USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 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+ -172:sc=-0.00298 (180deg=-0.096) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 166:sc=-0.00384 (180deg=-0.125) USER MOD Single : X 4 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.042) USER MOD Single : X 9 LYS NZ :NH3+ -170:sc=-0.00805 (180deg=-0.0954) USER MOD Single : X 15 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0987) USER MOD Single : X 20 LYS NZ :NH3+ -173:sc=-0.00526 (180deg=-0.114) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ -153:sc= -0.141 (180deg=-0.854) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 14.443 20.107 -11.279 1.00 0.00 N ATOM 2 CA LYS X 1 13.058 19.646 -11.520 1.00 0.00 C ATOM 3 C LYS X 1 12.603 18.749 -10.378 1.00 0.00 C ATOM 4 O LYS X 1 12.816 17.535 -10.400 1.00 0.00 O ATOM 5 CB LYS X 1 12.963 18.885 -12.846 1.00 0.00 C ATOM 6 CG LYS X 1 13.343 19.714 -14.067 1.00 0.00 C ATOM 7 CD LYS X 1 12.446 20.930 -14.227 1.00 0.00 C ATOM 8 CE LYS X 1 12.790 21.710 -15.486 1.00 0.00 C ATOM 9 NZ LYS X 1 11.996 22.959 -15.600 1.00 0.00 N ATOM 0 H1 LYS X 1 14.699 20.823 -11.988 1.00 0.00 H new ATOM 0 H2 LYS X 1 14.510 20.522 -10.328 1.00 0.00 H new ATOM 0 H3 LYS X 1 15.095 19.300 -11.351 1.00 0.00 H new ATOM 0 HA LYS X 1 12.409 20.520 -11.574 1.00 0.00 H new ATOM 0 HB2 LYS X 1 13.611 18.010 -12.798 1.00 0.00 H new ATOM 0 HB3 LYS X 1 11.944 18.520 -12.971 1.00 0.00 H new ATOM 0 HG2 LYS X 1 14.380 20.037 -13.978 1.00 0.00 H new ATOM 0 HG3 LYS X 1 13.278 19.094 -14.961 1.00 0.00 H new ATOM 0 HD2 LYS X 1 11.404 20.613 -14.267 1.00 0.00 H new ATOM 0 HD3 LYS X 1 12.549 21.577 -13.356 1.00 0.00 H new ATOM 0 HE2 LYS X 1 13.852 21.955 -15.482 1.00 0.00 H new ATOM 0 HE3 LYS X 1 12.610 21.085 -16.361 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 12.261 23.461 -16.472 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 10.983 22.725 -15.630 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 12.187 23.568 -14.779 1.00 0.00 H new ATOM 25 N LYS X 2 11.997 19.352 -9.367 1.00 0.00 N ATOM 26 CA LYS X 2 11.542 18.608 -8.206 1.00 0.00 C ATOM 27 C LYS X 2 10.045 18.329 -8.293 1.00 0.00 C ATOM 28 O LYS X 2 9.214 19.242 -8.281 1.00 0.00 O ATOM 29 CB LYS X 2 11.903 19.354 -6.915 1.00 0.00 C ATOM 30 CG LYS X 2 11.325 20.760 -6.808 1.00 0.00 C ATOM 31 CD LYS X 2 11.907 21.506 -5.614 1.00 0.00 C ATOM 32 CE LYS X 2 11.113 22.763 -5.295 1.00 0.00 C ATOM 33 NZ LYS X 2 9.786 22.443 -4.699 1.00 0.00 N ATOM 0 H LYS X 2 11.810 20.354 -9.328 1.00 0.00 H new ATOM 0 HA LYS X 2 12.053 17.645 -8.188 1.00 0.00 H new ATOM 0 HB2 LYS X 2 11.556 18.768 -6.064 1.00 0.00 H new ATOM 0 HB3 LYS X 2 12.989 19.416 -6.839 1.00 0.00 H new ATOM 0 HG2 LYS X 2 11.535 21.313 -7.723 1.00 0.00 H new ATOM 0 HG3 LYS X 2 10.241 20.704 -6.712 1.00 0.00 H new ATOM 0 HD2 LYS X 2 11.915 20.850 -4.744 1.00 0.00 H new ATOM 0 HD3 LYS X 2 12.943 21.773 -5.821 1.00 0.00 H new ATOM 0 HE2 LYS X 2 11.681 23.386 -4.604 1.00 0.00 H new ATOM 0 HE3 LYS X 2 10.972 23.344 -6.206 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 9.377 23.303 