USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 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 123 HIS HE2 : A 123 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 127 HIS HE2 : A 127 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 103 LYS NZ :NH3+ -125:sc= 0 (180deg=-1.02) USER MOD Set 1.2: A 113 SER OG : rot -130:sc= 0 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 20:sc= 0.613 USER MOD Single : A 98 SER OG : rot 180:sc=-0.00872 USER MOD Single : A 100 THR OG1 : rot 180:sc= 0 USER MOD Single : A 102 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.055 X(o=-0.055,f=-0.24) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 LYS NZ :NH3+ -123:sc= -0.0547 (180deg=-2.05!) USER MOD Single : A 119 ASN : amide:sc= -0.42 X(o=-0.42,f=-0.2) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN : amide:sc= -0.411 X(o=-0.41,f=0) USER MOD Single : A 128 THR OG1 : rot 37:sc= 1.1 USER MOD Single : A 131 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 SER OG : rot 180:sc= 0 USER MOD Single : A 135 SER OG : rot -103:sc= 0.33 USER MOD Single : A 136 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 93 21.669 0.072 -7.981 1.00 0.00 N ATOM 2 CA GLY A 93 21.028 -1.224 -8.103 1.00 0.00 C ATOM 3 C GLY A 93 21.640 -2.073 -9.199 1.00 0.00 C ATOM 4 O GLY A 93 22.647 -1.694 -9.798 1.00 0.00 O ATOM 0 HA2 GLY A 93 21.103 -1.754 -7.153 1.00 0.00 H new ATOM 0 HA3 GLY A 93 19.967 -1.083 -8.307 1.00 0.00 H new ATOM 8 N SER A 94 21.033 -3.225 -9.463 1.00 0.00 N ATOM 9 CA SER A 94 21.528 -4.133 -10.491 1.00 0.00 C ATOM 10 C SER A 94 20.911 -3.806 -11.847 1.00 0.00 C ATOM 11 O SER A 94 19.814 -3.252 -11.925 1.00 0.00 O ATOM 12 CB SER A 94 21.218 -5.583 -10.113 1.00 0.00 C ATOM 13 OG SER A 94 22.119 -6.478 -10.742 1.00 0.00 O ATOM 0 H SER A 94 20.197 -3.552 -8.979 1.00 0.00 H new ATOM 0 HA SER A 94 22.608 -4.007 -10.563 1.00 0.00 H new ATOM 0 HB2 SER A 94 21.279 -5.701 -9.031 1.00 0.00 H new ATOM 0 HB3 SER A 94 20.196 -5.827 -10.403 1.00 0.00 H new ATOM 0 HG SER A 94 21.901 -7.398 -10.483 1.00 0.00 H new ATOM 19 N SER A 95 21.623 -4.154 -12.914 1.00 0.00 N ATOM 20 CA SER A 95 21.149 -3.895 -14.268 1.00 0.00 C ATOM 21 C SER A 95 19.818 -4.596 -14.521 1.00 0.00 C ATOM 22 O SER A 95 18.841 -3.970 -14.929 1.00 0.00 O ATOM 23 CB SER A 95 22.186 -4.359 -15.292 1.00 0.00 C ATOM 24 OG SER A 95 23.451 -3.773 -15.038 1.00 0.00 O ATOM 0 H SER A 95 22.531 -4.616 -12.867 1.00 0.00 H new ATOM 0 HA SER A 95 21.000 -2.821 -14.375 1.00 0.00 H new ATOM 0 HB2 SER A 95 22.272 -5.445 -15.261 1.00 0.00 H new ATOM 0 HB3 SER A 95 21.854 -4.094 -16.296 1.00 0.00 H new ATOM 0 HG SER A 95 24.097 -4.087 -15.705 1.00 0.00 H new ATOM 30 N GLY A 96 19.789 -5.903 -14.275 1.00 0.00 N ATOM 31 CA GLY A 96 18.574 -6.670 -14.481 1.00 0.00 C ATOM 32 C GLY A 96 18.641 -8.044 -13.846 1.00 0.00 C ATOM 33 O GLY A 96 19.699 -8.673 -13.820 1.00 0.00 O ATOM 0 H GLY A 96 20.585 -6.444 -13.937 1.00 0.00 H new ATOM 0 HA2 GLY A 96 17.728 -6.122 -14.066 1.00 0.00 H new ATOM 0 HA3 GLY A 96 18.392 -6.776 -15.550 1.00 0.00 H new ATOM 37 N SER A 97 17.509 -8.512 -13.331 1.00 0.00 N ATOM 38 CA SER A 97 17.445 -9.819 -12.687 1.00 0.00 C ATOM 39 C SER A 97 16.025 -10.377 -12.730 1.00 0.00 C ATOM 40 O SER A 97 15.052 -9.638 -12.582 1.00 0.00 O ATOM 41 CB SER A 97 17.923 -9.722 -11.237 1.00 0.00 C ATOM 42 OG SER A 97 19.338 -9.666 -11.170 1.00 0.00 O ATOM 0 H SER A 97 16.624 -8.006 -13.347 1.00 0.00 H new ATOM 0 HA SER A 97 18.101 -10.497 -13.233 1.00 0.00 H new ATOM 0 HB2 SER A 97 17.498 -8.834 -10.769 1.00 0.00 H new ATOM 0 HB3 SER A 97 17.563 -10.583 -10.673 1.00 0.00 H new ATOM 0 HG SER A 97 19.696 -9.381 -12.037 1.00 0.00 H new ATOM 48 N SER A 98 15.916 -11.686 -12.933 1.00 0.00 N ATOM 49 CA SER A 98 14.616 -12.343 -12.999 1.00 0.00 C ATOM 50 C SER A 98 14.322 -13.098 -11.706 1.00 0.00 C ATOM 51 O SER A 98 13.798 -14.211 -11.729 1.00 0.00 O ATOM 52 CB SER A 98 14.567 -13.306 -14.187 1.00 0.00 C ATOM 53 OG SER A 98 15.385 -14.440 -13.958 1.00 0.00 O ATOM 0 H SER A 98 16.712 -12.312 -13.055 1.00 0.00 H new ATOM 0 HA SER A 98 13.855 -11.574 -13.132 1.00 0.00 H new ATOM 0 HB2 SER A 98 13.539 -13.624 -14.359 1.00 0.00 H new ATOM 0 HB3 SER A 98 14.897 -12.792 -15.090 1.00 0.00 H new ATOM 0 HG SER A 98 15.335 -15.041 -14.731 1.00 0.00 H new ATOM 59 N GLY A 99 14.665 -12.482 -10.578 1.00 0.00 N ATOM 60 CA GLY A 99 14.431 -13.110 -9.290 1.00 0.00 C ATOM 61 C GLY A 99 13.893 -12.137 -8.260 1.00 0.00 C ATOM 62 O GLY A 99 14.344 -10.993 -8.179 1.00 0.00 O ATOM 0 H GLY A 99 15.100 -11.561 -10.533 1.00 0.00 H new ATOM 0 HA2 GLY A 99 13.725 -13.932 -9.413 1.00 0.00 H new ATOM 0 HA3 GLY A 99 15.363 -13.542 -8.925 1.00 0.00 H new ATOM 66 N THR A 100 12.924 -12.589 -7.471 1.00 0.00 N ATOM 67 CA THR A 100 12.321 -11.749 -6.443 1.00 0.00 C ATOM 