USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 335 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 HIS : no HE2:sc= 1.19 K(o=1.2,f=-4!) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 99:sc= 0.721 USER MOD Single : A 21 LYS NZ :NH3+ -161:sc=-0.00831 (180deg=-0.395) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc=-0.00306 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -158:sc= -0.188 (180deg=-0.989) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.294 USER MOD Single : A 53 GLN : amide:sc= -0.431 K(o=-0.43,f=-3.2!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.909 3.826 10.760 1.00 0.00 N ATOM 78 CA GLU A 5 1.423 3.781 10.957 1.00 0.00 C ATOM 79 C GLU A 5 0.717 3.541 9.619 1.00 0.00 C ATOM 80 O GLU A 5 0.231 2.461 9.348 1.00 0.00 O ATOM 81 CB GLU A 5 0.956 5.115 11.542 1.00 0.00 C ATOM 82 CG GLU A 5 1.366 5.200 13.014 1.00 0.00 C ATOM 83 CD GLU A 5 2.893 5.226 13.117 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.500 6.026 12.425 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.428 4.445 13.887 1.00 0.00 O ATOM 0 HA GLU A 5 1.177 2.966 11.638 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.394 5.942 10.983 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.126 5.206 11.449 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.945 6.097 13.469 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.968 4.347 13.563 1.00 0.00 H new ATOM 92 N GLU A 6 0.644 4.543 8.785 1.00 0.00 N ATOM 93 CA GLU A 6 -0.047 4.372 7.473 1.00 0.00 C ATOM 94 C GLU A 6 0.435 3.081 6.799 1.00 0.00 C ATOM 95 O GLU A 6 -0.323 2.393 6.147 1.00 0.00 O ATOM 96 CB GLU A 6 0.251 5.576 6.567 1.00 0.00 C ATOM 97 CG GLU A 6 1.731 5.972 6.680 1.00 0.00 C ATOM 98 CD GLU A 6 1.948 6.851 7.915 1.00 0.00 C ATOM 99 OE1 GLU A 6 1.621 8.025 7.847 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.437 6.336 8.907 1.00 0.00 O ATOM 0 H GLU A 6 1.032 5.471 8.954 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.122 4.309 7.639 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.011 5.330 5.533 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.381 6.418 6.849 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.351 5.078 6.747 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.041 6.508 5.783 1.00 0.00 H new ATOM 107 N LEU A 7 1.685 2.742 6.959 1.00 0.00 N ATOM 108 CA LEU A 7 2.201 1.488 6.335 1.00 0.00 C ATOM 109 C LEU A 7 1.298 0.323 6.752 1.00 0.00 C ATOM 110 O LEU A 7 0.791 -0.413 5.929 1.00 0.00 O ATOM 111 CB LEU A 7 3.631 1.233 6.836 1.00 0.00 C ATOM 112 CG LEU A 7 4.098 -0.183 6.468 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.890 -0.433 4.975 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.585 -0.321 6.803 1.00 0.00 C ATOM 0 H LEU A 7 2.370 3.276 7.493 1.00 0.00 H new ATOM 0 HA LEU A 7 2.206 1.580 5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.309 1.968 6.402 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.670 1.363 7.917 1.00 0.00 H new ATOM 0 HG LEU A 7 3.518 -0.912 7.034 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.224 -1.440 4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.832 -0.331 4.733 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.465 0.294 4.401 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.925 -1.324 6.545 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.156 0.413 6.234 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.735 -0.151 7.869 1.00 0.00 H new ATOM 126 N ALA A 8 1.109 0.150 8.033 1.00 0.00 N ATOM 127 CA ALA A 8 0.256 -0.968 8.527 1.00 0.00 C ATOM 128 C ALA A 8 -1.114 -0.933 7.841 1.00 0.00 C ATOM 129 O ALA A 8 -1.714 -1.959 7.585 1.00 0.00 O ATOM 130 CB ALA A 8 0.068 -0.827 10.039 1.00 0.00 C ATOM 0 H ALA A 8 1.512 0.739 8.762 1.00 0.00 H new ATOM 0 HA ALA A 8 0.743 -1.916 8.298 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.555 -1.642 10.406 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.040 -0.863 10.531 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.414 0.125 10.258 1.00 0.00 H new ATOM 136 N ALA A 9 -1.619 0.233 7.553 1.00 0.00 N ATOM 137 CA ALA A 9 -2.955 0.326 6.897 1.00 0.00 C ATOM 138 C ALA A 9 -2.885 -0.229 5.471 1.00 0.00 C ATOM 139 O ALA A 9 -3.827 -0.817 4.979 1.00 0.00 O ATOM 140 CB ALA A 9 -3.398 1.790 6.852 1.00 0.00 C ATOM 0 H ALA A 9 -1.165 1.127 7.743 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.673 -0.260 7.470 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.374 1.860 6.373 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.463 2.182 7.867 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.672 2.372 6.284 1.00 0.00 H new ATOM 146 N ALA A 10 -1.783 -0.043 4.800 1.00 0.00 N ATOM 147 CA ALA A 10 -1.667 -0.554 3.403 1.00 0.00 C ATOM 148 C ALA A 10 -1.601 -2.084 3.409 1.00 0.00 C ATOM 149 O ALA A 10 -2.200 -2.745 2.580 1.00 0.00 O ATOM 150 CB ALA A 10 -0.399 0.010 2.760 1.00 0.00 C ATOM 0 H ALA A 10 -0.958 0.440 5.156 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.540 -0.238 2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.312 -0.362 1.739 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.451 1.099 2.746 