USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 4 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0691) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ -172:sc=-0.00578 (180deg=-0.115) USER MOD Single : X 22 LYS NZ :NH3+ 164:sc= -0.0239 (180deg=-0.269) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -0.625 17.250 2.879 1.00 0.00 N ATOM 2 CA LYS X 1 0.162 17.301 1.627 1.00 0.00 C ATOM 3 C LYS X 1 0.026 15.997 0.840 1.00 0.00 C ATOM 4 O LYS X 1 -0.526 15.980 -0.258 1.00 0.00 O ATOM 5 CB LYS X 1 1.636 17.575 1.947 1.00 0.00 C ATOM 6 CG LYS X 1 2.531 17.683 0.720 1.00 0.00 C ATOM 7 CD LYS X 1 2.138 18.853 -0.165 1.00 0.00 C ATOM 8 CE LYS X 1 3.090 18.997 -1.342 1.00 0.00 C ATOM 9 NZ LYS X 1 2.686 20.098 -2.253 1.00 0.00 N ATOM 0 H1 LYS X 1 -0.516 18.147 3.394 1.00 0.00 H new ATOM 0 H2 LYS X 1 -1.629 17.101 2.652 1.00 0.00 H new ATOM 0 H3 LYS X 1 -0.284 16.466 3.472 1.00 0.00 H new ATOM 0 HA LYS X 1 -0.227 18.111 1.010 1.00 0.00 H new ATOM 0 HB2 LYS X 1 1.706 18.501 2.517 1.00 0.00 H new ATOM 0 HB3 LYS X 1 2.012 16.777 2.588 1.00 0.00 H new ATOM 0 HG2 LYS X 1 3.568 17.799 1.036 1.00 0.00 H new ATOM 0 HG3 LYS X 1 2.474 16.758 0.146 1.00 0.00 H new ATOM 0 HD2 LYS X 1 1.122 18.710 -0.532 1.00 0.00 H new ATOM 0 HD3 LYS X 1 2.139 19.772 0.421 1.00 0.00 H new ATOM 0 HE2 LYS X 1 4.098 19.184 -0.972 1.00 0.00 H new ATOM 0 HE3 LYS X 1 3.123 18.060 -1.898 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 3.361 20.162 -3.041 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 1.734 19.908 -2.627 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 2.679 20.997 -1.730 1.00 0.00 H new ATOM 25 N LYS X 2 0.505 14.902 1.421 1.00 0.00 N ATOM 26 CA LYS X 2 0.538 13.621 0.725 1.00 0.00 C ATOM 27 C LYS X 2 -0.838 12.957 0.728 1.00 0.00 C ATOM 28 O LYS X 2 -1.173 12.205 -0.185 1.00 0.00 O ATOM 29 CB LYS X 2 1.563 12.669 1.361 1.00 0.00 C ATOM 30 CG LYS X 2 2.991 13.203 1.398 1.00 0.00 C ATOM 31 CD LYS X 2 3.238 14.082 2.613 1.00 0.00 C ATOM 32 CE LYS X 2 4.672 14.584 2.665 1.00 0.00 C ATOM 33 NZ LYS X 2 4.940 15.358 3.905 1.00 0.00 N ATOM 0 H LYS X 2 0.875 14.876 2.371 1.00 0.00 H new ATOM 0 HA LYS X 2 0.833 13.823 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS X 2 1.247 12.445 2.380 1.00 0.00 H new ATOM 0 HB3 LYS X 2 1.555 11.728 0.810 1.00 0.00 H new ATOM 0 HG2 LYS X 2 3.691 12.367 1.407 1.00 0.00 H new ATOM 0 HG3 LYS X 2 3.188 13.774 0.491 1.00 0.00 H new ATOM 0 HD2 LYS X 2 2.556 14.932 2.591 1.00 0.00 H new ATOM 0 HD3 LYS X 2 3.017 13.519 3.520 1.00 0.00 H new ATOM 0 HE2 LYS X 2 5.356 13.737 2.610 1.00 0.00 H new ATOM 0 HE3 LYS X 2 4.870 15.211 1.795 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 5.928 15.684 3.904 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 4.304 16.180 3.945 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 4.776 14.753 4.734 1.00 0.00 H new ATOM 47 N LEU X 3 -1.634 13.249 1.751 1.00 0.00 N ATOM 48 CA LEU X 3 -2.950 12.631 1.906 1.00 0.00 C ATOM 49 C LEU X 3 -3.867 12.932 0.721 1.00 0.00 C ATOM 50 O LEU X 3 -4.755 12.145 0.396 1.00 0.00 O ATOM 51 CB LEU X 3 -3.604 13.099 3.210 1.00 0.00 C ATOM 52 CG LEU X 3 -2.891 12.654 4.487 1.00 0.00 C ATOM 53 CD1 LEU X 3 -3.593 13.215 5.714 1.00 0.00 C ATOM 54 CD2 LEU X 3 -2.824 11.136 4.559 1.00 0.00 C ATOM 0 H LEU X 3 -1.392 13.911 2.488 1.00 0.00 H new ATOM 0 HA LEU X 3 -2.802 11.552 1.941 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -3.657 14.188 3.202 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -4.629 12.730 3.237 1.00 0.00 H new ATOM 0 HG LEU X 3 -1.873 13.043 4.465 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -3.071 12.888 6.613 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -3.590 14.304 5.669 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -4.622 12.856 5.741 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -2.313 10.837 5.474 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -3.834 10.727 4.557 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -2.276 10.755 3.697 1.00 0.00 H new ATOM 66 N LYS X 4 -3.644 14.064 0.068 1.00 0.00 N ATOM 67 CA LYS X 4 -4.467 14.459 -1.069 1.00 0.00 C ATOM 68 C LYS X 4 -3.829 14.035 -2.387 1.00 0.00 C ATOM 69 O LYS X 4 -4.286 14.424 -3.463 1.00 0.00 O ATOM 70 CB LYS X 4 -4.712 15.972 -1.060 1.00 0.00 C ATOM 71 CG LYS X 4 -5.906 16.396 -0.212 1.00 0.00 C ATOM 72 CD LYS X 4 -5.730 16.037 1.257 1.00 0.00 C ATOM 73 CE LYS X 4 -7.004 16.273 2.055 1.00 0.00 C ATOM 74 NZ LYS X 4 -7.449 17.689 1.988 1.00 0.00 N ATOM 0 H LYS X 4 -2.903 14.724 0.304 1.00 0.00 H new ATOM 0 HA LYS X 4 -5.426 13.949 -0.977 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -3.818 16.473 -0.689 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -4.866 16.312 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -6.051 17.472 -0.306 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -6.808 15.918 -0.595 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -5.437 14.991 1.342 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -4.920 16.631 1.681 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -7.795 15.626 1.675 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -6.837 15.994 3.095 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -8.237 17.837 2.650 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -6.659 18.314 2.246 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -7.763 17.909 1.021 1.00 0.00 H new ATOM 88 N LEU X 5 -2.773 13.238 -2.304 1.00 0.00 N ATOM 89 CA LEU X 5 -2.085 12.758 -3.495 1.00 0.00 C ATOM 90 C LEU X 5 -2.100 11.233 -3.545 1.00 0.00 C ATOM 91 O LEU X 5 -1.641 10.623 -4.513 1.00 0.00 O ATOM 92 CB LEU X 5 -0.641 13.270 -3.509 1.00 0.00 C ATOM 93 CG LEU X 5 -0.482 14.794 -3.481 1.00 0.00 C ATOM 94 CD1 LEU X 5 0.988 15.175 -3.452 1.00 0.00 C ATOM 95 CD2 LEU X 5 -1.167 15.430 -4.681 1.00 0.00 C ATOM 0 H LEU X 5 -2.374 12.910 -1.425 1.00 0.00 H new ATOM 0 HA LEU X 5 -2.606 13.138 -4.373 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -0.117 12.851 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -0.146 12.887 -4.402 1.00 0.00 H new ATOM 0 HG LEU X 5 -0.958 15.168 -2.575 1.00 0.00 H new ATOM 0 HD11 LEU X 5 1.082 16.261 -3.432 1.00 0.00 H new ATOM 0 HD12 LEU X 5 1.455 14.754 -2.562 1.00 0.00 H new ATOM 0 HD13 LEU X 5 1.483 14.784 -4.341 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -1.041 16.512 -4.640 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -0.722 15.047 -5.599 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -2.230 15.187 -4.664 1.00 0.00 H new ATOM 107 N ALA X 6 -2.659 10.627 -2.505 1.00 0.00 N ATOM 108 CA ALA X 6 -2.661 9.174 -2.363 1.00 0.00 C ATOM 109 C ALA X 6 -3.572 8.513 -3.394 1.00 0.00 C ATOM 110 O ALA X 6 -3.215 7.502 -3.993 1.00 0.00 O ATOM 111 CB ALA X 6 -3.073 8.776 -0.952 1.00 0.00 C ATOM 0 H ALA X 6 -3.120 11.122 -1.742 1.00 0.00 H new ATOM 0 HA ALA X 6 -1.646 8.821 -2.543 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -3.069 7.690 -0.865 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -2.371 9.200 -0.235 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -4.075 9.153 -0.746 1.00 0.00 H new ATOM 117 N LEU X 7 -4.732 9.108 -3.623 1.00 0.00 N ATOM 118 CA LEU X 7 -5.704 8.551 -4.561 1.00 0.00 C ATOM 119 C LEU X 7 -5.396 9.013 -5.988 1.00 0.00 C ATOM 120 O LEU X 7 -6.275 9.063 -6.849 1.00 0.00 O ATOM 121 CB LEU X 7 -7.124 8.968 -4.152 1.00 0.00 C ATOM 122 CG LEU X 7 -8.262 8.225 -4.863 1.00 0.00 C ATOM 123 CD1 LEU X 7 -8.208 6.734 -4.561 1.00 0.00 C ATOM 124 CD2 LEU X 7 -9.607 8.806 -4.458 1.00 0.00 C ATOM 0 H LEU X 7 -5.027 9.976 -3.175 1.00 0.00 H new ATOM 0 HA LEU X 7 -5.637 7.463 -4.534 1.00 0.00 H new ATOM 0 HB2 LEU X 7 -7.232 8.819 -3.078 1.00 0.00 H new ATOM 0 HB3 LEU X 7 -7.238 10.036 -4.339 1.00 0.00 H new ATOM 0 HG LEU X 7 -8.138 8.356 -5.938 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -9.025 6.229 -5.076 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -7.256 6.328 -4.903 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -8.304 6.577 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU X 7 -10.405 8.269 -4.971 1.00 0.00 H new ATOM 0 HD22 LEU X 7 -9.737 8.707 -3.380 1.00 0.00 H new ATOM 0 HD23 LEU X 7 -9.645 9.860 -4.732 1.00 0.00 H new ATOM 136 N ALA X 8 -4.133 9.335 -6.235 1.00 0.00 N ATOM 137 CA ALA X 8 -3.715 9.835 -7.534 1.00 0.00 C ATOM 138 C ALA X 8 -2.367 9.254 -7.954 1.00 0.00 C ATOM 139 O ALA X 8 -2.271 8.568 -8.972 1.00 0.00 O ATOM 140 CB ALA X 8 -3.653 11.355 -7.515 1.00 0.00 C ATOM 0 H ALA X 8 -3.381 9.258 -5.550 1.00 0.00 H new ATOM 0 HA ALA X 8 -4.455 9.516 -8.268 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -3.339 11.719 -8.493 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -4.638 11.756 -7.278 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -2.937 11.681 -6.760 1.00 0.00 H new ATOM 146 N LYS X 9 -1.331 9.511 -7.159 1.00 0.00 N ATOM 147 CA LYS X 9 0.028 9.118 -7.529 1.00 0.00 C ATOM 148 C LYS X 9 0.259 7.611 -7.356 1.00 0.00 C ATOM 149 O LYS X 9 0.670 6.945 -8.308 1.00 0.00 O ATOM 150 CB LYS X 9 1.058 9.925 -6.732 1.00 0.00 C ATOM 151 CG LYS X 9 2.500 9.574 -7.056 1.00 0.00 C ATOM 152 CD LYS X 9 3.466 10.555 -6.415 1.00 0.00 C ATOM 153 CE LYS X 9 3.255 11.960 -6.951 1.00 0.00 C ATOM 154 NZ LYS X 9 4.216 12.931 -6.377 1.00 0.00 N ATOM 0 H LYS X 9 -1.405 9.987 -6.260 1.00 0.00 H new ATOM 0 HA LYS X 9 0.155 9.341 -8.588 1.00 0.00 H new ATOM 0 HB2 LYS X 9 0.901 10.986 -6.924 1.00 