68 C THR A 100 12.535 -12.341 -5.055 1.00 0.00 C ATOM 69 O THR A 100 12.054 -13.433 -4.753 1.00 0.00 O ATOM 70 CB THR A 100 10.811 -11.565 -6.683 1.00 0.00 C ATOM 71 OG1 THR A 100 10.586 -11.003 -7.980 1.00 0.00 O ATOM 72 CG2 THR A 100 10.201 -10.663 -5.621 1.00 0.00 C ATOM 0 H THR A 100 12.540 -13.532 -7.524 1.00 0.00 H new ATOM 0 HA THR A 100 12.811 -10.777 -6.500 1.00 0.00 H new ATOM 0 HB THR A 100 10.334 -12.543 -6.624 1.00 0.00 H new ATOM 0 HG1 THR A 100 9.623 -10.891 -8.125 1.00 0.00 H new ATOM 0 HG21 THR A 100 9.134 -10.547 -5.811 1.00 0.00 H new ATOM 0 HG22 THR A 100 10.348 -11.108 -4.637 1.00 0.00 H new ATOM 0 HG23 THR A 100 10.683 -9.686 -5.653 1.00 0.00 H new ATOM 80 N GLY A 101 13.260 -11.613 -4.211 1.00 0.00 N ATOM 81 CA GLY A 101 13.525 -12.082 -2.863 1.00 0.00 C ATOM 82 C GLY A 101 12.462 -11.641 -1.877 1.00 0.00 C ATOM 83 O GLY A 101 12.766 -10.987 -0.880 1.00 0.00 O ATOM 0 H GLY A 101 13.669 -10.706 -4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 101 13.585 -13.170 -2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 101 14.496 -11.710 -2.536 1.00 0.00 H new ATOM 87 N GLN A 102 11.213 -11.998 -2.156 1.00 0.00 N ATOM 88 CA GLN A 102 10.101 -11.632 -1.286 1.00 0.00 C ATOM 89 C GLN A 102 10.302 -10.237 -0.704 1.00 0.00 C ATOM 90 O GLN A 102 10.178 -10.032 0.503 1.00 0.00 O ATOM 91 CB GLN A 102 9.954 -12.652 -0.156 1.00 0.00 C ATOM 92 CG GLN A 102 11.166 -12.727 0.759 1.00 0.00 C ATOM 93 CD GLN A 102 10.818 -13.219 2.150 1.00 0.00 C ATOM 94 OE1 GLN A 102 9.848 -13.954 2.336 1.00 0.00 O ATOM 95 NE2 GLN A 102 11.611 -12.816 3.136 1.00 0.00 N ATOM 0 H GLN A 102 10.945 -12.540 -2.977 1.00 0.00 H new ATOM 0 HA GLN A 102 9.190 -11.629 -1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 102 9.076 -12.399 0.438 1.00 0.00 H new ATOM 0 HB3 GLN A 102 9.774 -13.636 -0.588 1.00 0.00 H new ATOM 0 HG2 GLN A 102 11.909 -13.392 0.318 1.00 0.00 H new ATOM 0 HG3 GLN A 102 11.624 -11.740 0.831 1.00 0.00 H new ATOM 0 HE21 GLN A 102 12.404 -12.207 2.936 1.00 0.00 H new ATOM 0 HE22 GLN A 102 11.427 -13.116 4.093 1.00 0.00 H new ATOM 104 N LYS A 103 10.613 -9.279 -1.571 1.00 0.00 N ATOM 105 CA LYS A 103 10.831 -7.902 -1.145 1.00 0.00 C ATOM 106 C LYS A 103 9.840 -7.506 -0.055 1.00 0.00 C ATOM 107 O LYS A 103 8.701 -7.973 -0.018 1.00 0.00 O ATOM 108 CB LYS A 103 10.700 -6.951 -2.337 1.00 0.00 C ATOM 109 CG LYS A 103 12.009 -6.708 -3.068 1.00 0.00 C ATOM 110 CD LYS A 103 12.274 -7.783 -4.109 1.00 0.00 C ATOM 111 CE LYS A 103 13.510 -7.464 -4.937 1.00 0.00 C ATOM 112 NZ LYS A 103 13.422 -8.038 -6.308 1.00 0.00 N ATOM 0 H LYS A 103 10.720 -9.432 -2.574 1.00 0.00 H new ATOM 0 HA LYS A 103 11.840 -7.829 -0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.972 -7.359 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.306 -5.997 -1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 103 11.981 -5.731 -3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.829 -6.685 -2.350 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.404 -8.746 -3.615 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.409 -7.876 -4.766 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.634 -6.383 -5.003 1.00 0.00 H new ATOM 0 HE3 LYS A 103 14.395 -7.856 -4.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 14.255 -8.633 -6.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 12.561 -8.615 -6.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 13.388 -7.267 -7.006 1.00 0.00 H new ATOM 126 N PRO A 104 10.281 -6.625 0.855 1.00 0.00 N ATOM 127 CA PRO A 104 9.447 -6.146 1.962 1.00 0.00 C ATOM 128 C PRO A 104 8.317 -5.239 1.486 1.00 0.00 C ATOM 129 O PRO A 104 7.459 -4.836 2.272 1.00 0.00 O ATOM 130 CB PRO A 104 10.431 -5.362 2.834 1.00 0.00 C ATOM 131 CG PRO A 104 11.507 -4.933 1.898 1.00 0.00 C ATOM 132 CD PRO A 104 11.626 -6.027 0.873 1.00 0.00 C ATOM 0 HA PRO A 104 8.953 -6.965 2.484 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.948 -4.504 3.302 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.829 -5.982 3.637 1.00 0.00 H new ATOM 0 HG2 PRO A 104 11.258 -3.982 1.427 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.449 -4.789 2.427 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.904 -5.633 -0.105 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.387 -6.757 1.151 1.00 0.00 H new ATOM 140 N PHE A 105 8.322 -4.923 0.196 1.00 0.00 N ATOM 141 CA PHE A 105 7.297 -4.063 -0.384 1.00 0.00 C ATOM 142 C PHE A 105 7.083 -4.391 -1.859 1.00 0.00 C ATOM 143 O PHE A 105 7.901 -4.041 -2.708 1.00 0.00 O ATOM 144 CB PHE A 105 7.688 -2.592 -0.229 1.00 0.00 C ATOM 145 CG PHE A 105 8.113 -2.228 1.165 1.00 0.00 C ATOM 146 CD1 PHE A 105 7.169 -1.993 2.152 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.456 -2.122 1.489 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.557 -1.658 3.435 