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 9.151 22.082 -5.439 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 9.902 21.720 -3.960 1.00 0.00 H new ATOM 47 N LEU X 3 9.714 17.050 -8.403 1.00 0.00 N ATOM 48 CA LEU X 3 8.332 16.621 -8.538 1.00 0.00 C ATOM 49 C LEU X 3 7.672 16.500 -7.169 1.00 0.00 C ATOM 50 O LEU X 3 7.608 15.420 -6.583 1.00 0.00 O ATOM 51 CB LEU X 3 8.240 15.287 -9.299 1.00 0.00 C ATOM 52 CG LEU X 3 8.514 15.355 -10.809 1.00 0.00 C ATOM 53 CD1 LEU X 3 9.988 15.599 -11.099 1.00 0.00 C ATOM 54 CD2 LEU X 3 8.043 14.076 -11.485 1.00 0.00 C ATOM 0 H LEU X 3 10.391 16.287 -8.401 1.00 0.00 H new ATOM 0 HA LEU X 3 7.800 17.378 -9.114 1.00 0.00 H new ATOM 0 HB2 LEU X 3 8.946 14.587 -8.853 1.00 0.00 H new ATOM 0 HB3 LEU X 3 7.243 14.873 -9.149 1.00 0.00 H new ATOM 0 HG LEU X 3 7.955 16.198 -11.214 1.00 0.00 H new ATOM 0 HD11 LEU X 3 10.145 15.641 -12.177 1.00 0.00 H new ATOM 0 HD12 LEU X 3 10.296 16.544 -10.650 1.00 0.00 H new ATOM 0 HD13 LEU X 3 10.581 14.787 -10.678 1.00 0.00 H new ATOM 0 HD21 LEU X 3 8.242 14.135 -12.555 1.00 0.00 H new ATOM 0 HD22 LEU X 3 8.576 13.224 -11.063 1.00 0.00 H new ATOM 0 HD23 LEU X 3 6.973 13.951 -11.322 1.00 0.00 H new ATOM 66 N LYS X 4 7.172 17.621 -6.671 1.00 0.00 N ATOM 67 CA LYS X 4 6.548 17.678 -5.350 1.00 0.00 C ATOM 68 C LYS X 4 5.228 16.909 -5.293 1.00 0.00 C ATOM 69 O LYS X 4 4.670 16.705 -4.216 1.00 0.00 O ATOM 70 CB LYS X 4 6.330 19.134 -4.939 1.00 0.00 C ATOM 71 CG LYS X 4 5.702 19.992 -6.026 1.00 0.00 C ATOM 72 CD LYS X 4 5.576 21.439 -5.586 1.00 0.00 C ATOM 73 CE LYS X 4 5.110 22.334 -6.726 1.00 0.00 C ATOM 74 NZ LYS X 4 3.759 21.956 -7.221 1.00 0.00 N ATOM 0 H LYS X 4 7.185 18.514 -7.165 1.00 0.00 H new ATOM 0 HA LYS X 4 7.229 17.196 -4.648 1.00 0.00 H new ATOM 0 HB2 LYS X 4 5.693 19.161 -4.055 1.00 0.00 H new ATOM 0 HB3 LYS X 4 7.288 19.569 -4.654 1.00 0.00 H new ATOM 0 HG2 LYS X 4 6.308 19.937 -6.931 1.00 0.00 H new ATOM 0 HG3 LYS X 4 4.717 19.600 -6.278 1.00 0.00 H new ATOM 0 HD2 LYS X 4 4.871 21.508 -4.758 1.00 0.00 H new ATOM 0 HD3 LYS X 4 6.538 21.792 -5.216 1.00 0.00 H new ATOM 0 HE2 LYS X 4 5.095 23.370 -6.389 1.00 0.00 H new ATOM 0 HE3 LYS X 4 5.825 22.276 -7.547 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 3.447 22.642 -7.937 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 3.797 21.007 -7.645 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 3.087 21.954 -6.428 1.00 0.00 H new ATOM 88 N LEU X 5 4.736 16.470 -6.445 1.00 0.00 N ATOM 89 CA LEU X 5 3.500 15.695 -6.493 1.00 0.00 C ATOM 90 C LEU X 5 3.743 14.250 -6.064 1.00 0.00 C ATOM 91 O LEU X 5 2.816 13.438 -6.013 1.00 0.00 O ATOM 92 CB LEU X 5 2.855 15.734 -7.887 1.00 0.00 C ATOM 93 CG LEU X 5 3.672 15.124 -9.037 1.00 0.00 C ATOM 94 CD1 LEU X 5 2.758 14.763 -10.200 1.00 0.00 C ATOM 95 CD2 LEU X 5 4.749 16.088 -9.510 1.00 0.00 C ATOM 0 H LEU X 5 5.170 16.635 -7.353 1.00 0.00 H new ATOM 0 HA LEU X 5 2.806 16.157 -5.791 1.00 0.00 H new ATOM 0 HB2 LEU X 5 1.898 15.214 -7.835 1.00 0.00 H new ATOM 0 HB3 LEU X 5 2.640 16.774 -8.135 1.00 0.00 H new ATOM 0 HG LEU X 5 4.155 14.220 -8.665 1.00 0.00 H new ATOM 0 HD11 LEU X 5 3.350 14.332 -11.008 1.00 0.00 