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+ 170:sc= 0 (180deg=-0.115) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 1.26 (180deg=0.826) USER MOD Single : A 12 THR OG1 : rot -85:sc= 1.43 USER MOD Single : A 16 LYS NZ :NH3+ -149:sc= 1.22 (180deg=1.05) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0305) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= -0.031 (180deg=-0.232) USER MOD Single : A 37 LYS NZ :NH3+ 164:sc= 2.19 (180deg=2.02) USER MOD Single : A 42 LYS NZ :NH3+ -138:sc= -1.08 (180deg=-3.76!) USER MOD Single : A 46 THR OG1 : rot -66:sc= -1.57! USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot -176:sc= 1.26 USER MOD Single : A 52 HIS : no HE2:sc= 0.712 K(o=0.71,f=-2.5!) USER MOD Single : A 53 LYS NZ :NH3+ 155:sc= 1.24 (180deg=0.976) USER MOD Single : A 58 TYR OH : rot 23:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -2.616 3.163 5.745 1.00 0.00 N ATOM 72 CA LYS A 6 -1.649 3.270 6.807 1.00 0.00 C ATOM 73 C LYS A 6 -0.354 3.896 6.314 1.00 0.00 C ATOM 74 O LYS A 6 0.290 3.370 5.398 1.00 0.00 O ATOM 75 CB LYS A 6 -1.379 1.887 7.423 1.00 0.00 C ATOM 76 CG LYS A 6 -0.405 1.896 8.595 1.00 0.00 C ATOM 77 CD LYS A 6 -0.127 0.485 9.085 1.00 0.00 C ATOM 78 CE LYS A 6 0.831 0.475 10.266 1.00 0.00 C ATOM 79 NZ LYS A 6 0.248 1.120 11.459 1.00 0.00 N ATOM 0 HA LYS A 6 -2.063 3.923 7.575 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.325 1.461 7.757 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.989 1.228 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.529 2.370 8.292 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.816 2.493 9.409 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.064 0.009 9.373 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.293 -0.106 8.271 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.100 -0.554 10.506 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.752 0.989 9.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.859 0.944 12.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.172 2.145 11.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.698 0.727 11.639 1.00 0.00 H new ATOM 93 N PRO A 7 0.020 5.050 6.861 1.00 0.00 N ATOM 94 CA PRO A 7 1.297 5.649 6.562 1.00 0.00 C ATOM 95 C PRO A 7 2.416 4.860 7.231 1.00 0.00 C ATOM 96 O PRO A 7 2.256 4.355 8.352 1.00 0.00 O ATOM 97 CB PRO A 7 1.214 7.071 7.124 1.00 0.00 C ATOM 98 CG PRO A 7 0.049 7.089 8.061 1.00 0.00 C ATOM 99 CD PRO A 7 -0.779 5.853 7.802 1.00 0.00 C ATOM 0 HA PRO A 7 1.514 5.654 5.494 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.134 7.337 7.644 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.079 7.798 6.323 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.392 7.107 9.095 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.549 7.987 7.908 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.970 5.305 8.725 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.749 6.110 7.377 1.00 0.00 H new ATOM 107 N VAL A 8 3.510 4.725 6.558 1.00 0.00 N ATOM 108 CA VAL A 8 4.611 3.977 7.082 1.00 0.00 C ATOM 109 C VAL A 8 5.830 4.862 7.149 1.00 0.00 C ATOM 110 O VAL A 8 6.019 5.731 6.288 1.00 0.00 O ATOM 111 CB VAL A 8 4.890 2.680 6.244 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.302 2.993 4.818 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.915 1.781 6.925 1.00 0.00 C ATOM 0 H VAL A 8 3.669 5.126 5.634 1.00 0.00 H new ATOM 0 HA VAL A 8 4.356 3.644 8.088 1.00 0.00 H new ATOM 0 HB VAL A 8 3.947 2.135 6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.484 2.063 4.279 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.506 3.549 4.323 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.213 3.592 4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.082 0.893 6.315 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.853 2.323 7.042 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.543 1.483 7.905 1.00 0.00 H new ATOM 123 N LYS A 9 6.608 4.702 8.194 1.00 0.00 N ATOM 124 CA LYS A 9 7.830 5.436 8.319 1.00 0.00 C ATOM 125 C LYS A 9 8.798 4.862 7.311 1.00 0.00 C ATOM 126 O LYS A 9 9.272 3.728 7.464 1.00 0.00 O ATOM 127 CB LYS A 9 8.395 5.277 9.719 1.00 0.00 C ATOM 128 CG LYS A 9 9.582 6.173 10.003 1.00 0.00 C ATOM 129 CD LYS A 9 10.245 5.821 11.323 1.00 0.00 C ATOM 130 CE LYS A 9 9.287 5.951 12.490 1.00 0.00 C ATOM 131 NZ LYS A 9 9.925 5.581 13.762 1.00 0.00 N ATOM 0 H LYS A 9 6.410 4.067 8.967 1.00 0.00 H new ATOM 0 HA LYS A 9 7.661 6.498 8.141 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.609 5.489 10.444 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.692 4.238 9.865 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.308 6.083 9.195 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.257 7.213 10.025 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.625 4.800 11.277 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.103 6.474 11.483 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.924 6.977 12.550 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.418 5.315 12.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.239 5.683 14.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.249 4.594 13.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.739 6.204 13.936 1.00 0.00 H new ATOM 145 N VAL A 10 9.071 5.607 6.300 1.00 0.00 N ATOM 146 CA VAL A 10 9.883 5.147 5.224 1.00 0.00 C ATOM 147 C VAL A 10 11.046 6.105 5.008 1.00 0.00 C ATOM 148 O VAL A 10 10.929 7.321 5.263 1.00 0.00 O ATOM 149 CB VAL A 10 9.013 4.974 3.934 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.377 6.275 3.492 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.782 4.332 2.802 1.00 0.00 C ATOM 0 H VAL A 10 8.735 6.564 6.193 1.00 0.00 H new ATOM 0 HA VAL A 10 10.302 4.171 5.468 1.00 0.00 H new ATOM 0 HB VAL A 10 8.207 4.292 4.205 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.784 6.103 2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.732 6.653 4.286 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.156 7.007 3.278 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.134 4.235 1.931 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.641 4.953 2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.127 3.345 3.110 1.00 0.00 H new ATOM 161 N LYS A 11 12.167 5.553 4.611 1.00 0.00 N ATOM 162 CA LYS A 11 13.351 6.323 4.354 1.00 0.00 C ATOM 163 C LYS A 11 13.212 6.966 2.992 1.00 0.00 C ATOM 164 O LYS A 11 13.012 6.277 1.983 1.00 0.00 O ATOM 165 CB LYS A 11 14.597 5.423 4.425 1.00 0.00 C ATOM 166 CG LYS A 11 14.686 4.630 5.727 1.00 0.00 C ATOM 167 CD LYS A 11 15.926 3.763 5.805 1.00 0.00 C ATOM 168 CE LYS A 11 15.894 2.859 7.042 1.00 0.00 C ATOM 169 NZ LYS A 11 15.834 3.612 8.325 1.00 0.00 N ATOM 0 H LYS A 11 12.280 4.551 4.457 1.00 0.00 H new ATOM 0 HA LYS A 11 13.470 7.101 5.108 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.586 4.730 3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.490 6.039 4.319 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.679 5.322 6.569 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.802 4.000 5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.002 3.151 4.906 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.813 4.395 5.836 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.030 2.198 6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.781 2.225 7.