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.472 -0.304 3.336 1.00 0.00 H new ATOM 156 N ARG A 11 -0.879 -2.657 4.333 1.00 0.00 N ATOM 157 CA ARG A 11 -0.782 -4.142 4.380 1.00 0.00 C ATOM 158 C ARG A 11 -2.179 -4.724 4.589 1.00 0.00 C ATOM 159 O ARG A 11 -2.491 -5.805 4.129 1.00 0.00 O ATOM 160 CB ARG A 11 0.125 -4.567 5.535 1.00 0.00 C ATOM 161 CG ARG A 11 1.575 -4.212 5.205 1.00 0.00 C ATOM 162 CD ARG A 11 2.494 -4.735 6.310 1.00 0.00 C ATOM 163 NE ARG A 11 2.331 -3.894 7.529 1.00 0.00 N ATOM 164 CZ ARG A 11 2.780 -4.317 8.679 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.377 -5.475 8.760 1.00 0.00 N ATOM 166 NH2 ARG A 11 2.635 -3.582 9.747 1.00 0.00 N ATOM 0 H ARG A 11 -0.354 -2.163 5.054 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.362 -4.510 3.444 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.182 -4.068 6.454 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.033 -5.639 5.708 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.858 -4.647 4.246 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.683 -3.132 5.109 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.254 -5.774 6.537 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.531 -4.713 5.976 1.00 0.00 H new ATOM 0 HE ARG A 11 1.868 -2.987 7.465 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.492 -6.049 7.925 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.728 -5.806 9.659 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.170 -2.676 9.683 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.986 -3.913 10.646 1.00 0.00 H new ATOM 180 N ALA A 12 -3.024 -4.012 5.284 1.00 0.00 N ATOM 181 CA ALA A 12 -4.404 -4.516 5.527 1.00 0.00 C ATOM 182 C ALA A 12 -5.176 -4.537 4.208 1.00 0.00 C ATOM 183 O ALA A 12 -5.958 -5.432 3.951 1.00 0.00 O ATOM 184 CB ALA A 12 -5.114 -3.593 6.520 1.00 0.00 C ATOM 0 H ALA A 12 -2.817 -3.101 5.694 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.358 -5.525 5.937 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.125 -3.960 6.699 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.562 -3.576 7.460 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.162 -2.585 6.109 1.00 0.00 H new ATOM 190 N ALA A 13 -4.966 -3.562 3.367 1.00 0.00 N ATOM 191 CA ALA A 13 -5.694 -3.536 2.067 1.00 0.00 C ATOM 192 C ALA A 13 -5.343 -4.796 1.264 1.00 0.00 C ATOM 193 O ALA A 13 -6.154 -5.316 0.526 1.00 0.00 O ATOM 194 CB ALA A 13 -5.302 -2.283 1.279 1.00 0.00 C ATOM 0 H ALA A 13 -4.324 -2.785 3.523 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.768 -3.514 2.250 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.837 -2.268 0.329 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.561 -1.395 1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.228 -2.293 1.091 1.00 0.00 H new ATOM 200 N LEU A 14 -4.141 -5.293 1.409 1.00 0.00 N ATOM 201 CA LEU A 14 -3.748 -6.523 0.657 1.00 0.00 C ATOM 202 C LEU A 14 -4.469 -7.736 1.262 1.00 0.00 C ATOM 203 O LEU A 14 -4.826 -8.665 0.564 1.00 0.00 O ATOM 204 CB LEU A 14 -2.216 -6.703 0.740 1.00 0.00 C ATOM 205 CG LEU A 14 -1.784 -8.105 0.272 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.200 -8.326 -1.183 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.261 -8.218 0.375 1.00 0.00 C ATOM 0 H LEU A 14 -3.418 -4.902 2.013 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.034 -6.431 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.726 -5.947 0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.885 -6.543 1.766 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.264 -8.855 0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.889 -9.321 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.283 -8.239 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.724 -7.576 -1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.053 -9.208 0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.204 -7.461 -0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.046 -8.066 1.410 1.00 0.00 H new ATOM 219 N HIS A 15 -4.678 -7.739 2.551 1.00 0.00 N ATOM 220 CA HIS A 15 -5.366 -8.895 3.198 1.00 0.00 C ATOM 221 C HIS A 15 -6.865 -8.834 2.947 1.00 0.00 C ATOM 222 O HIS A 15 -7.511 -9.843 2.770 1.00 0.00 O ATOM 223 CB HIS A 15 -5.100 -8.864 4.707 1.00 0.00 C ATOM 224 CG HIS A 15 -3.681 -9.284 4.978 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.638 -8.373 5.030 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.119 -10.514 5.213 1.00 0.00 C ATOM 227 CE1 HIS A 15 -1.511 -9.063 5.288 1.00 0.00 C ATOM 228 NE2 HIS A 15 -1.747 -10.372 5.409 1.00 0.00 N ATOM 0 H HIS A 15 -4.402 -6.990 3.186 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.977 -9.819 2.770 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.274 -7.861 5.097 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.792 -9.530 5.222 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -2.711 -7.364 4.897 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.658 -11.449 5.242 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.534 -8.612 5.385 1.00 0.00 H new ATOM 236 N ASP A 16 -7.435 -7.671 2.958 1.00 0.00 N ATOM 237 CA ASP A 16 -8.905 -7.576 2.756 1.00 0.00 