USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 146:sc= 0.0103 (180deg=0) USER MOD Single : A 2 SER OG : rot 35:sc= 0.253 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.0544 (180deg=-0.315) USER MOD Single : A 10 GLN : amide:sc= -0.226 K(o=-0.23,f=-1.7!) USER MOD Single : A 11 HIS : no HD1:sc=-0.00908 X(o=-0.0091,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc=-0.00613 (180deg=-0.124) USER MOD Single : A 19 TYR OH : rot -172:sc= 0.193 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.515 K(o=-0.51,f=-1.7!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.472 -17.263 -6.000 1.00 0.00 N ATOM 2 CA GLY A 1 -14.598 -16.107 -5.929 1.00 0.00 C ATOM 3 C GLY A 1 -14.177 -15.613 -7.299 1.00 0.00 C ATOM 4 O GLY A 1 -13.942 -16.409 -8.208 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.286 -17.889 -5.191 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.464 -16.951 -5.975 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.294 -17.779 -6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.107 -15.303 -5.397 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.711 -16.361 -5.349 1.00 0.00 H new ATOM 8 N SER A 2 -14.084 -14.295 -7.448 1.00 0.00 N ATOM 9 CA SER A 2 -13.693 -13.696 -8.719 1.00 0.00 C ATOM 10 C SER A 2 -12.346 -14.239 -9.185 1.00 0.00 C ATOM 11 O SER A 2 -11.323 -14.037 -8.531 1.00 0.00 O ATOM 12 CB SER A 2 -13.625 -12.173 -8.589 1.00 0.00 C ATOM 13 OG SER A 2 -12.817 -11.791 -7.489 1.00 0.00 O ATOM 0 H SER A 2 -14.274 -13.622 -6.705 1.00 0.00 H new ATOM 0 HA SER A 2 -14.446 -13.957 -9.462 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.222 -11.744 -9.507 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.630 -11.770 -8.463 1.00 0.00 H new ATOM 0 HG SER A 2 -12.075 -12.424 -7.393 1.00 0.00 H new ATOM 19 N SER A 3 -12.354 -14.930 -10.320 1.00 0.00 N ATOM 20 CA SER A 3 -11.134 -15.506 -10.873 1.00 0.00 C ATOM 21 C SER A 3 -10.400 -14.491 -11.743 1.00 0.00 C ATOM 22 O SER A 3 -11.010 -13.586 -12.311 1.00 0.00 O ATOM 23 CB SER A 3 -11.462 -16.756 -11.693 1.00 0.00 C ATOM 24 OG SER A 3 -12.101 -16.413 -12.911 1.00 0.00 O ATOM 0 H SER A 3 -13.192 -15.105 -10.875 1.00 0.00 H new ATOM 0 HA SER A 3 -10.484 -15.784 -10.044 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.546 -17.308 -11.902 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.107 -17.416 -11.113 1.00 0.00 H new ATOM 0 HG SER A 3 -12.299 -17.228 -13.418 1.00 0.00 H new ATOM 30 N GLY A 4 -9.083 -14.649 -11.844 1.00 0.00 N ATOM 31 CA GLY A 4 -8.286 -13.740 -12.645 1.00 0.00 C ATOM 32 C GLY A 4 -6.798 -13.913 -12.412 1.00 0.00 C ATOM 33 O GLY A 4 -6.124 -12.993 -11.949 1.00 0.00 O ATOM 0 H GLY A 4 -8.555 -15.391 -11.385 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.506 -13.902 -13.700 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.570 -12.713 -12.414 1.00 0.00 H new ATOM 37 N SER A 5 -6.284 -15.097 -12.731 1.00 0.00 N ATOM 38 CA SER A 5 -4.868 -15.390 -12.548 1.00 0.00 C ATOM 39 C SER A 5 -4.002 -14.328 -13.218 1.00 0.00 C ATOM 40 O SER A 5 -3.226 -13.636 -12.557 1.00 0.00 O ATOM 41 CB SER A 5 -4.533 -16.770 -13.117 1.00 0.00 C ATOM 42 OG SER A 5 -4.929 -17.799 -12.227 1.00 0.00 O ATOM 0 H SER A 5 -6.828 -15.869 -13.117 1.00 0.00 H new ATOM 0 HA SER A 5 -4.657 -15.385 -11.479 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.033 -16.902 -14.076 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.461 -16.839 -13.304 1.00 0.00 H new ATOM 0 HG SER A 5 -4.705 -18.671 -12.615 1.00 0.00 H new ATOM 48 N SER A 6 -4.141 -14.203 -14.534 1.00 0.00 N ATOM 49 CA SER A 6 -3.370 -13.228 -15.295 1.00 0.00 C ATOM 50 C SER A 6 -4.291 -12.225 -15.983 1.00 0.00 C ATOM 51 O SER A 6 -4.139 -11.938 -17.170 1.00 0.00 O ATOM 52 CB SER A 6 -2.499 -13.935 -16.336 1.00 0.00 C ATOM 53 OG SER A 6 -3.292 -14.687 -17.238 1.00 0.00 O ATOM 0 H SER A 6 -4.781 -14.765 -15.095 1.00 0.00 H new ATOM 0 HA SER A 6 -2.727 -12.688 -14.600 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.915 -13.198 -16.887 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.789 -14.593 -15.835 1.00 0.00 H new ATOM 0 HG SER A 6 -2.712 -15.128 -17.894 1.00 0.00 H new ATOM 59 N GLY A 7 -5.247 -11.693 -15.227 1.00 0.00 N ATOM 60 CA GLY A 7 -6.179 -10.728 -15.779 1.00 0.00 C ATOM 61 C GLY A 7 -6.215 -9.437 -14.986 1.00 0.00 C ATOM 62 O GLY A 7 -5.661 -8.423 -15.412 1.00 0.00 O ATOM 0 H GLY A 7 -5.392 -11.914 -14.242 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.902 -10.509 -16.810 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.178 -11.164 -15.802 1.00 0.00 H new ATOM 66 N ILE A 8 -6.870 -9.473 -13.830 1.00 0.00 N ATOM 67 CA ILE A 8 -6.976 -8.297 -12.976 1.00 0.00 C ATOM 68 C ILE A 8 -6.763 -8.660 -11.511 1.00 0.00 C ATOM 69 O ILE A 8 -7.532 -9.429 -10.932 1.00 0.00 O ATOM 70 CB ILE A 8 -8.347 -7.612 -13.129 1.00 0.00 C ATOM 71 CG1 ILE A 8 -8.286 -6.176 -12.605 1.00 0.00 C ATOM 72 CG2 ILE A 8 -9.420 -8.404 -12.397 1.00 0.00 C ATOM 73 CD1 ILE A 8 -7.706 -6.065 -11.213 1.00 0.00 C ATOM 0 H ILE A 8 -7.335 -10.304 -13.464 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.196 -7.606 -13.294 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.605 -7.581 -14.188 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.687 -5.574 -13.288 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -9.291 -5.755 -12.606 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -10.383 -7.907 -12.515 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.477 -9.410 -12.813 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.169 -8.463 -11.338 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.693 -5.019 -10.906 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.317 -6.640 -10.517 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.689 -6.456 -11.211 1.00 0.00 H new ATOM 85 N LYS A 9 -5.715 -8.102 -10.915 1.00 0.00 N ATOM 86 CA LYS A 9 -5.401 -8.363 -9.515 1.00 0.00 C ATOM 87 C LYS A 9 -5.326 -7.063 -8.722 1.00 0.00 C ATOM 88 O LYS A 9 -5.323 -5.974 -9.297 1.00 0.00 O ATOM 89 CB LYS A 9 -4.076 -9.120 -9.401 1.00 0.00 C ATOM 90 CG LYS A 9 -2.857 -8.258 -9.679 1.00 0.00 C ATOM 91 CD LYS A 9 -2.487 -8.274 -11.153 1.00 0.00 C ATOM 92 CE LYS A 9 -1.608 -9.469 -11.493 1.00 0.00 C ATOM 93 NZ LYS A 9 -0.247 -9.343 -10.901 1.00 0.00 N ATOM 0 H LYS A 9 -5.068 -7.465 -11.380 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.200 -8.976 -9.098 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.992 -9.540 -8.399 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.085 -9.958 -10.098 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.055 -7.234 -9.364 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.014 -8.616 -9.088 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.394 -8.304 -11.757 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.965 -7.352 -11.408 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.079 -10.382 -11.129 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.526 -9.563 -12.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.412 -9.968 -11.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.077 -8.358 -10.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.278 -9.615 -9.898 1.00 0.00 H new ATOM 107 N GLN A 10 -5.262 -7.184 -7.400 1.00 0.00 N ATOM 108 CA GLN A 10 -5.185 -6.016 -6.529 1.00 0.00 C ATOM 109 C GLN A 10 -3.931 -6.065 -5.663 1.00 0.00 C ATOM 110 O GLN A 10 -3.986 -5.820 -4.458 1.00 0.00 O ATOM 111 CB GLN A 10 -6.429 -5.933 -5.642 1.00 0.00 C ATOM 112 CG GLN A 10 -7.682 -5.508 -6.390 1.00 0.00 C ATOM 113 CD GLN A 10 -8.955 -5.956 -5.698 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.966 -6.958 -4.983 1.00 0.00 O ATOM 115 NE2 GLN A 10 -10.036 -5.214 -5.908 1.00 0.00 N ATOM 0 H GLN A 10 -5.262 -8.078 -6.909 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.135 -5.127 -7.158 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.603 -6.906 -5.182 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.242 -5.227 -4.833 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.690 -4.423 -6.490 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.656 -5.921 -7.398 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -9.981 -4.391 -6.508 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.921 -5.467 -5.469 1.00 0.00 H new ATOM 124 N HIS A 11 -2.800 -6.383 -6.286 1.00 0.00 N ATOM 125 CA HIS A 11 -1.531 -6.463 -5.572 1.00 0.00 C ATOM 126 C HIS A 11 -0.611 -5.312 -5.967 1.00 0.00 C ATOM 127 O HIS A 11 -0.440 -5.019 -7.151 1.00 0.00 O ATOM 128 CB HIS A 11 -0.845 -7.800 -5.856 1.00 0.00 C ATOM 129 CG HIS A 11 -1.687 -8.990 -5.510 1.00 0.00 C ATOM 130 ND1 HIS A 11 -1.503 -10.232 -6.080 1.00 0.00 N ATOM 131 CD2 HIS A 11 -2.720 -9.123 -4.646 1.00 0.00 C ATOM 132 CE1 HIS A 11 -2.389 -11.077 -5.582 1.00 0.00 C ATOM 133 NE2 HIS A 11 -3.139 -10.429 -4.710 1.00 0.00 N ATOM 0 H HIS A 11 -2.737 -6.589 -7.283 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.738 -6.389 -4.504 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.581 -7.847 -6.913 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.087 -7.848 -5.292 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.137 -8.346 -4.022 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.483 -12.120 -5.844 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.905 -10.833 -4.171 1.00 0.00 H new ATOM 141 N CYS A 12 -0.021 -4.663 -4.969 1.00 0.00 N ATOM 142 CA CYS A 12 0.881 -3.543 -5.212 1.00 0.00 C ATOM 143 C CYS A 12 2.025 -3.956 -6.134 1.00 0.00 C ATOM 144 O CYS A 12 2.153 -5.126 -6.495 1.00 0.00 O ATOM 145 CB CYS A 12 1.441 -3.017 -3.889 1.00 0.00 C ATOM 146 SG CYS A 12 1.828 -1.237 -3.901 1.00 0.00 S ATOM 0 H CYS A 12 -0.151 -4.893 -3.984 1.00 0.00 H new ATOM 0 HA CYS A 12 0.314 -2.750 -5.700 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.719 -3.216 -3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.346 -3.573 -3.643 1.00 0.00 H new ATOM 151 N ARG A 13 2.853 -2.987 -6.510 1.00 0.00 N ATOM 152 CA ARG A 13 3.985 -3.249 -7.390 1.00 0.00 C ATOM 153 C ARG A 13 5.306 -3.037 -6.654 1.00 0.00 C ATOM 154 O ARG A 13 6.212 -3.866 -6.734 1.00 0.00 O ATOM 155 CB ARG A 13 3.923 -2.341 -8.619 1.00 0.00 C ATOM 156 CG ARG A 13 5.049 -2.582 -9.612 1.00 0.00 C ATOM 157 CD ARG A 13 4.731 -1.981 -10.972 1.00 0.00 C ATOM 158 NE ARG A 13 5.940 -1.684 -11.735 1.00 0.00 N ATOM 159 CZ ARG A 13 5.943 -1.439 -13.041 1.00 0.00 C ATOM 160 NH1 ARG A 13 4.807 -1.457 -13.725 1.00 0.00 N ATOM 161 NH2 ARG A 13 7.084 -1.176 -13.665 1.00 0.00 N ATOM 0 H ARG A 13 2.761 -2.014 -6.219 1.00 0.00 H new ATOM 0 HA ARG A 13 3.930 -4.289 -7.712 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.968 -2.490 -9.123 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.953 -1.301 -8.294 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.973 -2.149 -9.229 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.219 -3.653 -9.717 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.107 -2.673 -11.537 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.153 -1.067 -10.838 1.00 0.00 H new ATOM 0 HE ARG A 13 6.831 -1.663 -11.238 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.928 -1.659 -13.249 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.812 -1.269 -14.727 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.960 -1.162 -13.142 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.085 -0.988 -14.668 1.00 0.00 H new ATOM 175 N PHE A 14 5.407 -1.922 -5.939 1.00 0.00 N ATOM 176 CA PHE A 14 6.616 -1.600 -5.191 1.00 0.00 C ATOM 177 C PHE A 14 6.818 -2.579 -4.037 1.00 0.00 C ATOM 178 O PHE A 14 7.801 -3.320 -4.002 1.00 0.00 O ATOM 179 CB PHE A 14 6.544 -0.169 -4.654 1.00 0.00 C ATOM 180 CG PHE A 14 6.272 0.857 -5.716 1.00 0.00 C ATOM 181 CD1 PHE A 14 4.972 1.192 -6.057 1.00 0.00 C ATOM 182 CD2 PHE A 14 7.317 1.485 -6.375 1.00 0.00 C ATOM 183 CE1 PHE A 14 4.718 2.136 -7.034 1.00 0.00 C ATOM 184 CE2 PHE A 14 7.069 2.430 -7.352 1.00 0.00 C ATOM 185 CZ PHE A 14 5.768 2.755 -7.683 1.00 0.00 C ATOM 0 H PHE A 14 4.666 -1.226 -5.862 1.00 0.00 H new ATOM 0 HA PHE A 14 7.466 -1.683 -5.869 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.762 -0.113 -3.897 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.485 0.073 -4.159 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.147 0.710 -5.554 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.336 1.233 -6.122 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.700 2.389 -7.290 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.892 2.914 -7.857 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.572 3.492 -8.448 1.00 0.00 H new ATOM 195 N CYS A 15 5.881 -2.575 -3.095 1.00 0.00 N ATOM 196 CA CYS A 15 5.955 -3.460 -1.939 1.00 0.00 C ATOM 197 C CYS A 15 5.238 -4.779 -2.217 1.00 0.00 C ATOM 198 O CYS A 15 5.298 -5.712 -1.416 1.00 0.00 O ATOM 199 CB CYS A 15 5.342 -2.783 -0.712 1.00 0.00 C ATOM 200 SG CYS A 15 3.523 -2.688 -0.746 1.00 0.00 S ATOM 0 H CYS A 15 5.061 -1.968 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 15 7.006 -3.672 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.650 -3.326 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.746 -1.774 -0.627 1.00 0.00 H new ATOM 205 N LYS A 16 4.561 -4.849 -3.358 1.00 0.00 N ATOM 206 CA LYS A 16 3.834 -6.052 -3.745 1.00 0.00 C ATOM 207 C LYS A 16 3.048 -6.614 -2.565 1.00 0.00 C ATOM 208 O LYS A 16 3.158 -7.796 -2.238 1.00 0.00 O ATOM 209 CB LYS A 16 4.804 -7.110 -4.276 1.00 0.00 C ATOM 210 CG LYS A 16 5.089 -6.982 -5.762 1.00 0.00 C ATOM 211 CD LYS A 16 6.474 -7.500 -6.111 1.00 0.00 C ATOM 212 CE LYS A 16 6.701 -7.517 -7.615 1.00 0.00 C ATOM 213 NZ LYS A 16 6.132 -8.739 -8.248 1.00 0.00 N ATOM 0 H LYS A 16 4.501 -4.086 -4.032 1.00 0.00 H new ATOM 0 HA LYS A 16 3.131 -5.785 -4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.743 -7.038 -3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.393 -8.100 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.339 -7.537 -6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.004 -5.937 -6.061 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.228 -6.873 -5.635 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.598 -8.507 -5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.247 -6.632 -8.061 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.770 -7.465 -7.