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.166 3.004 9.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.440 4.455 8.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.853 3.904 8.510 1.00 0.00 H new ATOM 183 N THR A 12 13.266 8.263 2.973 1.00 0.00 N ATOM 184 CA THR A 12 13.090 9.019 1.758 1.00 0.00 C ATOM 185 C THR A 12 14.375 8.989 0.931 1.00 0.00 C ATOM 186 O THR A 12 15.450 8.699 1.476 1.00 0.00 O ATOM 187 CB THR A 12 12.727 10.483 2.091 1.00 0.00 C ATOM 188 OG1 THR A 12 13.771 11.075 2.904 1.00 0.00 O ATOM 189 CG2 THR A 12 11.404 10.549 2.844 1.00 0.00 C ATOM 0 H THR A 12 13.434 8.835 3.801 1.00 0.00 H new ATOM 0 HA THR A 12 12.280 8.570 1.183 1.00 0.00 H new ATOM 0 HB THR A 12 12.630 11.035 1.156 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.613 10.860 3.847 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.165 11.588 3.070 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.613 10.120 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.486 9.985 3.773 1.00 0.00 H new ATOM 197 N PRO A 13 14.310 9.299 -0.390 1.00 0.00 N ATOM 198 CA PRO A 13 15.497 9.356 -1.243 1.00 0.00 C ATOM 199 C PRO A 13 16.360 10.553 -0.864 1.00 0.00 C ATOM 200 O PRO A 13 17.536 10.647 -1.247 1.00 0.00 O ATOM 201 CB PRO A 13 14.931 9.526 -2.666 1.00 0.00 C ATOM 202 CG PRO A 13 13.473 9.253 -2.547 1.00 0.00 C ATOM 203 CD PRO A 13 13.095 9.618 -1.148 1.00 0.00 C ATOM 0 HA PRO A 13 16.128 8.472 -1.149 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.113 10.532 -3.043 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.405 8.834 -3.362 1.00 0.00 H new ATOM 0 HG2 PRO A 13 12.906 9.840 -3.269 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.255 8.204 -2.748 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.830 10.672 -1.062 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.237 9.044 -0.798 1.00 0.00 H new ATOM 211 N ALA A 14 15.755 11.471 -0.116 1.00 0.00 N ATOM 212 CA ALA A 14 16.437 12.616 0.412 1.00 0.00 C ATOM 213 C ALA A 14 17.376 12.163 1.517 1.00 0.00 C ATOM 214 O ALA A 14 18.575 12.464 1.488 1.00 0.00 O ATOM 215 CB ALA A 14 15.436 13.625 0.937 1.00 0.00 C ATOM 0 H ALA A 14 14.767 11.427 0.135 1.00 0.00 H new ATOM 0 HA ALA A 14 17.016 13.097 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.966 14.490 1.335 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.780 13.943 0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.840 13.169 1.728 1.00 0.00 H new ATOM 221 N GLY A 15 16.848 11.401 2.463 1.00 0.00 N ATOM 222 CA GLY A 15 17.684 10.890 3.527 1.00 0.00 C ATOM 223 C GLY A 15 17.005 10.847 4.870 1.00 0.00 C ATOM 224 O GLY A 15 17.478 10.170 5.789 1.00 0.00 O ATOM 0 H GLY A 15 15.866 11.130 2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.014 9.885 3.265 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.578 11.509 3.603 1.00 0.00 H new ATOM 228 N LYS A 16 15.925 11.562 5.006 1.00 0.00 N ATOM 229 CA LYS A 16 15.201 11.597 6.269 1.00 0.00 C ATOM 230 C LYS A 16 14.110 10.525 6.273 1.00 0.00 C ATOM 231 O LYS A 16 13.822 9.919 5.236 1.00 0.00 O ATOM 232 CB LYS A 16 14.594 12.995 6.485 1.00 0.00 C ATOM 233 CG LYS A 16 13.542 13.386 5.454 1.00 0.00 C ATOM 234 CD LYS A 16 13.154 14.849 5.577 1.00 0.00 C ATOM 235 CE LYS A 16 12.026 15.203 4.627 1.00 0.00 C ATOM 236 NZ LYS A 16 11.750 16.653 4.616 1.00 0.00 N ATOM 0 H LYS A 16 15.517 12.132 4.265 1.00 0.00 H new ATOM 0 HA LYS A 16 15.891 11.390 7.087 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.146 13.035 7.478 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.396 13.733 6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.925 13.194 4.452 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.657 12.762 5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.849 15.061 6.602 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.020 15.476 5.366 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.283 14.875 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.124 14.664 4.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.741 16.813 4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.994 17.060 5.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.321 17.109 3.876 1.00 0.00 H new ATOM 250 N GLU A 17 13.530 10.268 7.404 1.00 0.00 N ATOM 251 CA GLU A 17 12.430 9.341 7.470 1.00 0.00 C ATOM 252 C GLU A 17 11.168 10.072 7.774 1.00 0.00 C ATOM 253 O GLU A 17 11.115 10.900 8.700 1.00 0.00 O ATOM 254 CB GLU A 17 12.659 8.236 8.484 1.00 0.00 C ATOM 255 CG GLU A 17 13.807 7.332 8.132 1.00 0.00 C ATOM 256 CD GLU A 17 14.000 6.237 9.128 1.00 0.00 C ATOM 257 OE1 GLU A 17 14.606 6.493 10.174 1.00 0.00 O ATOM 258 OE2 GLU A 17 13.600 5.080 8.859 1.00 0.00 O ATOM 0 H GLU A 17 13.795 10.684 8.297 1.00 0.00 H new ATOM 0 HA GLU A 17 12.350 8.862 6.494 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.844 8.682 9.461 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.751 7.640 8.572 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.634 6.897 7.148 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.721 7.921 8.063 1.00 0.00 H new ATOM 265 N ALA A 18 10.172 9.802 7.008 1.00 0.00 N ATOM 266 CA ALA A 18 8.905 10.423 7.172 1.00 0.00 C ATOM 267 C ALA A 18 7.857 9.370 7.064 1.00 0.00 C ATOM 268 O ALA A 18 8.086 8.327 6.426 1.00 0.00 O ATOM 269 CB ALA A 18 8.696 11.498 6.113 1.00 0.00 C ATOM 0 H ALA A 18 10.214 9.134 6.238 1.00 0.00 H new ATOM 0 HA ALA A 18 8.848 10.907 8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.720 11.963 6.254 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.475 12.255 6.204 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.743 11.046 5.122 1.00 0.00 H new ATOM 275 N GLU A 19 6.748 9.587 7.700 1.00 0.00 N ATOM 276 CA GLU A 19 5.674 8.658 7.609 1.00 0.00 C ATOM 277 C GLU A 19 4.860 9.022 6.399 1.00 0.00 C ATOM 278 O GLU A 19 4.128 10.015 6.394 1.00 0.00 O ATOM 279 CB GLU A 19 4.804 8.623 8.884 1.00 0.00 C ATOM 280 CG GLU A 19 5.527 8.172 10.168 1.00 0.00 C ATOM 281 CD GLU A 19 6.546 9.161 10.680 1.00 0.00 C ATOM 282 OE1 GLU A 19 6.156 10.247 11.157 1.00 0.00 O ATOM 283 OE2 GLU A 19 7.742 8.887 10.605 1.00 0.00 O ATOM 0 H GLU A 19 6.566 10.401 8.287 1.00 0.00 H new ATOM 0 HA GLU A 19 6.079 7.651 7.511 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.393 9.619 9.050 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.960 7.955 8.709 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.785 7.994 10.947 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.023 7.220 9.978 1.00 0.00 H new ATOM 290 N LEU A 20 5.016 8.251 