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.850 -1.787 2.770 1.00 0.00 C ATOM 150 CZ PHE A 105 8.899 -1.556 3.745 1.00 0.00 C ATOM 0 H PHE A 105 9.024 -5.249 -0.468 1.00 0.00 H new ATOM 0 HA PHE A 105 6.363 -4.242 0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.501 -2.366 -0.919 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.843 -1.967 -0.517 1.00 0.00 H new ATOM 0 HD1 PHE A 105 6.118 -2.073 1.916 1.00 0.00 H new ATOM 0 HD2 PHE A 105 10.204 -2.303 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.811 -1.476 4.195 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.900 -1.706 3.009 1.00 0.00 H new ATOM 0 HZ PHE A 105 9.204 -1.296 4.748 1.00 0.00 H new ATOM 160 N GLU A 106 5.976 -5.066 -2.154 1.00 0.00 N ATOM 161 CA GLU A 106 5.654 -5.442 -3.525 1.00 0.00 C ATOM 162 C GLU A 106 4.271 -4.932 -3.920 1.00 0.00 C ATOM 163 O GLU A 106 3.364 -4.859 -3.091 1.00 0.00 O ATOM 164 CB GLU A 106 5.714 -6.963 -3.688 1.00 0.00 C ATOM 165 CG GLU A 106 5.940 -7.413 -5.121 1.00 0.00 C ATOM 166 CD GLU A 106 6.088 -8.917 -5.243 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.165 -9.642 -4.817 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.129 -9.370 -5.766 1.00 0.00 O ATOM 0 H GLU A 106 5.288 -5.363 -1.462 1.00 0.00 H new ATOM 0 HA GLU A 106 6.393 -4.983 -4.182 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.515 -7.356 -3.062 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.783 -7.396 -3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 106 5.104 -7.083 -5.738 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.836 -6.930 -5.513 1.00 0.00 H new ATOM 175 N CYS A 107 4.118 -4.579 -5.192 1.00 0.00 N ATOM 176 CA CYS A 107 2.847 -4.075 -5.698 1.00 0.00 C ATOM 177 C CYS A 107 1.990 -5.212 -6.247 1.00 0.00 C ATOM 178 O CYS A 107 1.851 -5.370 -7.460 1.00 0.00 O ATOM 179 CB CYS A 107 3.088 -3.030 -6.790 1.00 0.00 C ATOM 180 SG CYS A 107 1.610 -2.060 -7.229 1.00 0.00 S ATOM 0 H CYS A 107 4.859 -4.633 -5.891 1.00 0.00 H new ATOM 0 HA CYS A 107 2.313 -3.609 -4.869 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.872 -2.349 -6.459 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.458 -3.532 -7.684 1.00 0.00 H new ATOM 185 N THR A 108 1.416 -6.001 -5.344 1.00 0.00 N ATOM 186 CA THR A 108 0.574 -7.124 -5.737 1.00 0.00 C ATOM 187 C THR A 108 -0.199 -6.812 -7.014 1.00 0.00 C ATOM 188 O THR A 108 -0.361 -7.673 -7.879 1.00 0.00 O ATOM 189 CB THR A 108 -0.425 -7.493 -4.624 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.245 -8.589 -5.044 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.304 -6.303 -4.269 1.00 0.00 C ATOM 0 H THR A 108 1.519 -5.883 -4.336 1.00 0.00 H new ATOM 0 HA THR A 108 1.238 -7.970 -5.915 1.00 0.00 H new ATOM 0 HB THR A 108 0.142 -7.783 -3.739 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.876 -8.818 -4.330 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.001 -6.588 -3.481 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.679 -5.480 -3.921 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.862 -5.987 -5.150 1.00 0.00 H new ATOM 199 N HIS A 109 -0.672 -5.575 -7.126 1.00 0.00 N ATOM 200 CA HIS A 109 -1.427 -5.149 -8.299 1.00 0.00 C ATOM 201 C HIS A 109 -0.780 -5.669 -9.580 1.00 0.00 C ATOM 202 O HIS A 109 -1.403 -6.400 -10.350 1.00 0.00 O ATOM 203 CB HIS A 109 -1.522 -3.624 -8.345 1.00 0.00 C ATOM 204 CG HIS A 109 -2.541 -3.059 -7.403 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.814 -3.573 -7.276 1.00 0.00 N ATOM 206 CD2 HIS A 109 -2.468 -2.020 -6.540 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.481 -2.872 -6.376 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.686 -1.924 -5.913 1.00 0.00 N ATOM 0 H HIS A 109 -0.546 -4.850 -6.419 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.431 -5.566 -8.225 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.546 -3.200 -8.109 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.767 -3.314 -9.361 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -1.611 -1.384 -6.375 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.502 -3.045 -6.071 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -3.936 -1.233 -5.205 1.00 0.00 H new ATOM 216 N CYS A 110 0.473 -5.286 -9.801 1.00 0.00 N ATOM 217 CA CYS A 110 1.205 -5.712 -10.987 1.00 0.00 C ATOM 218 C CYS A 110 2.360 -6.637 -10.612 1.00 0.00 C ATOM 219 O CYS A 110 2.575 -7.667 -11.248 1.00 0.00 O ATOM 220 CB CYS A 110 1.738 -4.495 -11.747 1.00 0.00 C ATOM 221 SG CYS A 110 2.812 -3.410 -10.753 1.00 0.00 S ATOM 0 H CYS A 110 1.003 -4.681 -9.174 1.00 0.00 H new ATOM 0 HA CYS A 110 0.517 -6.262 -11.630 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.294 -4.839 -12.619 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.894 -3.913 -12.117 1.00 0.00 H new ATOM 226 N GLY A 111 3.099 -6.260 -9.574 