOM 0 HA LYS X 3 49.482 2.070 9.236 1.00 0.00 H new ATOM 0 HB2 LYS X 3 48.004 0.464 10.605 1.00 0.00 H new ATOM 0 HB3 LYS X 3 46.866 0.499 9.273 1.00 0.00 H new ATOM 0 HG2 LYS X 3 48.852 -0.155 7.735 1.00 0.00 H new ATOM 0 HG3 LYS X 3 49.765 -0.465 9.198 1.00 0.00 H new ATOM 0 HD2 LYS X 3 47.916 -2.041 9.958 1.00 0.00 H new ATOM 0 HD3 LYS X 3 47.121 -1.795 8.416 1.00 0.00 H new ATOM 0 HE2 LYS X 3 48.430 -3.795 8.130 1.00 0.00 H new ATOM 0 HE3 LYS X 3 49.326 -2.544 7.292 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 50.625 -4.012 8.886 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 50.843 -2.337 9.066 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 49.847 -3.184 10.149 1.00 0.00 H new ATOM 42 N GLU X 4 46.732 2.753 7.546 1.00 0.00 N ATOM 43 CA GLU X 4 46.212 3.089 6.218 1.00 0.00 C ATOM 44 C GLU X 4 45.156 4.185 6.325 1.00 0.00 C ATOM 45 O GLU X 4 44.108 4.115 5.683 1.00 0.00 O ATOM 46 CB GLU X 4 45.595 1.849 5.565 1.00 0.00 C ATOM 47 CG GLU X 4 46.669 0.774 5.381 1.00 0.00 C ATOM 48 CD GLU X 4 46.133 -0.337 4.474 1.00 0.00 C ATOM 49 OE1 GLU X 4 45.048 -0.824 4.747 1.00 0.00 O ATOM 50 OE2 GLU X 4 46.817 -0.681 3.525 1.00 0.00 O ATOM 0 H GLU X 4 46.057 2.861 8.303 1.00 0.00 H new ATOM 0 HA GLU X 4 47.038 3.447 5.604 1.00 0.00 H new ATOM 0 HB2 GLU X 4 44.785 1.465 6.185 1.00 0.00 H new ATOM 0 HB3 GLU X 4 45.161 2.112 4.600 1.00 0.00 H new ATOM 0 HG2 GLU X 4 47.566 1.213 4.944 1.00 0.00 H new ATOM 0 HG3 GLU X 4 46.955 0.361 6.349 1.00 0.00 H new ATOM 57 N LYS X 5 45.446 5.200 7.141 1.00 0.00 N ATOM 58 CA LYS X 5 44.528 6.328 7.340 1.00 0.00 C ATOM 59 C LYS X 5 45.150 7.601 6.777 1.00 0.00 C ATOM 60 O LYS X 5 44.590 8.239 5.886 1.00 0.00 O ATOM 61 CB LYS X 5 44.241 6.516 8.837 1.00 0.00 C ATOM 62 CG LYS X 5 43.948 5.159 9.493 1.00 0.00 C ATOM 63 CD LYS X 5 42.726 4.506 8.833 1.00 0.00 C ATOM 64 CE LYS X 5 42.211 3.364 9.713 1.00 0.00 C ATOM 65 NZ LYS X 5 41.088 2.670 9.020 1.00 0.00 N ATOM 0 H LYS X 5 46.311 5.266 7.677 1.00 0.00 H new ATOM 0 HA LYS X 5 43.593 6.119 6.821 1.00 0.00 H new ATOM 0 HB2 LYS X 5 45.096 6.986 9.323 1.00 0.00 H new ATOM 0 HB3 LYS X 5 43.391 7.185 8.971 1.00 0.00 H new ATOM 0 HG2 LYS X 5 44.815 4.505 9.397 1.00 0.00 H new ATOM 0 HG3 LYS X 5 43.766 5.294 10.559 1.00 0.00 H new ATOM 0 HD2 LYS X 5 41.941 5.247 8.687 1.00 0.00 H new ATOM 0 HD3 LYS X 5 42.993 4.126 7.847 1.00 0.00 H new ATOM 0 HE2 LYS X 5 43.016 2.659 9.920 1.00 0.00 H new ATOM 0 HE3 LYS X 5 41.874 3.754 10.673 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 40.738 1.894 9.618 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 40.318 3.346 8.844 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 41.424 2.285 8.114 1.00 0.00 H new ATOM 79 N ILE X 6 46.324 7.951 7.297 1.00 0.00 N ATOM 80 CA ILE X 6 47.042 9.141 6.843 1.00 0.00 C ATOM 81 C ILE X 6 48.544 8.947 7.063 1.00 0.00 C ATOM 82 O ILE X 6 49.030 8.937 8.192 1.00 0.00 O ATOM 83 CB ILE X 6 46.559 10.414 7.593 1.00 0.00 C ATOM 84 CG1 ILE X 6 46.317 10.075 9.074 1.00 0.00 C ATOM 85 CG2 ILE X 6 45.249 10.926 6.975 1.00 0.00 C ATOM 86 CD1 ILE X 6 45.891 11.334 9.848 1.00 0.00 C ATOM 0 H ILE X 6 46.799 7.428 8.033 1.00 0.00 H new ATOM 0 HA ILE