5.372 1.00 0.00 N ATOM 291 CA LEU A 20 4.363 8.504 4.128 1.00 0.00 C ATOM 292 C LEU A 20 3.342 7.438 3.895 1.00 0.00 C ATOM 293 O LEU A 20 3.556 6.272 4.256 1.00 0.00 O ATOM 294 CB LEU A 20 5.375 8.511 2.972 1.00 0.00 C ATOM 295 CG LEU A 20 6.503 9.551 3.031 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.452 9.361 1.863 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.937 10.953 3.006 1.00 0.00 C ATOM 0 H LEU A 20 5.606 7.419 5.373 1.00 0.00 H new ATOM 0 HA LEU A 20 3.885 9.483 4.169 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.830 7.522 2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.825 8.662 2.043 1.00 0.00 H new ATOM 0 HG LEU A 20 7.049 9.410 3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.247 10.104 1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.886 8.362 1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.906 9.480 0.927 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.752 11.675 3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.370 11.100 2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.281 11.096 3.864 1.00 0.00 H new ATOM 309 N VAL A 21 2.232 7.812 3.353 1.00 0.00 N ATOM 310 CA VAL A 21 1.231 6.859 3.040 1.00 0.00 C ATOM 311 C VAL A 21 1.425 6.417 1.601 1.00 0.00 C ATOM 312 O VAL A 21 1.574 7.259 0.696 1.00 0.00 O ATOM 313 CB VAL A 21 -0.225 7.382 3.320 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.604 8.573 2.458 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.255 6.267 3.197 1.00 0.00 C ATOM 0 H VAL A 21 1.998 8.777 3.118 1.00 0.00 H new ATOM 0 HA VAL A 21 1.342 5.999 3.701 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.225 7.732 4.352 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.620 8.887 2.698 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.085 9.395 2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.550 8.293 1.406 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.249 6.666 3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.226 5.855 2.188 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.028 5.481 3.917 1.00 0.00 H new ATOM 325 N PRO A 22 1.544 5.107 1.371 1.00 0.00 N ATOM 326 CA PRO A 22 1.705 4.593 0.041 1.00 0.00 C ATOM 327 C PRO A 22 0.476 4.888 -0.795 1.00 0.00 C ATOM 328 O PRO A 22 -0.638 4.432 -0.508 1.00 0.00 O ATOM 329 CB PRO A 22 1.922 3.096 0.215 1.00 0.00 C ATOM 330 CG PRO A 22 1.464 2.780 1.594 1.00 0.00 C ATOM 331 CD PRO A 22 1.553 4.043 2.391 1.00 0.00 C ATOM 0 HA PRO A 22 2.542 5.054 -0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.356 2.530 -0.525 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.972 2.835 0.082 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.441 2.404 1.583 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.085 2.001 2.037 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.713 4.142 3.079 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.462 4.073 2.992 1.00 0.00 H new ATOM 339 N GLU A 23 0.696 5.660 -1.803 1.00 0.00 N ATOM 340 CA GLU A 23 -0.322 6.160 -2.696 1.00 0.00 C ATOM 341 C GLU A 23 -0.870 5.079 -3.603 1.00 0.00 C ATOM 342 O GLU A 23 -1.926 5.226 -4.221 1.00 0.00 O ATOM 343 CB GLU A 23 0.245 7.322 -3.460 1.00 0.00 C ATOM 344 CG GLU A 23 0.262 8.593 -2.620 1.00 0.00 C ATOM 345 CD GLU A 23 0.984 9.763 -3.233 1.00 0.00 C ATOM 346 OE1 GLU A 23 0.662 10.153 -4.367 1.00 0.00 O ATOM 347 OE2 GLU A 23 1.883 10.327 -2.560 1.00 0.00 O ATOM 0 H GLU A 23 1.632 5.982 -2.049 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.179 6.501 -2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.259 7.085 -3.783 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.346 7.489 -4.361 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.768 8.889 -2.418 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.723 8.367 -1.659 1.00 0.00 H new ATOM 354 N LYS A 24 -0.136 4.042 -3.689 1.00 0.00 N ATOM 355 CA LYS A 24 -0.522 2.832 -4.361 1.00 0.00 C ATOM 356 C LYS A 24 0.237 1.695 -3.694 1.00 0.00 C ATOM 357 O LYS A 24 1.390 1.895 -3.313 1.00 0.00 O ATOM 358 CB LYS A 24 -0.169 2.930 -5.848 1.00 0.00 C ATOM 359 CG LYS A 24 -0.593 1.740 -6.679 1.00 0.00 C ATOM 360 CD LYS A 24 -0.233 1.949 -8.129 1.00 0.00 C ATOM 361 CE LYS A 24 -0.629 0.762 -8.973 1.00 0.00 C ATOM 362 NZ LYS A 24 -0.329 0.984 -10.399 1.00 0.00 N ATOM 0 H LYS A 24 0.797 3.994 -3.280 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.596 2.661 -4.291 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.633 3.827 -6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.909 3.057 -5.944 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.109 0.838 -6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.668 1.588 -6.584 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.729 2.845 -8.503 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.840 2.118 -8.218 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.101 -0.125 -8.624 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.695 0.568 -8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.614 0.148 -10.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.852 1.816 -10.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.692 1.145 -10.518 1.00 0.00 H new ATOM 376 N VAL A 25 -0.408 0.550 -3.496 1.00 0.00 N ATOM 377 CA VAL A 25 0.234 -0.613 -2.875 1.00 0.00 C ATOM 378 C VAL A 25 0.017 -1.856 -3.725 1.00 0.00 C ATOM 379 O VAL A 25 -1.074 -2.054 -4.280 1.00 0.00 O ATOM 380 CB VAL A 25 -0.282 -0.901 -1.416 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.062 0.225 -0.475 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.786 -1.162 -1.384 1.00 0.00 C ATOM 0 H VAL A 25 -1.382 0.398 -3.757 1.00 0.00 H new ATOM 0 HA VAL A 25 1.295 -0.371 -2.810 1.00 0.00 H new ATOM 0 HB VAL A 25 0.228 -1.804 -1.081 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.310 -0.008 0.523 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.144 0.351 -0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.399 1.148 -0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.100 -1.356 -0.358 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.315 -0.289 -1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.018 -2.027 -2.005 1.00 0.00 H new ATOM 392 N TRP A 26 1.042 -2.660 -3.854 1.00 0.00 N ATOM 393 CA TRP A 26 0.965 -3.900 -4.589 1.00 0.00 C ATOM 394 C TRP A 26 1.975 -4.885 -4.029 1.00 0.00 C ATOM 395 O TRP A 26 2.970 -4.483 -3.419 1.00 0.00 O ATOM 396 CB TRP A 26 1.147 -3.679 -6.116 1.00 0.00 C ATOM 397 CG TRP A 26 2.466 -3.081 -6.559 1.00 0.00 C ATOM 398 CD1 TRP A 26 3.506 -3.742 -7.135 1.00 0.00 C ATOM 399 CD2 TRP A 26 2.871 -1.705 -6.485 1.00 0.00 C ATOM 400 NE1 TRP A 26 4.526 -2.872 -7.418 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.160 -1.616 -7.029 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.270 -0.549 -6.010 1.00 0.00 C ATOM 403 CZ2 TRP A 26 4.849 -0.410 -7.113 1.00 0.00 C ATOM 404 CZ3 TRP A 26 2.950 0.641 -6.090 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.226 0.707 -6.637 1.00 0.00 C ATOM 0 H TRP A 26 1.960 -2.473 -3.450 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.033 -4.321 -4.464 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.022 -4.639 -6.617 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.344 -3.030 -6.465 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.525 -4.802 -7.340 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.415 -3.123 -7.850 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.279 -0.584 -5.