H new ATOM 0 HD12 LEU X 5 2.015 14.038 -9.867 1.00 0.00 H new ATOM 0 HD13 LEU X 5 2.254 15.660 -10.559 1.00 0.00 H new ATOM 0 HD21 LEU X 5 5.313 15.633 -10.324 1.00 0.00 H new ATOM 0 HD22 LEU X 5 4.284 17.009 -9.862 1.00 0.00 H new ATOM 0 HD23 LEU X 5 5.423 16.314 -8.684 1.00 0.00 H new ATOM 107 N ALA X 6 4.993 13.944 -5.735 1.00 0.00 N ATOM 108 CA ALA X 6 5.365 12.610 -5.280 1.00 0.00 C ATOM 109 C ALA X 6 4.812 12.343 -3.884 1.00 0.00 C ATOM 110 O ALA X 6 4.684 11.196 -3.459 1.00 0.00 O ATOM 111 CB ALA X 6 6.878 12.457 -5.290 1.00 0.00 C ATOM 0 H ALA X 6 5.769 14.605 -5.775 1.00 0.00 H new ATOM 0 HA ALA X 6 4.933 11.878 -5.963 1.00 0.00 H new ATOM 0 HB1 ALA X 6 7.145 11.457 -4.948 1.00 0.00 H new ATOM 0 HB2 ALA X 6 7.252 12.606 -6.303 1.00 0.00 H new ATOM 0 HB3 ALA X 6 7.323 13.198 -4.626 1.00 0.00 H new ATOM 117 N LEU X 7 4.471 13.409 -3.175 1.00 0.00 N ATOM 118 CA LEU X 7 3.894 13.283 -1.845 1.00 0.00 C ATOM 119 C LEU X 7 2.377 13.419 -1.906 1.00 0.00 C ATOM 120 O LEU X 7 1.712 13.506 -0.877 1.00 0.00 O ATOM 121 CB LEU X 7 4.484 14.341 -0.907 1.00 0.00 C ATOM 122 CG LEU X 7 5.997 14.250 -0.697 1.00 0.00 C ATOM 123 CD1 LEU X 7 6.477 15.375 0.207 1.00 0.00 C ATOM 124 CD2 LEU X 7 6.373 12.898 -0.106 1.00 0.00 C ATOM 0 H LEU X 7 4.584 14.370 -3.498 1.00 0.00 H new ATOM 0 HA LEU X 7 4.138 12.295 -1.455 1.00 0.00 H new ATOM 0 HB2 LEU X 7 4.246 15.328 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU X 7 3.993 14.259 0.063 1.00 0.00 H new ATOM 0 HG LEU X 7 6.486 14.352 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU X 7 7.555 15.295 0.346 1.00 0.00 H new ATOM 0 HD12 LEU X 7 6.240 16.336 -0.250 1.00 0.00 H new ATOM 0 HD13 LEU X 7 5.980 15.302 1.174 1.00 0.00 H new ATOM 0 HD21 LEU X 7 7.453 12.851 0.037 1.00 0.00 H new ATOM 0 HD22 LEU X 7 5.874 12.769 0.855 1.00 0.00 H new ATOM 0 HD23 LEU X 7 6.062 12.105 -0.786 1.00 0.00 H new ATOM 136 N ALA X 8 1.833 13.430 -3.118 1.00 0.00 N ATOM 137 CA ALA X 8 0.397 13.585 -3.307 1.00 0.00 C ATOM 138 C ALA X 8 -0.261 12.268 -3.716 1.00 0.00 C ATOM 139 O ALA X 8 -1.239 11.837 -3.107 1.00 0.00 O ATOM 140 CB ALA X 8 0.116 14.662 -4.345 1.00 0.00 C ATOM 0 H ALA X 8 2.365 13.333 -3.983 1.00 0.00 H new ATOM 0 HA ALA X 8 -0.034 13.888 -2.353 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -0.961 14.768 -4.477 1.00 0.00 H new ATOM 0 HB2 ALA X 8 0.535 15.610 -4.008 1.00 0.00 H new ATOM 0 HB3 ALA X 8 0.572 14.380 -5.294 1.00 0.00 H new ATOM 146 N LYS X 9 0.274 11.627 -4.750 1.00 0.00 N ATOM 147 CA LYS X 9 -0.322 10.394 -5.266 1.00 0.00 C ATOM 148 C LYS X 9 0.328 9.137 -4.670 1.00 0.00 C ATOM 149 O LYS X 9 -0.376 8.302 -4.105 1.00 0.00 O ATOM 150 CB LYS X 9 -0.271 10.363 -6.798 1.00 0.00 C ATOM 151 CG LYS X 9 -1.223 11.352 -7.453 1.00 0.00 C ATOM 152 CD LYS X 9 -2.670 11.033 -7.105 1.00 0.00 C ATOM 153 CE LYS X 9 -3.641 11.997 -7.767 1.00 0.00 C ATOM 154 NZ LYS X 9 -3.461 13.394 -7.288 1.00 0.00 N ATOM 0 H LYS X 9 1.111 11.935 -5.245 1.00 0.00 H new ATOM 0 HA LYS X 9 -1.366 10.390 -4.954 1.00 0.00 H new ATOM 0 HB2 LYS X 9 0.746 10.578 -7.125 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -0.510 9.357 -7.142 