1.00 0.00 N ATOM 227 CA GLY A 111 4.222 -7.066 -9.131 1.00 0.00 C ATOM 228 C GLY A 111 5.491 -6.252 -8.968 1.00 0.00 C ATOM 229 O GLY A 111 6.585 -6.808 -8.869 1.00 0.00 O ATOM 0 H GLY A 111 2.941 -5.411 -9.032 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.973 -7.540 -8.181 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.397 -7.866 -9.850 1.00 0.00 H new ATOM 233 N LYS A 112 5.346 -4.932 -8.943 1.00 0.00 N ATOM 234 CA LYS A 112 6.489 -4.039 -8.792 1.00 0.00 C ATOM 235 C LYS A 112 7.026 -4.079 -7.364 1.00 0.00 C ATOM 236 O LYS A 112 6.333 -3.698 -6.420 1.00 0.00 O ATOM 237 CB LYS A 112 6.096 -2.607 -9.161 1.00 0.00 C ATOM 238 CG LYS A 112 7.279 -1.725 -9.521 1.00 0.00 C ATOM 239 CD LYS A 112 7.659 -1.873 -10.985 1.00 0.00 C ATOM 240 CE LYS A 112 8.658 -0.809 -11.412 1.00 0.00 C ATOM 241 NZ LYS A 112 9.312 -1.149 -12.706 1.00 0.00 N ATOM 0 H LYS A 112 4.448 -4.456 -9.025 1.00 0.00 H new ATOM 0 HA LYS A 112 7.275 -4.378 -9.467 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.405 -2.635 -10.003 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.561 -2.159 -8.324 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.035 -0.684 -9.311 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.132 -1.985 -8.894 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.085 -2.862 -11.153 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.764 -1.802 -11.603 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.149 0.151 -11.503 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.419 -0.694 -10.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 9.986 -0.399 -12.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.819 -2.052 -12.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.589 -1.233 -13.449 1.00 0.00 H new ATOM 255 N SER A 113 8.263 -4.541 -7.214 1.00 0.00 N ATOM 256 CA SER A 113 8.891 -4.632 -5.901 1.00 0.00 C ATOM 257 C SER A 113 9.683 -3.366 -5.589 1.00 0.00 C ATOM 258 O SER A 113 10.047 -2.609 -6.489 1.00 0.00 O ATOM 259 CB SER A 113 9.812 -5.852 -5.837 1.00 0.00 C ATOM 260 OG SER A 113 10.943 -5.681 -6.673 1.00 0.00 O ATOM 0 H SER A 113 8.850 -4.858 -7.985 1.00 0.00 H new ATOM 0 HA SER A 113 8.104 -4.740 -5.155 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.137 -6.013 -4.809 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.262 -6.743 -6.141 1.00 0.00 H new ATOM 0 HG SER A 113 11.053 -6.472 -7.241 1.00 0.00 H new ATOM 266 N PHE A 114 9.945 -3.141 -4.305 1.00 0.00 N ATOM 267 CA PHE A 114 10.692 -1.966 -3.872 1.00 0.00 C ATOM 268 C PHE A 114 11.493 -2.267 -2.608 1.00 0.00 C ATOM 269 O PHE A 114 11.428 -3.371 -2.068 1.00 0.00 O ATOM 270 CB PHE A 114 9.741 -0.795 -3.620 1.00 0.00 C ATOM 271 CG PHE A 114 9.003 -0.347 -4.849 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.835 -0.980 -5.241 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.478 0.708 -5.612 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.154 -0.570 -6.372 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.801 1.123 -6.744 1.00 0.00 C ATOM 276 CZ PHE A 114 7.637 0.483 -7.124 1.00 0.00 C ATOM 0 H PHE A 114 9.651 -3.757 -3.547 1.00 0.00 H new ATOM 0 HA PHE A 114 11.388 -1.695 -4.666 1.00 0.00 H new ATOM 0 HB2 PHE A 114 9.018 -1.082 -2.856 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.310 0.045 -3.221 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.452 -1.803 -4.656 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.387 1.212 -5.319 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.245 -1.073 -6.667 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.182 1.946 -7.330 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.106 0.805 -8.007 1.00 0.00 H new ATOM 286 N ARG A 115 12.248 -1.277 -2.144 1.00 0.00 N ATOM 287 CA ARG A 115 13.063 -1.435 -0.945 1.00 0.00 C ATOM 288 C ARG A 115 12.323 -0.923 0.287 1.00 0.00 C ATOM 289 O ARG A 115 12.319 -1.569 1.334 1.00 0.00 O ATOM 290 CB ARG A 115 14.390 -0.689 -1.103 1.00 0.00 C ATOM 291 CG ARG A 115 15.461 -1.497 -1.817 1.00 0.00 C ATOM 292 CD ARG A 115 15.416 -1.277 -3.321 1.00 0.00 C ATOM 293 NE ARG A 115 16.561 -1.881 -3.997 1.00 0.00 N ATOM 294 CZ ARG A 115 17.016 -1.474 -5.177 1.00 0.00 C ATOM 295 NH1 ARG A 115 16.426 -0.468 -5.807 1.00 0.00 N ATOM 296 NH2 ARG A 115 18.063 -2.073 -5.728 1.00 0.00 N ATOM 0 H ARG A 115 12.313 -0.357 -2.580 1.00 0.00 H new ATOM 0 HA ARG A 115 13.265 -2.498 -0.811 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.215 0.234 -1.655 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.758 -0.406 -0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 115 16.443 -1.217 -1.437 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.325 -2.556 -1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 115 14.494 -1.699 -3.722 1.00 0.00 H new ATOM 0 HD3 ARG A 115 15.394 -0.208 -3.530 