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.840 -0.360 -7.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.485 1.543 -5.721 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.733 1.659 -6.686 1.00 0.00 H new ATOM 416 N ALA A 27 1.712 -6.149 -4.192 1.00 0.00 N ATOM 417 CA ALA A 27 2.590 -7.173 -3.679 1.00 0.00 C ATOM 418 C ALA A 27 3.093 -8.041 -4.800 1.00 0.00 C ATOM 419 O ALA A 27 2.346 -8.377 -5.725 1.00 0.00 O ATOM 420 CB ALA A 27 1.884 -8.021 -2.636 1.00 0.00 C ATOM 0 H ALA A 27 0.889 -6.503 -4.680 1.00 0.00 H new ATOM 0 HA ALA A 27 3.440 -6.683 -3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.567 -8.785 -2.265 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.564 -7.388 -1.808 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.013 -8.499 -3.085 1.00 0.00 H new ATOM 426 N LEU A 28 4.349 -8.358 -4.745 1.00 0.00 N ATOM 427 CA LEU A 28 4.973 -9.224 -5.703 1.00 0.00 C ATOM 428 C LEU A 28 5.343 -10.496 -4.997 1.00 0.00 C ATOM 429 O LEU A 28 6.254 -10.504 -4.168 1.00 0.00 O ATOM 430 CB LEU A 28 6.248 -8.597 -6.320 1.00 0.00 C ATOM 431 CG LEU A 28 6.093 -7.309 -7.149 1.00 0.00 C ATOM 432 CD1 LEU A 28 5.795 -6.110 -6.274 1.00 0.00 C ATOM 433 CD2 LEU A 28 7.333 -7.064 -7.981 1.00 0.00 C ATOM 0 H LEU A 28 4.983 -8.018 -4.022 1.00 0.00 H new ATOM 0 HA LEU A 28 4.273 -9.402 -6.519 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.944 -8.389 -5.508 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.715 -9.349 -6.956 1.00 0.00 H new ATOM 0 HG LEU A 28 5.242 -7.447 -7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.693 -5.221 -6.897 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.867 -6.279 -5.728 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.611 -5.965 -5.566 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.207 -6.150 -8.561 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.197 -6.961 -7.325 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.489 -7.904 -8.657 1.00 0.00 H new ATOM 445 N ALA A 29 4.621 -11.537 -5.267 1.00 0.00 N ATOM 446 CA ALA A 29 4.867 -12.811 -4.650 1.00 0.00 C ATOM 447 C ALA A 29 5.695 -13.689 -5.568 1.00 0.00 C ATOM 448 O ALA A 29 5.177 -14.228 -6.546 1.00 0.00 O ATOM 449 CB ALA A 29 3.556 -13.489 -4.311 1.00 0.00 C ATOM 0 H ALA A 29 3.840 -11.532 -5.923 1.00 0.00 H new ATOM 0 HA ALA A 29 5.425 -12.652 -3.728 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.755 -14.454 -3.844 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.990 -12.862 -3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.978 -13.640 -5.223 1.00 0.00 H new ATOM 455 N PRO A 30 7.005 -13.822 -5.310 1.00 0.00 N ATOM 456 CA PRO A 30 7.865 -14.657 -6.119 1.00 0.00 C ATOM 457 C PRO A 30 7.592 -16.131 -5.816 1.00 0.00 C ATOM 458 O PRO A 30 7.144 -16.474 -4.709 1.00 0.00 O ATOM 459 CB PRO A 30 9.286 -14.241 -5.694 1.00 0.00 C ATOM 460 CG PRO A 30 9.094 -13.029 -4.842 1.00 0.00 C ATOM 461 CD PRO A 30 7.756 -13.196 -4.226 1.00 0.00 C ATOM 0 HA PRO A 30 7.710 -14.536 -7.191 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.782 -15.038 -5.140 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.909 -14.020 -6.561 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.871 -12.955 -4.081 1.00 0.00 H new ATOM 0 HG3 PRO A 30 9.143 -12.117 -5.437 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.791 -13.825 -3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.322 -12.242 -3.925 1.00 0.00 H new ATOM 469 N LYS A 31 7.874 -16.985 -6.770 1.00 0.00 N ATOM 470 CA LYS A 31 7.524 -18.404 -6.678 1.00 0.00 C ATOM 471 C LYS A 31 8.196 -19.117 -5.499 1.00 0.00 C ATOM 472 O LYS A 31 7.532 -19.840 -4.739 1.00 0.00 O ATOM 473 CB LYS A 31 7.772 -19.153 -8.016 1.00 0.00 C ATOM 474 CG LYS A 31 6.812 -18.773 -9.168 1.00 0.00 C ATOM 475 CD LYS A 31 6.994 -17.334 -9.651 1.00 0.00 C ATOM 476 CE LYS A 31 5.945 -16.934 -10.680 1.00 0.00 C ATOM 477 NZ LYS A 31 5.993 -17.765 -11.902 1.00 0.00 N ATOM 0 H LYS A 31 8.351 -16.729 -7.634 1.00 0.00 H new ATOM 0 HA LYS A 31 6.453 -18.432 -6.479 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.795 -18.960 -8.338 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.691 -20.225 -7.835 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.971 -19.453 -10.005 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.783 -18.911 -8.836 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.940 -16.657 -8.798 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.987 -17.221 -10.085 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.955 -17.013 -10.232 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.090 -15.888 -10.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.292 -17.416 -12.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.943 -17.711 -12.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.777 -18.753 -11.659 1.00 0.00 H new ATOM 491 N GLY A 32 9.470 -18.866 -5.308 1.00 0.00 N ATOM 492 CA GLY A 32 10.195 -19.520 -4.241 1.00 0.00 C ATOM 493 C GLY A 32 10.477 -18.595 -3.086 1.00 0.00 C ATOM 494 O GLY A 32 11.449 -18.783 -2.351 1.00 0.00 O ATOM 0 H GLY A 32 10.023 -18.220 -5.871 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.620 -20.375 -3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 32 11.136 -19.908 -4.630 1.00 0.00 H new ATOM 498 N ARG A 33 9.637 -17.588 -2.914 1.00 0.00 N ATOM 499 CA ARG A 33 9.825 -16.601 -1.863 1.00 0.00 C ATOM 500 C ARG A 33 8.497 -16.328 -1.187 1.00 0.00 C ATOM 501 O ARG A 33 7.492 -16.960 -1.527 1.00 0.00 O ATOM 502 CB ARG A 33 10.434 -15.315 -2.440 1.00 0.00 C ATOM 503 CG ARG A 33 11.785 -15.542 -3.116 1.00 0.00 C ATOM 504 CD ARG A 33 12.370 -14.277 -3.693 1.00 0.00 C ATOM 505 NE ARG A 33 13.549 -14.555 -4.511 1.00 0.00 N ATOM 506 CZ ARG A 33 14.346 -13.630 -5.058 1.00 0.00 C ATOM 507 NH1 ARG A 33 14.218 -12.342 -4.724 1.00 0.00 N ATOM 508 NH2 ARG A 33 15.289 -13.993 -5.910 1.00 0.00 N ATOM 0 H ARG A 33 8.812 -17.432 -3.493 1.00 0.00 H new ATOM 0 HA ARG A 33 10.521 -16.988 -1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.741 -14.884 -3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.553 -14.586 -1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.483 -15.962 -2.391 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.669 -16.279 -3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.618 -13.770 -4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.639 -13.598 -2.884 1.00 0.00 H new