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -0.982 12.364 -7.127 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -1.092 11.326 -8.535 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -2.902 10.014 -7.416 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -2.800 11.073 -6.024 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -3.502 11.965 -8.848 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -4.663 11.675 -7.567 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -4.246 13.983 -7.633 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -3.450 13.406 -6.248 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -2.561 13.771 -7.648 1.00 0.00 H new ATOM 168 N PRO X 10 1.666 8.963 -4.775 1.00 0.00 N ATOM 169 CA PRO X 10 2.347 7.781 -4.221 1.00 0.00 C ATOM 170 C PRO X 10 2.185 7.672 -2.705 1.00 0.00 C ATOM 171 O PRO X 10 2.157 6.575 -2.151 1.00 0.00 O ATOM 172 CB PRO X 10 3.819 7.993 -4.594 1.00 0.00 C ATOM 173 CG PRO X 10 3.791 8.971 -5.718 1.00 0.00 C ATOM 174 CD PRO X 10 2.618 9.865 -5.444 1.00 0.00 C ATOM 0 HA PRO X 10 1.930 6.855 -4.617 1.00 0.00 H new ATOM 0 HB2 PRO X 10 4.389 8.378 -3.749 1.00 0.00 H new ATOM 0 HB3 PRO X 10 4.289 7.057 -4.896 1.00 0.00 H new ATOM 0 HG2 PRO X 10 4.718 9.543 -5.763 1.00 0.00 H new ATOM 0 HG3 PRO X 10 3.682 8.464 -6.677 1.00 0.00 H new ATOM 0 HD2 PRO X 10 2.892 10.707 -4.808 1.00 0.00 H new ATOM 0 HD3 PRO X 10 2.204 10.281 -6.362 1.00 0.00 H new ATOM 182 N ALA X 11 2.052 8.818 -2.045 1.00 0.00 N ATOM 183 CA ALA X 11 1.858 8.855 -0.600 1.00 0.00 C ATOM 184 C ALA X 11 0.410 8.532 -0.238 1.00 0.00 C ATOM 185 O ALA X 11 0.059 8.429 0.939 1.00 0.00 O ATOM 186 CB ALA X 11 2.257 10.216 -0.045 1.00 0.00 C ATOM 0 H ALA X 11 2.075 9.736 -2.489 1.00 0.00 H new ATOM 0 HA ALA X 11 2.498 8.096 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA X 11 2.106 10.227 1.034 1.00 0.00 H new ATOM 0 HB2 ALA X 11 3.307 10.406 -0.267 1.00 0.00 H new ATOM 0 HB3 ALA X 11 1.643 10.991 -0.505 1.00 0.00 H new ATOM 192 N LEU X 12 -0.425 8.381 -1.259 1.00 0.00 N ATOM 193 CA LEU X 12 -1.821 8.015 -1.060 1.00 0.00 C ATOM 194 C LEU X 12 -2.085 6.644 -1.674 1.00 0.00 C ATOM 195 O LEU X 12 -3.217 6.154 -1.710 1.00 0.00 O ATOM 196 CB LEU X 12 -2.738 9.078 -1.677 1.00 0.00 C ATOM 197 CG LEU X 12 -4.224 8.943 -1.333 1.00 0.00 C ATOM 198 CD1 LEU X 12 -4.448 9.109 0.164 1.00 0.00 C ATOM 199 CD2 LEU X 12 -5.045 9.952 -2.116 1.00 0.00 C ATOM 0 H LEU X 12 -0.158 8.507 -2.235 1.00 0.00 H new ATOM 0 HA LEU X 12 -2.033 7.963 0.008 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -2.395 10.061 -1.354 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -2.629 9.043 -2.761 1.00 0.00 H new ATOM 0 HG LEU X 12 -4.552 7.942 -1.615 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.510 9.009 0.386 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -3.891 8.342 0.702 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -4.103 10.095 0.476 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -6.099 9.842 -1.859 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -4.715 10.961 -1.868 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -4.912 9.779 -3.184 1.00 0.00 