1.00 0.00 H new ATOM 0 HE ARG A 115 17.037 -2.658 -3.538 1.00 0.00 H new ATOM 0 HH11 ARG A 115 15.621 -0.005 -5.386 1.00 0.00 H new ATOM 0 HH12 ARG A 115 16.777 -0.157 -6.713 1.00 0.00 H new ATOM 0 HH21 ARG A 115 18.520 -2.847 -5.246 1.00 0.00 H new ATOM 0 HH22 ARG A 115 18.411 -1.760 -6.634 1.00 0.00 H new ATOM 310 N ALA A 116 11.699 0.243 0.154 1.00 0.00 N ATOM 311 CA ALA A 116 10.954 0.841 1.255 1.00 0.00 C ATOM 312 C ALA A 116 9.475 0.974 0.910 1.00 0.00 C ATOM 313 O ALA A 116 9.099 0.995 -0.263 1.00 0.00 O ATOM 314 CB ALA A 116 11.539 2.200 1.611 1.00 0.00 C ATOM 0 H ALA A 116 11.695 0.792 -0.706 1.00 0.00 H new ATOM 0 HA ALA A 116 11.040 0.182 2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.973 2.635 2.435 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.581 2.081 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.483 2.859 0.744 1.00 0.00 H new ATOM 320 N LYS A 117 8.638 1.062 1.938 1.00 0.00 N ATOM 321 CA LYS A 117 7.199 1.193 1.744 1.00 0.00 C ATOM 322 C LYS A 117 6.877 2.378 0.840 1.00 0.00 C ATOM 323 O LYS A 117 6.250 2.220 -0.207 1.00 0.00 O ATOM 324 CB LYS A 117 6.495 1.361 3.093 1.00 0.00 C ATOM 325 CG LYS A 117 4.981 1.408 2.987 1.00 0.00 C ATOM 326 CD LYS A 117 4.397 0.028 2.731 1.00 0.00 C ATOM 327 CE LYS A 117 2.884 0.025 2.892 1.00 0.00 C ATOM 328 NZ LYS A 117 2.189 0.330 1.611 1.00 0.00 N ATOM 0 H LYS A 117 8.932 1.045 2.915 1.00 0.00 H new ATOM 0 HA LYS A 117 6.838 0.284 1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.780 0.537 3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.846 2.278 3.565 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.563 1.816 3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.692 2.082 2.180 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.658 -0.298 1.724 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.839 -0.689 3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.560 -0.949 3.258 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.597 0.760 3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.573 1.158 1.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.894 0.534 0.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 1.615 -0.488 1.324 1.00 0.00 H new ATOM 342 N GLY A 118 7.312 3.565 1.250 1.00 0.00 N ATOM 343 CA GLY A 118 7.062 4.759 0.464 1.00 0.00 C ATOM 344 C GLY A 118 7.297 4.538 -1.017 1.00 0.00 C ATOM 345 O GLY A 118 6.414 4.789 -1.836 1.00 0.00 O ATOM 0 H GLY A 118 7.833 3.721 2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.034 5.085 0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.708 5.563 0.815 1.00 0.00 H new ATOM 349 N ASN A 119 8.491 4.068 -1.362 1.00 0.00 N ATOM 350 CA ASN A 119 8.840 3.816 -2.755 1.00 0.00 C ATOM 351 C ASN A 119 7.700 3.109 -3.482 1.00 0.00 C ATOM 352 O ASN A 119 7.258 3.550 -4.543 1.00 0.00 O ATOM 353 CB ASN A 119 10.114 2.972 -2.839 1.00 0.00 C ATOM 354 CG ASN A 119 11.369 3.797 -2.631 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.562 4.827 -3.277 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.230 3.347 -1.726 1.00 0.00 N ATOM 0 H ASN A 119 9.233 3.854 -0.696 1.00 0.00 H new ATOM 0 HA ASN A 119 9.016 4.777 -3.239 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.073 2.182 -2.089 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.160 2.485 -3.813 1.00 0.00 H new ATOM 0 HD21 ASN A 119 13.092 3.860 -1.543 1.00 0.00 H new ATOM 0 HD22 ASN A 119 12.029 2.488 -1.214 1.00 0.00 H new ATOM 363 N LEU A 120 7.228 2.010 -2.903 1.00 0.00 N ATOM 364 CA LEU A 120 6.138 1.242 -3.495 1.00 0.00 C ATOM 365 C LEU A 120 4.845 2.051 -3.507 1.00 0.00 C ATOM 366 O LEU A 120 4.167 2.142 -4.530 1.00 0.00 O ATOM 367 CB LEU A 120 5.930 -0.063 -2.723 1.00 0.00 C ATOM 368 CG LEU A 120 4.579 -0.751 -2.920 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.332 -1.029 -4.395 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.514 -2.039 -2.114 1.00 0.00 C ATOM 0 H LEU A 120 7.583 1.631 -2.025 1.00 0.00 H new ATOM 0 HA LEU A 120 6.408 1.009 -4.525 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.716 -0.761 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.059 0.142 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 120 3.796 -0.082 -2.562 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.366 -1.519 -4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.334 -0.090 -4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.119 -1.678 -4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.545 -2.515 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.305 -2.713 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.645 -1.813 -1.056 1.00 0.00 H new ATOM 382 N VAL A 121 4.511 2.639 -2.363 1.00 0.00 N ATOM 383 CA VAL A 121 3.301 3.444 -2.242 1.00 0.00 C ATOM 384 C VAL A 121 3.177 4.427 -3.401 1.00 0.00 C ATOM 385 O VAL A 121 2.142 