0.00 H new ATOM 0 HB3 LYS X 9 0.886 9.765 -5.668 1.00 0.00 H new ATOM 0 HG2 LYS X 9 2.718 8.565 -6.706 1.00 0.00 H new ATOM 0 HG3 LYS X 9 2.642 9.574 -8.137 1.00 0.00 H new ATOM 0 HD2 LYS X 9 3.329 10.551 -5.334 1.00 0.00 H new ATOM 0 HD3 LYS X 9 4.491 10.239 -6.608 1.00 0.00 H new ATOM 0 HE2 LYS X 9 3.355 11.951 -8.036 1.00 0.00 H new ATOM 0 HE3 LYS X 9 2.238 12.283 -6.727 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 4.033 13.875 -6.772 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 4.104 12.961 -5.343 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 5.186 12.639 -6.612 1.00 0.00 H new ATOM 168 N PRO X 10 0.031 7.040 -6.151 1.00 0.00 N ATOM 169 CA PRO X 10 0.157 5.594 -5.945 1.00 0.00 C ATOM 170 C PRO X 10 -0.944 4.812 -6.655 1.00 0.00 C ATOM 171 O PRO X 10 -0.807 3.611 -6.901 1.00 0.00 O ATOM 172 CB PRO X 10 0.032 5.417 -4.423 1.00 0.00 C ATOM 173 CG PRO X 10 0.202 6.784 -3.852 1.00 0.00 C ATOM 174 CD PRO X 10 -0.306 7.730 -4.898 1.00 0.00 C ATOM 0 HA PRO X 10 1.095 5.215 -6.350 1.00 0.00 H new ATOM 0 HB2 PRO X 10 -0.937 4.996 -4.154 1.00 0.00 H new ATOM 0 HB3 PRO X 10 0.792 4.735 -4.043 1.00 0.00 H new ATOM 0 HG2 PRO X 10 -0.357 6.892 -2.923 1.00 0.00 H new ATOM 0 HG3 PRO X 10 1.248 6.983 -3.620 1.00 0.00 H new ATOM 0 HD2 PRO X 10 -1.379 7.898 -4.805 1.00 0.00 H new ATOM 0 HD3 PRO X 10 0.177 8.705 -4.831 1.00 0.00 H new ATOM 182 N ALA X 11 -2.039 5.517 -6.960 1.00 0.00 N ATOM 183 CA ALA X 11 -3.211 4.943 -7.631 1.00 0.00 C ATOM 184 C ALA X 11 -3.930 3.934 -6.734 1.00 0.00 C ATOM 185 O ALA X 11 -4.929 3.334 -7.130 1.00 0.00 O ATOM 186 CB ALA X 11 -2.823 4.306 -8.961 1.00 0.00 C ATOM 0 H ALA X 11 -2.138 6.510 -6.747 1.00 0.00 H new ATOM 0 HA ALA X 11 -3.904 5.759 -7.835 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -3.710 3.888 -9.437 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -2.384 5.062 -9.612 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -2.097 3.512 -8.786 1.00 0.00 H new ATOM 192 N LEU X 12 -3.421 3.777 -5.522 1.00 0.00 N ATOM 193 CA LEU X 12 -3.969 2.851 -4.546 1.00 0.00 C ATOM 194 C LEU X 12 -3.908 3.491 -3.164 1.00 0.00 C ATOM 195 O LEU X 12 -3.574 4.668 -3.046 1.00 0.00 O ATOM 196 CB LEU X 12 -3.179 1.537 -4.549 1.00 0.00 C ATOM 197 CG LEU X 12 -3.252 0.717 -5.842 1.00 0.00 C ATOM 198 CD1 LEU X 12 -2.322 -0.485 -5.763 1.00 0.00 C ATOM 199 CD2 LEU X 12 -4.679 0.261 -6.100 1.00 0.00 C ATOM 0 H LEU X 12 -2.608 4.294 -5.186 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.004 2.629 -4.805 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -2.133 1.764 -4.344 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -3.538 0.917 -3.727 1.00 0.00 H new ATOM 0 HG LEU X 12 -2.933 1.350 -6.670 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -2.386 -1.056 -6.689 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -1.297 -0.143 -5.618 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -2.616 -1.118 -4.925 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -4.714 -0.320 -7.022 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -5.020 -0.356 -5.269 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -5.328 