H new ATOM 211 N LEU X 13 -1.014 6.031 -2.139 1.00 0.00 N ATOM 212 CA LEU X 13 -1.063 4.716 -2.751 1.00 0.00 C ATOM 213 C LEU X 13 0.125 3.899 -2.265 1.00 0.00 C ATOM 214 O LEU X 13 1.162 3.831 -2.925 1.00 0.00 O ATOM 215 CB LEU X 13 -1.047 4.834 -4.281 1.00 0.00 C ATOM 216 CG LEU X 13 -1.109 3.506 -5.044 1.00 0.00 C ATOM 217 CD1 LEU X 13 -2.422 2.788 -4.772 1.00 0.00 C ATOM 218 CD2 LEU X 13 -0.924 3.744 -6.536 1.00 0.00 C ATOM 0 H LEU X 13 -0.078 6.434 -2.103 1.00 0.00 H new ATOM 0 HA LEU X 13 -1.988 4.216 -2.464 1.00 0.00 H new ATOM 0 HB2 LEU X 13 -1.891 5.451 -4.590 1.00 0.00 H new ATOM 0 HB3 LEU X 13 -0.141 5.362 -4.578 1.00 0.00 H new ATOM 0 HG LEU X 13 -0.297 2.869 -4.693 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -2.444 1.848 -5.324 1.00 0.00 H new ATOM 0 HD12 LEU X 13 -2.511 2.584 -3.705 1.00 0.00 H new ATOM 0 HD13 LEU X 13 -3.253 3.416 -5.092 1.00 0.00 H new ATOM 0 HD21 LEU X 13 -0.970 2.792 -7.065 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -1.714 4.400 -6.900 1.00 0.00 H new ATOM 0 HD23 LEU X 13 0.045 4.210 -6.713 1.00 0.00 H new ATOM 230 N TRP X 14 -0.036 3.262 -1.115 1.00 0.00 N ATOM 231 CA TRP X 14 1.072 2.602 -0.451 1.00 0.00 C ATOM 232 C TRP X 14 1.371 1.274 -1.111 1.00 0.00 C ATOM 233 O TRP X 14 2.379 0.636 -0.812 1.00 0.00 O ATOM 234 CB TRP X 14 0.761 2.409 1.032 1.00 0.00 C ATOM 235 CG TRP X 14 0.449 3.699 1.729 1.00 0.00 C ATOM 236 CD1 TRP X 14 1.341 4.573 2.289 1.00 0.00 C ATOM 237 CD2 TRP X 14 -0.847 4.269 1.930 1.00 0.00 C ATOM 238 NE1 TRP X 14 0.675 5.645 2.826 1.00 0.00 N ATOM 239 CE2 TRP X 14 -0.667 5.484 2.618 1.00 0.00 C ATOM 240 CE3 TRP X 14 -2.144 3.874 1.590 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -1.730 6.300 2.978 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -3.201 4.688 1.951 1.00 0.00 C ATOM 243 CH2 TRP X 14 -2.987 5.890 2.635 1.00 0.00 C ATOM 0 H TRP X 14 -0.927 3.189 -0.623 1.00 0.00 H new ATOM 0 HA TRP X 14 1.956 3.233 -0.539 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -0.085 1.730 1.136 1.00 0.00 H new ATOM 0 HB3 TRP X 14 1.613 1.934 1.519 1.00 0.00 H new ATOM 0 HD1 TRP X 14 2.412 4.438 2.306 1.00 0.00 H new ATOM 0 HE1 TRP X 14 1.110 6.434 3.303 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.317 2.951 1.056 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -1.569 7.226 3.510 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -4.209 4.392 1.701 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -3.834 6.507 2.897 1.00 0.00 H new ATOM 254 N LYS X 15 0.504 0.871 -2.030 1.00 0.00 N ATOM 255 CA LYS X 15 0.699 -0.362 -2.769 1.00 0.00 C ATOM 256 C LYS X 15 1.993 -0.294 -3.573 1.00 0.00 C ATOM 257 O LYS X 15 2.771 -1.248 -3.604 1.00 0.00 O ATOM 258 CB LYS X 15 -0.481 -0.635 -3.703 1.00 0.00 C ATOM 259 CG LYS X 15 -1.792 -0.888 -2.980 1.00 0.00 C ATOM 260 CD LYS X 15 -1.683 -2.065 -2.023 1.00 0.00 C ATOM 261 CE LYS X 15 -3.039 -2.461 -1.467 1.00 0.00 C ATOM 262 NZ LYS X 15 -3.722 -1.328 -0.789 1.00 0.00 N ATOM 0 H LYS X 15 -0.342 1.383 -2.280 1.00 0.00 H new ATOM 0 HA LYS X 15 0.765 -1.180 -2.051 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -0.605 0.215 -4.373 