USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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 6 LYS NZ :NH3+ -179:sc= 0.774 (180deg=0.754) USER MOD Single : A 9 LYS NZ :NH3+ 161:sc= -0.0483 (180deg=-0.332) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 148:sc= 0.45 USER MOD Single : A 16 LYS NZ :NH3+ 140:sc= 1.3 (180deg=1.02) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= -0.0455 (180deg=-0.253) USER MOD Single : A 31 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.107) USER MOD Single : A 34 LYS NZ :NH3+ -148:sc= 0.948 (180deg=-0.0379!) USER MOD Single : A 37 LYS NZ :NH3+ 175:sc= 0.073 (180deg=0.0669) USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= 1.28 (180deg=1.22) USER MOD Single : A 46 THR OG1 : rot -71:sc= -1.67! USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 0.775 K(o=0.77,f=-3.3!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 33:sc= 0.452 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -2.348 3.768 3.750 1.00 0.00 N ATOM 72 CA LYS A 6 -2.108 4.260 5.095 1.00 0.00 C ATOM 73 C LYS A 6 -0.630 4.597 5.301 1.00 0.00 C ATOM 74 O LYS A 6 0.241 3.860 4.825 1.00 0.00 O ATOM 75 CB LYS A 6 -2.633 3.246 6.135 1.00 0.00 C ATOM 76 CG LYS A 6 -2.412 1.798 5.745 1.00 0.00 C ATOM 77 CD LYS A 6 -2.983 0.845 6.751 1.00 0.00 C ATOM 78 CE LYS A 6 -2.942 -0.586 6.231 1.00 0.00 C ATOM 79 NZ LYS A 6 -3.860 -0.809 5.061 1.00 0.00 N ATOM 0 HA LYS A 6 -2.660 5.189 5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.143 3.434 7.091 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.700 3.413 6.285 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.868 1.612 4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.343 1.612 5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.421 0.914 7.682 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.012 1.124 6.978 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.921 -0.832 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.215 -1.268 7.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.804 -1.803 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.837 -0.586 5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.575 -0.192 4.274 1.00 0.00 H new ATOM 93 N PRO A 7 -0.328 5.728 5.965 1.00 0.00 N ATOM 94 CA PRO A 7 1.049 6.168 6.205 1.00 0.00 C ATOM 95 C PRO A 7 1.899 5.158 6.981 1.00 0.00 C ATOM 96 O PRO A 7 1.413 4.474 7.915 1.00 0.00 O ATOM 97 CB PRO A 7 0.907 7.476 6.992 1.00 0.00 C ATOM 98 CG PRO A 7 -0.503 7.508 7.474 1.00 0.00 C ATOM 99 CD PRO A 7 -1.309 6.685 6.513 1.00 0.00 C ATOM 0 HA PRO A 7 1.576 6.286 5.258 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.607 7.508 7.827 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.124 8.338 6.361 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.575 7.104 8.484 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.875 8.532 7.513 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.130 6.173 7.015 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.749 7.301 5.729 1.00 0.00 H new ATOM 107 N VAL A 8 3.142 5.056 6.572 1.00 0.00 N ATOM 108 CA VAL A 8 4.108 4.189 7.187 1.00 0.00 C ATOM 109 C VAL A 8 5.440 4.953 7.283 1.00 0.00 C ATOM 110 O VAL A 8 5.690 5.867 6.479 1.00 0.00 O ATOM 111 CB VAL A 8 4.287 2.855 6.370 1.00 0.00 C ATOM 112 CG1 VAL A 8 4.889 3.095 4.995 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.084 1.813 7.151 1.00 0.00 C ATOM 0 H VAL A 8 3.514 5.587 5.785 1.00 0.00 H new ATOM 0 HA VAL A 8 3.763 3.905 8.181 1.00 0.00 H new ATOM 0 HB VAL A 8 3.286 2.453 6.213 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.992 2.144 4.472 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.237 3.755 4.423 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.870 3.558 5.103 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.185 0.908 6.552 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.074 2.208 7.380 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.564 1.578 8.079 1.00 0.00 H new ATOM 123 N LYS A 9 6.242 4.631 8.272 1.00 0.00 N ATOM 124 CA LYS A 9 7.544 5.241 8.454 1.00 0.00 C ATOM 125 C LYS A 9 8.483 4.630 7.401 1.00 0.00 C ATOM 126 O LYS A 9 8.842 3.444 7.480 1.00 0.00 O ATOM 127 CB LYS A 9 8.001 4.946 9.907 1.00 0.00 C ATOM 128 CG LYS A 9 9.208 5.715 10.464 1.00 0.00 C ATOM 129 CD LYS A 9 10.529 5.316 9.838 1.00 0.00 C ATOM 130 CE LYS A 9 11.696 5.940 10.582 1.00 0.00 C ATOM 131 NZ LYS A 9 11.847 5.400 11.956 1.00 0.00 N ATOM 0 H LYS A 9 6.010 3.934 8.979 1.00 0.00 H new ATOM 0 HA LYS A 9 7.537 6.323 8.319 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.154 5.135 10.566 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.226 3.882 9.975 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.050 6.782 10.308 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.264 5.555 11.541 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.626 4.230 9.847 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.550 5.629 8.794 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.615 5.764 10.023 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.555 7.020 10.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.807 5.597 12.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.152 5.852 12.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.687 4.372 11.945 1.00 0.00 H new ATOM 145 N VAL A 10 8.849 5.421 6.423 1.00 0.00 N ATOM 146 CA VAL A 10 9.621 4.944 5.295 1.00 0.00 C ATOM 147 C VAL A 10 10.774 5.914 4.978 1.00 0.00 C ATOM 148 O VAL A 10 10.703 7.101 5.318 1.00 0.00 O ATOM 149 CB VAL A 10 8.676 4.786 4.059 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.070 6.116 3.629 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.353 4.097 2.895 1.00 0.00 C ATOM 0 H VAL A 10 8.622 6.415 6.383 1.00 0.00 H new ATOM 0 HA VAL A 10 10.059 3.976 5.540 1.00 0.00 H new ATOM 0 HB VAL A 10 7.861 4.140 4.385 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.421 5.959 2.768 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.488 6.533 4.451 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.867 6.809 3.361 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.652 4.013 2.064 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.220 4.679 2.582 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.676 3.101 3.199 1.00 0.00 H new ATOM 161 N LYS A 11 11.841 5.397 4.388 1.00 0.00 N ATOM 162 CA LYS A 11 12.951 6.222 3.972 1.00 0.00 C ATOM 163 C LYS A 11 12.709 6.736 2.565 1.00 0.00 C ATOM 164 O LYS A 11 12.280 5.985 1.676 1.00 0.00 O ATOM 165 CB LYS A 11 14.298 5.482 4.096 1.00 0.00 C ATOM 166 CG LYS A 11 14.472 4.247 3.227 1.00 0.00 C ATOM 167 CD LYS A 11 15.745 3.493 3.602 1.00 0.00 C ATOM 168 CE LYS A 11 15.638 2.869 4.998 1.00 0.00 C ATOM 169 NZ LYS A 11 16.897 2.245 5.438 1.00 0.00 N ATOM 0 H LYS A 11 11.956 4.403 4.188 1.00 0.00 H new ATOM 0 HA LYS A 11 13.016 7.078 4.643 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.097 6.184 3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.433 5.189 5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.609 3.592 3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.513 4.539 2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.936 2.711 2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.595 4.174 3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.348 3.638 5.714 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.846 2.120 4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.770 1.839 6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.163 1.492 4.