X 6 46.838 9.279 5.781 1.00 0.00 H new ATOM 0 HB ILE X 6 47.324 11.186 7.508 1.00 0.00 H new ATOM 0 HG12 ILE X 6 45.545 9.310 9.157 1.00 0.00 H new ATOM 0 HG13 ILE X 6 47.225 9.660 9.512 1.00 0.00 H new ATOM 0 HG21 ILE X 6 44.920 11.818 7.508 1.00 0.00 H new ATOM 0 HG22 ILE X 6 45.413 11.170 5.925 1.00 0.00 H new ATOM 0 HG23 ILE X 6 44.484 10.154 7.053 1.00 0.00 H new ATOM 0 HD11 ILE X 6 45.723 11.079 10.894 1.00 0.00 H new ATOM 0 HD12 ILE X 6 46.677 12.086 9.780 1.00 0.00 H new ATOM 0 HD13 ILE X 6 44.971 11.731 9.419 1.00 0.00 H new ATOM 98 N ARG X 7 49.254 8.766 5.959 1.00 0.00 N ATOM 99 CA ARG X 7 50.700 8.538 5.968 1.00 0.00 C ATOM 100 C ARG X 7 51.015 8.179 4.537 1.00 0.00 C ATOM 101 O ARG X 7 52.142 8.261 4.050 1.00 0.00 O ATOM 102 CB ARG X 7 51.082 7.388 6.944 1.00 0.00 C ATOM 103 CG ARG X 7 51.866 7.935 8.150 1.00 0.00 C ATOM 104 CD ARG X 7 51.936 6.869 9.247 1.00 0.00 C ATOM 105 NE ARG X 7 52.745 7.384 10.388 1.00 0.00 N ATOM 106 CZ ARG X 7 52.927 6.642 11.446 1.00 0.00 C ATOM 107 NH1 ARG X 7 52.763 5.349 11.372 1.00 0.00 N ATOM 108 NH2 ARG X 7 53.272 7.192 12.577 1.00 0.00 N ATOM 0 H ARG X 7 48.845 8.772 5.025 1.00 0.00 H new ATOM 0 HA ARG X 7 51.263 9.405 6.314 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.180 6.883 7.289 1.00 0.00 H new ATOM 0 HB3 ARG X 7 51.683 6.645 6.420 1.00 0.00 H new ATOM 0 HG2 ARG X 7 52.872 8.221 7.843 1.00 0.00 H new ATOM 0 HG3 ARG X 7 51.382 8.834 8.533 1.00 0.00 H new ATOM 0 HD2 ARG X 7 50.932 6.613 9.585 1.00 0.00 H new ATOM 0 HD3 ARG X 7 52.382 5.956 8.854 1.00 0.00 H new ATOM 0 HE ARG X 7 53.156 8.316 10.342 1.00 0.00 H new ATOM 0 HH11 ARG X 7 52.493 4.919 10.487 1.00 0.00 H new ATOM 0 HH12 ARG X 7 52.905 4.769 12.199 1.00 0.00 H new ATOM 0 HH21 ARG X 7 53.400 8.202 12.635 1.00 0.00 H new ATOM 0 HH22 ARG X 7 53.414 6.612 13.404 1.00 0.00 H new ATOM 122 N LYS X 8 49.922 7.844 3.885 1.00 0.00 N ATOM 123 CA LYS X 8 49.872 7.520 2.511 1.00 0.00 C ATOM 124 C LYS X 8 48.437 7.180 2.167 1.00 0.00 C ATOM 125 O LYS X 8 47.779 7.931 1.479 1.00 0.00 O ATOM 126 CB LYS X 8 50.785 6.350 2.129 1.00 0.00 C ATOM 127 CG LYS X 8 50.964 5.381 3.322 1.00 0.00 C ATOM 128 CD LYS X 8 51.282 3.972 2.809 1.00 0.00 C ATOM 129 CE LYS X 8 51.610 3.060 3.994 1.00 0.00 C ATOM 130 NZ LYS X 8 50.400 2.903 4.849 1.00 0.00 N ATOM 0 H LYS X 8 49.010 7.794 4.339 1.00 0.00 H new ATOM 0 HA LYS X 8 50.231 8.381 1.948 1.00 0.00 H new ATOM 0 HB2 LYS X 8 50.361 5.814 1.280 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.757 6.729 1.814 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.768 5.732 3.969 1.00 0.00 H new ATOM 0 HG3 LYS X 8 50.056 5.361 3.925 1.00 0.00 H new ATOM 0 HD2 LYS X 8 50.432 3.575 2.255 1.00 0.00 H new ATOM 0 HD3 LYS X 8 52.125 4.006 2.118 1.00 0.00 H new ATOM 0 HE2 LYS X 8 51.944 2.086 3.636 1.00 0.00 H new ATOM 0 HE3 LYS X 8 52.428 3.483 4.577 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 50.542 2.112 5.509 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 50.239 3.778 5.387 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 49.573 2.709 4.248 1.00 0.00 H new ATOM 144 N LYS X 9 47.966 6.000 2.583 1.00 0.00 N ATOM 145 CA LYS X 9 46.622 5.583 2.200 