C ATOM 238 C ASP A 16 -9.266 -7.784 1.273 1.00 0.00 C ATOM 239 O ASP A 16 -10.314 -8.308 0.960 1.00 0.00 O ATOM 240 CB ASP A 16 -9.384 -6.197 3.274 1.00 0.00 C ATOM 241 CG ASP A 16 -10.632 -5.703 2.527 1.00 0.00 C ATOM 242 OD1 ASP A 16 -10.552 -5.531 1.321 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.639 -5.488 3.177 1.00 0.00 O ATOM 0 H ASP A 16 -6.953 -6.783 3.097 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.411 -8.362 3.316 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.603 -6.266 4.340 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.581 -5.468 3.160 1.00 0.00 H new ATOM 248 N LEU A 17 -8.433 -7.367 0.360 1.00 0.00 N ATOM 249 CA LEU A 17 -8.787 -7.539 -1.088 1.00 0.00 C ATOM 250 C LEU A 17 -8.550 -8.983 -1.558 1.00 0.00 C ATOM 251 O LEU A 17 -9.209 -9.444 -2.469 1.00 0.00 O ATOM 252 CB LEU A 17 -7.955 -6.586 -1.968 1.00 0.00 C ATOM 253 CG LEU A 17 -8.438 -5.138 -1.804 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.480 -4.207 -2.558 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.870 -4.975 -2.365 1.00 0.00 C ATOM 0 H LEU A 17 -7.534 -6.921 0.544 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.847 -7.304 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.902 -6.657 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.034 -6.885 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.453 -4.883 -0.744 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.814 -3.175 -2.448 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.475 -4.309 -2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.469 -4.474 -3.615 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.195 -3.942 -2.240 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.877 -5.231 -3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.549 -5.636 -1.827 1.00 0.00 H new ATOM 267 N MET A 18 -7.613 -9.696 -0.977 1.00 0.00 N ATOM 268 CA MET A 18 -7.342 -11.101 -1.437 1.00 0.00 C ATOM 269 C MET A 18 -7.948 -12.119 -0.469 1.00 0.00 C ATOM 270 O MET A 18 -7.880 -13.311 -0.697 1.00 0.00 O ATOM 271 CB MET A 18 -5.826 -11.310 -1.538 1.00 0.00 C ATOM 272 CG MET A 18 -5.511 -12.783 -1.820 1.00 0.00 C ATOM 273 SD MET A 18 -3.861 -12.915 -2.553 1.00 0.00 S ATOM 274 CE MET A 18 -4.359 -12.674 -4.276 1.00 0.00 C ATOM 0 H MET A 18 -7.026 -9.370 -0.209 1.00 0.00 H new ATOM 0 HA MET A 18 -7.803 -11.250 -2.413 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.418 -10.685 -2.332 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.346 -11.000 -0.610 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.558 -13.360 -0.896 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.256 -13.203 -2.496 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.480 -12.718 -4.919 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.060 -13.457 -4.565 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.838 -11.701 -4.384 1.00 0.00 H new ATOM 284 N THR A 19 -8.551 -11.676 0.602 1.00 0.00 N ATOM 285 CA THR A 19 -9.164 -12.646 1.559 1.00 0.00 C ATOM 286 C THR A 19 -10.631 -12.873 1.185 1.00 0.00 C ATOM 287 O THR A 19 -11.216 -13.884 1.522 1.00 0.00 O ATOM 288 CB THR A 19 -9.074 -12.093 2.985 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.716 -12.080 3.399 1.00 0.00 O ATOM 290 CG2 THR A 19 -9.881 -12.981 3.930 1.00 0.00 C ATOM 0 H THR A 19 -8.646 -10.693 0.855 1.00 0.00 H new ATOM 0 HA THR A 19 -8.626 -13.593 1.509 1.00 0.00 H new ATOM 0 HB THR A 19 -9.475 -11.080 3.007 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.348 -11.179 3.284 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.816 -12.587 4.944 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.924 -12.997 3.613 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.480 -13.994 3.908 1.00 0.00 H new ATOM 298 N GLY A 20 -11.236 -11.946 0.491 1.00 0.00 N ATOM 299 CA GLY A 20 -12.663 -12.127 0.102 1.00 0.00 C ATOM 300 C GLY A 20 -13.289 -10.775 -0.248 1.00 0.00 C ATOM 301 O GLY A 20 -13.891 -10.612 -1.291 1.00 0.00 O ATOM 0 H GLY A 20 -10.806 -11.076 0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.732 -12.801 -0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.215 -12.591 0.920 1.00 0.00 H new ATOM 305 N LYS A 21 -13.162 -9.803 0.616 1.00 0.00 N ATOM 306 CA LYS A 21 -13.765 -8.470 0.325 1.00 0.00 C ATOM 307 C LYS A 21 -13.360 -8.030 -1.086 1.00 0.00 C ATOM 308 O LYS A 21 -12.221 -8.166 -1.489 1.00 0.00 O ATOM 309 CB LYS A 21 -13.284 -7.440 1.356 1.00 0.00 C ATOM 310 CG LYS A 21 -13.216 -8.081 2.749 1.00 0.00 C ATOM 311 CD LYS A 21 -14.537 -8.792 3.065 1.00 0.00 C ATOM 312 CE LYS A 21 -14.637 -9.047 4.572 1.00 0.00 C ATOM 313 NZ LYS A 21 -13.404 -9.737 5.043 1.00 0.00 N ATOM 0 H LYS A 21 -12.669 -9.874 1.506 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.851 -8.542 0.385 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.302 -7.062 1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.962 -6.586 1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.392 -8.793 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.016 -7.317 3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.378 -8.183 2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.593 -9.736 2.522 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.764 -8.104 5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.514 -9.657 4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.589 -10.192 5.