4.494 -4.065 1.00 0.00 O ATOM 386 CB VAL A 121 3.277 4.225 -0.915 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.007 5.056 -0.808 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.402 3.274 0.265 1.00 0.00 C ATOM 0 H VAL A 121 5.061 2.573 -1.507 1.00 0.00 H new ATOM 0 HA VAL A 121 2.458 2.754 -2.263 1.00 0.00 H new ATOM 0 HB VAL A 121 4.130 4.904 -0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.007 5.601 0.136 1.00 0.00 H new ATOM 0 HG12 VAL A 121 1.965 5.764 -1.636 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.138 4.399 -0.847 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.383 3.843 1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.570 2.569 0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.342 2.727 0.193 1.00 0.00 H new ATOM 398 N THR A 122 4.240 5.189 -3.639 1.00 0.00 N ATOM 399 CA THR A 122 4.250 6.170 -4.717 1.00 0.00 C ATOM 400 C THR A 122 3.969 5.511 -6.063 1.00 0.00 C ATOM 401 O THR A 122 3.320 6.097 -6.929 1.00 0.00 O ATOM 402 CB THR A 122 5.600 6.908 -4.792 1.00 0.00 C ATOM 403 OG1 THR A 122 5.682 7.886 -3.749 1.00 0.00 O ATOM 404 CG2 THR A 122 5.773 7.584 -6.143 1.00 0.00 C ATOM 0 H THR A 122 5.105 5.146 -3.100 1.00 0.00 H new ATOM 0 HA THR A 122 3.462 6.890 -4.496 1.00 0.00 H new ATOM 0 HB THR A 122 6.397 6.175 -4.666 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.544 8.350 -3.802 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.733 8.099 -6.172 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.740 6.833 -6.932 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.970 8.306 -6.294 1.00 0.00 H new ATOM 412 N HIS A 123 4.461 4.288 -6.232 1.00 0.00 N ATOM 413 CA HIS A 123 4.261 3.548 -7.473 1.00 0.00 C ATOM 414 C HIS A 123 2.791 3.185 -7.658 1.00 0.00 C ATOM 415 O HIS A 123 2.222 3.393 -8.730 1.00 0.00 O ATOM 416 CB HIS A 123 5.116 2.280 -7.479 1.00 0.00 C ATOM 417 CG HIS A 123 4.602 1.216 -8.399 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.951 1.140 -9.731 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.763 0.179 -8.172 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.346 0.104 -10.284 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.619 -0.497 -9.359 1.00 0.00 N ATOM 0 H HIS A 123 5.001 3.788 -5.525 1.00 0.00 H new ATOM 0 HA HIS A 123 4.566 4.187 -8.301 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.134 2.539 -7.770 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.166 1.880 -6.466 1.00 0.00 H new ATOM 0 HD1 HIS A 123 5.578 1.783 -10.214 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.294 -0.071 -7.232 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.431 -0.200 -11.317 1.00 0.00 H new ATOM 429 N GLN A 124 2.183 2.643 -6.608 1.00 0.00 N ATOM 430 CA GLN A 124 0.780 2.250 -6.657 1.00 0.00 C ATOM 431 C GLN A 124 -0.087 3.392 -7.177 1.00 0.00 C ATOM 432 O GLN A 124 -1.084 3.165 -7.863 1.00 0.00 O ATOM 433 CB GLN A 124 0.300 1.820 -5.270 1.00 0.00 C ATOM 434 CG GLN A 124 1.346 1.056 -4.474 1.00 0.00 C ATOM 435 CD GLN A 124 0.732 0.091 -3.479 1.00 0.00 C ATOM 436 OE1 GLN A 124 0.118 0.503 -2.494 1.00 0.00 O ATOM 437 NE2 GLN A 124 0.894 -1.203 -3.732 1.00 0.00 N ATOM 0 H GLN A 124 2.640 2.466 -5.713 1.00 0.00 H new ATOM 0 HA GLN A 124 0.688 1.407 -7.342 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.002 2.705 -4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.588 1.197 -5.379 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.988 0.504 -5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.982 1.764 -3.943 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.410 -1.500 -4.560 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.502 -1.900 -3.098 1.00 0.00 H new ATOM 446 N ARG A 125 0.299 4.620 -6.845 1.00 0.00 N ATOM 447 CA ARG A 125 -0.444 5.798 -7.277 1.00 0.00 C ATOM 448 C ARG A 125 -0.683 5.767 -8.784 1.00 0.00 C ATOM 449 O ARG A 125 -1.567 6.455 -9.296 1.00 0.00 O ATOM 450 CB ARG A 125 0.312 7.072 -6.896 1.00 0.00 C ATOM 451 CG ARG A 125 0.667 7.151 -5.420 1.00 0.00 C ATOM 452 CD ARG A 125 1.304 8.487 -5.071 1.00 0.00 C ATOM 453 NE ARG A 125 1.311 8.730 -3.631 1.00 0.00 N ATOM 454 CZ ARG A 125 1.395 9.940 -3.090 1.00 0.00 C ATOM 455 NH1 ARG A 125 1.477 11.012 -3.866 1.00 0.00 N ATOM 456 NH2 ARG A 125 1.396 10.080 -1.771 1.00 0.00 N ATOM 0 H ARG A 125 1.122 4.825 -6.278 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.410 5.793 -6.773 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.227 7.131 -7.485 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.295 7.938 -7.162 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.232 7.008 -4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.352 6.342 -5.166 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.327 8.510 -5.448 1.00 0.00 H new ATOM 0 HD3 ARG A 125 0.761 9.289 -5.571 1.00 0.00 H new