USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot -100:sc= -1.36 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.27 K(o=-2.6,f=-0.44) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -50:sc= 0.562 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.56) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= -0.214 (180deg=-1.08) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.713 X(o=-0.71,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0097 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -59:sc= 0.655 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.471 -17.196 22.517 1.00 0.00 N ATOM 2 CA GLY A 1 6.593 -17.695 21.474 1.00 0.00 C ATOM 3 C GLY A 1 6.155 -16.607 20.514 1.00 0.00 C ATOM 4 O GLY A 1 6.985 -15.978 19.858 1.00 0.00 O ATOM 0 H1 GLY A 1 7.742 -17.978 23.147 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.325 -16.787 22.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.976 -16.465 23.067 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.104 -18.481 20.918 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.713 -18.148 21.930 1.00 0.00 H new ATOM 8 N SER A 2 4.847 -16.385 20.431 1.00 0.00 N ATOM 9 CA SER A 2 4.299 -15.369 19.540 1.00 0.00 C ATOM 10 C SER A 2 4.857 -15.526 18.129 1.00 0.00 C ATOM 11 O SER A 2 5.201 -14.543 17.472 1.00 0.00 O ATOM 12 CB SER A 2 4.615 -13.970 20.072 1.00 0.00 C ATOM 13 OG SER A 2 3.975 -12.972 19.295 1.00 0.00 O ATOM 0 H SER A 2 4.147 -16.895 20.970 1.00 0.00 H new ATOM 0 HA SER A 2 3.218 -15.500 19.501 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.291 -13.891 21.110 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.693 -13.808 20.061 1.00 0.00 H new ATOM 0 HG SER A 2 4.156 -13.131 18.345 1.00 0.00 H new ATOM 19 N SER A 3 4.945 -16.770 17.669 1.00 0.00 N ATOM 20 CA SER A 3 5.464 -17.058 16.337 1.00 0.00 C ATOM 21 C SER A 3 4.329 -17.370 15.367 1.00 0.00 C ATOM 22 O SER A 3 3.491 -18.231 15.629 1.00 0.00 O ATOM 23 CB SER A 3 6.441 -18.234 16.391 1.00 0.00 C ATOM 24 OG SER A 3 7.562 -17.930 17.203 1.00 0.00 O ATOM 0 H SER A 3 4.664 -17.595 18.199 1.00 0.00 H new ATOM 0 HA SER A 3 5.990 -16.173 15.980 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.933 -19.115 16.783 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.774 -18.480 15.383 1.00 0.00 H new ATOM 0 HG SER A 3 8.170 -18.698 17.222 1.00 0.00 H new ATOM 30 N GLY A 4 4.309 -16.660 14.242 1.00 0.00 N ATOM 31 CA GLY A 4 3.273 -16.874 13.248 1.00 0.00 C ATOM 32 C GLY A 4 3.761 -16.616 11.837 1.00 0.00 C ATOM 33 O GLY A 4 4.111 -15.488 11.491 1.00 0.00 O ATOM 0 H GLY A 4 4.991 -15.941 14.002 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.909 -17.899 13.322 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.428 -16.220 13.462 1.00 0.00 H new ATOM 37 N SER A 5 3.786 -17.664 11.020 1.00 0.00 N ATOM 38 CA SER A 5 4.241 -17.546 9.639 1.00 0.00 C ATOM 39 C SER A 5 3.490 -16.434 8.913 1.00 0.00 C ATOM 40 O SER A 5 2.577 -15.822 9.467 1.00 0.00 O ATOM 41 CB SER A 5 4.048 -18.873 8.902 1.00 0.00 C ATOM 42 OG SER A 5 5.028 -19.820 9.291 1.00 0.00 O ATOM 0 H SER A 5 3.497 -18.604 11.290 1.00 0.00 H new ATOM 0 HA SER A 5 5.302 -17.296 9.651 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.054 -19.267 9.111 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.105 -18.707 7.826 1.00 0.00 H new ATOM 0 HG SER A 5 4.882 -20.660 8.807 1.00 0.00 H new ATOM 48 N SER A 6 3.881 -16.179 7.669 1.00 0.00 N ATOM 49 CA SER A 6 3.249 -15.138 6.867 1.00 0.00 C ATOM 50 C SER A 6 2.789 -15.693 5.522 1.00 0.00 C ATOM 51 O SER A 6 2.958 -15.054 4.484 1.00 0.00 O ATOM 52 CB SER A 6 4.217 -13.974 6.647 1.00 0.00 C ATOM 53 OG SER A 6 4.645 -13.427 7.882 1.00 0.00 O ATOM 0 H SER A 6 4.633 -16.679 7.194 1.00 0.00 H new ATOM 0 HA SER A 6 2.376 -14.776 7.410 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.081 -14.318 6.079 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.732 -13.201 6.052 1.00 0.00 H new ATOM 0 HG SER A 6 5.264 -12.686 7.715 1.00 0.00 H new ATOM 59 N GLY A 7 2.207 -16.888 5.549 1.00 0.00 N ATOM 60 CA GLY A 7 1.732 -17.510 4.327 1.00 0.00 C ATOM 61 C GLY A 7 0.459 -16.871 3.808 1.00 0.00 C ATOM 62 O GLY A 7 0.445 -16.289 2.723 1.00 0.00 O ATOM 0 H GLY A 7 2.056 -17.437 6.396 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.507 -17.442 3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.555 -18.570 4.508 1.00 0.00 H new ATOM 66 N THR A 8 -0.615 -16.981 4.584 1.00 0.00 N ATOM 67 CA THR A 8 -1.899 -16.412 4.196 1.00 0.00 C ATOM 68 C THR A 8 -1.738 -14.982 3.695 1.00 0.00 C ATOM 69 O THR A 8 -0.849 -14.255 4.137 1.00 0.00 O ATOM 70 CB THR A 8 -2.897 -16.424 5.369 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.148 -15.866 4.954 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.352 -15.637 6.551 1.00 0.00 C ATOM 0 H THR A 8 -0.621 -17.459 5.485 1.00 0.00 H new ATOM 0 HA THR A 8 -2.289 -17.034 3.391 1.00 0.00 H new ATOM 0 HB THR A 8 -3.046 -17.458 5.679 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.777 -15.879 5.705 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.074 -15.660 7.367 