1.00 0.00 C ATOM 146 C LYS X 9 46.621 5.475 0.681 1.00 0.00 C ATOM 147 O LYS X 9 45.592 5.304 0.031 1.00 0.00 O ATOM 148 CB LYS X 9 45.611 6.634 2.648 1.00 0.00 C ATOM 149 CG LYS X 9 44.205 6.025 2.719 1.00 0.00 C ATOM 150 CD LYS X 9 43.177 7.131 2.973 1.00 0.00 C ATOM 151 CE LYS X 9 41.765 6.562 2.818 1.00 0.00 C ATOM 152 NZ LYS X 9 41.498 6.282 1.378 1.00 0.00 N ATOM 0 H LYS X 9 48.479 5.339 3.166 1.00 0.00 H new ATOM 0 HA LYS X 9 46.351 4.634 2.663 1.00 0.00 H new ATOM 0 HB2 LYS X 9 45.894 7.027 3.624 1.00 0.00 H new ATOM 0 HB3 LYS X 9 45.616 7.473 1.952 1.00 0.00 H new ATOM 0 HG2 LYS X 9 43.975 5.508 1.788 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.159 5.283 3.516 1.00 0.00 H new ATOM 0 HD2 LYS X 9 43.308 7.540 3.975 1.00 0.00 H new ATOM 0 HD3 LYS X 9 43.329 7.951 2.271 1.00 0.00 H new ATOM 0 HE2 LYS X 9 41.664 5.647 3.402 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.032 7.270 3.204 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 40.471 6.259 1.213 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 41.925 7.029 0.794 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 41.911 5.363 1.121 1.00 0.00 H new ATOM 166 N LEU X 10 47.823 5.684 0.170 1.00 0.00 N ATOM 167 CA LEU X 10 48.123 5.741 -1.238 1.00 0.00 C ATOM 168 C LEU X 10 47.850 7.171 -1.658 1.00 0.00 C ATOM 169 O LEU X 10 47.222 7.389 -2.688 1.00 0.00 O ATOM 170 CB LEU X 10 47.250 4.752 -2.046 1.00 0.00 C ATOM 171 CG LEU X 10 47.904 4.446 -3.419 1.00 0.00 C ATOM 172 CD1 LEU X 10 48.965 3.342 -3.284 1.00 0.00 C ATOM 173 CD2 LEU X 10 46.832 3.975 -4.410 1.00 0.00 C ATOM 0 H LEU X 10 48.646 5.824 0.756 1.00 0.00 H new ATOM 0 HA LEU X 10 49.157 5.454 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU X 10 47.122 3.827 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU X 10 46.256 5.174 -2.196 1.00 0.00 H new ATOM 0 HG LEU X 10 48.378 5.359 -3.779 1.00 0.00 H new ATOM 0 HD11 LEU X 10 49.410 3.144 -4.259 1.00 0.00 H new ATOM 0 HD12 LEU X 10 49.741 3.666 -2.590 1.00 0.00 H new ATOM 0 HD13 LEU X 10 48.498 2.432 -2.907 1.00 0.00 H new ATOM 0 HD21 LEU X 10 47.296 3.761 -5.373 1.00 0.00 H new ATOM 0 HD22 LEU X 10 46.355 3.072 -4.028 1.00 0.00 H new ATOM 0 HD23 LEU X 10 46.082 4.757 -4.534 1.00 0.00 H new ATOM 185 N LYS X 11 48.289 8.147 -0.808 1.00 0.00 N ATOM 186 CA LYS X 11 48.024 9.586 -1.084 1.00 0.00 C ATOM 187 C LYS X 11 48.018 10.355 0.146 1.00 0.00 C ATOM 188 O LYS X 11 48.860 11.214 0.209 1.00 0.00 O ATOM 189 CB LYS X 11 46.699 9.835 -1.854 1.00 0.00 C ATOM 190 CG LYS X 11 45.518 9.043 -1.200 1.00 0.00 C ATOM 191 CD LYS X 11 44.473 10.002 -0.591 1.00 0.00 C ATOM 192 CE LYS X 11 43.600 10.606 -1.699 1.00 0.00 C ATOM 193 NZ LYS X 11 42.640 9.576 -2.187 1.00 0.00 N ATOM 0 H LYS X 11 48.813 7.968 0.049 1.00 0.00 H new ATOM 0 HA LYS X 11 48.839 9.917 -1.728 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.470 10.901 -1.858 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.815 9.530 -2.894 1.00 0.00 H new ATOM 0 HG2 LYS X 11 45.042 8.410 -1.949 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.905 8.382 -0.424 1.00 0.00 H new ATOM 0 HD2 LYS X 11 43.848 9.465 0.123 1.00 0.00 H new ATOM 0 HD3 LYS X 11 