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.649 2.963 5.467 1.00 0.00 H new ATOM 183 N THR A 12 12.947 7.997 2.378 1.00 0.00 N ATOM 184 CA THR A 12 12.687 8.652 1.136 1.00 0.00 C ATOM 185 C THR A 12 14.007 8.841 0.363 1.00 0.00 C ATOM 186 O THR A 12 15.092 8.574 0.918 1.00 0.00 O ATOM 187 CB THR A 12 12.026 10.030 1.410 1.00 0.00 C ATOM 188 OG1 THR A 12 12.963 10.947 1.976 1.00 0.00 O ATOM 189 CG2 THR A 12 10.851 9.895 2.360 1.00 0.00 C ATOM 0 H THR A 12 13.334 8.609 3.096 1.00 0.00 H new ATOM 0 HA THR A 12 12.011 8.044 0.535 1.00 0.00 H new ATOM 0 HB THR A 12 11.677 10.409 0.450 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.744 11.858 1.688 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.408 10.876 2.533 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.104 9.232 1.923 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.195 9.480 3.307 1.00 0.00 H new ATOM 197 N PRO A 13 13.962 9.311 -0.919 1.00 0.00 N ATOM 198 CA PRO A 13 15.164 9.554 -1.722 1.00 0.00 C ATOM 199 C PRO A 13 15.951 10.767 -1.217 1.00 0.00 C ATOM 200 O PRO A 13 17.093 11.003 -1.636 1.00 0.00 O ATOM 201 CB PRO A 13 14.624 9.835 -3.134 1.00 0.00 C ATOM 202 CG PRO A 13 13.191 9.449 -3.093 1.00 0.00 C ATOM 203 CD PRO A 13 12.756 9.622 -1.681 1.00 0.00 C ATOM 0 HA PRO A 13 15.851 8.709 -1.679 1.00 0.00 H new ATOM 0 HB2 PRO A 13 14.740 10.886 -3.397 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.165 9.257 -3.884 1.00 0.00 H new ATOM 0 HG2 PRO A 13 12.600 10.074 -3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.056 8.418 -3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.409 10.637 -1.488 1.00 0.00 H new ATOM 0 HD3 PRO A 13 11.935 8.951 -1.427 1.00 0.00 H new ATOM 211 N ALA A 14 15.337 11.520 -0.306 1.00 0.00 N ATOM 212 CA ALA A 14 15.953 12.688 0.300 1.00 0.00 C ATOM 213 C ALA A 14 16.959 12.262 1.371 1.00 0.00 C ATOM 214 O ALA A 14 17.667 13.089 1.945 1.00 0.00 O ATOM 215 CB ALA A 14 14.890 13.596 0.896 1.00 0.00 C ATOM 0 H ALA A 14 14.393 11.332 0.031 1.00 0.00 H new ATOM 0 HA ALA A 14 16.486 13.243 -0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.366 14.467 1.346 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.207 13.921 0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.333 13.052 1.659 1.00 0.00 H new ATOM 221 N GLY A 15 17.004 10.964 1.638 1.00 0.00 N ATOM 222 CA GLY A 15 17.944 10.423 2.587 1.00 0.00 C ATOM 223 C GLY A 15 17.471 10.586 3.998 1.00 0.00 C ATOM 224 O GLY A 15 18.268 10.773 4.921 1.00 0.00 O ATOM 0 H GLY A 15 16.394 10.271 1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.103 9.365 2.378 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.907 10.920 2.467 1.00 0.00 H new ATOM 228 N LYS A 16 16.187 10.511 4.179 1.00 0.00 N ATOM 229 CA LYS A 16 15.593 10.682 5.472 1.00 0.00 C ATOM 230 C LYS A 16 14.438 9.739 5.608 1.00 0.00 C ATOM 231 O LYS A 16 14.016 9.141 4.623 1.00 0.00 O ATOM 232 CB LYS A 16 15.136 12.132 5.657 1.00 0.00 C ATOM 233 CG LYS A 16 14.134 12.601 4.615 1.00 0.00 C ATOM 234 CD LYS A 16 13.838 14.080 4.748 1.00 0.00 C ATOM 235 CE LYS A 16 13.150 14.403 6.062 1.00 0.00 C ATOM 236 NZ LYS A 16 12.989 15.850 6.233 1.00 0.00 N ATOM 0 H LYS A 16 15.518 10.329 3.431 1.00 0.00 H new ATOM 0 HA LYS A 16 16.328 10.460 6.246 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.693 12.239 6.647 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.009 12.784 5.627 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.523 12.396 3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.209 12.034 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.768 14.644 4.677 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.207 14.400 3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.174 13.919 6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.733 13.999 6.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.057 16.049 6.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.734 16.210 6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.061 16.319 5.308 1.00 0.00 H new ATOM 250 N GLU A 17 13.939 9.606 6.794 1.00 0.00 N ATOM 251 CA GLU A 17 12.831 8.737 7.064 1.00 0.00 C ATOM 252 C GLU A 17 11.689 9.542 7.625 1.00 0.00 C ATOM 253 O GLU A 17 11.879 10.348 8.540 1.00 0.00 O ATOM 254 CB GLU A 17 13.249 7.623 8.016 1.00 0.00 C ATOM 255 CG GLU A 17 14.262 6.668 7.418 1.00 0.00 C ATOM 256 CD GLU A 17 14.792 5.662 8.398 1.00 0.00 C ATOM 257 OE1 GLU A 17 15.798 5.955 9.064 1.00 0.00 O ATOM 258 OE2 GLU A 17 14.214 4.553 8.524 1.00 0.00 O ATOM 0 H GLU A 17 14.290 10.101 7.614 1.00 0.00 H new ATOM 0 HA GLU A 17 12.500 8.268 6.137 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.668 8.066 8.920 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.365 7.061 8.317 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.802 6.141 6.582 1.00 0.00 H new ATOM 0 HG3 GLU A 17 15.095 7.242 7.013 1.00 0.00 H new ATOM 265 N ALA A 18 10.528 9.350 7.071 1.00 0.00 N ATOM 266 CA ALA A 18 9.347 10.066 7.471 1.00 0.00 C ATOM 267 C ALA A 18 8.149 9.180 7.259 1.00 0.00 C ATOM 268 O ALA A 18 8.253 8.149 6.597 1.00 0.00 O ATOM 269 CB ALA A 18 9.206 11.354 6.659 1.00 0.00 C ATOM 0 H ALA A 18 10.370 8.682 6.317 1.00 0.00 H new ATOM 0 HA ALA A 18 9.421 10.337 8.524 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.308 11.885 6.973 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.078 11.986 6.825 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.132 11.110 5.599 1.00 0.00 H new ATOM 275 N GLU A 19 7.043 9.539 7.834 1.00 0.00 N ATOM 276 CA GLU A 19 5.837 8.790 7.646 1.00 0.00 C ATOM 277 C GLU A 19 5.102 9.298 6.433 1.00 0.00 C ATOM 278 O GLU A 19 4.591 10.421 6.419 1.00 0.00 O ATOM 279 CB GLU A 19 4.952 8.835 8.876 1.00 0.00 C ATOM 280 CG GLU A 19 5.595 8.224 10.099 1.00 0.00 C ATOM 281 CD GLU A 19 4.652 8.157 11.250 1.00 0.00 C ATOM 282 OE1 GLU A 19 3.825 7.232 11.287 1.00 0.00 O ATOM 283 OE2 GLU A 19 4.727 9.001 12.159 1.00 0.00 O ATOM 0 H GLU A 19 6.949 10.352 8.442 1.00 0.00 H new ATOM 0 HA GLU A 19 6.106 7.746 7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.693 9.872 9.090 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.020 8.311 8.664 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.948 7.221 9.860 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.469 8.811 10.380 1.00 0.00 H new ATOM 290 N LEU A 20 5.073 8.494 5.420 