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.123 -10.459 4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.637 -9.043 5.150 1.00 0.00 H new ATOM 327 N ARG A 22 -14.294 -7.527 -1.848 1.00 0.00 N ATOM 328 CA ARG A 22 -13.988 -7.099 -3.248 1.00 0.00 C ATOM 329 C ARG A 22 -13.634 -5.609 -3.301 1.00 0.00 C ATOM 330 O ARG A 22 -13.161 -5.125 -4.310 1.00 0.00 O ATOM 331 CB ARG A 22 -15.212 -7.351 -4.130 1.00 0.00 C ATOM 332 CG ARG A 22 -16.461 -6.786 -3.450 1.00 0.00 C ATOM 333 CD ARG A 22 -17.618 -6.754 -4.451 1.00 0.00 C ATOM 334 NE ARG A 22 -17.310 -5.780 -5.535 1.00 0.00 N ATOM 335 CZ ARG A 22 -17.997 -5.799 -6.645 1.00 0.00 C ATOM 336 NH1 ARG A 22 -18.953 -6.674 -6.804 1.00 0.00 N ATOM 337 NH2 ARG A 22 -17.729 -4.945 -7.594 1.00 0.00 N ATOM 0 H ARG A 22 -15.263 -7.393 -1.560 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.134 -7.674 -3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.073 -6.883 -5.104 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -15.333 -8.420 -4.304 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.728 -7.399 -2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.262 -5.782 -3.076 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -17.775 -7.747 -4.873 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -18.542 -6.472 -3.946 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.562 -5.098 -5.410 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -19.162 -7.341 -6.062 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -19.491 -6.690 -7.671 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.982 -4.262 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.266 -4.961 -8.461 1.00 0.00 H new ATOM 351 N VAL A 23 -13.880 -4.869 -2.244 1.00 0.00 N ATOM 352 CA VAL A 23 -13.575 -3.395 -2.265 1.00 0.00 C ATOM 353 C VAL A 23 -12.824 -2.966 -0.995 1.00 0.00 C ATOM 354 O VAL A 23 -12.998 -3.525 0.069 1.00 0.00 O ATOM 355 CB VAL A 23 -14.895 -2.608 -2.387 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.637 -2.571 -1.045 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.596 -1.175 -2.832 1.00 0.00 C ATOM 0 H VAL A 23 -14.277 -5.217 -1.371 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.934 -3.182 -3.121 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.525 -3.108 -3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.565 -2.010 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.864 -3.588 -0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.010 -2.088 -0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.529 -0.619 -2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.952 -0.692 -2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.093 -1.192 -3.799 1.00 0.00 H new ATOM 367 N ALA A 24 -11.997 -1.958 -1.119 1.00 0.00 N ATOM 368 CA ALA A 24 -11.220 -1.441 0.048 1.00 0.00 C ATOM 369 C ALA A 24 -11.082 0.077 -0.103 1.00 0.00 C ATOM 370 O ALA A 24 -11.122 0.598 -1.199 1.00 0.00 O ATOM 371 CB ALA A 24 -9.829 -2.084 0.076 1.00 0.00 C ATOM 0 H ALA A 24 -11.825 -1.464 -1.995 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.735 -1.684 0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.269 -1.702 0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.930 -3.166 0.163 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.298 -1.842 -0.844 1.00 0.00 H new ATOM 377 N THR A 25 -10.937 0.794 0.984 1.00 0.00 N ATOM 378 CA THR A 25 -10.816 2.286 0.895 1.00 0.00 C ATOM 379 C THR A 25 -9.749 2.786 1.877 1.00 0.00 C ATOM 380 O THR A 25 -9.611 2.273 2.970 1.00 0.00 O ATOM 381 CB THR A 25 -12.162 2.911 1.273 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.597 2.374 2.514 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.201 2.604 0.193 1.00 0.00 C ATOM 0 H THR A 25 -10.897 0.413 1.929 1.00 0.00 H new ATOM 0 HA THR A 25 -10.533 2.566 -0.120 1.00 0.00 H new ATOM 0 HB THR A 25 -12.045 3.991 1.360 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.458 2.773 2.760 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.156 3.052 0.469 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.868 3.017 -0.760 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.320 1.525 0.099 1.00 0.00 H new ATOM 391 N VAL A 26 -9.007 3.802 1.506 1.00 0.00 N ATOM 392 CA VAL A 26 -7.966 4.356 2.430 1.00 0.00 C ATOM 393 C VAL A 26 -7.839 5.861 2.193 1.00 0.00 C ATOM 394 O VAL A 26 -8.342 6.389 1.222 1.00 0.00 O ATOM 395 CB VAL A 26 -6.608 3.688 2.178 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.622 2.262 2.731 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.322 3.652 0.681 1.00 0.00 C ATOM 0 H VAL A 26 -9.077 4.272 0.603 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.266 4.159 3.459 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.829 4.262 2.681 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.655 1.792 2.550 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.817 2.289 3.803 