44.976 10.797 -0.040 1.00 0.00 H new ATOM 0 HE2 LYS X 11 43.059 11.473 -1.320 1.00 0.00 H new ATOM 0 HE3 LYS X 11 44.225 10.955 -2.521 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 41.863 10.040 -2.699 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 43.131 8.918 -2.825 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 42.254 9.049 -1.377 1.00 0.00 H new ATOM 207 N ASN X 12 47.140 10.118 1.124 1.00 0.00 N ATOM 208 CA ASN X 12 47.221 10.953 2.322 1.00 0.00 C ATOM 209 C ASN X 12 47.199 12.404 1.874 1.00 0.00 C ATOM 210 O ASN X 12 46.251 13.179 1.995 1.00 0.00 O ATOM 211 CB ASN X 12 48.615 10.688 2.968 1.00 0.00 C ATOM 212 CG ASN X 12 48.827 11.642 4.147 1.00 0.00 C ATOM 213 OD1 ASN X 12 49.942 12.033 4.433 1.00 0.00 O ATOM 214 ND2 ASN X 12 47.798 12.033 4.846 1.00 0.00 N ATOM 0 H ASN X 12 46.411 9.404 1.117 1.00 0.00 H new ATOM 0 HA ASN X 12 46.406 10.741 3.014 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.678 9.654 3.308 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.402 10.829 2.228 1.00 0.00 H new ATOM 0 HD21 ASN X 12 47.928 12.668 5.634 1.00 0.00 H new ATOM 0 HD22 ASN X 12 46.863 11.704 4.605 1.00 0.00 H new ATOM 221 N GLU X 13 48.345 12.629 1.341 1.00 0.00 N ATOM 222 CA GLU X 13 48.871 13.761 0.758 1.00 0.00 C ATOM 223 C GLU X 13 50.322 13.578 1.098 1.00 0.00 C ATOM 224 O GLU X 13 50.870 14.360 1.875 1.00 0.00 O ATOM 225 CB GLU X 13 48.271 15.065 1.335 1.00 0.00 C ATOM 226 CG GLU X 13 47.138 15.565 0.430 1.00 0.00 C ATOM 227 CD GLU X 13 46.368 16.681 1.140 1.00 0.00 C ATOM 228 OE1 GLU X 13 46.658 17.836 0.874 1.00 0.00 O ATOM 229 OE2 GLU X 13 45.501 16.361 1.938 1.00 0.00 O ATOM 0 H GLU X 13 49.032 11.876 1.313 1.00 0.00 H new ATOM 0 HA GLU X 13 48.666 13.866 -0.307 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.892 14.887 2.341 1.00 0.00 H new ATOM 0 HB3 GLU X 13 49.046 15.827 1.416 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.546 15.933 -0.511 1.00 0.00 H new ATOM 0 HG3 GLU X 13 46.465 14.743 0.186 1.00 0.00 H new ATOM 236 N ILE X 14 50.962 12.518 0.509 1.00 0.00 N ATOM 237 CA ILE X 14 52.416 12.302 0.807 1.00 0.00 C ATOM 238 C ILE X 14 52.815 11.126 0.004 1.00 0.00 C ATOM 239 O ILE X 14 53.543 10.233 0.426 1.00 0.00 O ATOM 240 CB ILE X 14 52.717 12.075 2.336 1.00 0.00 C ATOM 241 CG1 ILE X 14 54.198 12.399 2.618 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.409 10.623 2.789 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.485 12.249 4.115 1.00 0.00 C ATOM 0 H ILE X 14 50.533 11.846 -0.128 1.00 0.00 H new ATOM 0 HA ILE X 14 52.987 13.194 0.550 1.00 0.00 H new ATOM 0 HB ILE X 14 52.065 12.739 2.903 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.841 11.730 2.046 1.00 0.00 H new ATOM 0 HG13 ILE X 14 54.426 13.415 2.295 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.633 10.518 3.851 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.355 10.404 2.617 1.00 0.00 H new ATOM 0 HG23 ILE X 14 53.022 9.926 2.218 1.00 0.00 H new ATOM 0 HD11 ILE X 14 55.533 12.479 4.309 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.852 12.936 4.677 1.00 0.00 H new ATOM 0 HD13 ILE X 14 54.275 11.225 4.425 1.00 0.00 H new ATOM 255 N LYS X 15 52.167 