1.00 0.00 N ATOM 291 CA LEU A 20 4.433 8.840 4.182 1.00 0.00 C ATOM 292 C LEU A 20 3.374 7.827 3.859 1.00 0.00 C ATOM 293 O LEU A 20 3.454 6.675 4.291 1.00 0.00 O ATOM 294 CB LEU A 20 5.447 8.915 3.035 1.00 0.00 C ATOM 295 CG LEU A 20 6.450 10.070 3.064 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.398 9.952 1.890 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.732 11.403 2.992 1.00 0.00 C ATOM 0 H LEU A 20 5.497 7.566 5.424 1.00 0.00 H new ATOM 0 HA LEU A 20 3.977 9.824 4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.008 7.981 3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.894 8.971 2.098 1.00 0.00 H new ATOM 0 HG LEU A 20 7.008 10.018 3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.111 10.776 1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.935 9.006 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.831 9.989 0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.463 12.212 3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.158 11.458 2.067 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.058 11.500 3.843 1.00 0.00 H new ATOM 309 N VAL A 21 2.380 8.256 3.143 1.00 0.00 N ATOM 310 CA VAL A 21 1.319 7.395 2.731 1.00 0.00 C ATOM 311 C VAL A 21 1.538 6.966 1.277 1.00 0.00 C ATOM 312 O VAL A 21 1.754 7.811 0.394 1.00 0.00 O ATOM 313 CB VAL A 21 -0.070 8.081 2.936 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.188 9.383 2.160 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.217 7.141 2.605 1.00 0.00 C ATOM 0 H VAL A 21 2.283 9.221 2.827 1.00 0.00 H new ATOM 0 HA VAL A 21 1.322 6.500 3.353 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.139 8.329 3.995 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.170 9.823 2.334 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.584 10.076 2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.063 9.185 1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.165 7.655 2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.141 6.827 1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.169 6.266 3.253 1.00 0.00 H new ATOM 325 N PRO A 22 1.572 5.657 1.020 1.00 0.00 N ATOM 326 CA PRO A 22 1.740 5.150 -0.320 1.00 0.00 C ATOM 327 C PRO A 22 0.495 5.413 -1.142 1.00 0.00 C ATOM 328 O PRO A 22 -0.607 5.151 -0.704 1.00 0.00 O ATOM 329 CB PRO A 22 1.969 3.650 -0.135 1.00 0.00 C ATOM 330 CG PRO A 22 1.377 3.324 1.189 1.00 0.00 C ATOM 331 CD PRO A 22 1.453 4.574 2.016 1.00 0.00 C ATOM 0 HA PRO A 22 2.564 5.627 -0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.492 3.078 -0.931 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.031 3.408 -0.161 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.344 2.994 1.080 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.922 2.510 1.667 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.564 4.697 2.635 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.310 4.555 2.689 1.00 0.00 H new ATOM 339 N GLU A 23 0.692 5.938 -2.310 1.00 0.00 N ATOM 340 CA GLU A 23 -0.374 6.293 -3.211 1.00 0.00 C ATOM 341 C GLU A 23 -0.976 5.023 -3.799 1.00 0.00 C ATOM 342 O GLU A 23 -2.180 4.922 -4.027 1.00 0.00 O ATOM 343 CB GLU A 23 0.204 7.175 -4.321 1.00 0.00 C ATOM 344 CG GLU A 23 -0.827 7.785 -5.236 1.00 0.00 C ATOM 345 CD GLU A 23 -1.791 8.660 -4.484 1.00 0.00 C ATOM 346 OE1 GLU A 23 -1.455 9.838 -4.198 1.00 0.00 O ATOM 347 OE2 GLU A 23 -2.878 8.199 -4.138 1.00 0.00 O ATOM 0 H GLU A 23 1.621 6.139 -2.679 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.157 6.839 -2.685 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.786 7.976 -3.865 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.894 6.580 -4.918 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.328 8.372 -6.006 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.376 6.993 -5.745 1.00 0.00 H new ATOM 354 N LYS A 24 -0.125 4.056 -3.999 1.00 0.00 N ATOM 355 CA LYS A 24 -0.496 2.795 -4.558 1.00 0.00 C ATOM 356 C LYS A 24 0.339 1.728 -3.895 1.00 0.00 C ATOM 357 O LYS A 24 1.496 1.985 -3.561 1.00 0.00 O ATOM 358 CB LYS A 24 -0.251 2.814 -6.073 1.00 0.00 C ATOM 359 CG LYS A 24 -0.591 1.511 -6.788 1.00 0.00 C ATOM 360 CD LYS A 24 -0.377 1.611 -8.290 1.00 0.00 C ATOM 361 CE LYS A 24 -1.289 2.651 -8.922 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.717 2.411 -8.614 1.00 0.00 N ATOM 0 H LYS A 24 0.867 4.128 -3.771 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.553 2.591 -4.388 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.840 3.619 -6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.797 3.050 -6.255 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.025 0.706 -6.387 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.629 1.248 -6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.663 1.868 -8.493 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.561 0.639 -8.749 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.005 3.642 -8.568 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.147 2.646 -10.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.310 2.987 -9.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.938 1.405 -8.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.908 2.673 -7.626 1.00 0.00 H new ATOM 376 N VAL A 25 -0.243 0.571 -3.676 1.00 0.00 N ATOM 377 CA VAL A 25 0.444 -0.550 -3.056 1.00 0.00 C ATOM 378 C VAL A 25 0.247 -1.805 -3.897 1.00 0.00 C ATOM 379 O VAL A 25 -0.839 -2.023 -4.458 1.00 0.00 O ATOM 380 CB VAL A 25 -0.043 -0.815 -1.591 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.329 0.337 -0.675 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.554 -1.052 -1.538 1.00 0.00 C ATOM 0 H VAL A 25 -1.213 0.375 -3.923 1.00 0.00 H new ATOM 0 HA VAL A 25 1.502 -0.293 -3.006 1.00 0.00 H new ATOM 0 HB VAL A 25 0.460 -1.717 -1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.021 0.126 0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.412 0.459 -0.665 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.136 1.254 -1.036 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.858 -1.233 -0.507 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.074 -0.174 -1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.808 -1.919 -2.148 1.00 0.00 H new ATOM 392 N TRP A 26 1.285 -2.592 -4.032 1.00 0.00 N ATOM 393 CA TRP A 26 1.212 -3.829 -4.771 1.00 0.00 C ATOM 394 C TRP A 26 2.136 -4.870 -4.173 1.00 0.00 C ATOM 395 O TRP A 26 3.174 -4.538 -3.584 1.00 0.00 O ATOM 396 CB TRP A 26 1.443 -3.627 -6.295 1.00 0.00 C ATOM 397 CG TRP A 26 2.759 -3.000 -6.709 1.00 0.00 C ATOM 398 CD1 TRP A 26 3.828 -3.637 -7.258 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.122 -1.614 -6.634 1.00 0.00 C ATOM 400 NE1 TRP A 26 4.832 -2.739 -7.523 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.417 -1.489 -7.151 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.478 -0.475 -6.177 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.068 -0.260 -7.228 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.121 0.736 -6.249 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.401 0.838 -6.772 1.00 0.00 C ATOM 0 H TRP A 26 2.203 -2.394 -3.634 1.00 0.00 H new ATOM 0 HA TRP A 26 0.194 -4.207 -4.679 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.361 -4.598 -6.783 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.634 -3.007 -6.682 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.880 -4.697 -7.457 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.739 -2.966 -7.931 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.480 -0.539 -5.