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -0.247 -1.499 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -2.082 0.006 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.579 -1.082 -3.709 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -1.239 -2.915 -2.540 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -1.014 -1.806 -1.202 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -3.668 -2.830 -2.277 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -2.914 -3.282 -0.761 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -4.577 -1.675 -0.310 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -3.080 -0.905 -0.089 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -3.987 -0.611 -1.494 1.00 0.00 H new ATOM 276 N ALA X 16 2.232 0.854 -4.193 1.00 0.00 N ATOM 277 CA ALA X 16 3.434 1.057 -4.986 1.00 0.00 C ATOM 278 C ALA X 16 4.508 1.772 -4.172 1.00 0.00 C ATOM 279 O ALA X 16 5.569 2.102 -4.690 1.00 0.00 O ATOM 280 CB ALA X 16 3.107 1.845 -6.247 1.00 0.00 C ATOM 0 H ALA X 16 1.607 1.660 -4.161 1.00 0.00 H new ATOM 0 HA ALA X 16 3.823 0.081 -5.275 1.00 0.00 H new ATOM 0 HB1 ALA X 16 4.016 1.990 -6.831 1.00 0.00 H new ATOM 0 HB2 ALA X 16 2.377 1.295 -6.841 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.694 2.815 -5.973 1.00 0.00 H new ATOM 286 N LEU X 17 4.229 1.994 -2.895 1.00 0.00 N ATOM 287 CA LEU X 17 5.153 2.708 -2.028 1.00 0.00 C ATOM 288 C LEU X 17 5.848 1.734 -1.088 1.00 0.00 C ATOM 289 O LEU X 17 7.068 1.764 -0.942 1.00 0.00 O ATOM 290 CB LEU X 17 4.413 3.784 -1.226 1.00 0.00 C ATOM 291 CG LEU X 17 5.304 4.662 -0.342 1.00 0.00 C ATOM 292 CD1 LEU X 17 6.291 5.450 -1.192 1.00 0.00 C ATOM 293 CD2 LEU X 17 4.454 5.599 0.503 1.00 0.00 C ATOM 0 H LEU X 17 3.370 1.689 -2.437 1.00 0.00 H new ATOM 0 HA LEU X 17 5.905 3.196 -2.648 1.00 0.00 H new ATOM 0 HB2 LEU X 17 3.872 4.426 -1.921 1.00 0.00 H new ATOM 0 HB3 LEU X 17 3.668 3.298 -0.596 1.00 0.00 H new ATOM 0 HG LEU X 17 5.872 4.016 0.327 1.00 0.00 H new ATOM 0 HD11 LEU X 17 6.915 6.068 -0.546 1.00 0.00 H new ATOM 0 HD12 LEU X 17 6.921 4.759 -1.753 1.00 0.00 H new ATOM 0 HD13 LEU X 17 5.745 6.088 -1.887 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.102 6.216 1.126 1.00 0.00 H new ATOM 0 HD22 LEU X 17 3.860 6.239 -0.149 1.00 0.00 H new ATOM 0 HD23 LEU X 17 3.790 5.014 1.139 1.00 0.00 H new ATOM 305 N ALA X 18 5.067 0.851 -0.475 1.00 0.00 N ATOM 306 CA ALA X 18 5.608 -0.135 0.447 1.00 0.00 C ATOM 307 C ALA X 18 6.483 -1.134 -0.297 1.00 0.00 C ATOM 308 O ALA X 18 7.565 -1.500 0.166 1.00 0.00 O ATOM 309 CB ALA X 18 4.484 -0.848 1.187 1.00 0.00 C ATOM 0 H ALA X 18 4.056 0.800 -0.602 1.00 0.00 H new ATOM 0 HA ALA X 18 6.226 0.380 1.182 1.00 0.00 H new ATOM 0 HB1 ALA X 18 4.908 -1.582 1.872 1.00 0.00 H new ATOM 0 HB2 ALA X 18 3.900 -0.120 1.750 1.00 0.00 H new ATOM 0 HB3 ALA X 18 3.838 -1.353 0.469 1.00 0.00 H new ATOM 315 N LEU X 19 6.019 -1.547 -1.472 1.00 0.00 N ATOM 316 CA LEU X 19 6.775 -2.464 -2.317 1.00 0.00 C ATOM 317 C LEU X 19 7.954 -1.741 -2.964 1.00 0.00 C ATOM 318 O LEU X 19 8.884 -2.370 -3.465 1.00 0.00 O ATOM 319 CB LEU X 19 5.878 -3.095 -3.394 1.00 0.00 C ATOM 320 CG LEU X 