11.126 -1.118 1.00 0.00 N ATOM 256 CA LYS X 15 52.174 10.041 -2.048 1.00 0.00 C ATOM 257 C LYS X 15 51.568 10.443 -3.310 1.00 0.00 C ATOM 258 O LYS X 15 51.678 9.773 -4.295 1.00 0.00 O ATOM 259 CB LYS X 15 51.154 9.220 -1.424 1.00 0.00 C ATOM 260 CG LYS X 15 51.667 8.167 -0.424 1.00 0.00 C ATOM 261 CD LYS X 15 52.741 7.217 -1.055 1.00 0.00 C ATOM 262 CE LYS X 15 54.137 7.473 -0.456 1.00 0.00 C ATOM 263 NZ LYS X 15 55.070 6.403 -0.908 1.00 0.00 N ATOM 0 H LYS X 15 51.596 11.914 -1.423 1.00 0.00 H new ATOM 0 HA LYS X 15 53.165 9.628 -2.237 1.00 0.00 H new ATOM 0 HB2 LYS X 15 50.452 9.874 -0.907 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.595 8.709 -2.208 1.00 0.00 H new ATOM 0 HG2 LYS X 15 52.096 8.671 0.442 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.827 7.573 -0.064 1.00 0.00 H new ATOM 0 HD2 LYS X 15 52.455 6.179 -0.886 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.773 7.367 -2.134 1.00 0.00 H new ATOM 0 HE2 LYS X 15 54.506 8.450 -0.769 1.00 0.00 H new ATOM 0 HE3 LYS X 15 54.081 7.487 0.632 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 56.014 6.573 -0.505 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 54.718 5.478 -0.588 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 55.130 6.411 -1.946 1.00 0.00 H new ATOM 277 N LYS X 16 50.869 11.481 -3.108 1.00 0.00 N ATOM 278 CA LYS X 16 50.030 12.234 -3.970 1.00 0.00 C ATOM 279 C LYS X 16 50.511 13.568 -3.654 1.00 0.00 C ATOM 280 O LYS X 16 50.779 14.379 -4.467 1.00 0.00 O ATOM 281 CB LYS X 16 48.813 12.070 -3.285 1.00 0.00 C ATOM 282 CG LYS X 16 47.704 13.119 -3.579 1.00 0.00 C ATOM 283 CD LYS X 16 46.850 12.646 -4.762 1.00 0.00 C ATOM 284 CE LYS X 16 45.876 13.753 -5.166 1.00 0.00 C ATOM 285 NZ LYS X 16 44.967 13.250 -6.235 1.00 0.00 N ATOM 0 H LYS X 16 50.867 11.898 -2.177 1.00 0.00 H new ATOM 0 HA LYS X 16 49.984 12.014 -5.037 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.419 11.082 -3.522 1.00 0.00 H new ATOM 0 HB3 LYS X 16 49.020 12.083 -2.215 1.00 0.00 H new ATOM 0 HG2 LYS X 16 47.078 13.258 -2.698 1.00 0.00 H new ATOM 0 HG3 LYS X 16 48.154 14.085 -3.806 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.490 12.386 -5.605 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.300 11.745 -4.489 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.295 14.074 -4.301 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.426 14.624 -5.522 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.304 14.003 -6.510 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 45.529 12.964 -7.062 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 44.433 12.431 -5.880 1.00 0.00 H new ATOM 299 N LYS X 17 50.837 13.659 -2.353 1.00 0.00 N ATOM 300 CA LYS X 17 51.596 14.842 -2.003 1.00 0.00 C ATOM 301 C LYS X 17 52.924 14.230 -2.104 1.00 0.00 C ATOM 302 O LYS X 17 53.952 14.830 -1.791 1.00 0.00 O ATOM 303 CB LYS X 17 51.353 15.547 -0.678 1.00 0.00 C ATOM 304 CG LYS X 17 51.761 17.028 -0.781 1.00 0.00 C ATOM 305 CD LYS X 17 51.623 17.695 0.590 1.00 0.00 C ATOM 306 CE LYS X 17 52.248 19.091 0.543 1.00 0.00 C ATOM 307 NZ LYS X 17 51.529 19.924 -0.461 1.00 0.00 N ATOM 0 H LYS X 17 50.612 13.000 -1.607 1.00 0.00 H new ATOM 