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.065 -0.180 -7.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.621 1.624 -5.892 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.879 1.806 -6.819 1.00 0.00 H new ATOM 416 N ALA A 27 1.737 -6.112 -4.273 1.00 0.00 N ATOM 417 CA ALA A 27 2.490 -7.197 -3.715 1.00 0.00 C ATOM 418 C ALA A 27 3.204 -7.970 -4.798 1.00 0.00 C ATOM 419 O ALA A 27 2.605 -8.359 -5.815 1.00 0.00 O ATOM 420 CB ALA A 27 1.585 -8.125 -2.920 1.00 0.00 C ATOM 0 H ALA A 27 0.879 -6.396 -4.745 1.00 0.00 H new ATOM 0 HA ALA A 27 3.237 -6.776 -3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.176 -8.942 -2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.115 -7.568 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.814 -8.531 -3.575 1.00 0.00 H new ATOM 426 N LEU A 28 4.464 -8.176 -4.588 1.00 0.00 N ATOM 427 CA LEU A 28 5.288 -8.944 -5.467 1.00 0.00 C ATOM 428 C LEU A 28 5.549 -10.250 -4.796 1.00 0.00 C ATOM 429 O LEU A 28 6.491 -10.378 -4.014 1.00 0.00 O ATOM 430 CB LEU A 28 6.637 -8.251 -5.779 1.00 0.00 C ATOM 431 CG LEU A 28 6.604 -6.955 -6.600 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.001 -5.807 -5.816 1.00 0.00 C ATOM 433 CD2 LEU A 28 7.998 -6.601 -7.081 1.00 0.00 C ATOM 0 H LEU A 28 4.963 -7.805 -3.779 1.00 0.00 H new ATOM 0 HA LEU A 28 4.771 -9.065 -6.419 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.129 -8.034 -4.831 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.266 -8.967 -6.308 1.00 0.00 H new ATOM 0 HG LEU A 28 5.965 -7.127 -7.466 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.996 -4.908 -6.433 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.979 -6.058 -5.532 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.594 -5.628 -4.919 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.959 -5.680 -7.662 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.655 -6.461 -6.222 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.383 -7.407 -7.705 1.00 0.00 H new ATOM 445 N ALA A 29 4.695 -11.196 -5.029 1.00 0.00 N ATOM 446 CA ALA A 29 4.834 -12.478 -4.413 1.00 0.00 C ATOM 447 C ALA A 29 5.010 -13.558 -5.454 1.00 0.00 C ATOM 448 O ALA A 29 4.027 -14.158 -5.921 1.00 0.00 O ATOM 449 CB ALA A 29 3.664 -12.784 -3.486 1.00 0.00 C ATOM 0 H ALA A 29 3.888 -11.104 -5.646 1.00 0.00 H new ATOM 0 HA ALA A 29 5.734 -12.455 -3.798 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.804 -13.767 -3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.614 -12.029 -2.701 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.736 -12.776 -4.057 1.00 0.00 H new ATOM 455 N PRO A 30 6.244 -13.767 -5.914 1.00 0.00 N ATOM 456 CA PRO A 30 6.546 -14.826 -6.835 1.00 0.00 C ATOM 457 C PRO A 30 6.557 -16.127 -6.070 1.00 0.00 C ATOM 458 O PRO A 30 7.233 -16.227 -5.031 1.00 0.00 O ATOM 459 CB PRO A 30 7.959 -14.491 -7.346 1.00 0.00 C ATOM 460 CG PRO A 30 8.276 -13.138 -6.798 1.00 0.00 C ATOM 461 CD PRO A 30 7.448 -12.995 -5.572 1.00 0.00 C ATOM 0 HA PRO A 30 5.831 -14.919 -7.652 1.00 0.00 H new ATOM 0 HB2 PRO A 30 8.684 -15.231 -7.006 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.991 -14.490 -8.436 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.337 -13.049 -6.566 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.041 -12.358 -7.522 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.952 -13.396 -4.692 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.215 -11.952 -5.358 1.00 0.00 H new ATOM 469 N LYS A 31 5.781 -17.083 -6.525 1.00 0.00 N ATOM 470 CA LYS A 31 5.693 -18.373 -5.882 1.00 0.00 C ATOM 471 C LYS A 31 7.082 -19.016 -5.908 1.00 0.00 C ATOM 472 O LYS A 31 7.573 -19.426 -6.970 1.00 0.00 O ATOM 473 CB LYS A 31 4.632 -19.242 -6.610 1.00 0.00 C ATOM 474 CG LYS A 31 4.111 -20.470 -5.842 1.00 0.00 C ATOM 475 CD LYS A 31 5.157 -21.552 -5.651 1.00 0.00 C ATOM 476 CE LYS A 31 4.622 -22.701 -4.824 1.00 0.00 C ATOM 477 NZ LYS A 31 3.502 -23.395 -5.476 1.00 0.00 N ATOM 0 H LYS A 31 5.192 -16.988 -7.352 1.00 0.00 H new ATOM 0 HA LYS A 31 5.375 -18.277 -4.844 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.781 -18.607 -6.857 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.059 -19.584 -7.553 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.747 -20.151 -4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.259 -20.889 -6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.481 -21.922 -6.624 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.035 -21.129 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.425 -23.413 -4.636 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.296 -22.325 -3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.285 -24.269 -4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.666 -22.777 -5.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.762 -23.631 -6.455 1.00 0.00 H new ATOM 491 N GLY A 32 7.724 -19.039 -4.763 1.00 0.00 N ATOM 492 CA GLY A 32 9.059 -19.564 -4.670 1.00 0.00 C ATOM 493 C GLY A 32 10.025 -18.545 -4.099 1.00 0.00 C ATOM 494 O GLY A 32 11.146 -18.876 -3.748 1.00 0.00 O ATOM 0 H GLY A 32 7.338 -18.698 -3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.057 -20.455 -4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.398 -19.872 -5.659 1.00 0.00 H new ATOM 498 N ARG A 33 9.599 -17.305 -4.023 1.00 0.00 N ATOM 499 CA ARG A 33 10.418 -16.244 -3.450 1.00 0.00 C ATOM 500 C ARG A 33 9.923 -15.849 -2.064 1.00 0.00 C ATOM 501 O ARG A 33 9.030 -16.494 -1.507 1.00 0.00 O ATOM 502 CB ARG A 33 10.486 -15.002 -4.360 1.00 0.00 C ATOM 503 CG ARG A 33 11.602 -15.008 -5.407 1.00 0.00 C ATOM 504 CD ARG A 33 11.424 -16.060 -6.481 1.00 0.00 C ATOM 505 NE ARG A 33 12.548 -16.042 -7.425 1.00 0.00 N ATOM 506 CZ ARG A 33 12.497 -15.588 -8.690 1.00 0.00 C ATOM 507 NH1 ARG A 33 11.364 -15.079 -9.181 1.00 0.00 N ATOM 508 NH2 ARG A 33 13.583 -15.636 -9.451 1.00 0.00 N ATOM 0 H ARG A 33 8.684 -16.998 -4.352 1.00 0.00 H new ATOM 0 HA ARG A 33 11.427 -16.648 -3.361 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.531 -14.898 -4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.607 -14.120 -3.731 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.652 -14.026 -5.878 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.557 -15.170 -4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.346 -17.045 -6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.491 -15.884 -7.017 