19 4.980 -4.252 -2.927 1.00 0.00 C ATOM 321 CD1 LEU X 19 3.952 -3.779 -1.911 1.00 0.00 C ATOM 322 CD2 LEU X 19 4.287 -4.896 -4.119 1.00 0.00 C ATOM 0 H LEU X 19 5.121 -1.260 -1.861 1.00 0.00 H new ATOM 0 HA LEU X 19 7.157 -3.266 -1.685 1.00 0.00 H new ATOM 0 HB2 LEU X 19 5.243 -2.315 -3.813 1.00 0.00 H new ATOM 0 HB3 LEU X 19 6.514 -3.457 -4.202 1.00 0.00 H new ATOM 0 HG LEU X 19 5.614 -4.994 -2.442 1.00 0.00 H new ATOM 0 HD11 LEU X 19 3.333 -4.621 -1.601 1.00 0.00 H new ATOM 0 HD12 LEU X 19 4.463 -3.365 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU X 19 3.322 -3.012 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU X 19 3.654 -5.714 -3.774 1.00 0.00 H new ATOM 0 HD22 LEU X 19 3.674 -4.153 -4.628 1.00 0.00 H new ATOM 0 HD23 LEU X 19 5.036 -5.283 -4.810 1.00 0.00 H new ATOM 334 N LYS X 20 7.914 -0.414 -2.942 1.00 0.00 N ATOM 335 CA LYS X 20 9.024 0.388 -3.434 1.00 0.00 C ATOM 336 C LYS X 20 10.108 0.450 -2.369 1.00 0.00 C ATOM 337 O LYS X 20 11.302 0.472 -2.676 1.00 0.00 O ATOM 338 CB LYS X 20 8.553 1.797 -3.800 1.00 0.00 C ATOM 339 CG LYS X 20 9.613 2.634 -4.498 1.00 0.00 C ATOM 340 CD LYS X 20 9.053 3.963 -4.983 1.00 0.00 C ATOM 341 CE LYS X 20 7.875 3.766 -5.928 1.00 0.00 C ATOM 342 NZ LYS X 20 8.220 2.924 -7.106 1.00 0.00 N ATOM 0 H LYS X 20 7.125 0.128 -2.589 1.00 0.00 H new ATOM 0 HA LYS X 20 9.427 -0.075 -4.335 1.00 0.00 H new ATOM 0 HB2 LYS X 20 7.679 1.722 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS X 20 8.236 2.311 -2.893 1.00 0.00 H new ATOM 0 HG2 LYS X 20 10.441 2.816 -3.813 1.00 0.00 H new ATOM 0 HG3 LYS X 20 10.016 2.078 -5.345 1.00 0.00 H new ATOM 0 HD2 LYS X 20 8.737 4.559 -4.127 1.00 0.00 H new ATOM 0 HD3 LYS X 20 9.837 4.525 -5.491 1.00 0.00 H new ATOM 0 HE2 LYS X 20 7.051 3.303 -5.384 1.00 0.00 H new ATOM 0 HE3 LYS X 20 7.523 4.739 -6.272 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 7.423 2.919 -7.774 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 9.063 3.312 -7.575 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 8.415 1.952 -6.793 1.00 0.00 H new ATOM 356 N LEU X 21 9.675 0.475 -1.112 1.00 0.00 N ATOM 357 CA LEU X 21 10.588 0.403 0.020 1.00 0.00 C ATOM 358 C LEU X 21 11.234 -0.979 0.064 1.00 0.00 C ATOM 359 O LEU X 21 12.354 -1.146 0.551 1.00 0.00 O ATOM 360 CB LEU X 21 9.834 0.682 1.322 1.00 0.00 C ATOM 361 CG LEU X 21 9.157 2.053 1.399 1.00 0.00 C ATOM 362 CD1 LEU X 21 8.306 2.160 2.654 1.00 0.00 C ATOM 363 CD2 LEU X 21 10.199 3.159 1.369 1.00 0.00 C ATOM 0 H LEU X 21 8.691 0.545 -0.853 1.00 0.00 H new ATOM 0 HA LEU X 21 11.367 1.157 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU X 21 9.075 -0.089 1.457 1.00 0.00 H new ATOM 0 HB3 LEU X 21 10.532 0.591 2.154 1.00 0.00 H new ATOM 0 HG LEU X 21 8.506 2.165 0.532 1.00 0.00 H new ATOM 0 HD11 LEU X 21 7.833 3.141 2.690 1.00 0.00 H new ATOM 0 HD12 LEU X 21 7.537 1.387 2.639 1.00 0.00 H new ATOM 0 HD13 LEU X 21 8.936 2.028 3.533 1.00 0.00 H new ATOM 0 HD21 LEU X 21 9.703 4.128 1.424 1.00 0.00 H new ATOM 0 HD22 LEU X 21 10.873 3.047 2.218 1.00 0.00 H new ATOM 0 HD23 LEU X 21 10.770 3.096 0.443 1.00 0.00 H new ATOM 375 N LYS X 22 10.511 -1.966 -0.454 