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.404 1.687 2.235 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.357 3.177 0.506 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.103 3.084 0.175 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.302 4.669 0.290 1.00 0.00 H new ATOM 529 N GLU A 34 -10.612 4.438 -4.367 1.00 0.00 N ATOM 530 CA GLU A 34 -11.031 3.007 -4.204 1.00 0.00 C ATOM 531 C GLU A 34 -10.089 2.095 -5.003 1.00 0.00 C ATOM 532 O GLU A 34 -9.448 2.515 -5.946 1.00 0.00 O ATOM 533 CB GLU A 34 -12.466 2.838 -4.727 1.00 0.00 C ATOM 534 CG GLU A 34 -13.343 4.011 -4.258 1.00 0.00 C ATOM 535 CD GLU A 34 -14.819 3.605 -4.301 1.00 0.00 C ATOM 536 OE1 GLU A 34 -15.377 3.588 -5.386 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.364 3.317 -3.249 1.00 0.00 O ATOM 0 HA GLU A 34 -10.986 2.735 -3.149 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.461 2.791 -5.816 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.883 1.897 -4.369 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.066 4.302 -3.245 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.176 4.879 -4.896 1.00 0.00 H new ATOM 544 N PHE A 35 -10.009 0.845 -4.625 1.00 0.00 N ATOM 545 CA PHE A 35 -9.122 -0.125 -5.342 1.00 0.00 C ATOM 546 C PHE A 35 -9.864 -1.455 -5.480 1.00 0.00 C ATOM 547 O PHE A 35 -10.481 -1.930 -4.546 1.00 0.00 O ATOM 548 CB PHE A 35 -7.848 -0.331 -4.516 1.00 0.00 C ATOM 549 CG PHE A 35 -6.868 0.790 -4.788 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.297 0.916 -6.057 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.524 1.696 -3.774 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.381 1.941 -6.318 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.608 2.724 -4.036 1.00 0.00 C ATOM 554 CZ PHE A 35 -5.036 2.845 -5.308 1.00 0.00 C ATOM 0 H PHE A 35 -10.526 0.449 -3.840 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.860 0.254 -6.330 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.094 -0.361 -3.454 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.394 -1.290 -4.765 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.563 0.220 -6.839 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.964 1.602 -2.792 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.940 2.034 -7.300 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.343 3.423 -3.256 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.329 3.636 -5.509 1.00 0.00 H new ATOM 564 N THR A 36 -9.804 -2.059 -6.641 1.00 0.00 N ATOM 565 CA THR A 36 -10.498 -3.367 -6.864 1.00 0.00 C ATOM 566 C THR A 36 -9.462 -4.433 -7.215 1.00 0.00 C ATOM 567 O THR A 36 -8.406 -4.139 -7.740 1.00 0.00 O ATOM 568 CB THR A 36 -11.488 -3.223 -8.024 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.873 -2.500 -9.082 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.730 -2.473 -7.545 1.00 0.00 C ATOM 0 H THR A 36 -9.300 -1.699 -7.451 1.00 0.00 H new ATOM 0 HA THR A 36 -11.033 -3.658 -5.960 1.00 0.00 H new ATOM 0 HB THR A 36 -11.778 -4.211 -8.380 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.504 -2.408 -9.826 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.434 -2.371 -8.371 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.200 -3.029 -6.734 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.443 -1.484 -7.188 1.00 0.00 H new ATOM 578 N ALA A 37 -9.753 -5.668 -6.926 1.00 0.00 N ATOM 579 CA ALA A 37 -8.785 -6.755 -7.238 1.00 0.00 C ATOM 580 C ALA A 37 -8.226 -6.591 -8.660 1.00 0.00 C ATOM 581 O ALA A 37 -7.210 -7.166 -8.998 1.00 0.00 O ATOM 582 CB ALA A 37 -9.488 -8.109 -7.125 1.00 0.00 C ATOM 0 H ALA A 37 -10.621 -5.973 -6.486 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.960 -6.702 -6.528 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.781 -8.906 -7.353 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.867 -8.239 -6.111 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.318 -8.148 -7.830 1.00 0.00 H new ATOM 588 N THR A 38 -8.878 -5.833 -9.503 1.00 0.00 N ATOM 589 CA THR A 38 -8.372 -5.670 -10.895 1.00 0.00 C ATOM 590 C THR A 38 -7.074 -4.855 -10.905 1.00 0.00 C ATOM 591 O THR A 38 -6.291 -4.959 -11.830 1.00 0.00 O ATOM 592 CB THR A 38 -9.430 -4.951 -11.735 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.709 -5.507 -11.459 1.00 0.00 O ATOM 594 CG2 THR A 38 -9.108 -5.120 -13.220 1.00 0.00 C ATOM 0 H THR A 38 -9.735 -5.323 -9.288 1.00 0.00 H new ATOM 0 HA THR A 38 -8.169 -6.656 -11.313 1.00 0.00 H new ATOM 0 HB THR A 38 -9.433 -3.890 -11.486 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.388 -5.047 -11.995 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.863 -4.607 -13.817 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.127 -4.693 -13.431 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.104 -6.180 -13.473 1.00 0.00 H new ATOM 602 N SER A 39 -6.834 -4.042 -9.898 1.00 0.00 N ATOM 603 CA SER A 39 -5.576 -3.219 -9.872 1.00 0.00 C ATOM 604 C SER A 39 -4.671 -3.679 -8.723 1.00 0.00 C ATOM 605 O SER A 39 -3.753 -2.990 -8.331 1.00 0.00 O ATOM 606 CB SER A 39 -5.941 -1.747 -9.679 1.00 0.00 C ATOM 607 OG SER A 39 -6.557 -1.576 -8.409 1.00 0.00 O ATOM 0 H SER A 39 -7.452 -3.913 -9.097 1.00 0.00 H new ATOM 0 HA SER A 39 -5.043 -3.346 -10.814 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.047 -1.127 -9.748 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.617 -1.422 -10.470 1.00 0.00 H new ATOM 0 HG SER A 39 -7.192 -0.831 -8.451 1.00 0.00 H new ATOM 613 N VAL A 40 -4.917 -4.841 -8.186 1.00 0.00 N ATOM 614 CA VAL A 40 -4.066 -5.346 -7.066 1.00 0.00 C ATOM 615 C VAL A 40 -2.581 -5.215 -7.448 1.00 0.00 C ATOM 616 O VAL A 40 -1.699 -5.354 -6.618 1.00 0.00 O ATOM 617 CB VAL A 40 -4.437 -6.819 -6.782 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.086 -7.703 -7.983 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.689 -7.337 -5.548 1.00 0.00 C ATOM 0 H VAL A 40 -5.671 -5.466 -8.473 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.238 -4.759 -6.164 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.511 -6.862 -6.599 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.354 -8.737 -7.765 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.638 -7.362 -8.859 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.016 -7.640 -8.181 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.964 -8.376 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.615 -7.271 -5.720 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.956 -6.733 -4.681 1.00 0.00 H new ATOM 629 N SER A 41 -2.294 -4.942 -8.697 1.00 0.00 N ATOM 630 CA SER A 41 -0.870 -4.810 -9.125 1.00 0.00 C ATOM 631 C SER A 41 -0.356 -3.391 -8.857 1.00 0.00 C ATOM 632 O SER A 41 0.674 -3.205 -8.236 1.00 0.00 O ATOM 633 CB SER A 41 -0.765 -5.109 -10.621 1.00 0.00 C ATOM 634 OG SER A 41 -1.242 -6.423 -10.871 1.00 0.00 O ATOM 0 H SER A 41 -2.984 -4.805 -9.436 1.00 0.00 H new ATOM 0 HA SER A 41 -0.265 -5.516 -8.556 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.347 -4.384 -11.190 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.270 -5.016 -10.950 1.00 0.00 H new ATOM 0 HG SER A 41 -1.178 -6.618 -11.829 1.00 0.00 H new ATOM 640 N ASP A 42 -1.047 -2.385 -9.324 1.00 0.00 N ATOM 641 CA ASP A 42 -0.560 -0.996 -9.090 1.00 0.00 C ATOM 642 C ASP A 42 -0.466 -0.735 -7.586 1.00 0.00 C ATOM 643 O ASP A 42 0.306 0.094 -7.144 1.00 0.00 O ATOM 644 CB ASP A 42 -1.496 0.022 -9.752 1.00 0.00 C ATOM 645 CG ASP A 42 -2.844 0.062 -9.029 1.00 0.00 C ATOM 646 OD1 ASP A 42 -3.055 -0.761 -8.157 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.645 0.919 -9.363 1.00 0.00 O ATOM 0 H ASP A 42 -1.917 -2.463 -9.851 1.00 0.00 H new ATOM 0 HA ASP A 42 0.429 -0.886 -9.536 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.038 1.011 -9.734 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.646 -0.241 -10.799 1.00 0.00 H new ATOM 652 N LEU A 43 -1.223 -1.441 -6.788 1.00 0.00 N ATOM 653 CA LEU A 43 -1.132 -1.222 -5.321 1.00 0.00 C ATOM 654 C LEU A 43 0.170 -1.853 -4.824 1.00 0.00 C ATOM 655 O LEU A 43 0.867 -1.291 -4.003 1.00 0.00 O ATOM 656 CB LEU A 43 -2.332 -1.867 -4.618 1.00 0.00 C ATOM 657 CG LEU A 43 -2.308 -1.545 -3.103 1.00 0.00 C ATOM 658 CD1 LEU A 43 -3.023 -0.214 -2.832 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.013 -2.663 -2.325 1.00 0.00 C ATOM 0 H LEU A 43 -1.892 -2.151 -7.087 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.140 -0.155 -5.099 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.259 -1.502 -5.059 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.312 -2.947 -4.767 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.270 -1.468 -2.779 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.999 0.001 -1.764 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.520 0.586 -3.374 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.059 -0.283 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.994 -2.433 -1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.047 -2.744 -2.660 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.500 -3.608 -2.501 1.00 0.00 H new ATOM 671 N LYS A 44 0.510 -3.017 -5.317 1.00 0.00 N ATOM 672 CA LYS A 44 1.778 -3.664 -4.867 1.00 0.00 C ATOM 673 C LYS A 44 2.925 -2.654 -5.008 1.00 0.00 C ATOM 674 O LYS A 44 3.836 -2.619 -4.206 1.00 0.00 O ATOM 675 CB LYS A 44 2.062 -4.907 -5.738 1.00 0.00 C ATOM 676 CG LYS A 44 1.507 -6.168 -5.065 1.00 0.00 C ATOM 677 CD LYS A 44 1.757 -7.377 -5.969 1.00 0.00 C ATOM 678 CE LYS A 44 1.165 -8.634 -5.326 1.00 0.00 C ATOM 679 NZ LYS A 44 1.485 -8.649 -3.871 1.00 0.00 N ATOM 0 H LYS A 44 -0.030 -3.542 -6.005 1.00 0.00 H new ATOM 0 HA LYS A 44 1.689 -3.975 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.608 -4.782 -6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.136 -5.012 -5.894 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.986 -6.318 -4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.439 -6.054 -4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.306 -7.211 -6.947 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.827 -7.508 -6.129 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.085 -8.655 -5.471 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.569 -9.525 -5.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.428 -9.624 -3.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.447 -8.282 -3.