1.00 0.00 H new ATOM 0 HE ARG A 33 13.442 -16.404 -7.094 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.530 -15.033 -8.596 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.333 -14.737 -10.141 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.452 -16.016 -9.076 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.549 -15.293 -10.411 1.00 0.00 H new ATOM 522 N LYS A 34 10.515 -14.800 -1.521 1.00 0.00 N ATOM 523 CA LYS A 34 10.188 -14.287 -0.199 1.00 0.00 C ATOM 524 C LYS A 34 8.803 -13.645 -0.265 1.00 0.00 C ATOM 525 O LYS A 34 7.911 -13.960 0.530 1.00 0.00 O ATOM 526 CB LYS A 34 11.258 -13.241 0.190 1.00 0.00 C ATOM 527 CG LYS A 34 11.504 -12.991 1.684 1.00 0.00 C ATOM 528 CD LYS A 34 10.313 -12.441 2.436 1.00 0.00 C ATOM 529 CE LYS A 34 10.731 -12.073 3.843 1.00 0.00 C ATOM 530 NZ LYS A 34 9.601 -11.670 4.693 1.00 0.00 N ATOM 0 H LYS A 34 11.249 -14.271 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 34 10.177 -15.081 0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.203 -13.546 -0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.980 -12.291 -0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 34 11.810 -13.928 2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.337 -12.295 1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.918 -11.565 1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.514 -13.182 2.465 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.236 -12.924 4.300 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.454 -11.258 3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.920 -10.958 5.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.848 -11.265 4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.234 -12.501 5.200 1.00 0.00 H new ATOM 544 N GLY A 35 8.624 -12.790 -1.241 1.00 0.00 N ATOM 545 CA GLY A 35 7.362 -12.120 -1.416 1.00 0.00 C ATOM 546 C GLY A 35 7.365 -10.799 -0.711 1.00 0.00 C ATOM 547 O GLY A 35 7.234 -10.739 0.515 1.00 0.00 O ATOM 0 H GLY A 35 9.338 -12.542 -1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.167 -11.971 -2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.556 -12.743 -1.028 1.00 0.00 H new ATOM 551 N VAL A 36 7.508 -9.749 -1.463 1.00 0.00 N ATOM 552 CA VAL A 36 7.640 -8.425 -0.908 1.00 0.00 C ATOM 553 C VAL A 36 6.469 -7.536 -1.286 1.00 0.00 C ATOM 554 O VAL A 36 5.675 -7.866 -2.176 1.00 0.00 O ATOM 555 CB VAL A 36 8.976 -7.753 -1.330 1.00 0.00 C ATOM 556 CG1 VAL A 36 10.162 -8.520 -0.759 1.00 0.00 C ATOM 557 CG2 VAL A 36 9.089 -7.658 -2.853 1.00 0.00 C ATOM 0 H VAL A 36 7.537 -9.781 -2.482 1.00 0.00 H new ATOM 0 HA VAL A 36 7.644 -8.544 0.175 1.00 0.00 H new ATOM 0 HB VAL A 36 8.985 -6.741 -0.926 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.090 -8.036 -1.064 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.099 -8.530 0.329 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.147 -9.544 -1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.034 -7.184 -3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.051 -8.659 -3.284 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.262 -7.064 -3.243 1.00 0.00 H new ATOM 567 N LYS A 37 6.351 -6.447 -0.598 1.00 0.00 N ATOM 568 CA LYS A 37 5.323 -5.470 -0.843 1.00 0.00 C ATOM 569 C LYS A 37 5.975 -4.179 -1.239 1.00 0.00 C ATOM 570 O LYS A 37 7.012 -3.829 -0.686 1.00 0.00 O ATOM 571 CB LYS A 37 4.503 -5.250 0.425 1.00 0.00 C ATOM 572 CG LYS A 37 3.729 -6.462 0.882 1.00 0.00 C ATOM 573 CD LYS A 37 3.035 -6.207 2.201 1.00 0.00 C ATOM 574 CE LYS A 37 2.160 -7.381 2.600 1.00 0.00 C ATOM 575 NZ LYS A 37 2.920 -8.643 2.726 1.00 0.00 N ATOM 0 H LYS A 37 6.977 -6.200 0.168 1.00 0.00 H new ATOM 0 HA LYS A 37 4.664 -5.821 -1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.172 -4.937 1.227 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.805 -4.431 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.991 -6.731 0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.405 -7.311 0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.779 -6.025 2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.426 -5.306 2.126 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.672 -7.159 3.549 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.371 -7.509 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.292 -9.392 3.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.294 -8.917 1.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.709 -8.508 3.390 1.00 0.00 H new ATOM 589 N ILE A 38 5.410 -3.489 -2.188 1.00 0.00 N ATOM 590 CA ILE A 38 5.943 -2.215 -2.611 1.00 0.00 C ATOM 591 C ILE A 38 4.829 -1.190 -2.666 1.00 0.00 C ATOM 592 O ILE A 38 3.703 -1.499 -3.067 1.00 0.00 O ATOM 593 CB ILE A 38 6.672 -2.294 -4.002 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.865 -3.262 -3.937 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.152 -0.915 -4.448 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.653 -3.383 -5.229 1.00 0.00 C ATOM 0 H ILE A 38 4.573 -3.786 -2.690 1.00 0.00 H new ATOM 0 HA ILE A 38 6.692 -1.916 -1.877 1.00 0.00 H new ATOM 0 HB ILE A 38 5.952 -2.666 -4.731 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.539 -2.934 -3.145 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.499 -4.250 -3.656 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.653 -0.998 -5.413 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.298 -0.244 -4.539 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.849 -0.516 -3.711 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.474 -4.086 -5.090 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.998 -3.743 -6.022 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.053 -2.407 -5.504 1.00 0.00 H new ATOM 608 N GLY A 39 5.128 -0.010 -2.211 1.00 0.00 N ATOM 609 CA GLY A 39 4.201 1.066 -2.262 1.00 0.00 C ATOM 610 C GLY A 39 4.840 2.253 -2.909 1.00 0.00 C ATOM 611 O GLY A 39 6.048 2.460 -2.771 1.00 0.00 O ATOM 0 H GLY A 39 6.028 0.228 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.314 0.768 -2.822 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.871 1.322 -1.255 1.00 0.00 H new ATOM 615 N LEU A 40 4.072 3.000 -3.637 1.00 0.00 N ATOM 616 CA LEU A 40 4.568 4.176 -4.301 1.00 0.00 C ATOM 617 C LEU A 40 4.322 5.381 -3.429 1.00 0.00 C ATOM 618 O LEU A 40 3.197 5.660 -3.065 1.00 0.00 O ATOM 619 CB LEU A 40 3.887 4.359 -5.652 1.00 0.00 C ATOM 620 CG LEU A 40 4.346 5.559 -6.474 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.779 5.385 -6.932 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.438 5.777 -7.647 1.00 0.00 C ATOM 0 H LEU A 40 3.081 2.816 -3.792 1.00 0.00 H new ATOM 0 HA LEU A 40 5.638 4.062 -4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.046 3.457 -6.242 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.813 4.446 -5.487 1.00 0.00 H new ATOM 0 HG LEU A 40 4.300 6.442 -5.837 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.082 6.254 -7.516 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.429 