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.307 -8.713 -9.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.583 -9.583 -7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.108 -8.776 -8.073 1.00 0.00 H new ATOM 227 N LYS A 17 2.252 -5.761 -1.930 1.00 0.00 N ATOM 228 CA LYS A 17 1.444 -6.173 -0.788 1.00 0.00 C ATOM 229 C LYS A 17 0.047 -6.593 -1.233 1.00 0.00 C ATOM 230 O LYS A 17 -0.286 -6.524 -2.416 1.00 0.00 O ATOM 231 CB LYS A 17 1.345 -5.035 0.230 1.00 0.00 C ATOM 232 CG LYS A 17 2.462 -5.041 1.260 1.00 0.00 C ATOM 233 CD LYS A 17 2.343 -3.868 2.219 1.00 0.00 C ATOM 234 CE LYS A 17 1.437 -4.200 3.395 1.00 0.00 C ATOM 235 NZ LYS A 17 1.234 -3.026 4.288 1.00 0.00 N ATOM 0 H LYS A 17 2.149 -4.779 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 17 1.931 -7.029 -0.321 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.356 -4.083 -0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.387 -5.102 0.745 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.436 -5.975 1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.426 -5.001 0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.332 -3.595 2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.949 -3.001 1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.472 -4.545 3.024 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.870 -5.021 3.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.611 -3.293 5.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.152 -2.712 4.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.797 -2.251 3.749 1.00 0.00 H new ATOM 249 N LYS A 18 -0.768 -7.028 -0.278 1.00 0.00 N ATOM 250 CA LYS A 18 -2.130 -7.457 -0.570 1.00 0.00 C ATOM 251 C LYS A 18 -3.146 -6.560 0.130 1.00 0.00 C ATOM 252 O LYS A 18 -2.972 -6.200 1.295 1.00 0.00 O ATOM 253 CB LYS A 18 -2.334 -8.911 -0.136 1.00 0.00 C ATOM 254 CG LYS A 18 -1.539 -9.909 -0.959 1.00 0.00 C ATOM 255 CD LYS A 18 -1.315 -11.206 -0.200 1.00 0.00 C ATOM 256 CE LYS A 18 -0.132 -11.099 0.750 1.00 0.00 C ATOM 257 NZ LYS A 18 1.167 -11.099 0.021 1.00 0.00 N ATOM 0 H LYS A 18 -0.508 -7.093 0.706 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.284 -7.380 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.052 -9.011 0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.394 -9.157 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.067 -10.118 -1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.577 -9.474 -1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.213 -11.459 0.363 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.143 -12.017 -0.907 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.219 -10.185 1.337 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.154 -11.932 1.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.943 -11.263 0.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.164 -11.854 -0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.303 -10.180 -0.446 1.00 0.00 H new ATOM 271 N TYR A 19 -4.205 -6.202 -0.587 1.00 0.00 N ATOM 272 CA TYR A 19 -5.248 -5.346 -0.034 1.00 0.00 C ATOM 273 C TYR A 19 -6.632 -5.921 -0.317 1.00 0.00 C ATOM 274 O TYR A 19 -6.785 -6.826 -1.137 1.00 0.00 O ATOM 275 CB TYR A 19 -5.141 -3.935 -0.617 1.00 0.00 C ATOM 276 CG TYR A 19 -4.251 -3.014 0.187 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.683 -2.478 1.394 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.979 -2.680 -0.260 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.875 -1.636 2.132 1.00 0.00 C ATOM 280 CE2 TYR A 19 -2.163 -1.839 0.472 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.615 -1.319 1.667 1.00 0.00 C ATOM 282 OH TYR A 19 -1.805 -0.481 2.399 1.00 0.00 O ATOM 0 H TYR A 19 -4.364 -6.491 -1.552 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.108 -5.298 1.046 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.757 -4.000 -1.635 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.138 -3.500 -0.679 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.668 -2.724 1.761 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.622 -3.085 -1.196 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.227 -1.228 3.068 