1.132 -6.195 1.00 0.00 H new ATOM 211 N LEU X 13 -4.219 2.722 -2.127 1.00 0.00 N ATOM 212 CA LEU X 13 -4.166 3.234 -0.761 1.00 0.00 C ATOM 213 C LEU X 13 -2.740 3.663 -0.411 1.00 0.00 C ATOM 214 O LEU X 13 -2.498 4.821 -0.068 1.00 0.00 O ATOM 215 CB LEU X 13 -4.666 2.170 0.220 1.00 0.00 C ATOM 216 CG LEU X 13 -4.814 2.629 1.672 1.00 0.00 C ATOM 217 CD1 LEU X 13 -5.768 3.809 1.764 1.00 0.00 C ATOM 218 CD2 LEU X 13 -5.299 1.475 2.539 1.00 0.00 C ATOM 0 H LEU X 13 -4.509 1.747 -2.204 1.00 0.00 H new ATOM 0 HA LEU X 13 -4.815 4.106 -0.685 1.00 0.00 H new ATOM 0 HB2 LEU X 13 -5.633 1.806 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU X 13 -3.979 1.324 0.193 1.00 0.00 H new ATOM 0 HG LEU X 13 -3.840 2.952 2.038 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -5.861 4.122 2.804 1.00 0.00 H new ATOM 0 HD12 LEU X 13 -5.381 4.637 1.169 1.00 0.00 H new ATOM 0 HD13 LEU X 13 -6.747 3.516 1.385 1.00 0.00 H new ATOM 0 HD21 LEU X 13 -5.401 1.813 3.570 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -6.265 1.127 2.174 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -4.578 0.658 2.494 1.00 0.00 H new ATOM 230 N TRP X 14 -1.802 2.723 -0.506 1.00 0.00 N ATOM 231 CA TRP X 14 -0.380 3.015 -0.310 1.00 0.00 C ATOM 232 C TRP X 14 0.475 1.880 -0.857 1.00 0.00 C ATOM 233 O TRP X 14 1.596 1.648 -0.406 1.00 0.00 O ATOM 234 CB TRP X 14 -0.051 3.265 1.174 1.00 0.00 C ATOM 235 CG TRP X 14 -0.652 2.266 2.124 1.00 0.00 C ATOM 236 CD1 TRP X 14 -0.553 0.905 2.074 1.00 0.00 C ATOM 237 CD2 TRP X 14 -1.435 2.566 3.283 1.00 0.00 C ATOM 238 NE1 TRP X 14 -1.237 0.343 3.124 1.00 0.00 N ATOM 239 CE2 TRP X 14 -1.779 1.343 3.885 1.00 0.00 C ATOM 240 CE3 TRP X 14 -1.874 3.754 3.875 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -2.549 1.273 5.042 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -2.637 3.684 5.025 1.00 0.00 C ATOM 243 CH2 TRP X 14 -2.965 2.452 5.600 1.00 0.00 C ATOM 0 H TRP X 14 -2.001 1.746 -0.719 1.00 0.00 H new ATOM 0 HA TRP X 14 -0.152 3.928 -0.859 1.00 0.00 H new ATOM 0 HB2 TRP X 14 1.032 3.260 1.299 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -0.398 4.261 1.447 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -0.015 0.351 1.319 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -1.326 -0.656 3.307 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -1.621 4.710 3.441 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -2.809 0.323 5.484 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -2.986 4.596 5.487 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -3.558 2.430 6.502 1.00 0.00 H new ATOM 254 N LYS X 15 -0.057 1.183 -1.847 1.00 0.00 N ATOM 255 CA LYS X 15 0.592 -0.001 -2.382 1.00 0.00 C ATOM 256 C LYS X 15 1.343 0.316 -3.673 1.00 0.00 C ATOM 257 O LYS X 15 1.139 -0.333 -4.697 1.00 0.00 O ATOM 258 CB LYS X 15 -0.448 -1.094 -2.626 1.00 0.00 C ATOM 259 CG LYS X 15 -1.210 -1.503 -1.375 1.00 0.00 C ATOM 260 CD LYS X 15 -2.334 -2.469 -1.708 1.00 0.00 C ATOM 261 CE LYS X 15 -3.103 -2.896 -0.467 1.00 0.00 C ATOM 262 NZ LYS X 15 -4.265 -3.761 -0.808 1.00 0.00 N ATOM 0 H LYS X 15 -0.941 1.419 -2.298 1.00 0.00 H new ATOM 0 HA LYS X 15 