ATOM 0 HE ARG A 125 1.248 7.926 -3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 125 1.476 10.908 -4.881 1.00 0.00 H new ATOM 0 HH12 ARG A 125 1.541 11.940 -3.448 1.00 0.00 H new ATOM 0 HH21 ARG A 125 1.332 9.258 -1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 125 1.461 11.010 -1.357 1.00 0.00 H new ATOM 470 N ILE A 126 0.110 4.966 -9.487 1.00 0.00 N ATOM 471 CA ILE A 126 -0.016 4.846 -10.935 1.00 0.00 C ATOM 472 C ILE A 126 -1.243 4.023 -11.313 1.00 0.00 C ATOM 473 O ILE A 126 -1.873 4.265 -12.343 1.00 0.00 O ATOM 474 CB ILE A 126 1.234 4.197 -11.557 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.195 2.679 -11.370 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.496 4.780 -10.938 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.460 1.982 -11.819 1.00 0.00 C ATOM 0 H ILE A 126 0.846 4.391 -9.078 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.124 5.857 -11.327 1.00 0.00 H new ATOM 0 HB ILE A 126 1.243 4.412 -12.626 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.020 2.455 -10.318 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.350 2.274 -11.926 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.372 4.312 -11.388 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.527 5.855 -11.118 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.495 4.592 -9.864 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.361 0.909 -11.657 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.625 2.175 -12.879 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.306 2.359 -11.245 1.00 0.00 H new ATOM 489 N HIS A 127 -1.579 3.050 -10.471 1.00 0.00 N ATOM 490 CA HIS A 127 -2.733 2.193 -10.716 1.00 0.00 C ATOM 491 C HIS A 127 -4.034 2.940 -10.441 1.00 0.00 C ATOM 492 O HIS A 127 -4.918 3.008 -11.296 1.00 0.00 O ATOM 493 CB HIS A 127 -2.657 0.939 -9.844 1.00 0.00 C ATOM 494 CG HIS A 127 -1.569 -0.007 -10.248 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.706 -0.918 -11.274 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.318 -0.179 -9.760 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.588 -1.611 -11.398 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.270 -1.181 -10.491 1.00 0.00 N ATOM 0 H HIS A 127 -1.069 2.836 -9.614 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.719 1.899 -11.765 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.502 1.237 -8.807 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.614 0.419 -9.886 1.00 0.00 H new ATOM 0 HD1 HIS A 127 -2.541 -1.038 -11.848 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.133 0.370 -8.947 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.407 -2.395 -12.118 1.00 0.00 H new ATOM 506 N THR A 128 -4.146 3.501 -9.240 1.00 0.00 N ATOM 507 CA THR A 128 -5.339 4.242 -8.851 1.00 0.00 C ATOM 508 C THR A 128 -5.933 4.991 -10.039 1.00 0.00 C ATOM 509 O THR A 128 -5.412 6.024 -10.458 1.00 0.00 O ATOM 510 CB THR A 128 -5.033 5.248 -7.726 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.096 6.228 -8.186 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.473 4.538 -6.503 1.00 0.00 C ATOM 0 H THR A 128 -3.424 3.456 -8.520 1.00 0.00 H new ATOM 0 HA THR A 128 -6.061 3.511 -8.488 1.00 0.00 H new ATOM 0 HB THR A 128 -5.964 5.740 -7.446 1.00 0.00 H new ATOM 0 HG1 THR A 128 -4.283 6.444 -9.123 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.265 5.269 -5.722 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.201 3.814 -6.138 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.551 4.022 -6.772 1.00 0.00 H new ATOM 520 N GLY A 129 -7.028 4.463 -10.578 1.00 0.00 N ATOM 521 CA GLY A 129 -7.675 5.096 -11.713 1.00 0.00 C ATOM 522 C GLY A 129 -7.945 6.569 -11.479 1.00 0.00 C ATOM 523 O GLY A 129 -7.734 7.393 -12.368 1.00 0.00 O ATOM 0 H GLY A 129 -7.478 3.609 -10.249 1.00 0.00 H new ATOM 0 HA2 GLY A 129 -7.047 4.981 -12.596 1.00 0.00 H new ATOM 0 HA3 GLY A 129 -8.615 4.586 -11.922 1.00 0.00 H new ATOM 527 N GLU A 130 -8.414 6.900 -10.280 1.00 0.00 N ATOM 528 CA GLU A 130 -8.715 8.285 -9.935 1.00 0.00 C ATOM 529 C GLU A 130 -7.656 9.229 -10.498 1.00 0.00 C ATOM 530 O GLU A 130 -6.458 8.958 -10.414 1.00 0.00 O ATOM 531 CB GLU A 130 -8.802 8.447 -8.416 1.00 0.00 C ATOM 532 CG GLU A 130 -9.959 7.688 -7.788 1.00 0.00 C ATOM 533 CD GLU A 130 -9.616 6.242 -7.491 1.00 0.00 C ATOM 534 OE1 GLU A 130 -8.551 5.996 -6.886 1.00 0.00 O ATOM 535 OE2 GLU A 130 -10.412 5.355 -7.864 1.00 0.00 O ATOM 0 H GLU A 130 -8.594 6.230 -9.532 1.00 0.00 H new ATOM 0 HA GLU A 130 -9.678 8.542 -10.377 1.00 0.00 H new ATOM 0 HB2 GLU A 130 -7.869 8.105 -7.969 1.00 0.00 H new ATOM 0 HB3 GLU A 130 -8.901 9.506 -8.177 1.00 0.00 H new ATOM 0 HG2 GLU A 130 -10.255 8.184 -6.864 1.00 0.00 H new ATOM 0 HG3 GLU A 130 -10.818 7.723 -8.458 1.00 0.00 H new ATOM 542 N LYS A 131 -8.107 10.338 -11.073 1.00 0.00 N ATOM 