1.00 0.00 N ATOM 376 CA LYS X 22 11.049 -3.307 -0.637 1.00 0.00 C ATOM 377 C LYS X 22 11.887 -3.338 -1.916 1.00 0.00 C ATOM 378 O LYS X 22 11.540 -3.989 -2.901 1.00 0.00 O ATOM 379 CB LYS X 22 9.908 -4.333 -0.699 1.00 0.00 C ATOM 380 CG LYS X 22 10.372 -5.783 -0.816 1.00 0.00 C ATOM 381 CD LYS X 22 11.270 -6.184 0.341 1.00 0.00 C ATOM 382 CE LYS X 22 10.520 -6.181 1.664 1.00 0.00 C ATOM 383 NZ LYS X 22 11.431 -6.434 2.810 1.00 0.00 N ATOM 0 H LYS X 22 9.543 -1.860 -0.757 1.00 0.00 H new ATOM 0 HA LYS X 22 11.685 -3.569 0.209 1.00 0.00 H new ATOM 0 HB2 LYS X 22 9.295 -4.231 0.196 1.00 0.00 H new ATOM 0 HB3 LYS X 22 9.270 -4.098 -1.551 1.00 0.00 H new ATOM 0 HG2 LYS X 22 9.504 -6.441 -0.847 1.00 0.00 H new ATOM 0 HG3 LYS X 22 10.908 -5.918 -1.756 1.00 0.00 H new ATOM 0 HD2 LYS X 22 11.679 -7.178 0.157 1.00 0.00 H new ATOM 0 HD3 LYS X 22 12.115 -5.498 0.400 1.00 0.00 H new ATOM 0 HE2 LYS X 22 10.023 -5.220 1.799 1.00 0.00 H new ATOM 0 HE3 LYS X 22 9.741 -6.943 1.643 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 10.886 -6.425 3.696 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 11.886 -7.362 2.693 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 12.160 -5.693 2.845 1.00 0.00 H new ATOM 397 N LYS X 23 12.985 -2.604 -1.886 1.00 0.00 N ATOM 398 CA LYS X 23 13.828 -2.426 -3.051 1.00 0.00 C ATOM 399 C LYS X 23 14.912 -3.504 -3.111 1.00 0.00 C ATOM 400 O LYS X 23 14.692 -4.575 -3.677 1.00 0.00 O ATOM 401 CB LYS X 23 14.432 -1.019 -3.019 1.00 0.00 C ATOM 402 CG LYS X 23 15.429 -0.719 -4.128 1.00 0.00 C ATOM 403 CD LYS X 23 15.962 0.696 -3.997 1.00 0.00 C ATOM 404 CE LYS X 23 17.317 0.855 -4.664 1.00 0.00 C ATOM 405 NZ LYS X 23 18.335 -0.048 -4.061 1.00 0.00 N ATOM 0 H LYS X 23 13.316 -2.116 -1.054 1.00 0.00 H new ATOM 0 HA LYS X 23 13.228 -2.531 -3.955 1.00 0.00 H new ATOM 0 HB2 LYS X 23 13.622 -0.292 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS X 23 14.926 -0.875 -2.058 1.00 0.00 H new ATOM 0 HG2 LYS X 23 16.254 -1.430 -4.085 1.00 0.00 H new ATOM 0 HG3 LYS X 23 14.950 -0.845 -5.099 1.00 0.00 H new ATOM 0 HD2 LYS X 23 15.253 1.394 -4.444 1.00 0.00 H new ATOM 0 HD3 LYS X 23 16.044 0.957 -2.942 1.00 0.00 H new ATOM 0 HE2 LYS X 23 17.226 0.642 -5.729 1.00 0.00 H new ATOM 0 HE3 LYS X 23 17.648 1.889 -4.573 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 19.281 0.367 -4.180 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 18.135 -0.169 -3.048 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 18.301 -0.974 -4.534 1.00 0.00 H new ATOM 419 N ALA X 24 16.054 -3.230 -2.486 1.00 0.00 N ATOM 420 CA ALA X 24 17.193 -4.144 -2.486 1.00 0.00 C ATOM 421 C ALA X 24 18.335 -3.535 -1.684 1.00 0.00 C ATOM 422 O ALA X 24 19.465 -3.442 -2.209 1.00 0.00 O ATOM 423 CB ALA X 24 17.654 -4.462 -3.908 1.00 0.00 C ATOM 424 OXT ALA X 24 18.075 -3.084 -0.548 1.00 0.00 O ATOM 0 H ALA X 24 16.216 -2.368 -1.965 1.00 0.00 H new ATOM 0 HA ALA X 24 16.882 -5.081 -2.024 1.00 0.00 H new ATOM 0 HB1 ALA X 24 18.503 -5.145 -3.871 1.00 0.00 H new ATOM 0 HB2 ALA X 24 16.837 -4.928 -4.460 1.00 0.00 H new ATOM 0 HB3 ALA X 24 17.951 -3.541 -4.409 1.00 0.00 H new TER 430 ALA X 24