5.287 -6.063 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.858 4.489 -7.547 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.784 6.638 -8.220 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.446 4.892 -8.283 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.424 5.961 -7.293 1.00 0.00 H new ATOM 634 N PHE A 41 5.356 6.067 -3.096 1.00 0.00 N ATOM 635 CA PHE A 41 5.278 7.213 -2.227 1.00 0.00 C ATOM 636 C PHE A 41 5.652 8.455 -2.990 1.00 0.00 C ATOM 637 O PHE A 41 6.105 8.376 -4.116 1.00 0.00 O ATOM 638 CB PHE A 41 6.258 7.064 -1.070 1.00 0.00 C ATOM 639 CG PHE A 41 6.017 5.906 -0.157 1.00 0.00 C ATOM 640 CD1 PHE A 41 6.608 4.677 -0.399 1.00 0.00 C ATOM 641 CD2 PHE A 41 5.217 6.048 0.950 1.00 0.00 C ATOM 642 CE1 PHE A 41 6.394 3.616 0.452 1.00 0.00 C ATOM 643 CE2 PHE A 41 5.003 4.996 1.804 1.00 0.00 C ATOM 644 CZ PHE A 41 5.590 3.778 1.556 1.00 0.00 C ATOM 0 H PHE A 41 6.300 5.854 -3.418 1.00 0.00 H new ATOM 0 HA PHE A 41 4.258 7.286 -1.849 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.264 6.975 -1.480 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.234 7.979 -0.479 1.00 0.00 H new ATOM 0 HD1 PHE A 41 7.243 4.550 -1.263 1.00 0.00 H new ATOM 0 HD2 PHE A 41 4.750 7.001 1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.856 2.660 0.253 1.00 0.00 H new ATOM 0 HE2 PHE A 41 4.373 5.125 2.672 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.420 2.949 2.227 1.00 0.00 H new ATOM 654 N LYS A 42 5.484 9.584 -2.366 1.00 0.00 N ATOM 655 CA LYS A 42 5.888 10.846 -2.921 1.00 0.00 C ATOM 656 C LYS A 42 6.682 11.564 -1.862 1.00 0.00 C ATOM 657 O LYS A 42 6.156 11.841 -0.781 1.00 0.00 O ATOM 658 CB LYS A 42 4.670 11.691 -3.327 1.00 0.00 C ATOM 659 CG LYS A 42 5.015 13.064 -3.912 1.00 0.00 C ATOM 660 CD LYS A 42 3.758 13.879 -4.182 1.00 0.00 C ATOM 661 CE LYS A 42 4.073 15.300 -4.656 1.00 0.00 C ATOM 662 NZ LYS A 42 4.725 15.346 -5.988 1.00 0.00 N ATOM 0 H LYS A 42 5.056 9.657 -1.443 1.00 0.00 H new ATOM 0 HA LYS A 42 6.483 10.685 -3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.086 11.134 -4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.034 11.832 -2.453 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.661 13.605 -3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.575 12.937 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.155 13.373 -4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.157 13.927 -3.274 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.149 15.876 -4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.722 15.783 -3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.727 16.325 -6.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.704 15.005 -5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.201 14.741 -6.652 1.00 0.00 H new ATOM 676 N ASP A 43 7.940 11.805 -2.135 1.00 0.00 N ATOM 677 CA ASP A 43 8.800 12.512 -1.198 1.00 0.00 C ATOM 678 C ASP A 43 8.381 13.971 -1.145 1.00 0.00 C ATOM 679 O ASP A 43 8.200 14.596 -2.181 1.00 0.00 O ATOM 680 CB ASP A 43 10.267 12.390 -1.606 1.00 0.00 C ATOM 681 CG ASP A 43 11.202 13.199 -0.721 1.00 0.00 C ATOM 682 OD1 ASP A 43 11.421 14.379 -1.031 1.00 0.00 O ATOM 683 OD2 ASP A 43 11.737 12.663 0.253 1.00 0.00 O ATOM 0 H ASP A 43 8.400 11.523 -3.001 1.00 0.00 H new ATOM 0 HA ASP A 43 8.694 12.066 -0.209 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.561 11.341 -1.572 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.379 12.719 -2.639 1.00 0.00 H new ATOM 688 N PRO A 44 8.189 14.526 0.045 1.00 0.00 N ATOM 689 CA PRO A 44 7.702 15.894 0.202 1.00 0.00 C ATOM 690 C PRO A 44 8.707 16.989 -0.211 1.00 0.00 C ATOM 691 O PRO A 44 8.301 18.105 -0.590 1.00 0.00 O ATOM 692 CB PRO A 44 7.391 15.997 1.700 1.00 0.00 C ATOM 693 CG PRO A 44 8.248 14.959 2.345 1.00 0.00 C ATOM 694 CD PRO A 44 8.401 13.854 1.343 1.00 0.00 C ATOM 0 HA PRO A 44 6.849 16.068 -0.454 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.620 16.991 2.083 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.335 15.815 1.897 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.219 15.372 2.619 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.788 14.591 3.262 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.388 13.396 1.400 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.672 13.061 1.507 1.00 0.00 H new ATOM 702 N GLU A 45 9.982 16.694 -0.177 1.00 0.00 N ATOM 703 CA GLU A 45 10.985 17.714 -0.414 1.00 0.00 C ATOM 704 C GLU A 45 11.500 17.729 -1.838 1.00 0.00 C ATOM 705 O GLU A 45 11.744 18.800 -2.406 1.00 0.00 O ATOM 706 CB GLU A 45 12.086 17.628 0.620 1.00 0.00 C ATOM 707 CG GLU A 45 11.571 17.977 2.006 1.00 0.00 C ATOM 708 CD GLU A 45 12.585 17.801 3.085 1.00 0.00 C ATOM 709 OE1 GLU A 45 13.658 18.433 3.025 1.00 0.00 O ATOM 710 OE2 GLU A 45 12.330 17.030 4.024 1.00 0.00 O ATOM 0 H GLU A 45 10.354 15.763 0.011 1.00 0.00 H new ATOM 0 HA GLU A 45 10.500 18.682 -0.293 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.503 16.621 0.628 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.896 18.306 0.349 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.229 19.012 2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.704 17.355 2.229 1.00 0.00 H new ATOM 717 N THR A 46 11.655 16.583 -2.416 1.00 0.00 N ATOM 718 CA THR A 46 12.043 16.496 -3.798 1.00 0.00 C ATOM 719 C THR A 46 10.789 16.550 -4.668 1.00 0.00 C ATOM 720 O THR A 46 10.769 17.164 -5.749 1.00 0.00 O ATOM 721 CB THR A 46 12.836 15.199 -4.081 1.00 0.00 C ATOM 722 OG1 THR A 46 12.100 14.077 -3.601 1.00 0.00 O ATOM 723 CG2 THR A 46 14.198 15.228 -3.414 1.00 0.00 C ATOM 0 H THR A 46 11.519 15.684 -1.954 1.00 0.00 H new ATOM 0 HA THR A 46 12.697 17.336 -4.034 1.00 0.00 H new ATOM 0 HB THR A 46 12.983 15.120 -5.158 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.115 14.071 -2.621 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.730 14.302 -3.632 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.771 16.074 -3.794 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.073 15.329 -2.336 1.00 0.00 H new ATOM 731 N GLY A 47 9.737 15.929 -4.173 1.00 0.00 N ATOM 732 CA GLY A 47 8.484 15.905 -4.856 1.00 0.00 C ATOM 733 C GLY A 47 8.336 14.701 -5.742 1.00 0.00 C ATOM 734 O GLY A 47 7.291 14.502 -6.358 1.00 0.00 O ATOM 0 H GLY A 47 9.739 15.430 -3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.675 15.916 -4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.384 16.809 -5.457 1.00 0.00 H new ATOM 738 N LYS A 48 9.344 13.876 -5.773 1.00 0.00 N ATOM 739 CA LYS A 48 9.356 12.754 -6.671 1.00 0.00 C ATOM 740 C LYS A 48 8.633 11.551 -6.076 1.00 0.00 C ATOM 741 O LYS A 48 8.666 11.315 -4.852 1.00 0.00 O ATOM 742 CB LYS A 48 10.803 12.390 -7.052 1.00 0.00 C ATOM 743 CG LYS A 48 11.658 11.890 -5.888 1.00 0.00 C ATOM 744 CD LYS A 48 13.120 11.685 -6.275 1.00 0.00 C ATOM 745 CE LYS A 48 13.279 10.712 -7.432 1.00 0.00 C ATOM 746 NZ LYS A 48 14.700 10.412 -7.706 1.00 0.00 N ATOM 0 H LYS A 48 10.173 13.959 -5.184 1.00 0.00 H new ATOM 0 HA LYS A 48 8.818 13.042 -7.574 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.780 11.622 -7.825 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.282 13.267 -7.488 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.601 12.605 -5.067 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.249 10.949 -5.520 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.560 12.645 -6.547 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.673 11.314 -5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 48 12.750 9.787 -7.204 1.00 0.00 H new ATOM 0 HE3 LYS A 48 12.817 11.132 -8.