543 CA LYS A 131 -7.201 11.324 -11.650 1.00 0.00 C ATOM 544 C LYS A 131 -6.957 12.474 -10.678 1.00 0.00 C ATOM 545 O LYS A 131 -7.898 13.024 -10.105 1.00 0.00 O ATOM 546 CB LYS A 131 -7.772 11.865 -12.963 1.00 0.00 C ATOM 547 CG LYS A 131 -9.192 12.390 -12.839 1.00 0.00 C ATOM 548 CD LYS A 131 -9.599 13.191 -14.064 1.00 0.00 C ATOM 549 CE LYS A 131 -10.995 13.775 -13.909 1.00 0.00 C ATOM 550 NZ LYS A 131 -10.982 15.047 -13.135 1.00 0.00 N ATOM 0 H LYS A 131 -9.095 10.577 -11.152 1.00 0.00 H new ATOM 0 HA LYS A 131 -6.249 10.832 -11.850 1.00 0.00 H new ATOM 0 HB2 LYS A 131 -7.128 12.666 -13.327 1.00 0.00 H new ATOM 0 HB3 LYS A 131 -7.750 11.074 -13.712 1.00 0.00 H new ATOM 0 HG2 LYS A 131 -9.879 11.555 -12.704 1.00 0.00 H new ATOM 0 HG3 LYS A 131 -9.273 13.016 -11.950 1.00 0.00 H new ATOM 0 HD2 LYS A 131 -8.883 13.996 -14.228 1.00 0.00 H new ATOM 0 HD3 LYS A 131 -9.567 12.551 -14.946 1.00 0.00 H new ATOM 0 HE2 LYS A 131 -11.425 13.954 -14.894 1.00 0.00 H new ATOM 0 HE3 LYS A 131 -11.638 13.051 -13.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 131 -11.952 15.413 -13.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 131 -10.595 14.872 -12.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 131 -10.390 15.746 -13.626 1.00 0.00 H new ATOM 564 N SER A 132 -5.690 12.833 -10.499 1.00 0.00 N ATOM 565 CA SER A 132 -5.323 13.916 -9.594 1.00 0.00 C ATOM 566 C SER A 132 -4.497 14.973 -10.320 1.00 0.00 C ATOM 567 O SER A 132 -3.515 14.657 -10.991 1.00 0.00 O ATOM 568 CB SER A 132 -4.538 13.369 -8.401 1.00 0.00 C ATOM 569 OG SER A 132 -5.401 12.747 -7.464 1.00 0.00 O ATOM 0 H SER A 132 -4.900 12.390 -10.969 1.00 0.00 H new ATOM 0 HA SER A 132 -6.240 14.381 -9.233 1.00 0.00 H new ATOM 0 HB2 SER A 132 -3.796 12.651 -8.749 1.00 0.00 H new ATOM 0 HB3 SER A 132 -3.994 14.180 -7.917 1.00 0.00 H new ATOM 0 HG SER A 132 -4.875 12.404 -6.712 1.00 0.00 H new ATOM 575 N GLY A 133 -4.902 16.232 -10.179 1.00 0.00 N ATOM 576 CA GLY A 133 -4.189 17.317 -10.826 1.00 0.00 C ATOM 577 C GLY A 133 -4.071 17.122 -12.325 1.00 0.00 C ATOM 578 O GLY A 133 -4.351 16.047 -12.856 1.00 0.00 O ATOM 0 H GLY A 133 -5.711 16.519 -9.628 1.00 0.00 H new ATOM 0 HA2 GLY A 133 -4.703 18.257 -10.625 1.00 0.00 H new ATOM 0 HA3 GLY A 133 -3.192 17.401 -10.394 1.00 0.00 H new ATOM 582 N PRO A 134 -3.649 18.180 -13.033 1.00 0.00 N ATOM 583 CA PRO A 134 -3.486 18.145 -14.489 1.00 0.00 C ATOM 584 C PRO A 134 -2.317 17.266 -14.921 1.00 0.00 C ATOM 585 O PRO A 134 -1.478 16.887 -14.104 1.00 0.00 O ATOM 586 CB PRO A 134 -3.218 19.608 -14.852 1.00 0.00 C ATOM 587 CG PRO A 134 -2.640 20.205 -13.615 1.00 0.00 C ATOM 588 CD PRO A 134 -3.297 19.493 -12.465 1.00 0.00 C ATOM 0 HA PRO A 134 -4.359 17.721 -14.986 1.00 0.00 H new ATOM 0 HB2 PRO A 134 -2.526 19.688 -15.691 1.00 0.00 H new ATOM 0 HB3 PRO A 134 -4.136 20.117 -15.146 1.00 0.00 H new ATOM 0 HG2 PRO A 134 -1.558 20.075 -13.588 1.00 0.00 H new ATOM 0 HG3 PRO A 134 -2.833 21.277 -13.572 1.00 0.00 H new ATOM 0 HD2 PRO A 134 -2.622 19.395 -11.615 1.00 0.00 H new ATOM 0 HD3 PRO A 134 -4.179 20.028 -12.112 1.00 0.00 H new ATOM 596 N SER A 135 -2.268 16.946 -16.210 1.00 0.00 N ATOM 597 CA SER A 135 -1.203 16.109 -16.749 1.00 0.00 C ATOM 598 C SER A 135 0.133 16.847 -16.726 1.00 0.00 C ATOM 599 O SER A 135 1.142 16.312 -16.267 1.00 0.00 O ATOM 600 CB SER A 135 -1.537 15.681 -18.180 1.00 0.00 C ATOM 601 OG SER A 135 -0.513 14.862 -18.719 1.00 0.00 O ATOM 0 H SER A 135 -2.953 17.254 -16.900 1.00 0.00 H new ATOM 0 HA SER A 135 -1.119 15.222 -16.121 1.00 0.00 H new ATOM 0 HB2 SER A 135 -2.483 15.140 -18.190 1.00 0.00 H new ATOM 0 HB3 SER A 135 -1.668 16.564 -18.806 1.00 0.00 H new ATOM 0 HG SER A 135 0.030 15.386 -19.344 1.00 0.00 H new ATOM 607 N SER A 136 0.129 18.079 -17.225 1.00 0.00 N ATOM 608 CA SER A 136 1.340 18.890 -17.266 1.00 0.00 C ATOM 609 C SER A 136 2.387 18.259 -18.180 1.00 0.00 C ATOM 610 O SER A 136 3.568 18.202 -17.843 1.00 0.00 O ATOM 611 CB SER A 136 1.913 19.061 -15.858 1.00 0.00 C ATOM 612 OG SER A 136 0.919 19.511 -14.954 1.00 0.00 O ATOM 0 H SER A 136 -0.699 18.537 -17.606 1.00 0.00 H new ATOM 0 HA SER A 136 1.077 19.870 -17.665 1.00 0.00 H new ATOM 0 HB2 SER A 136 2.322 18.112 -15.511 1.00 0.00 H new ATOM 0 HB3 SER A 136 2.737 19.774 -15.882 1.00 0.00 H new ATOM 0 HG SER A 136 1.310 19.611 -14.061 1.00 0.00 H new ATOM 618 N GLY A 137 1.942 17.786 -19.340 1.00 0.00 N ATOM 619 CA GLY A 137 2.851 17.165 -20.285 1.00 0.00 C ATOM 620 C GLY A 137 2.184 16.073 -21.099 1.00 0.00 C ATOM 621 O GLY A 137 1.705 15.083 -20.546 1.00 0.00 O ATOM 0 H GLY A 137 0.968 17.822 -19.642 1.00 0.00 H new ATOM 0 HA2 GLY A 137 3.246 17.926 -20.958 1.00 0.00 H new ATOM 0 HA3 GLY A 137 3.700 16.745 -19.746 1.00 0.00 H new TER 625 GLY A 137 HETATM 626 ZN ZN A 201 1.967 -1.760 -9.564 1.00 0.00 ZN