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.804 -8.052 -3.360 1.00 0.00 H new ATOM 693 N LYS A 45 2.885 -1.833 -6.022 1.00 0.00 N ATOM 694 CA LYS A 45 3.974 -0.830 -6.211 1.00 0.00 C ATOM 695 C LYS A 45 3.893 0.230 -5.108 1.00 0.00 C ATOM 696 O LYS A 45 4.891 0.635 -4.548 1.00 0.00 O ATOM 697 CB LYS A 45 3.816 -0.159 -7.577 1.00 0.00 C ATOM 698 CG LYS A 45 4.068 -1.186 -8.682 1.00 0.00 C ATOM 699 CD LYS A 45 4.095 -0.482 -10.040 1.00 0.00 C ATOM 700 CE LYS A 45 4.401 -1.502 -11.139 1.00 0.00 C ATOM 701 NZ LYS A 45 4.403 -0.818 -12.463 1.00 0.00 N ATOM 0 H LYS A 45 2.148 -1.813 -6.727 1.00 0.00 H new ATOM 0 HA LYS A 45 4.941 -1.331 -6.161 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.814 0.258 -7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.517 0.670 -7.670 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.014 -1.698 -8.508 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.287 -1.946 -8.671 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.135 -0.002 -10.232 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.850 0.304 -10.039 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.369 -1.969 -10.957 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.656 -2.298 -11.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.611 -1.510 -13.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.470 -0.392 -12.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.130 -0.074 -12.468 1.00 0.00 H new ATOM 715 N TYR A 46 2.710 0.681 -4.795 1.00 0.00 N ATOM 716 CA TYR A 46 2.553 1.716 -3.731 1.00 0.00 C ATOM 717 C TYR A 46 3.150 1.196 -2.418 1.00 0.00 C ATOM 718 O TYR A 46 3.627 1.956 -1.598 1.00 0.00 O ATOM 719 CB TYR A 46 1.059 2.002 -3.553 1.00 0.00 C ATOM 720 CG TYR A 46 0.814 2.891 -2.348 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.411 4.155 -2.274 1.00 0.00 C ATOM 722 CD2 TYR A 46 -0.027 2.454 -1.312 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.171 4.981 -1.169 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.265 3.281 -0.206 1.00 0.00 C ATOM 725 CZ TYR A 46 0.334 4.544 -0.135 1.00 0.00 C ATOM 726 OH TYR A 46 0.100 5.358 0.954 1.00 0.00 O ATOM 0 H TYR A 46 1.840 0.376 -5.232 1.00 0.00 H new ATOM 0 HA TYR A 46 3.074 2.631 -4.012 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.668 2.483 -4.450 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.517 1.064 -3.433 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.057 4.494 -3.070 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.491 1.480 -1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.632 5.956 -1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.911 2.944 0.591 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.503 4.904 1.578 1.00 0.00 H new ATOM 736 N ILE A 47 3.135 -0.095 -2.217 1.00 0.00 N ATOM 737 CA ILE A 47 3.709 -0.661 -0.961 1.00 0.00 C ATOM 738 C ILE A 47 5.234 -0.720 -1.083 1.00 0.00 C ATOM 739 O ILE A 47 5.952 -0.547 -0.117 1.00 0.00 O ATOM 740 CB ILE A 47 3.146 -2.070 -0.725 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.658 -1.967 -0.372 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.893 -2.738 0.434 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.033 -3.364 -0.362 1.00 0.00 C ATOM 0 H ILE A 47 2.751 -0.781 -2.867 1.00 0.00 H new ATOM 0 HA ILE A 47 3.440 -0.026 -0.117 1.00 0.00 H new ATOM 0 HB ILE A 47 3.273 -2.666 -1.629 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.537 -1.497 0.604 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.145 -1.334 -1.096 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.491 -3.738 0.598 1.00 0.00 H new ATOM 0 HG22 ILE A 47 4.953 -2.809 0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.768 -2.143 1.339 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.025 -3.288 -0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.140 -3.818 -1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.538 -3.983 0.379 1.00 0.00 H new ATOM 755 N ALA A 48 5.735 -0.961 -2.264 1.00 0.00 N ATOM 756 CA ALA A 48 7.211 -1.031 -2.449 1.00 0.00 C ATOM 757 C ALA A 48 7.814 0.378 -2.393 1.00 0.00 C ATOM 758 O ALA A 48 8.884 0.586 -1.854 1.00 0.00 O ATOM 759 CB ALA A 48 7.520 -1.659 -3.810 1.00 0.00 C ATOM 0 H ALA A 48 5.185 -1.113 -3.109 1.00 0.00 H new ATOM 0 HA ALA A 48 7.644 -1.638 -1.653 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.600 -1.712 -3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.099 -2.664 -3.851 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.082 -1.049 -4.600 1.00 0.00 H new ATOM 765 N GLU A 49 7.143 1.344 -2.960 1.00 0.00 N ATOM 766 CA GLU A 49 7.687 2.732 -2.957 1.00 0.00 C ATOM 767 C GLU A 49 7.716 3.296 -1.533 1.00 0.00 C ATOM 768 O GLU A 49 8.603 4.050 -1.183 1.00 0.00 O ATOM 769 CB GLU A 49 6.817 3.624 -3.848 1.00 0.00 C ATOM 770 CG GLU A 49 7.401 5.038 -3.883 1.00 0.00 C ATOM 771 CD GLU A 49 6.625 5.886 -4.892 1.00 0.00 C ATOM 772 OE1 GLU A 49 6.042 5.309 -5.796 1.00 0.00 O ATOM 773 OE2 GLU A 49 6.625 7.097 -4.744 1.00 0.00 O ATOM 0 H GLU A 49 6.242 1.232 -3.425 1.00 0.00 H new ATOM 0 HA GLU A 49 8.706 2.710 -3.343 