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 14.767 9.745 -8.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.200 11.291 -7.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.134 9.988 -6.861 1.00 0.00 H new ATOM 760 N TYR A 49 7.956 10.822 -6.929 1.00 0.00 N ATOM 761 CA TYR A 49 7.315 9.594 -6.550 1.00 0.00 C ATOM 762 C TYR A 49 8.324 8.478 -6.605 1.00 0.00 C ATOM 763 O TYR A 49 9.033 8.322 -7.611 1.00 0.00 O ATOM 764 CB TYR A 49 6.124 9.263 -7.460 1.00 0.00 C ATOM 765 CG TYR A 49 4.862 10.050 -7.185 1.00 0.00 C ATOM 766 CD1 TYR A 49 4.641 11.299 -7.746 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.876 9.520 -6.364 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.473 11.995 -7.493 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.713 10.205 -6.105 1.00 0.00 C ATOM 770 CZ TYR A 49 2.513 11.439 -6.670 1.00 0.00 C ATOM 771 OH TYR A 49 1.345 12.127 -6.404 1.00 0.00 O ATOM 0 H TYR A 49 7.835 11.069 -7.911 1.00 0.00 H new ATOM 0 HA TYR A 49 6.929 9.709 -5.537 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.420 9.433 -8.495 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.898 8.201 -7.364 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.391 11.734 -8.389 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.026 8.548 -5.919 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.313 12.967 -7.936 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.961 9.774 -5.460 1.00 0.00 H new ATOM 0 HH TYR A 49 0.779 11.593 -5.809 1.00 0.00 H new ATOM 781 N PHE A 50 8.416 7.723 -5.552 1.00 0.00 N ATOM 782 CA PHE A 50 9.355 6.634 -5.498 1.00 0.00 C ATOM 783 C PHE A 50 8.650 5.411 -4.963 1.00 0.00 C ATOM 784 O PHE A 50 7.818 5.521 -4.062 1.00 0.00 O ATOM 785 CB PHE A 50 10.565 7.005 -4.599 1.00 0.00 C ATOM 786 CG PHE A 50 10.235 7.224 -3.128 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.619 8.395 -2.692 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.540 6.248 -2.186 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.321 8.582 -1.355 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.240 6.434 -0.853 1.00 0.00 C ATOM 791 CZ PHE A 50 9.633 7.599 -0.438 1.00 0.00 C ATOM 0 H PHE A 50 7.850 7.839 -4.711 1.00 0.00 H new ATOM 0 HA PHE A 50 9.735 6.427 -6.498 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.310 6.213 -4.674 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.024 7.912 -4.991 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.371 9.166 -3.407 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.018 5.333 -2.502 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.845 9.495 -1.029 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.481 5.666 -0.134 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.401 7.743 0.607 1.00 0.00 H new ATOM 801 N ARG A 51 8.929 4.266 -5.518 1.00 0.00 N ATOM 802 CA ARG A 51 8.354 3.073 -5.017 1.00 0.00 C ATOM 803 C ARG A 51 9.306 2.461 -4.011 1.00 0.00 C ATOM 804 O ARG A 51 10.506 2.392 -4.254 1.00 0.00 O ATOM 805 CB ARG A 51 8.010 2.098 -6.147 1.00 0.00 C ATOM 806 CG ARG A 51 9.186 1.471 -6.892 1.00 0.00 C ATOM 807 CD ARG A 51 8.681 0.462 -7.913 1.00 0.00 C ATOM 808 NE ARG A 51 9.749 -0.351 -8.500 1.00 0.00 N ATOM 809 CZ ARG A 51 9.537 -1.476 -9.212 1.00 0.00 C ATOM 810 NH1 ARG A 51 8.297 -1.799 -9.608 1.00 0.00 N ATOM 811 NH2 ARG A 51 10.565 -2.254 -9.561 1.00 0.00 N ATOM 0 H ARG A 51 9.552 4.144 -6.317 1.00 0.00 H new ATOM 0 HA ARG A 51 7.412 3.304 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.403 1.294 -5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.388 2.623 -6.872 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.765 2.247 -7.392 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.855 0.980 -6.185 1.00 0.00 H new ATOM 0 HD2 ARG A 51 7.954 -0.195 -7.436 1.00 0.00 H new ATOM 0 HD3 ARG A 51 8.157 0.992 -8.709 1.00 0.00 H new ATOM 0 HE ARG A 51 10.713 -0.047 -8.361 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.512 -1.193 -9.371 1.00 0.00 H new ATOM 0 HH12 ARG A 51 8.139 -2.651 -10.147 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.514 -1.998 -9.289 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.401 -3.104 -10.100 1.00 0.00 H new ATOM 825 N HIS A 52 8.803 2.067 -2.887 1.00 0.00 N ATOM 826 CA HIS A 52 9.647 1.518 -1.859 1.00 0.00 C ATOM 827 C HIS A 52 8.981 0.300 -1.265 1.00 0.00 C ATOM 828 O HIS A 52 7.752 0.217 -1.230 1.00 0.00 O ATOM 829 CB HIS A 52 9.907 2.572 -0.766 1.00 0.00 C ATOM 830 CG HIS A 52 11.001 2.212 0.208 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.793 1.480 1.358 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.320 2.509 0.195 1.00 0.00 C ATOM 833 CE1 HIS A 52 11.923 1.352 2.005 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.870 1.960 1.321 1.00 0.00 N ATOM 0 H HIS A 52 7.812 2.112 -2.650 1.00 0.00 H new ATOM 0 HA HIS A 52 10.605 1.229 -2.292 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.162 3.517 -1.245 1.00 0.00 H new ATOM 0 HB3 HIS A 52 8.984 2.735 -0.210 1.00 0.00 H new ATOM 0 HD1 HIS A 52 9.896 1.097 1.658 1.00 0.00 H new ATOM 0 HD2 HIS A 52 12.842 3.074 -0.563 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.057 0.834 2.943 1.00 0.00 H new ATOM 843 N LYS A 53 9.787 -0.634 -0.838 1.00 0.00 N ATOM 844 CA LYS A 53 9.336 -1.846 -0.206 1.00 0.00 C ATOM 845 C LYS A 53 8.658 -1.512 1.123 1.00 0.00 C ATOM 846 O LYS A 53 9.105 -0.618 1.857 1.00 0.00 O ATOM 847 CB LYS A 53 10.542 -2.776 -0.003 1.00 0.00 C ATOM 848 CG LYS A 53 10.240 -4.131 0.631 1.00 0.00 C ATOM 849 CD LYS A 53 11.507 -4.982 0.750 1.00 0.00 C ATOM 850 CE LYS A 53 12.072 -5.338 -0.620 1.00 0.00 C ATOM 851 NZ LYS A 53 13.339 -6.099 -0.539 1.00 0.00 N ATOM 0 H LYS A 53 10.802 -0.572 -0.922 1.00 0.00 H new ATOM 0 HA LYS A 53 8.605 -2.354 -0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.012 -2.947 -0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.273 -2.260 0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 53 9.804 -3.984 1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 53 9.499 -4.659 0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.258 -4.440 1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 53 11.283 -5.896 1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 53 11.336 -5.924 -1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 53 12.239 -4.423 -1.