1.320 -0.354 -1.652 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -1.158 -0.746 -3.376 1.00 0.00 H new ATOM 0 HB3 LYS X 15 0.050 -1.971 -3.041 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -0.526 -1.968 -0.665 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -1.620 -0.617 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -3.018 -2.000 -2.415 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -1.922 -3.350 -2.200 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -2.436 -3.433 0.207 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -3.452 -2.012 0.067 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -4.764 -4.032 0.063 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -4.914 -3.240 -1.431 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -3.930 -4.617 -1.295 1.00 0.00 H new ATOM 276 N ALA X 16 2.205 1.319 -3.621 1.00 0.00 N ATOM 277 CA ALA X 16 3.007 1.686 -4.782 1.00 0.00 C ATOM 278 C ALA X 16 4.492 1.602 -4.458 1.00 0.00 C ATOM 279 O ALA X 16 5.255 0.949 -5.170 1.00 0.00 O ATOM 280 CB ALA X 16 2.647 3.080 -5.265 1.00 0.00 C ATOM 0 H ALA X 16 2.368 1.892 -2.793 1.00 0.00 H new ATOM 0 HA ALA X 16 2.789 0.979 -5.582 1.00 0.00 H new ATOM 0 HB1 ALA X 16 3.257 3.334 -6.132 1.00 0.00 H new ATOM 0 HB2 ALA X 16 1.593 3.108 -5.542 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.832 3.800 -4.468 1.00 0.00 H new ATOM 286 N LEU X 17 4.894 2.265 -3.383 1.00 0.00 N ATOM 287 CA LEU X 17 6.287 2.241 -2.948 1.00 0.00 C ATOM 288 C LEU X 17 6.476 1.294 -1.770 1.00 0.00 C ATOM 289 O LEU X 17 7.548 1.247 -1.174 1.00 0.00 O ATOM 290 CB LEU X 17 6.749 3.644 -2.549 1.00 0.00 C ATOM 291 CG LEU X 17 6.734 4.684 -3.669 1.00 0.00 C ATOM 292 CD1 LEU X 17 7.201 6.028 -3.142 1.00 0.00 C ATOM 293 CD2 LEU X 17 7.607 4.233 -4.833 1.00 0.00 C ATOM 0 H LEU X 17 4.278 2.826 -2.795 1.00 0.00 H new ATOM 0 HA LEU X 17 6.888 1.886 -3.785 1.00 0.00 H new ATOM 0 HB2 LEU X 17 6.114 4.000 -1.738 1.00 0.00 H new ATOM 0 HB3 LEU X 17 7.763 3.575 -2.154 1.00 0.00 H new ATOM 0 HG LEU X 17 5.711 4.788 -4.032 1.00 0.00 H new ATOM 0 HD11 LEU X 17 7.186 6.760 -3.949 1.00 0.00 H new ATOM 0 HD12 LEU X 17 6.537 6.356 -2.342 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.216 5.935 -2.756 1.00 0.00 H new ATOM 0 HD21 LEU X 17 7.583 4.987 -5.620 1.00 0.00 H new ATOM 0 HD22 LEU X 17 8.633 4.101 -4.489 1.00 0.00 H new ATOM 0 HD23 LEU X 17 7.231 3.288 -5.225 1.00 0.00 H new ATOM 305 N ALA X 18 5.437 0.526 -1.454 1.00 0.00 N ATOM 306 CA ALA X 18 5.447 -0.350 -0.283 1.00 0.00 C ATOM 307 C ALA X 18 6.532 -1.420 -0.393 1.00 0.00 C ATOM 308 O ALA X 18 7.073 -1.876 0.618 1.00 0.00 O ATOM 309 CB ALA X 18 4.082 -0.994 -0.096 1.00 0.00 C ATOM 0 H ALA X 18 4.573 0.492 -1.995 1.00 0.00 H new ATOM 0 HA ALA X 18 5.673 0.261 0.591 1.00 0.00 H new ATOM 0 HB1 ALA X 18 4.103 -1.644 0.779 1.00 0.00 H new ATOM 0 HB2 ALA X 18 3.330 -0.218 0.046 1.00 0.00 H new ATOM 0 HB3 ALA X 18 3.833 -1.583 -0.979 1.00 0.00 H new ATOM 315 N LEU X 19 6.851 -1.809 -1.622 1.00 0.00 N ATOM 316 CA LEU X 19 7.880 -2.811 -1.871 1.00 0.00 C ATOM 317 C LEU X 19 9.234 -2.358 -1.330 1.00 0.00 C ATOM 318 O LEU X 19 9.919 -3.118 -0.643 1.00 0.00 O ATOM 319 CB LEU X 19 7.982 -3.111 -3.370 1.00 0.00 C ATOM 320 CG LEU X 19 8.965 -4.223 -3.744 1.00 0.00 C ATOM 321 CD1 LEU X 19 8.549 -5.544 -3.108 1.00 0.00 C ATOM 322 CD2 LEU X 19 9.063 -4.361 -5.258 1.00 0.00 C ATOM 0 H LEU X 19 6.409 -1.443 -2.465 1.00 0.00 H new ATOM 0 HA LEU X 19 7.594 -3.723 -1.347 1.00 0.00 H new ATOM 0 HB2 LEU X 19 6.993 -3.383 -3.739 1.00 0.00 H new ATOM 0 HB3 LEU X 19 8.276 -2.198 -3.888 1.00 0.00 H new ATOM 0 HG LEU X 19 9.949 -3.956 -3.360 1.00 0.00 H new ATOM 0 HD11 LEU X 19 9.260 -6.322 -3.386 1.00 0.00 H new ATOM 0 HD12 LEU X 19 8.534 -5.437 -2.023 1.00 0.00 H new ATOM 0 HD13 LEU X 19 7.555 -5.820 -3.459 1.00 0.00 H new ATOM 0 HD21 LEU X 19 9.766 -5.156 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU X 19 8.082 -4.604 -5.665 1.00 0.00 H new ATOM 0 HD23 LEU X 19 9.411 -3.422 -5.687 1.00 0.00 H new ATOM 334 N LYS X 20 9.612 -1.116 -1.619 1.00 0.00 N ATOM 335 CA LYS X 20 10.896 -0.599 -1.162 1.00 0.00 C ATOM 336 C LYS X 20 10.745 0.068 0.202 1.00 0.00 C ATOM 337 O LYS X 20 11.730 0.311 0.902 1.00 0.00 O ATOM 338 CB LYS X 20 11.490 0.384 -2.177 1.00 0.00 C ATOM 339 CG LYS X 20 12.967 0.663 -1.941 1.00 0.00 C ATOM 340 CD LYS X 20 13.528 1.659 -2.940 1.00 0.00 C ATOM 341 CE LYS X 20 15.030 1.823 -2.766 1.00 0.00 C ATOM 342 NZ LYS X 20 15.389 2.324 -1.412 1.00 0.00 N ATOM 0 H LYS X 20 9.054 -0.456 -2.161 1.00 0.00 H new ATOM 0 HA LYS X 20 11.584 -1.439 -1.067 1.00 0.00 H new ATOM 0 HB2 LYS X 20 11.358 -0.016 -3.182 1.00 0.00 H new ATOM 0 HB3 LYS X 20 10.937 1.322 -2.132 1.00 0.00 H new ATOM 0 HG2 LYS X 20 13.106 1.047 -0.930 1.00 0.00 H new ATOM 0 HG3 LYS X 20 13.527 -0.270 -2.007 1.00 0.00 H new ATOM 0 HD2 LYS X 20 13.311 1.323 -3.954 1.00 0.00 H new ATOM 0 HD3 LYS X 20 13.037 2.623 -2.812 1.00 0.00 H new ATOM 0 HE2 LYS X 20 15.520 0.865 -2.939 1.00 0.00 H new ATOM 0 HE3 LYS X 20 15.408 2.515 -3.519 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 16.404 2.549 -1.383 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 14.838 3.181 -1.202 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 15.176 1.593 -0.704 1.00 0.00 H new ATOM 356 N LEU X 21 9.506 0.367 0.579 1.00 0.00 N ATOM 357 CA LEU X 21 9.221 0.893 1.905 1.00 0.00 C ATOM 358 C LEU X 21 9.558 -0.163 2.950 1.00 0.00 C ATOM 359 O LEU X 21 10.025 0.148 4.045 1.00 0.00 O ATOM 360 CB LEU X 21 7.748 1.298 2.016 1.00 0.00 C ATOM 361 CG LEU X 21 7.340 1.940 3.343 1.00 0.00 C ATOM 362 CD1 LEU X 21 8.080 3.249 3.554 1.00 0.00 C ATOM 363 CD2 LEU X 21 5.837 2.163 3.385 1.00 0.00 C ATOM 0 H LEU X 21 8.685 0.253 -0.016 1.00 0.00 H new ATOM 0 HA LEU X 21 9.832 1.779 2.077 1.00 0.00 H new ATOM 0 HB2 LEU X 21 7.519 1.995 1.210 1.00 0.00 H new ATOM 0 HB3 LEU X 21 7.133 0.413 1.856 1.00 0.00 H new ATOM 0 HG LEU X 21 7.611 1.261 4.151 1.00 0.00 H new ATOM 0 HD11 LEU X 21 7.776 3.690 4.503 1.00 0.00 H new ATOM 0 HD12 LEU X 21 9.154 3.062 3.568 1.00 0.00 H new ATOM 0 HD13 LEU X 21 7.842 3.936 2.742 1.00 0.00 H new ATOM 0 HD21 LEU X 21 5.563 2.620 4.336 1.00 0.00 H new ATOM 0 HD22 LEU X 21 5.544 2.822 2.568 1.00 0.00 H new ATOM 0 HD23 LEU X 21 5.324 1.207 3.282 