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.771 3.213 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.796 3.650 -3.467 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.345 5.490 -2.893 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.455 5.001 -4.158 1.00 0.00 H new ATOM 780 N LEU A 50 6.769 2.948 -0.701 1.00 0.00 N ATOM 781 CA LEU A 50 6.796 3.498 0.694 1.00 0.00 C ATOM 782 C LEU A 50 7.926 2.831 1.482 1.00 0.00 C ATOM 783 O LEU A 50 8.528 3.439 2.343 1.00 0.00 O ATOM 784 CB LEU A 50 5.455 3.278 1.430 1.00 0.00 C ATOM 785 CG LEU A 50 4.370 4.239 0.899 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.031 3.927 1.597 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.767 5.709 1.176 1.00 0.00 C ATOM 0 H LEU A 50 5.993 2.322 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 50 6.964 4.573 0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.129 2.246 1.298 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.593 3.435 2.500 1.00 0.00 H new ATOM 0 HG LEU A 50 4.270 4.101 -0.178 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.261 4.603 1.226 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.742 2.897 1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.142 4.060 2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.991 6.373 0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.879 5.860 2.250 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.711 5.931 0.678 1.00 0.00 H new ATOM 799 N GLU A 51 8.234 1.592 1.199 1.00 0.00 N ATOM 800 CA GLU A 51 9.337 0.929 1.949 1.00 0.00 C ATOM 801 C GLU A 51 10.662 1.624 1.614 1.00 0.00 C ATOM 802 O GLU A 51 11.571 1.661 2.419 1.00 0.00 O ATOM 803 CB GLU A 51 9.418 -0.561 1.578 1.00 0.00 C ATOM 804 CG GLU A 51 8.320 -1.336 2.309 1.00 0.00 C ATOM 805 CD GLU A 51 8.646 -1.405 3.802 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.789 -1.682 4.127 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.747 -1.180 4.596 1.00 0.00 O ATOM 0 H GLU A 51 7.776 1.019 0.491 1.00 0.00 H new ATOM 0 HA GLU A 51 9.141 1.007 3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.307 -0.684 0.501 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.397 -0.959 1.845 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.356 -0.849 2.159 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.236 -2.342 1.898 1.00 0.00 H new ATOM 814 N VAL A 52 10.782 2.181 0.434 1.00 0.00 N ATOM 815 CA VAL A 52 12.051 2.872 0.063 1.00 0.00 C ATOM 816 C VAL A 52 12.056 4.293 0.638 1.00 0.00 C ATOM 817 O VAL A 52 13.095 4.901 0.797 1.00 0.00 O ATOM 818 CB VAL A 52 12.175 2.940 -1.464 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.390 3.790 -1.844 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.349 1.528 -2.031 1.00 0.00 C ATOM 0 H VAL A 52 10.058 2.186 -0.284 1.00 0.00 H new ATOM 0 HA VAL A 52 12.893 2.314 0.472 1.00 0.00 H new ATOM 0 HB VAL A 52 11.272 3.389 -1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.476 3.837 -2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.268 4.797 -1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.292 3.342 -1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.437 1.580 -3.116 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.250 1.077 -1.615 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.484 0.920 -1.766 1.00 0.00 H new ATOM 830 N GLN A 53 10.905 4.830 0.951 1.00 0.00 N ATOM 831 CA GLN A 53 10.851 6.213 1.515 1.00 0.00 C ATOM 832 C GLN A 53 10.909 6.127 3.039 1.00 0.00 C ATOM 833 O GLN A 53 11.029 7.123 3.723 1.00 0.00 O ATOM 834 CB GLN A 53 9.548 6.897 1.083 1.00 0.00 C ATOM 835 CG GLN A 53 9.597 7.183 -0.419 1.00 0.00 C ATOM 836 CD GLN A 53 8.341 7.952 -0.833 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.656 7.567 -1.759 1.00 0.00 O ATOM 838 NE2 GLN A 53 8.007 9.033 -0.182 1.00 0.00 N ATOM 0 H GLN A 53 10.001 4.371 0.841 1.00 0.00 H new ATOM 0 HA GLN A 53 11.695 6.796 1.146 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.695 6.259 1.315 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.411 7.826 1.637 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.488 7.763 -0.661 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.664 6.248 -0.976 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.581 9.358 0.596 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.172 9.553 -0.451 1.00 0.00 H new ATOM 847 N THR A 54 10.818 4.933 3.569 1.00 0.00 N ATOM 848 CA THR A 54 10.858 4.735 5.050 1.00 0.00 C ATOM 849 C THR A 54 12.000 3.762 5.382 1.00 0.00 C ATOM 850 O THR A 54 12.514 3.743 6.482 1.00 0.00 O ATOM 851 CB THR A 54 9.479 4.187 5.495 1.00 0.00 C ATOM 852 OG1 THR A 54 8.778 5.213 6.183 1.00 0.00 O ATOM 853 CG2 THR A 54 9.610 2.968 6.420 1.00 0.00 C ATOM 0 H THR A 54 10.716 4.074 3.029 1.00 0.00 H new ATOM 0 HA THR A 54 11.048 5.667 5.582 1.00 0.00 H new ATOM 0 HB THR A 54 8.940 3.871 4.601 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.903 4.877 6.468 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.617 2.619 6.705 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.139 2.170 5.898 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.167 3.248 7.314 1.00 0.00 H new