ATOM 0 HE ARG A 33 13.783 -15.534 -4.678 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.509 -12.059 -4.048 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.829 -11.643 -5.145 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.408 -14.977 -6.150 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.897 -13.289 -6.328 1.00 0.00 H new ATOM 522 N LYS A 34 8.478 -15.405 -0.249 1.00 0.00 N ATOM 523 CA LYS A 34 7.268 -15.124 0.509 1.00 0.00 C ATOM 524 C LYS A 34 6.427 -14.098 -0.218 1.00 0.00 C ATOM 525 O LYS A 34 5.264 -14.338 -0.547 1.00 0.00 O ATOM 526 CB LYS A 34 7.581 -14.615 1.945 1.00 0.00 C ATOM 527 CG LYS A 34 8.359 -15.580 2.858 1.00 0.00 C ATOM 528 CD LYS A 34 9.829 -15.727 2.462 1.00 0.00 C ATOM 529 CE LYS A 34 10.559 -16.714 3.360 1.00 0.00 C ATOM 530 NZ LYS A 34 10.538 -16.293 4.773 1.00 0.00 N ATOM 0 H LYS A 34 9.283 -14.835 0.010 1.00 0.00 H new ATOM 0 HA LYS A 34 6.718 -16.061 0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.150 -13.689 1.863 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.638 -14.368 2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.300 -15.224 3.887 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.882 -16.560 2.831 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.895 -16.060 1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.319 -14.755 2.516 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.099 -17.698 3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.592 -16.813 3.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 11.208 -16.872 5.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.811 -15.292 4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.580 -16.418 5.158 1.00 0.00 H new ATOM 544 N GLY A 35 7.025 -12.975 -0.484 1.00 0.00 N ATOM 545 CA GLY A 35 6.340 -11.908 -1.141 1.00 0.00 C ATOM 546 C GLY A 35 6.896 -10.590 -0.721 1.00 0.00 C ATOM 547 O GLY A 35 7.206 -10.399 0.452 1.00 0.00 O ATOM 0 H GLY A 35 7.998 -12.775 -0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.432 -12.020 -2.221 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.277 -11.952 -0.906 1.00 0.00 H new ATOM 551 N VAL A 36 7.077 -9.709 -1.664 1.00 0.00 N ATOM 552 CA VAL A 36 7.575 -8.389 -1.384 1.00 0.00 C ATOM 553 C VAL A 36 6.502 -7.358 -1.673 1.00 0.00 C ATOM 554 O VAL A 36 5.922 -7.323 -2.763 1.00 0.00 O ATOM 555 CB VAL A 36 8.911 -8.047 -2.135 1.00 0.00 C ATOM 556 CG1 VAL A 36 10.055 -8.906 -1.621 1.00 0.00 C ATOM 557 CG2 VAL A 36 8.781 -8.214 -3.644 1.00 0.00 C ATOM 0 H VAL A 36 6.884 -9.884 -2.650 1.00 0.00 H new ATOM 0 HA VAL A 36 7.825 -8.365 -0.323 1.00 0.00 H new ATOM 0 HB VAL A 36 9.127 -6.998 -1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.970 -8.651 -2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.195 -8.725 -0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.821 -9.958 -1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.730 -7.966 -4.121 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.518 -9.246 -3.874 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.003 -7.549 -4.018 1.00 0.00 H new ATOM 567 N LYS A 37 6.204 -6.575 -0.694 1.00 0.00 N ATOM 568 CA LYS A 37 5.175 -5.562 -0.800 1.00 0.00 C ATOM 569 C LYS A 37 5.787 -4.233 -1.126 1.00 0.00 C ATOM 570 O LYS A 37 6.719 -3.802 -0.462 1.00 0.00 O ATOM 571 CB LYS A 37 4.391 -5.499 0.499 1.00 0.00 C ATOM 572 CG LYS A 37 3.601 -6.767 0.747 1.00 0.00 C ATOM 573 CD LYS A 37 3.006 -6.806 2.127 1.00 0.00 C ATOM 574 CE LYS A 37 2.202 -8.077 2.322 1.00 0.00 C ATOM 575 NZ LYS A 37 1.772 -8.233 3.716 1.00 0.00 N ATOM 0 H LYS A 37 6.663 -6.609 0.216 1.00 0.00 H new ATOM 0 HA LYS A 37 4.491 -5.821 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.077 -5.331 1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.711 -4.648 0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.804 -6.847 0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.251 -7.631 0.609 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.799 -6.752 2.873 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.366 -5.937 2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.328 -8.060 1.670 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.803 -8.937 2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.015 -8.944 3.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.578 -8.543 4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.418 -7.323 4.074 1.00 0.00 H new ATOM 589 N ILE A 38 5.286 -3.589 -2.146 1.00 0.00 N ATOM 590 CA ILE A 38 5.832 -2.332 -2.581 1.00 0.00 C ATOM 591 C ILE A 38 4.745 -1.285 -2.626 1.00 0.00 C ATOM 592 O ILE A 38 3.595 -1.574 -2.983 1.00 0.00 O ATOM 593 CB ILE A 38 6.532 -2.448 -3.978 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.600 -3.553 -3.946 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.173 -1.115 -4.378 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.357 -3.745 -5.246 1.00 0.00 C ATOM 0 H ILE A 38 4.493 -3.919 -2.696 1.00 0.00 H new ATOM 0 HA ILE A 38 6.593 -2.035 -1.860 1.00 0.00 H new ATOM 0 HB ILE A 38 5.774 -2.704 -4.719 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.315 -3.324 -3.156 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.120 -4.495 -3.679 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.653 -1.220 -5.351 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.405 -0.344 -4.433 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.918 -0.832 -3.634 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.088 -4.545 -5.127 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.657 -4.008 -6.039 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.871 -2.820 -5.508 1.00 0.00 H new ATOM 608 N GLY A 39 5.090 -0.103 -2.217 1.00 0.00 N ATOM 609 CA GLY A 39 4.188 0.977 -2.274 1.00 0.00 C ATOM 610 C GLY A 39 4.810 2.135 -2.966 1.00 0.00 C ATOM 611 O GLY A 39 6.038 2.297 -2.945 1.00 0.00 O ATOM 0 H GLY A 39 6.008 0.128 -1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.282 0.675 -2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.891 1.265 -1.265 1.00 0.00 H new ATOM 615 N LEU A 40 4.002 2.902 -3.602 1.00 0.00 N ATOM 616 CA LEU A 40 4.450 4.076 -4.271 1.00 0.00 C ATOM 617 C LEU A 40 4.291 5.255 -3.348 1.00 0.00 C ATOM 618 O LEU A 40 3.212 5.484 -2.798 1.00 0.00 O ATOM 619 CB LEU A 40 3.682 4.279 -5.575 1.00 0.00 C ATOM 620 CG LEU A 40 3.980 5.559 -6.348 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.459 5.641 -6.706 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.154 5.604 -7.601 1.00 0.00 C ATOM 0 H LEU A 40 2.999 2.734 -3.676 1.00 0.00 H new ATOM 0 HA LEU A 40 5.503 3.972 -4.532 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.888 3.431 -6.228 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.616 4.257 -5.350 1.00 0.00 H new ATOM 0 HG LEU A 40 3.727 6.409 -5.715 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.649 6.562 -7.257 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.055 5.634 -5.793 