0 HA LYS X 17 51.349 15.700 -2.628 1.00 0.00 H new ATOM 0 HB2 LYS X 17 50.301 15.470 -0.405 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.924 15.059 0.112 1.00 0.00 H new ATOM 0 HG2 LYS X 17 52.789 17.109 -1.134 1.00 0.00 H new ATOM 0 HG3 LYS X 17 51.132 17.539 -1.510 1.00 0.00 H new ATOM 0 HD2 LYS X 17 50.571 17.765 0.868 1.00 0.00 H new ATOM 0 HD3 LYS X 17 52.115 17.090 1.352 1.00 0.00 H new ATOM 0 HE2 LYS X 17 52.193 19.559 1.526 1.00 0.00 H new ATOM 0 HE3 LYS X 17 53.304 19.020 0.283 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 51.812 20.919 -0.353 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 51.770 19.598 -1.419 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 50.503 19.837 -0.313 1.00 0.00 H new ATOM 321 N TRP X 18 52.891 12.999 -2.731 1.00 0.00 N ATOM 322 CA TRP X 18 54.192 12.375 -3.041 1.00 0.00 C ATOM 323 C TRP X 18 54.045 11.432 -4.202 1.00 0.00 C ATOM 324 O TRP X 18 54.926 10.621 -4.474 1.00 0.00 O ATOM 325 CB TRP X 18 54.954 11.771 -1.825 1.00 0.00 C ATOM 326 CG TRP X 18 56.446 11.871 -2.015 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.211 11.008 -2.730 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.357 12.868 -1.469 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.531 11.423 -2.673 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.676 12.562 -1.908 1.00 0.00 C ATOM 331 CE3 TRP X 18 57.169 14.007 -0.644 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.776 13.360 -1.542 1.00 0.00 C ATOM 333 CZ3 TRP X 18 58.274 14.812 -0.272 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.573 14.489 -0.722 1.00 0.00 C ATOM 0 H TRP X 18 52.056 12.478 -3.001 1.00 0.00 H new ATOM 0 HA TRP X 18 54.860 13.183 -3.339 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.664 12.295 -0.914 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.670 10.727 -1.696 1.00 0.00 H new ATOM 0 HD1 TRP X 18 56.849 10.138 -3.258 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.302 10.945 -3.140 1.00 0.00 H new ATOM 0 HE3 TRP X 18 56.178 14.262 -0.298 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.768 13.109 -1.887 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 58.122 15.676 0.358 1.00 0.00 H new ATOM 0 HH2 TRP X 18 60.412 15.107 -0.438 1.00 0.00 H new ATOM 345 N ARG X 19 52.952 11.637 -4.989 1.00 0.00 N ATOM 346 CA ARG X 19 52.794 10.863 -6.230 1.00 0.00 C ATOM 347 C ARG X 19 53.379 11.713 -7.222 1.00 0.00 C ATOM 348 O ARG X 19 52.772 11.945 -8.255 1.00 0.00 O ATOM 349 CB ARG X 19 51.342 10.461 -6.703 1.00 0.00 C ATOM 350 CG ARG X 19 51.445 9.407 -7.815 1.00 0.00 C ATOM 351 CD ARG X 19 50.045 8.908 -8.178 1.00 0.00 C ATOM 352 NE ARG X 19 49.243 10.035 -8.729 1.00 0.00 N ATOM 353 CZ ARG X 19 49.501 10.497 -9.922 1.00 0.00 C ATOM 354 NH1 ARG X 19 48.896 9.993 -10.963 1.00 0.00 N ATOM 355 NH2 ARG X 19 50.365 11.464 -10.075 1.00 0.00 N ATOM 0 H ARG X 19 52.205 12.302 -4.791 1.00 0.00 H new ATOM 0 HA ARG X 19 53.249 9.887 -6.062 1.00 0.00 H new ATOM 0 HB2 ARG X 19 50.770 10.066 -5.864 1.00 0.00 H new ATOM 0 HB3 ARG X 19 50.809 11.340 -7.067 1.00 0.00 H new ATOM 0 HG2 ARG X 19 51.929 9.835 -8.693 1.00 0.00 H new ATOM 0 HG3 ARG X 19 52.065 8.574 -7.484 