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.176 -1.590 0.110 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.007 -0.259 1.876 1.00 0.00 H new ATOM 292 N SER A 20 -7.639 -5.388 0.368 1.00 0.00 N ATOM 293 CA SER A 20 -9.011 -5.849 0.193 1.00 0.00 C ATOM 294 C SER A 20 -9.556 -5.430 -1.169 1.00 0.00 C ATOM 295 O SER A 20 -10.045 -6.260 -1.936 1.00 0.00 O ATOM 296 CB SER A 20 -9.903 -5.293 1.305 1.00 0.00 C ATOM 297 OG SER A 20 -11.219 -5.811 1.210 1.00 0.00 O ATOM 0 H SER A 20 -7.530 -4.637 1.049 1.00 0.00 H new ATOM 0 HA SER A 20 -9.012 -6.938 0.245 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.479 -5.546 2.277 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.932 -4.205 1.243 1.00 0.00 H new ATOM 0 HG SER A 20 -11.769 -5.442 1.932 1.00 0.00 H new ATOM 303 N ASP A 21 -9.469 -4.137 -1.462 1.00 0.00 N ATOM 304 CA ASP A 21 -9.952 -3.607 -2.731 1.00 0.00 C ATOM 305 C ASP A 21 -8.862 -2.805 -3.435 1.00 0.00 C ATOM 306 O ASP A 21 -7.844 -2.459 -2.834 1.00 0.00 O ATOM 307 CB ASP A 21 -11.183 -2.728 -2.506 1.00 0.00 C ATOM 308 CG ASP A 21 -11.042 -1.834 -1.290 1.00 0.00 C ATOM 309 OD1 ASP A 21 -10.122 -0.991 -1.278 1.00 0.00 O ATOM 310 OD2 ASP A 21 -11.852 -1.979 -0.350 1.00 0.00 O ATOM 0 H ASP A 21 -9.068 -3.437 -0.838 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.227 -4.449 -3.366 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.352 -2.111 -3.389 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -12.062 -3.362 -2.387 1.00 0.00 H new ATOM 315 N VAL A 22 -9.081 -2.512 -4.713 1.00 0.00 N ATOM 316 CA VAL A 22 -8.117 -1.751 -5.499 1.00 0.00 C ATOM 317 C VAL A 22 -8.088 -0.289 -5.067 1.00 0.00 C ATOM 318 O VAL A 22 -7.027 0.333 -5.014 1.00 0.00 O ATOM 319 CB VAL A 22 -8.438 -1.824 -7.004 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.535 -0.833 -7.364 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.185 -1.568 -7.828 1.00 0.00 C ATOM 0 H VAL A 22 -9.918 -2.790 -5.226 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.139 -2.199 -5.321 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.798 -2.827 -7.234 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.749 -0.898 -8.431 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.437 -1.067 -6.798 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.206 0.178 -7.121 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.430 -1.623 -8.889 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.794 -0.577 -7.597 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.433 -2.320 -7.589 1.00 0.00 H new ATOM 331 N LYS A 23 -9.260 0.254 -4.758 1.00 0.00 N ATOM 332 CA LYS A 23 -9.370 1.643 -4.328 1.00 0.00 C ATOM 333 C LYS A 23 -8.380 1.946 -3.208 1.00 0.00 C ATOM 334 O LYS A 23 -7.636 2.924 -3.273 1.00 0.00 O ATOM 335 CB LYS A 23 -10.796 1.941 -3.857 1.00 0.00 C ATOM 336 CG LYS A 23 -11.859 1.615 -4.893 1.00 0.00 C ATOM 337 CD LYS A 23 -11.894 2.653 -6.002 1.00 0.00 C ATOM 338 CE LYS A 23 -10.957 2.283 -7.141 1.00 0.00 C ATOM 339 NZ LYS A 23 -11.446 2.797 -8.451 1.00 0.00 N ATOM 0 H LYS A 23 -10.148 -0.247 -4.797 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.134 2.281 -5.180 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.997 1.370 -2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.869 2.996 -3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.663 0.632 -5.320 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.835 1.564 -4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.911 2.747 -6.382 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.613 3.626 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.964 2.686 -6.940 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.856 1.199 -7.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.780 2.524 -9.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.382 2.393 -8.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.518 3.834 -8.412 1.00 0.00 H new ATOM 353 N ASN A 24 -8.377 1.101 -2.183 1.00 0.00 N ATOM 354 CA ASN A 24 -7.477 1.278 -1.049 1.00 0.00 C ATOM 355 C ASN A 24 -6.019 1.189 -1.492 1.00 0.00 C ATOM 356 O ASN A 24 -5.175 1.967 -1.045 1.00 0.00 O ATOM 357 CB ASN A 24 -7.760 0.225 0.024 1.00 0.00 C ATOM 358 CG ASN A 24 -8.933 0.602 0.909 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.198 1.782 1.137 1.00 0.00 O ATOM 360 ND2 ASN A 24 -9.642 -0.402 1.411 1.00 0.00 N ATOM 0 H ASN A 24 -8.987 0.287 -2.114 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.652 2.269 -0.631 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.963 -0.733 -0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.871 