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.732 4.785 -7.324 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.372 6.521 -8.148 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.393 4.743 -8.226 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.096 5.580 -7.340 1.00 0.00 H new ATOM 634 N PHE A 41 5.350 5.963 -3.159 1.00 0.00 N ATOM 635 CA PHE A 41 5.384 7.077 -2.267 1.00 0.00 C ATOM 636 C PHE A 41 5.783 8.318 -2.999 1.00 0.00 C ATOM 637 O PHE A 41 6.286 8.263 -4.129 1.00 0.00 O ATOM 638 CB PHE A 41 6.423 6.849 -1.183 1.00 0.00 C ATOM 639 CG PHE A 41 6.173 5.680 -0.296 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.341 5.798 0.790 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.786 4.464 -0.539 1.00 0.00 C ATOM 642 CE1 PHE A 41 5.119 4.734 1.620 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.565 3.391 0.288 1.00 0.00 C ATOM 644 CZ PHE A 41 5.729 3.528 1.369 1.00 0.00 C ATOM 0 H PHE A 41 6.237 5.783 -3.629 1.00 0.00 H new ATOM 0 HA PHE A 41 4.388 7.185 -1.837 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.396 6.723 -1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.483 7.746 -0.566 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.856 6.742 0.991 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.445 4.358 -1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.465 4.841 2.472 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.046 2.444 0.090 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.551 2.687 2.023 1.00 0.00 H new ATOM 654 N LYS A 42 5.585 9.415 -2.357 1.00 0.00 N ATOM 655 CA LYS A 42 6.019 10.670 -2.846 1.00 0.00 C ATOM 656 C LYS A 42 6.835 11.319 -1.759 1.00 0.00 C ATOM 657 O LYS A 42 6.361 11.486 -0.626 1.00 0.00 O ATOM 658 CB LYS A 42 4.839 11.543 -3.248 1.00 0.00 C ATOM 659 CG LYS A 42 5.228 12.925 -3.757 1.00 0.00 C ATOM 660 CD LYS A 42 4.023 13.774 -4.195 1.00 0.00 C ATOM 661 CE LYS A 42 3.116 14.229 -3.041 1.00 0.00 C ATOM 662 NZ LYS A 42 2.354 13.134 -2.380 1.00 0.00 N ATOM 0 H LYS A 42 5.106 9.463 -1.458 1.00 0.00 H new ATOM 0 HA LYS A 42 6.623 10.538 -3.744 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.270 11.030 -4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.177 11.658 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.770 13.454 -2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.911 12.815 -4.599 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.387 14.655 -4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.428 13.199 -4.905 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.728 14.731 -2.292 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.409 14.967 -3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 1.381 13.451 -2.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.335 12.300 -3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.813 12.885 -1.481 1.00 0.00 H new ATOM 676 N ASP A 43 8.042 11.638 -2.087 1.00 0.00 N ATOM 677 CA ASP A 43 8.987 12.232 -1.169 1.00 0.00 C ATOM 678 C ASP A 43 8.523 13.631 -0.752 1.00 0.00 C ATOM 679 O ASP A 43 8.181 14.455 -1.597 1.00 0.00 O ATOM 680 CB ASP A 43 10.363 12.276 -1.829 1.00 0.00 C ATOM 681 CG ASP A 43 11.386 13.002 -1.018 1.00 0.00 C ATOM 682 OD1 ASP A 43 11.964 12.421 -0.111 1.00 0.00 O ATOM 683 OD2 ASP A 43 11.616 14.171 -1.301 1.00 0.00 O ATOM 0 H ASP A 43 8.420 11.494 -3.023 1.00 0.00 H new ATOM 0 HA ASP A 43 9.050 11.628 -0.264 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.706 11.257 -2.005 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.275 12.756 -2.804 1.00 0.00 H new ATOM 688 N PRO A 44 8.489 13.915 0.555 1.00 0.00 N ATOM 689 CA PRO A 44 7.996 15.195 1.080 1.00 0.00 C ATOM 690 C PRO A 44 9.040 16.316 1.010 1.00 0.00 C ATOM 691 O PRO A 44 8.755 17.471 1.337 1.00 0.00 O ATOM 692 CB PRO A 44 7.689 14.853 2.535 1.00 0.00 C ATOM 693 CG PRO A 44 8.696 13.816 2.890 1.00 0.00 C ATOM 694 CD PRO A 44 8.910 13.004 1.643 1.00 0.00 C ATOM 0 HA PRO A 44 7.149 15.574 0.508 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.778 15.730 3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.673 14.476 2.649 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.628 14.274 3.222 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.340 13.189 3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.952 12.705 1.534 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.316 12.090 1.653 1.00 0.00 H new ATOM 702 N GLU A 45 10.228 15.973 0.584 1.00 0.00 N ATOM 703 CA GLU A 45 11.326 16.897 0.527 1.00 0.00 C ATOM 704 C GLU A 45 11.400 17.523 -0.868 1.00 0.00 C ATOM 705 O GLU A 45 11.420 18.742 -1.021 1.00 0.00 O ATOM 706 CB GLU A 45 12.617 16.125 0.854 1.00 0.00 C ATOM 707 CG GLU A 45 13.888 16.941 0.915 1.00 0.00 C ATOM 708 CD GLU A 45 13.834 18.010 1.953 1.00 0.00 C ATOM 709 OE1 GLU A 45 13.727 17.697 3.161 1.00 0.00 O ATOM 710 OE2 GLU A 45 13.921 19.179 1.592 1.00 0.00 O ATOM 0 H GLU A 45 10.461 15.033 0.264 1.00 0.00 H new ATOM 0 HA GLU A 45 11.192 17.703 1.249 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.484 15.627 1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.748 15.344 0.105 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.730 16.280 1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.071 17.395 -0.059 1.00 0.00 H new ATOM 717 N THR A 46 11.402 16.686 -1.863 1.00 0.00 N ATOM 718 CA THR A 46 11.557 17.104 -3.236 1.00 0.00 C ATOM 719 C THR A 46 10.265 16.974 -4.055 1.00 0.00 C ATOM 720 O THR A 46 10.109 17.636 -5.081 1.00 0.00 O ATOM 721 CB THR A 46 12.674 16.279 -3.900 1.00 0.00 C ATOM 722 OG1 THR A 46 12.431 14.881 -3.685 1.00 0.00 O ATOM 723 CG2 THR A 46 14.034 16.643 -3.333 1.00 0.00 C ATOM 0 H THR A 46 11.295 15.678 -1.748 1.00 0.00 H new ATOM 0 HA THR A 46 11.817 18.163 -3.220 1.00 0.00 H new ATOM 0 HB THR A 46 12.673 16.501 -4.967 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.512 14.678 -2.730 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.804 16.045 -3.821 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.231 17.701 -3.509 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.046 16.446 -2.261 1.00 0.00 H new ATOM 731 N GLY A 47 9.346 16.130 -3.615 1.00 0.00 N ATOM 732 CA GLY A 47 8.134 15.926 -4.370 1.00 0.00 C ATOM 733 C GLY A 47 8.286 14.858 -5.436 1.00 0.00 C ATOM 734 O GLY A 47 7.426 14.710 -6.312 1.00 0.00 O ATOM 0 H GLY A 47 9.418 15.587 -2.755 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.330 15.644 -3.690 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.840 16.865 -4.840 1.00 0.00 H new ATOM 738 N LYS A 48 9.371 14.113 -5.371 1.00 0.00 N ATOM 739 CA LYS A 48 9.613 13.059 -6.333 1.00 0.00 C ATOM 740 C LYS A 48 8.893 11.792 -5.901 1.00 0.00 C ATOM 741 O LYS A 48 8.719 11.542 -4.709 1.00 0.00 O ATOM 742 CB LYS A 48 11.120 12.783 -6.499 1.00 0.00 C ATOM 743 CG LYS A 48 11.810 12.276 -5.238 1.00 0.00 C ATOM 744 CD LYS A 48 13.290 11.983 -5.450 1.00 0.00 C ATOM 745 CE LYS A 48 14.060 13.227 -5.868 1.00 0.00 C ATOM 746 NZ LYS A 48 15.515 12.992 -5.899 1.00 0.00 N ATOM 0 H LYS A 48 10.098 14.218 -4.663 1.00 0.00 H new ATOM 0 HA LYS A 48 9.226 13.385 -7.298 1.00 0.00 H new ATOM 0 HB2 LYS A 48 11.257 12.049 -7.294 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.611 13.700 -6.824 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.701 13.018 -4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.311 11.370 -4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.717 11.584 -4.530 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.402 11.213 -6.213 1.00 0.00 H new ATOM 0 HE2 LYS A 48 13.724 13.547 -6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.839 14.040 -5.