1.00 0.00 H new ATOM 0 HD2 ARG X 19 50.113 8.104 -8.911 1.00 0.00 H new ATOM 0 HD3 ARG X 19 49.554 8.496 -7.296 1.00 0.00 H new ATOM 0 HE ARG X 19 48.492 10.446 -8.174 1.00 0.00 H new ATOM 0 HH11 ARG X 19 48.221 9.238 -10.844 1.00 0.00 H new ATOM 0 HH12 ARG X 19 49.098 10.355 -11.895 1.00 0.00 H new ATOM 0 HH21 ARG X 19 50.838 11.858 -9.262 1.00 0.00 H new ATOM 0 HH22 ARG X 19 50.567 11.825 -11.007 1.00 0.00 H new ATOM 369 N LYS X 20 54.492 12.318 -6.762 1.00 0.00 N ATOM 370 CA LYS X 20 55.164 13.400 -7.444 1.00 0.00 C ATOM 371 C LYS X 20 54.831 14.495 -6.616 1.00 0.00 C ATOM 372 O LYS X 20 54.771 15.558 -7.061 1.00 0.00 O ATOM 373 CB LYS X 20 54.489 13.761 -8.687 1.00 0.00 C ATOM 374 CG LYS X 20 54.566 12.645 -9.788 1.00 0.00 C ATOM 375 CD LYS X 20 55.641 13.001 -10.842 1.00 0.00 C ATOM 376 CE LYS X 20 55.062 13.955 -11.897 1.00 0.00 C ATOM 377 NZ LYS X 20 54.160 13.196 -12.809 1.00 0.00 N ATOM 0 H LYS X 20 54.944 12.050 -5.888 1.00 0.00 H new ATOM 0 HA LYS X 20 56.210 13.154 -7.630 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.442 13.978 -8.473 1.00 0.00 H new ATOM 0 HB3 LYS X 20 54.931 14.677 -9.078 1.00 0.00 H new ATOM 0 HG2 LYS X 20 54.803 11.686 -9.327 1.00 0.00 H new ATOM 0 HG3 LYS X 20 53.595 12.535 -10.272 1.00 0.00 H new ATOM 0 HD2 LYS X 20 56.498 13.465 -10.354 1.00 0.00 H new ATOM 0 HD3 LYS X 20 56.002 12.092 -11.324 1.00 0.00 H new ATOM 0 HE2 LYS X 20 54.512 14.761 -11.411 1.00 0.00 H new ATOM 0 HE3 LYS X 20 55.868 14.417 -12.467 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 54.038 13.725 -13.696 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 54.578 12.266 -13.016 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 53.234 13.066 -12.353 1.00 0.00 H new ATOM 391 N ALA X 21 54.403 14.237 -5.488 1.00 0.00 N ATOM 392 CA ALA X 21 53.812 15.257 -4.771 1.00 0.00 C ATOM 393 C ALA X 21 52.657 15.517 -5.533 1.00 0.00 C ATOM 394 O ALA X 21 52.339 16.664 -5.874 1.00 0.00 O ATOM 395 CB ALA X 21 54.660 16.483 -4.412 1.00 0.00 C ATOM 0 H ALA X 21 54.444 13.328 -5.027 1.00 0.00 H new ATOM 0 HA ALA X 21 53.612 14.953 -3.744 1.00 0.00 H new ATOM 0 HB1 ALA X 21 54.053 17.193 -3.850 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.510 16.172 -3.805 1.00 0.00 H new ATOM 0 HB3 ALA X 21 55.020 16.957 -5.325 1.00 0.00 H new ATOM 401 N VAL X 22 52.149 14.305 -6.009 1.00 0.00 N ATOM 402 CA VAL X 22 51.170 14.362 -7.070 1.00 0.00 C ATOM 403 C VAL X 22 51.623 15.472 -7.978 1.00 0.00 C ATOM 404 O VAL X 22 50.904 15.945 -8.853 1.00 0.00 O ATOM 405 CB VAL X 22 49.638 14.532 -6.745 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.327 15.974 -6.299 1.00 0.00 C ATOM 407 CG2 VAL X 22 48.796 14.197 -8.000 1.00 0.00 C ATOM 0 H VAL X 22 52.404 13.375 -5.677 1.00 0.00 H new ATOM 0 HA VAL X 22 51.162 13.356 -7.490 1.00 0.00 H new ATOM 0 HB VAL X 22 49.385 13.850 -5.933 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.263 16.066 -6.080 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.903 16.210 -5.404 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.595 16.667 -7.096 1.00 0.00 H new ATOM 0 HG21 VAL X 22 47.737 14.316 -7.770 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.069 