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 13.677 -6.314 -1.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 14.053 -5.532 -0.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 13.178 -6.987 -0.022 1.00 0.00 H new ATOM 865 N LEU A 54 7.584 -2.180 1.393 1.00 0.00 N ATOM 866 CA LEU A 54 6.825 -1.964 2.593 1.00 0.00 C ATOM 867 C LEU A 54 7.157 -3.086 3.576 1.00 0.00 C ATOM 868 O LEU A 54 7.842 -4.048 3.205 1.00 0.00 O ATOM 869 CB LEU A 54 5.324 -2.020 2.279 1.00 0.00 C ATOM 870 CG LEU A 54 4.831 -1.200 1.096 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.359 -1.464 0.858 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.062 0.272 1.349 1.00 0.00 C ATOM 0 H LEU A 54 7.200 -2.901 0.782 1.00 0.00 H new ATOM 0 HA LEU A 54 7.071 -0.989 3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.054 -3.061 2.104 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.781 -1.694 3.166 1.00 0.00 H new ATOM 0 HG LEU A 54 5.390 -1.494 0.207 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.016 -0.872 0.009 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.209 -2.523 0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.791 -1.187 1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.705 0.848 0.495 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.520 0.577 2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.127 0.454 1.490 1.00 0.00 H new ATOM 884 N PRO A 55 6.710 -2.983 4.833 1.00 0.00 N ATOM 885 CA PRO A 55 6.891 -4.038 5.815 1.00 0.00 C ATOM 886 C PRO A 55 6.063 -5.265 5.422 1.00 0.00 C ATOM 887 O PRO A 55 4.975 -5.128 4.846 1.00 0.00 O ATOM 888 CB PRO A 55 6.349 -3.411 7.116 1.00 0.00 C ATOM 889 CG PRO A 55 6.303 -1.947 6.838 1.00 0.00 C ATOM 890 CD PRO A 55 5.967 -1.857 5.395 1.00 0.00 C ATOM 0 HA PRO A 55 7.924 -4.375 5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.360 -3.799 7.361 1.00 0.00 H new ATOM 0 HB3 PRO A 55 6.998 -3.633 7.963 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.553 -1.449 7.453 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.260 -1.471 7.054 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.895 -1.949 5.220 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.280 -0.907 4.963 1.00 0.00 H new ATOM 898 N ASP A 56 6.552 -6.439 5.734 1.00 0.00 N ATOM 899 CA ASP A 56 5.853 -7.687 5.411 1.00 0.00 C ATOM 900 C ASP A 56 4.541 -7.772 6.127 1.00 0.00 C ATOM 901 O ASP A 56 3.562 -8.306 5.602 1.00 0.00 O ATOM 902 CB ASP A 56 6.680 -8.911 5.789 1.00 0.00 C ATOM 903 CG ASP A 56 7.884 -9.110 4.935 1.00 0.00 C ATOM 904 OD1 ASP A 56 8.951 -8.572 5.257 1.00 0.00 O ATOM 905 OD2 ASP A 56 7.797 -9.864 3.936 1.00 0.00 O ATOM 0 H ASP A 56 7.441 -6.571 6.217 1.00 0.00 H new ATOM 0 HA ASP A 56 5.691 -7.677 4.333 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.995 -8.818 6.828 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.050 -9.798 5.725 1.00 0.00 H new ATOM 910 N ASP A 57 4.522 -7.216 7.308 1.00 0.00 N ATOM 911 CA ASP A 57 3.373 -7.240 8.191 1.00 0.00 C ATOM 912 C ASP A 57 2.438 -6.061 7.941 1.00 0.00 C ATOM 913 O ASP A 57 1.485 -5.851 8.693 1.00 0.00 O ATOM 914 CB ASP A 57 3.837 -7.242 9.656 1.00 0.00 C ATOM 915 CG ASP A 57 4.654 -6.014 10.030 1.00 0.00 C ATOM 916 OD1 ASP A 57 5.774 -5.846 9.502 1.00 0.00 O ATOM 917 OD2 ASP A 57 4.217 -5.218 10.905 1.00 0.00 O ATOM 0 H ASP A 57 5.323 -6.719 7.699 1.00 0.00 H new ATOM 0 HA ASP A 57 2.815 -8.153 7.982 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.964 -7.301 10.306 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.433 -8.136 9.840 1.00 0.00 H new ATOM 922 N TYR A 58 2.695 -5.305 6.897 1.00 0.00 N ATOM 923 CA TYR A 58 1.853 -4.194 6.539 1.00 0.00 C ATOM 924 C TYR A 58 0.678 -4.724 5.703 1.00 0.00 C ATOM 925 O TYR A 58 0.881 -5.259 4.616 1.00 0.00 O ATOM 926 CB TYR A 58 2.690 -3.165 5.772 1.00 0.00 C ATOM 927 CG TYR A 58 1.964 -1.938 5.284 1.00 0.00 C ATOM 928 CD1 TYR A 58 1.657 -0.890 6.139 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.598 -1.829 3.962 1.00 0.00 C ATOM 930 CE1 TYR A 58 1.000 0.236 5.669 1.00 0.00 C ATOM 931 CE2 TYR A 58 0.948 -0.717 3.487 1.00 0.00 C ATOM 932 CZ TYR A 58 0.648 0.307 4.332 1.00 0.00 C ATOM 933 OH TYR A 58 -0.010 1.406 3.841 1.00 0.00 O ATOM 0 H TYR A 58 3.492 -5.445 6.276 1.00 0.00 H new ATOM 0 HA TYR A 58 1.447 -3.700 7.422 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.509 -2.844 6.415 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.137 -3.662 4.911 1.00 0.00 H new ATOM 0 HD1 TYR A 58 1.933 -0.952 7.181 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.827 -2.637 3.283 1.00 0.00 H new ATOM 0 HE1 TYR A 58 0.765 1.050 6.339 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.675 -0.655 2.444 1.00 0.00 H new ATOM 0 HH TYR A 58 0.283 2.206 4.325 1.00 0.00 H new ATOM 943 N PRO A 59 -0.556 -4.603 6.213 1.00 0.00 N ATOM 944 CA PRO A 59 -1.723 -5.161 5.562 1.00 0.00 C ATOM 945 C PRO A 59 -2.192 -4.339 4.367 1.00 0.00 C ATOM 946 O PRO A 59 -2.567 -3.161 4.496 1.00 0.00 O ATOM 947 CB PRO A 59 -2.787 -5.198 6.663 1.00 0.00 C ATOM 948 CG PRO A 59 -2.372 -4.170 7.664 1.00 0.00 C ATOM 949 CD PRO A 59 -0.899 -3.900 7.460 1.00 0.00 C ATOM 0 HA PRO A 59 -1.508 -6.144 5.142 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.775 -4.975 6.260 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.844 -6.187 7.118 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.950 -3.255 7.535 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.559 -4.525 8.677 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -0.700 -2.831 7.379 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -0.309 -4.271 8.298 1.00 0.00 H new ATOM 957 N ILE A 60 -2.145 -4.949 3.220 1.00 0.00 N ATOM 958 CA ILE A 60 -2.588 -4.336 2.001 1.00 0.00 C ATOM 959 C ILE A 60 -3.762 -5.110 1.421 1.00 0.00 C ATOM 960 O ILE A 60 -3.584 -6.275 1.003 1.00 0.00 O ATOM 961 CB ILE A 60 -1.447 -4.139 0.949 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.700 -5.447 0.645 1.00 0.00 C ATOM 963 CG2 ILE A 60 -0.478 -3.087 1.438 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.340 -5.323 -0.452 1.00 0.00 C ATOM 965 OXT ILE A 60 -4.875 -4.561 1.378 1.00 0.00 O ATOM 0 H ILE A 60 -1.793 -5.899 3.102 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.919 -3.329 2.255 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.911 -3.811 0.019 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.213 -5.795 1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.425 -6.209 0.360 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.315 -2.953 0.702 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.006 -2.144 1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -0.044 -3.405 2.386 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.823 -6.288 -0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.142 -5.006 -1.377 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.088 -4.585 -0.162 1.00 0.00 H new