0.091 0.641 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.443 -0.210 2.013 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.386 -1.365 1.195 1.00 0.00 H new ATOM 367 N LEU A 25 -5.732 0.237 -2.372 1.00 0.00 N ATOM 368 CA LEU A 25 -4.376 0.047 -2.877 1.00 0.00 C ATOM 369 C LEU A 25 -3.842 1.331 -3.503 1.00 0.00 C ATOM 370 O LEU A 25 -2.816 1.861 -3.075 1.00 0.00 O ATOM 371 CB LEU A 25 -4.349 -1.085 -3.906 1.00 0.00 C ATOM 372 CG LEU A 25 -3.052 -1.238 -4.701 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.924 -1.710 -3.796 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.247 -2.204 -5.860 1.00 0.00 C ATOM 0 H LEU A 25 -6.419 -0.415 -2.751 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.735 -0.218 -2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.548 -2.024 -3.389 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.167 -0.929 -4.610 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.781 -0.264 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.009 -1.813 -4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.767 -0.982 -3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.187 -2.674 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.313 -2.300 -6.414 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.542 -3.180 -5.475 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.025 -1.825 -6.523 1.00 0.00 H new ATOM 386 N ILE A 26 -4.546 1.827 -4.515 1.00 0.00 N ATOM 387 CA ILE A 26 -4.144 3.051 -5.196 1.00 0.00 C ATOM 388 C ILE A 26 -3.660 4.101 -4.202 1.00 0.00 C ATOM 389 O ILE A 26 -2.531 4.583 -4.290 1.00 0.00 O ATOM 390 CB ILE A 26 -5.301 3.640 -6.025 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.742 2.647 -7.103 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.884 4.961 -6.653 1.00 0.00 C ATOM 393 CD1 ILE A 26 -7.054 3.014 -7.761 1.00 0.00 C ATOM 0 H ILE A 26 -5.397 1.400 -4.881 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.326 2.785 -5.866 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.146 3.826 -5.362 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.967 2.584 -7.867 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.832 1.656 -6.658 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.712 5.364 -7.235 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.614 5.668 -5.868 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.026 4.799 -7.306 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.305 2.267 -8.514 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.841 3.049 -7.008 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.962 3.991 -8.236 1.00 0.00 H new ATOM 405 N LYS A 27 -4.523 4.451 -3.253 1.00 0.00 N ATOM 406 CA LYS A 27 -4.184 5.441 -2.238 1.00 0.00 C ATOM 407 C LYS A 27 -2.853 5.105 -1.573 1.00 0.00 C ATOM 408 O LYS A 27 -1.992 5.970 -1.413 1.00 0.00 O ATOM 409 CB LYS A 27 -5.289 5.518 -1.182 1.00 0.00 C ATOM 410 CG LYS A 27 -4.989 6.493 -0.057 1.00 0.00 C ATOM 411 CD LYS A 27 -6.010 6.384 1.063 1.00 0.00 C ATOM 412 CE LYS A 27 -5.566 7.152 2.298 1.00 0.00 C ATOM 413 NZ LYS A 27 -6.571 7.067 3.394 1.00 0.00 N ATOM 0 H LYS A 27 -5.462 4.063 -3.166 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.090 6.410 -2.728 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.222 5.810 -1.665 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.446 4.526 -0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.992 6.298 0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.984 7.510 -0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.971 6.768 0.720 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.160 5.335 1.320 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.612 6.757 2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.401 8.197 2.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.232 7.603 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.474 7.467 3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.710 6.072 3.662 1.00 0.00 H new ATOM 427 N HIS A 28 -2.692 3.843 -1.187 1.00 0.00 N ATOM 428 CA HIS A 28 -1.464 3.393 -0.541 1.00 0.00 C ATOM 429 C HIS A 28 -0.250 3.681 -1.419 1.00 0.00 C ATOM 430 O HIS A 28 0.745 4.239 -0.955 1.00 0.00 O ATOM 431 CB HIS A 28 -1.543 1.897 -0.235 1.00 0.00 C ATOM 432 CG HIS A 28 -0.204 1.234 -0.139 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.548 1.219 1.018 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.518 0.558 -1.063 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.674 0.564 0.800 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.680 0.152 -0.455 1.00 0.00 N ATOM 0 H HIS A 28 -3.396 3.115 -1.310 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.352 3.943 0.394 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.078 1.754 0.704 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.128 1.406 -1.013 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.277 1.647 1.903 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.233 0.372 -2.088 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.457 0.394 1.525 1.00 0.00 H new ATOM 444 N ILE A 29 -0.339 3.297 -2.688 1.00 0.00 N ATOM 445 CA ILE A 29 0.751 3.515 -3.630 1.00 0.00 C ATOM 446 C ILE A 29 1.304 4.931 -3.513 1.00 0.00 C ATOM 447 O ILE A 29 2.509 5.126 -3.347 1.00 0.00 O ATOM 448 CB ILE A 29 0.299 3.270 -5.081 1.00 0.00 C ATOM 449 CG1 ILE A 29 -0.146 1.818 -5.262 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.421 3.611 -6.050 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.875 1.567 -6.564 1.00 0.00 C ATOM 0 H ILE A 29 -1.155 2.833 -3.087 1.00 0.00 H new ATOM 0 HA ILE A 29 1.534 2.800 -3.377 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.550 3.919 -5.296 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.729 1.170 -5.214 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.795 1.539 -4.432 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.086 3.433 -7.072 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.694 4.660 -5.936 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.288 2.985 -5.838 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.161 0.517 -6.624 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.769 2.189 -6.606 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.221 1.814 -7.400 1.00 0.00 H new ATOM 463 N ARG A 30 0.416 5.916 -3.598 1.00 0.00 N ATOM 464 CA ARG A 30 0.815 7.315 -3.501 1.00 0.00 C ATOM 465 C ARG A 30 1.227 7.665 -2.074 1.00 0.00 C ATOM 466 O ARG A 30 1.917 8.658 -1.843 1.00 0.00 O ATOM 467 CB ARG A 30 -0.329 8.226 -3.951 1.00 0.00 C ATOM 468 CG ARG A 30 -0.740 8.017 -5.399 1.00 0.00 C ATOM 469 CD ARG A 30 -2.045 8.730 -5.716 1.00 0.00 C ATOM 470 NE ARG A 30 -2.410 8.604 -7.125 1.00 0.00 N ATOM 471 CZ ARG A 30 -1.776 9.236 -8.107 1.00 0.00 C ATOM 472 NH1 ARG A 30 -0.752 10.033 -7.835 1.00 0.00 N ATOM 473 NH2 ARG A 30 -2.167 9.070 -9.364 1.00 0.00 N ATOM 0 H ARG A 30 -0.584 5.771 -3.734 1.00 0.00 H new ATOM 0 HA ARG A 30 1.672 7.469 -4.156 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.193 8.055 -3.309 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.030 9.265 -3.813 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.046 8.385 -6.058 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.849 6.951 -5.597 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.842 8.319 -5.097 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.953 9.785 -5.458 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.194 7.998 -7.368 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.449 10.162 -6.870 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.267 10.517 -8.591 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.954 8.457 -9.577 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.680 9.555 -10.118 1.00 0.00 H new ATOM 487 N ASP A 31 0.800 6.843 -1.122 1.00 0.00 N ATOM 488 CA ASP A 31 1.125 7.065 0.282 1.00 0.00 C ATOM 489 C ASP A 31 2.582 6.713 0.565 1.00 0.00 C ATOM 490 O ASP A 31 3.282 7.443 1.266 1.00 0.00 O ATOM 491 CB ASP A 31 0.203 6.237 1.179 1.00 0.00 C ATOM 492 CG ASP A 31 -0.011 6.875 2.537 1.00 0.00 C ATOM 493 OD1 ASP A 31 0.981 7.045 3.276 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.171 7.206 2.860 1.00 0.00 O ATOM 0 H ASP A 31 0.228 6.017 -1.297 1.00 0.00 H new ATOM 0 HA ASP A 31 0.977 8.123 0.501 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.760 6.109 0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.628 5.242 1.311 1.00 0.00 H new ATOM 499 N MET A 32 3.030 5.588 0.017 1.00 0.00 N ATOM 500 CA MET A 32 4.404 5.139 0.211 1.00 0.00 C ATOM 501 C MET A 32 5.190 5.213 -1.095 1.00 0.00 C ATOM 502 O MET A 32 6.297 5.750 -1.135 1.00 0.00 O ATOM 503 CB MET A 32 4.424 3.708 0.752 1.00 0.00 C ATOM 504 CG MET A 32 4.069 3.611 2.226 1.00 0.00 C ATOM 505 SD MET A 32 4.561 2.038 2.957 1.00 0.00 S ATOM 506 CE MET A 32 5.948 2.552 3.966 1.00 0.00 C ATOM 0 H MET A 32 2.462 4.971 -0.564 1.00 0.00 H new ATOM 0 HA MET A 32 4.877 5.801 0.937 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.724 3.101 0.177 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.416 3.283 0.597 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.552 4.425 2.766 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.994 3.742 2.346 