14.871 -8.812 1.00 0.00 H new ATOM 0 HG23 VAL X 22 48.988 13.168 -8.303 1.00 0.00 H new ATOM 417 N ILE X 23 52.891 15.888 -7.738 1.00 0.00 N ATOM 418 CA ILE X 23 53.396 17.000 -8.620 1.00 0.00 C ATOM 419 C ILE X 23 54.903 17.244 -8.525 1.00 0.00 C ATOM 420 O ILE X 23 55.528 17.690 -9.488 1.00 0.00 O ATOM 421 CB ILE X 23 52.594 18.336 -8.355 1.00 0.00 C ATOM 422 CG1 ILE X 23 52.188 19.006 -9.698 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.421 19.344 -7.534 1.00 0.00 C ATOM 424 CD1 ILE X 23 50.963 18.310 -10.314 1.00 0.00 C ATOM 0 H ILE X 23 53.530 15.529 -7.029 1.00 0.00 H new ATOM 0 HA ILE X 23 53.217 16.666 -9.642 1.00 0.00 H new ATOM 0 HB ILE X 23 51.704 18.063 -7.788 1.00 0.00 H new ATOM 0 HG12 ILE X 23 51.966 20.060 -9.530 1.00 0.00 H new ATOM 0 HG13 ILE X 23 53.024 18.964 -10.396 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.836 20.249 -7.373 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.680 18.903 -6.571 1.00 0.00 H new ATOM 0 HG23 ILE X 23 54.333 19.594 -8.076 1.00 0.00 H new ATOM 0 HD11 ILE X 23 50.701 18.799 -11.252 1.00 0.00 H new ATOM 0 HD12 ILE X 23 51.197 17.262 -10.503 1.00 0.00 H new ATOM 0 HD13 ILE X 23 50.122 18.375 -9.623 1.00 0.00 H new ATOM 436 N ALA X 24 55.485 16.942 -7.354 1.00 0.00 N ATOM 437 CA ALA X 24 56.903 17.126 -7.148 1.00 0.00 C ATOM 438 C ALA X 24 57.619 16.078 -6.406 1.00 0.00 C ATOM 439 O ALA X 24 58.804 16.165 -6.083 1.00 0.00 O ATOM 440 CB ALA X 24 57.017 18.341 -6.397 1.00 0.00 C ATOM 0 HA ALA X 24 57.365 17.117 -8.135 1.00 0.00 H new ATOM 0 HB1 ALA X 24 58.069 18.550 -6.200 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.585 19.163 -6.967 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.485 18.236 -5.452 1.00 0.00 H new ATOM 446 N TRP X 25 56.861 15.207 -6.105 1.00 0.00 N ATOM 447 CA TRP X 25 57.308 14.031 -5.269 1.00 0.00 C ATOM 448 C TRP X 25 57.952 14.549 -3.981 1.00 0.00 C ATOM 449 O TRP X 25 59.161 14.704 -3.973 1.00 0.00 O ATOM 450 CB TRP X 25 58.331 13.074 -5.992 1.00 0.00 C ATOM 451 CG TRP X 25 59.269 13.810 -6.899 1.00 0.00 C ATOM 452 CD1 TRP X 25 58.986 14.217 -8.161 1.00 0.00 C ATOM 453 CD2 TRP X 25 60.643 14.225 -6.636 1.00 0.00 C ATOM 454 NE1 TRP X 25 60.093 14.861 -8.687 1.00 0.00 N ATOM 455 CE2 TRP X 25 61.141 14.894 -7.791 1.00 0.00 C ATOM 456 CE3 TRP X 25 61.503 14.090 -5.515 1.00 0.00 C ATOM 457 CZ2 TRP X 25 62.447 15.412 -7.834 1.00 0.00 C ATOM 458 CZ3 TRP X 25 62.819 14.611 -5.555 1.00 0.00 C ATOM 459 CH2 TRP X 25 63.289 15.270 -6.712 1.00 0.00 C ATOM 460 OXT TRP X 25 57.214 14.953 -3.100 1.00 0.00 O ATOM 0 H TRP X 25 55.879 15.184 -6.378 1.00 0.00 H new ATOM 0 HA TRP X 25 56.413 13.441 -5.072 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.907 12.532 -5.242 1.00 0.00 H new ATOM 0 HB3 TRP X 25 57.781 12.331 -6.570 1.00 0.00 H new ATOM 0 HD1 TRP X 25 58.048 14.064 -8.674 1.00 0.00 H new ATOM 0 HE1 TRP X 25 60.129 15.263 -9.624 1.00 0.00 H new ATOM 0 HE3 TRP X 25 61.152 13.587 -4.626 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 62.803 15.915 -8.721 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 63.466 14.504 -4.697 1.00 0.00 H new ATOM 0 HH2 TRP X 25 64.294 15.665 -6.738 1.00 0.00 H new