1.00 0.00 H new ATOM 375 N LYS X 22 9.327 -1.419 2.595 1.00 0.00 N ATOM 376 CA LYS X 22 9.694 -2.533 3.451 1.00 0.00 C ATOM 377 C LYS X 22 11.062 -3.085 3.059 1.00 0.00 C ATOM 378 O LYS X 22 11.297 -4.294 3.101 1.00 0.00 O ATOM 379 CB LYS X 22 8.642 -3.641 3.379 1.00 0.00 C ATOM 380 CG LYS X 22 7.302 -3.269 3.998 1.00 0.00 C ATOM 381 CD LYS X 22 7.448 -2.934 5.473 1.00 0.00 C ATOM 382 CE LYS X 22 6.097 -2.712 6.133 1.00 0.00 C ATOM 383 NZ LYS X 22 5.279 -3.955 6.149 1.00 0.00 N ATOM 0 H LYS X 22 8.885 -1.690 1.716 1.00 0.00 H new ATOM 0 HA LYS X 22 9.745 -2.167 4.476 1.00 0.00 H new ATOM 0 HB2 LYS X 22 8.485 -3.910 2.335 1.00 0.00 H new ATOM 0 HB3 LYS X 22 9.029 -4.527 3.882 1.00 0.00 H new ATOM 0 HG2 LYS X 22 6.880 -2.415 3.469 1.00 0.00 H new ATOM 0 HG3 LYS X 22 6.602 -4.096 3.878 1.00 0.00 H new ATOM 0 HD2 LYS X 22 7.973 -3.744 5.980 1.00 0.00 H new ATOM 0 HD3 LYS X 22 8.060 -2.039 5.585 1.00 0.00 H new ATOM 0 HE2 LYS X 22 6.245 -2.361 7.154 1.00 0.00 H new ATOM 0 HE3 LYS X 22 5.557 -1.928 5.601 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 4.499 -3.849 6.829 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 4.890 -4.127 5.200 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 5.875 -4.759 6.429 1.00 0.00 H new ATOM 397 N LYS X 23 11.955 -2.194 2.670 1.00 0.00 N ATOM 398 CA LYS X 23 13.306 -2.570 2.302 1.00 0.00 C ATOM 399 C LYS X 23 14.307 -1.922 3.252 1.00 0.00 C ATOM 400 O LYS X 23 14.599 -0.730 3.150 1.00 0.00 O ATOM 401 CB LYS X 23 13.597 -2.171 0.850 1.00 0.00 C ATOM 402 CG LYS X 23 15.022 -2.453 0.398 1.00 0.00 C ATOM 403 CD LYS X 23 15.369 -3.927 0.511 1.00 0.00 C ATOM 404 CE LYS X 23 16.799 -4.184 0.074 1.00 0.00 C ATOM 405 NZ LYS X 23 17.207 -5.592 0.307 1.00 0.00 N ATOM 0 H LYS X 23 11.765 -1.194 2.601 1.00 0.00 H new ATOM 0 HA LYS X 23 13.404 -3.653 2.382 1.00 0.00 H new ATOM 0 HB2 LYS X 23 12.908 -2.703 0.194 1.00 0.00 H new ATOM 0 HB3 LYS X 23 13.394 -1.107 0.730 1.00 0.00 H new ATOM 0 HG2 LYS X 23 15.146 -2.129 -0.635 1.00 0.00 H new ATOM 0 HG3 LYS X 23 15.717 -1.869 1.001 1.00 0.00 H new ATOM 0 HD2 LYS X 23 15.235 -4.258 1.541 1.00 0.00 H new ATOM 0 HD3 LYS X 23 14.686 -4.513 -0.104 1.00 0.00 H new ATOM 0 HE2 LYS X 23 16.903 -3.947 -0.985 1.00 0.00 H new ATOM 0 HE3 LYS X 23 17.469 -3.518 0.617 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 18.190 -5.725 -0.005 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 17.133 -5.812 1.321 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 16.584 -6.228 -0.231 1.00 0.00 H new ATOM 419 N ALA X 24 14.803 -2.711 4.187 1.00 0.00 N ATOM 420 CA ALA X 24 15.788 -2.247 5.143 1.00 0.00 C ATOM 421 C ALA X 24 16.778 -3.362 5.432 1.00 0.00 C ATOM 422 O ALA X 24 16.481 -4.208 6.302 1.00 0.00 O ATOM 423 CB ALA X 24 15.112 -1.780 6.425 1.00 0.00 C ATOM 424 OXT ALA X 24 17.825 -3.416 4.755 1.00 0.00 O ATOM 0 H ALA X 24 14.535 -3.688 4.304 1.00 0.00 H new ATOM 0 HA ALA X 24 16.324 -1.398 4.720 1.00 0.00 H new ATOM 0 HB1 ALA X 24 15.868 -1.435 7.130 1.00 0.00 H new ATOM 0 HB2 ALA X 24 14.428 -0.962 6.198 1.00 0.00 H new ATOM 0 HB3 ALA X 24 14.556 -2.607 6.865 1.00 0.00 H new TER 430 ALA X 24