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.001 13.864 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.842 12.711 -4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.730 12.234 -6.578 1.00 0.00 H new ATOM 760 N TYR A 49 8.458 11.022 -6.849 1.00 0.00 N ATOM 761 CA TYR A 49 7.819 9.767 -6.557 1.00 0.00 C ATOM 762 C TYR A 49 8.826 8.660 -6.511 1.00 0.00 C ATOM 763 O TYR A 49 9.813 8.669 -7.271 1.00 0.00 O ATOM 764 CB TYR A 49 6.729 9.447 -7.572 1.00 0.00 C ATOM 765 CG TYR A 49 5.394 10.050 -7.241 1.00 0.00 C ATOM 766 CD1 TYR A 49 5.129 11.390 -7.449 1.00 0.00 C ATOM 767 CD2 TYR A 49 4.395 9.260 -6.701 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.900 11.923 -7.128 1.00 0.00 C ATOM 769 CE2 TYR A 49 3.172 9.781 -6.376 1.00 0.00 C ATOM 770 CZ TYR A 49 2.924 11.109 -6.590 1.00 0.00 C ATOM 771 OH TYR A 49 1.695 11.634 -6.249 1.00 0.00 O ATOM 0 H TYR A 49 8.533 11.239 -7.843 1.00 0.00 H new ATOM 0 HA TYR A 49 7.350 9.857 -5.577 1.00 0.00 H new ATOM 0 HB2 TYR A 49 7.044 9.802 -8.553 1.00 0.00 H new ATOM 0 HB3 TYR A 49 6.620 8.365 -7.645 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.894 12.027 -7.868 1.00 0.00 H new ATOM 0 HD2 TYR A 49 4.584 8.210 -6.532 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.701 12.971 -7.296 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.407 9.147 -5.953 1.00 0.00 H new ATOM 0 HH TYR A 49 1.148 10.939 -5.826 1.00 0.00 H new ATOM 781 N PHE A 50 8.631 7.740 -5.611 1.00 0.00 N ATOM 782 CA PHE A 50 9.479 6.594 -5.544 1.00 0.00 C ATOM 783 C PHE A 50 8.689 5.434 -5.013 1.00 0.00 C ATOM 784 O PHE A 50 7.858 5.602 -4.127 1.00 0.00 O ATOM 785 CB PHE A 50 10.716 6.870 -4.638 1.00 0.00 C ATOM 786 CG PHE A 50 10.426 7.104 -3.160 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.886 8.303 -2.710 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.720 6.120 -2.224 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.645 8.509 -1.364 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.480 6.322 -0.878 1.00 0.00 C ATOM 791 CZ PHE A 50 9.942 7.515 -0.448 1.00 0.00 C ATOM 0 H PHE A 50 7.888 7.765 -4.912 1.00 0.00 H new ATOM 0 HA PHE A 50 9.846 6.361 -6.543 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.399 6.025 -4.724 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.238 7.744 -5.028 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.652 9.083 -3.420 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.143 5.182 -2.554 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.225 9.445 -1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.714 5.546 -0.164 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.752 7.675 0.603 1.00 0.00 H new ATOM 801 N ARG A 51 8.885 4.286 -5.573 1.00 0.00 N ATOM 802 CA ARG A 51 8.317 3.127 -5.018 1.00 0.00 C ATOM 803 C ARG A 51 9.342 2.520 -4.094 1.00 0.00 C ATOM 804 O ARG A 51 10.542 2.537 -4.388 1.00 0.00 O ATOM 805 CB ARG A 51 7.862 2.142 -6.093 1.00 0.00 C ATOM 806 CG ARG A 51 8.961 1.518 -6.933 1.00 0.00 C ATOM 807 CD ARG A 51 8.374 0.515 -7.908 1.00 0.00 C ATOM 808 NE ARG A 51 9.400 -0.171 -8.683 1.00 0.00 N ATOM 809 CZ ARG A 51 9.179 -0.900 -9.781 1.00 0.00 C ATOM 810 NH1 ARG A 51 7.959 -1.010 -10.291 1.00 0.00 N ATOM 811 NH2 ARG A 51 10.192 -1.518 -10.371 1.00 0.00 N ATOM 0 H ARG A 51 9.438 4.137 -6.417 1.00 0.00 H new ATOM 0 HA ARG A 51 7.416 3.382 -4.461 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.302 1.341 -5.610 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.170 2.657 -6.760 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.497 2.295 -7.479 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.687 1.025 -6.286 1.00 0.00 H new ATOM 0 HD2 ARG A 51 7.785 -0.220 -7.359 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.692 1.028 -8.586 1.00 0.00 H new ATOM 0 HE ARG A 51 10.364 -0.088 -8.361 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.175 -0.535 -9.844 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.805 -1.570 -11.130 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.133 -1.436 -9.987 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.030 -2.076 -11.209 1.00 0.00 H new ATOM 825 N HIS A 52 8.905 2.045 -2.989 1.00 0.00 N ATOM 826 CA HIS A 52 9.789 1.505 -1.994 1.00 0.00 C ATOM 827 C HIS A 52 9.078 0.338 -1.399 1.00 0.00 C ATOM 828 O HIS A 52 7.844 0.377 -1.274 1.00 0.00 O ATOM 829 CB HIS A 52 10.051 2.576 -0.917 1.00 0.00 C ATOM 830 CG HIS A 52 11.118 2.262 0.102 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.910 1.466 1.213 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.394 2.704 0.205 1.00 0.00 C ATOM 833 CE1 HIS A 52 12.001 1.449 1.947 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.908 2.185 1.359 1.00 0.00 N ATOM 0 H HIS A 52 7.918 2.014 -2.735 1.00 0.00 H new ATOM 0 HA HIS A 52 10.749 1.206 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.322 3.505 -1.419 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.117 2.761 -0.386 1.00 0.00 H new ATOM 0 HD1 HIS A 52 10.046 0.970 1.429 1.00 0.00 H new ATOM 0 HD2 HIS A 52 12.909 3.346 -0.494 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.127 0.917 2.878 1.00 0.00 H new ATOM 843 N LYS A 53 9.793 -0.705 -1.062 1.00 0.00 N ATOM 844 CA LYS A 53 9.140 -1.825 -0.484 1.00 0.00 C ATOM 845 C LYS A 53 8.749 -1.532 0.957 1.00 0.00 C ATOM 846 O LYS A 53 9.480 -0.845 1.691 1.00 0.00 O ATOM 847 CB LYS A 53 9.873 -3.190 -0.742 1.00 0.00 C ATOM 848 CG LYS A 53 11.278 -3.403 -0.154 1.00 0.00 C ATOM 849 CD LYS A 53 11.270 -3.697 1.344 1.00 0.00 C ATOM 850 CE LYS A 53 10.425 -4.938 1.703 1.00 0.00 C ATOM 851 NZ LYS A 53 10.851 -6.190 1.044 1.00 0.00 N ATOM 0 H LYS A 53 10.803 -0.792 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 53 8.199 -1.983 -1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.232 -3.985 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 53 9.943 -3.327 -1.821 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.761 -4.229 -0.676 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.880 -2.513 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.294 -3.848 1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.880 -2.830 1.878 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.458 -5.083 2.783 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.386 -4.741 1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 10.550 -7.004 1.