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.362 1.687 4.484 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.715 2.996 3.331 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.613 3.287 4.698 1.00 0.00 H new ATOM 516 N HIS A 33 4.609 4.670 -2.161 1.00 0.00 N ATOM 517 CA HIS A 33 5.256 4.675 -3.468 1.00 0.00 C ATOM 518 C HIS A 33 4.753 5.838 -4.318 1.00 0.00 C ATOM 519 O HIS A 33 4.215 5.637 -5.407 1.00 0.00 O ATOM 520 CB HIS A 33 5.001 3.352 -4.191 1.00 0.00 C ATOM 521 CG HIS A 33 4.850 2.184 -3.267 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.779 1.865 -2.299 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.869 1.257 -3.165 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.377 0.791 -1.643 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.221 0.402 -2.149 1.00 0.00 N ATOM 0 H HIS A 33 3.693 4.222 -2.145 1.00 0.00 H new ATOM 0 HA HIS A 33 6.328 4.796 -3.315 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.099 3.446 -4.795 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.825 3.158 -4.877 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.642 2.378 -2.118 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.976 1.200 -3.770 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.904 0.313 -0.831 1.00 0.00 H new ATOM 533 N ASP A 34 4.932 7.054 -3.814 1.00 0.00 N ATOM 534 CA ASP A 34 4.496 8.249 -4.526 1.00 0.00 C ATOM 535 C ASP A 34 5.258 8.407 -5.839 1.00 0.00 C ATOM 536 O ASP A 34 6.478 8.256 -5.899 1.00 0.00 O ATOM 537 CB ASP A 34 4.696 9.490 -3.655 1.00 0.00 C ATOM 538 CG ASP A 34 4.767 10.766 -4.471 1.00 0.00 C ATOM 539 OD1 ASP A 34 5.841 11.045 -5.045 1.00 0.00 O ATOM 540 OD2 ASP A 34 3.748 11.485 -4.537 1.00 0.00 O ATOM 0 H ASP A 34 5.376 7.238 -2.914 1.00 0.00 H new ATOM 0 HA ASP A 34 3.435 8.140 -4.752 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.876 9.565 -2.940 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.614 9.380 -3.077 1.00 0.00 H new ATOM 545 N PRO A 35 4.522 8.715 -6.917 1.00 0.00 N ATOM 546 CA PRO A 35 5.107 8.899 -8.249 1.00 0.00 C ATOM 547 C PRO A 35 5.952 10.165 -8.341 1.00 0.00 C ATOM 548 O PRO A 35 5.926 11.005 -7.442 1.00 0.00 O ATOM 549 CB PRO A 35 3.883 9.005 -9.162 1.00 0.00 C ATOM 550 CG PRO A 35 2.791 9.497 -8.276 1.00 0.00 C ATOM 551 CD PRO A 35 3.062 8.910 -6.919 1.00 0.00 C ATOM 0 HA PRO A 35 5.784 8.086 -8.513 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.063 9.693 -9.988 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.632 8.039 -9.601 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.783 10.586 -8.235 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.816 9.184 -8.649 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.745 9.581 -6.120 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.531 7.969 -6.775 1.00 0.00 H new ATOM 559 N GLN A 36 6.699 10.294 -9.433 1.00 0.00 N ATOM 560 CA GLN A 36 7.551 11.459 -9.641 1.00 0.00 C ATOM 561 C GLN A 36 6.961 12.383 -10.701 1.00 0.00 C ATOM 562 O GLN A 36 7.678 12.897 -11.560 1.00 0.00 O ATOM 563 CB GLN A 36 8.957 11.020 -10.056 1.00 0.00 C ATOM 564 CG GLN A 36 10.042 12.012 -9.669 1.00 0.00 C ATOM 565 CD GLN A 36 11.438 11.449 -9.849 1.00 0.00 C ATOM 566 OE1 GLN A 36 11.951 11.375 -10.967 1.00 0.00 O ATOM 567 NE2 GLN A 36 12.062 11.048 -8.748 1.00 0.00 N ATOM 0 H GLN A 36 6.731 9.607 -10.186 1.00 0.00 H new ATOM 0 HA GLN A 36 7.611 12.007 -8.701 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.178 10.056 -9.598 1.00 0.00 H new ATOM 0 HB3 GLN A 36 8.979 10.873 -11.136 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.937 12.913 -10.273 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.905 12.307 -8.629 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.600 11.128 -7.842 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.004 10.660 -8.808 1.00 0.00 H new ATOM 576 N ASP A 37 5.650 12.590 -10.635 1.00 0.00 N ATOM 577 CA ASP A 37 4.963 13.453 -11.589 1.00 0.00 C ATOM 578 C ASP A 37 5.350 14.913 -11.376 1.00 0.00 C ATOM 579 O ASP A 37 5.638 15.608 -12.350 1.00 0.00 O ATOM 580 CB ASP A 37 3.448 13.289 -11.458 1.00 0.00 C ATOM 581 CG ASP A 37 2.683 14.300 -12.289 1.00 0.00 C ATOM 582 OD1 ASP A 37 2.645 15.485 -11.896 1.00 0.00 O ATOM 583 OD2 ASP A 37 2.123 13.907 -13.333 1.00 0.00 O ATOM 0 H ASP A 37 5.042 12.172 -9.931 1.00 0.00 H new ATOM 0 HA ASP A 37 5.267 13.158 -12.593 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.166 12.282 -11.766 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.163 13.393 -10.411 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.817 -0.852 -1.792 1.00 0.00 ZN