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 10.416 -6.251 0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 11.887 -6.197 0.949 1.00 0.00 H new ATOM 865 N LEU A 54 7.593 -1.983 1.317 1.00 0.00 N ATOM 866 CA LEU A 54 6.991 -1.717 2.605 1.00 0.00 C ATOM 867 C LEU A 54 7.513 -2.760 3.581 1.00 0.00 C ATOM 868 O LEU A 54 8.388 -3.533 3.230 1.00 0.00 O ATOM 869 CB LEU A 54 5.464 -1.906 2.475 1.00 0.00 C ATOM 870 CG LEU A 54 4.789 -1.308 1.245 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.321 -1.684 1.197 1.00 0.00 C ATOM 872 CD2 LEU A 54 4.933 0.183 1.254 1.00 0.00 C ATOM 0 H LEU A 54 7.014 -2.566 0.712 1.00 0.00 H new ATOM 0 HA LEU A 54 7.224 -0.708 2.944 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.254 -2.975 2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.994 -1.477 3.360 1.00 0.00 H new ATOM 0 HG LEU A 54 5.277 -1.712 0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.862 -1.246 0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.224 -2.769 1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.820 -1.308 2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.448 0.601 0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.465 0.588 2.151 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.991 0.446 1.245 1.00 0.00 H new ATOM 884 N PRO A 55 7.073 -2.778 4.831 1.00 0.00 N ATOM 885 CA PRO A 55 7.328 -3.911 5.675 1.00 0.00 C ATOM 886 C PRO A 55 6.522 -5.046 5.071 1.00 0.00 C ATOM 887 O PRO A 55 5.366 -4.854 4.736 1.00 0.00 O ATOM 888 CB PRO A 55 6.770 -3.480 7.047 1.00 0.00 C ATOM 889 CG PRO A 55 6.674 -1.994 6.948 1.00 0.00 C ATOM 890 CD PRO A 55 6.309 -1.741 5.526 1.00 0.00 C ATOM 0 HA PRO A 55 8.368 -4.223 5.769 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.797 -3.931 7.241 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.430 -3.784 7.860 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.920 -1.598 7.628 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.619 -1.516 7.207 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.237 -1.840 5.355 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.592 -0.739 5.203 1.00 0.00 H new ATOM 898 N ASP A 56 7.090 -6.202 4.899 1.00 0.00 N ATOM 899 CA ASP A 56 6.354 -7.257 4.209 1.00 0.00 C ATOM 900 C ASP A 56 5.275 -7.842 5.106 1.00 0.00 C ATOM 901 O ASP A 56 4.412 -8.612 4.676 1.00 0.00 O ATOM 902 CB ASP A 56 7.272 -8.332 3.603 1.00 0.00 C ATOM 903 CG ASP A 56 8.215 -7.774 2.535 1.00 0.00 C ATOM 904 OD1 ASP A 56 7.751 -7.193 1.533 1.00 0.00 O ATOM 905 OD2 ASP A 56 9.464 -7.931 2.677 1.00 0.00 O ATOM 0 H ASP A 56 8.029 -6.449 5.210 1.00 0.00 H new ATOM 0 HA ASP A 56 5.855 -6.797 3.356 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.861 -8.790 4.398 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.660 -9.120 3.165 1.00 0.00 H new ATOM 910 N ASP A 57 5.314 -7.422 6.351 1.00 0.00 N ATOM 911 CA ASP A 57 4.335 -7.790 7.349 1.00 0.00 C ATOM 912 C ASP A 57 3.138 -6.816 7.312 1.00 0.00 C ATOM 913 O ASP A 57 2.066 -7.112 7.839 1.00 0.00 O ATOM 914 CB ASP A 57 4.994 -7.774 8.726 1.00 0.00 C ATOM 915 CG ASP A 57 4.080 -8.242 9.824 1.00 0.00 C ATOM 916 OD1 ASP A 57 3.718 -9.437 9.833 1.00 0.00 O ATOM 917 OD2 ASP A 57 3.719 -7.431 10.702 1.00 0.00 O ATOM 0 H ASP A 57 6.043 -6.802 6.705 1.00 0.00 H new ATOM 0 HA ASP A 57 3.962 -8.792 7.139 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.881 -8.408 8.705 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.331 -6.762 8.949 1.00 0.00 H new ATOM 922 N TYR A 58 3.331 -5.684 6.629 1.00 0.00 N ATOM 923 CA TYR A 58 2.320 -4.619 6.486 1.00 0.00 C ATOM 924 C TYR A 58 1.063 -5.174 5.794 1.00 0.00 C ATOM 925 O TYR A 58 1.161 -5.818 4.741 1.00 0.00 O ATOM 926 CB TYR A 58 2.950 -3.464 5.680 1.00 0.00 C ATOM 927 CG TYR A 58 2.081 -2.270 5.344 1.00 0.00 C ATOM 928 CD1 TYR A 58 1.985 -1.182 6.197 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.391 -2.218 4.150 1.00 0.00 C ATOM 930 CE1 TYR A 58 1.218 -0.084 5.859 1.00 0.00 C ATOM 931 CE2 TYR A 58 0.628 -1.125 3.806 1.00 0.00 C ATOM 932 CZ TYR A 58 0.542 -0.066 4.658 1.00 0.00 C ATOM 933 OH TYR A 58 -0.227 1.024 4.310 1.00 0.00 O ATOM 0 H TYR A 58 4.207 -5.473 6.150 1.00 0.00 H new ATOM 0 HA TYR A 58 2.011 -4.246 7.463 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.814 -3.101 6.237 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.325 -3.877 4.744 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.516 -1.193 7.137 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.451 -3.054 3.469 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.148 0.757 6.533 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.100 -1.107 2.864 1.00 0.00 H new ATOM 0 HH TYR A 58 0.087 1.815 4.796 1.00 0.00 H new ATOM 943 N PRO A 59 -0.118 -4.946 6.367 1.00 0.00 N ATOM 944 CA PRO A 59 -1.348 -5.495 5.858 1.00 0.00 C ATOM 945 C PRO A 59 -1.952 -4.652 4.738 1.00 0.00 C ATOM 946 O PRO A 59 -2.271 -3.469 4.913 1.00 0.00 O ATOM 947 CB PRO A 59 -2.255 -5.511 7.086 1.00 0.00 C ATOM 948 CG PRO A 59 -1.781 -4.384 7.940 1.00 0.00 C ATOM 949 CD PRO A 59 -0.348 -4.105 7.552 1.00 0.00 C ATOM 0 HA PRO A 59 -1.204 -6.477 5.407 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.300 -5.379 6.805 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.185 -6.462 7.615 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.400 -3.500 7.789 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.850 -4.645 8.996 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -0.196 -3.050 7.325 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.339 -4.360 8.359 1.00 0.00 H new ATOM 957 N ILE A 60 -2.064 -5.241 3.592 1.00 0.00 N ATOM 958 CA ILE A 60 -2.673 -4.589 2.463 1.00 0.00 C ATOM 959 C ILE A 60 -3.984 -5.258 2.102 1.00 0.00 C ATOM 960 O ILE A 60 -3.976 -6.383 1.590 1.00 0.00 O ATOM 961 CB ILE A 60 -1.729 -4.435 1.229 1.00 0.00 C ATOM 962 CG1 ILE A 60 -1.104 -5.773 0.803 1.00 0.00 C ATOM 963 CG2 ILE A 60 -0.653 -3.414 1.529 1.00 0.00 C ATOM 964 CD1 ILE A 60 -0.214 -5.677 -0.420 1.00 0.00 C ATOM 965 OXT ILE A 60 -5.054 -4.660 2.353 1.00 0.00 O ATOM 0 H ILE A 60 -1.738 -6.189 3.405 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.882 -3.566 2.777 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.333 -4.088 0.391 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.521 -6.170 1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.902 -6.488 0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.002 -3.311 0.664 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.116 -2.452 1.750 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -0.070 -3.742 2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.188 -6.662 -0.656 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.796 -5.311 -1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.607 -4.989 -0.219 1.00 0.00 H new