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.414 -16.083 6.884 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.176 -14.604 6.250 1.00 0.00 H new ATOM 80 N GLY A 9 -2.605 -14.582 2.769 1.00 0.00 N ATOM 81 CA GLY A 9 -2.542 -13.238 2.224 1.00 0.00 C ATOM 82 C GLY A 9 -3.206 -13.132 0.866 1.00 0.00 C ATOM 83 O GLY A 9 -2.559 -12.787 -0.122 1.00 0.00 O ATOM 0 H GLY A 9 -3.350 -15.165 2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.023 -12.546 2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.499 -12.932 2.140 1.00 0.00 H new ATOM 87 N GLU A 10 -4.500 -13.429 0.817 1.00 0.00 N ATOM 88 CA GLU A 10 -5.251 -13.367 -0.432 1.00 0.00 C ATOM 89 C GLU A 10 -5.707 -11.940 -0.722 1.00 0.00 C ATOM 90 O GLU A 10 -6.457 -11.696 -1.667 1.00 0.00 O ATOM 91 CB GLU A 10 -6.463 -14.299 -0.371 1.00 0.00 C ATOM 92 CG GLU A 10 -6.096 -15.771 -0.294 1.00 0.00 C ATOM 93 CD GLU A 10 -4.770 -16.006 0.403 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.720 -15.699 -0.201 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.781 -16.497 1.551 1.00 0.00 O ATOM 0 H GLU A 10 -5.050 -13.715 1.627 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.593 -13.691 -1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.068 -14.038 0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.083 -14.133 -1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.881 -16.310 0.236 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.051 -16.183 -1.302 1.00 0.00 H new ATOM 102 N LYS A 11 -5.248 -11.000 0.098 1.00 0.00 N ATOM 103 CA LYS A 11 -5.607 -9.597 -0.069 1.00 0.00 C ATOM 104 C LYS A 11 -5.196 -9.091 -1.449 1.00 0.00 C ATOM 105 O LYS A 11 -4.165 -9.480 -1.998 1.00 0.00 O ATOM 106 CB LYS A 11 -4.942 -8.747 1.016 1.00 0.00 C ATOM 107 CG LYS A 11 -5.744 -8.669 2.304 1.00 0.00 C ATOM 108 CD LYS A 11 -5.651 -9.961 3.097 1.00 0.00 C ATOM 109 CE LYS A 11 -6.795 -10.089 4.091 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.974 -10.775 3.495 1.00 0.00 N ATOM 0 H LYS A 11 -4.626 -11.185 0.885 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.690 -9.511 0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.957 -9.159 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.788 -7.739 0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.379 -7.841 2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.788 -8.458 2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.665 -10.810 2.414 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.700 -9.995 3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.456 -10.644 4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.088 -9.098 4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.732 -10.842 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.314 -10.232 2.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.701 -11.731 3.188 1.00 0.00 H new ATOM 124 N PRO A 12 -6.020 -8.202 -2.023 1.00 0.00 N ATOM 125 CA PRO A 12 -5.762 -7.622 -3.344 1.00 0.00 C ATOM 126 C PRO A 12 -4.575 -6.665 -3.336 1.00 0.00 C ATOM 127 O PRO A 12 -3.898 -6.490 -4.349 1.00 0.00 O ATOM 128 CB PRO A 12 -7.056 -6.867 -3.659 1.00 0.00 C ATOM 129 CG PRO A 12 -7.643 -6.550 -2.327 1.00 0.00 C ATOM 130 CD PRO A 12 -7.266 -7.693 -1.426 1.00 0.00 C ATOM 0 HA PRO A 12 -5.507 -8.384 -4.080 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.856 -5.960 -4.230 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.735 -7.476 -4.256 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.254 -5.606 -1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.726 -6.446 -2.393 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.113 -7.361 -0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.042 -8.458 -1.402 1.00 0.00 H new ATOM 138 N PHE A 13 -4.328 -6.047 -2.185 1.00 0.00 N ATOM 139 CA PHE A 13 -3.222 -5.106 -2.045 1.00 0.00 C ATOM 140 C PHE A 13 -2.249 -5.567 -0.964 1.00 0.00 C ATOM 141 O PHE A 13 -2.647 -5.829 0.171 1.00 0.00 O ATOM 142 CB PHE A 13 -3.751 -3.711 -1.710 1.00 0.00 C ATOM 143 CG PHE A 13 -4.875 -3.265 -2.602 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.613 -2.710 -3.844 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.193 -3.401 -2.197 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.644 -2.299 -4.667 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.229 -2.993 -3.017 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.954 -2.440 -4.252 1.00 0.00 C ATOM 0 H PHE A 13 -4.878 -6.181 -1.337 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.689 -5.066 -2.995 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.093 -3.700 -0.675 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.933 -2.994 -1.783 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.591 -2.597 -4.173 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.414 -3.830 -1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.426 -1.868 -5.633 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.253 -3.107 -2.692 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.762 -2.118 -4.892 1.00 0.00 H new ATOM 158 N GLU A 14 -0.974 -5.664 -1.325 1.00 0.00 N ATOM 159 CA GLU A 14 0.055 -6.095 -0.386 1.00 0.00 C ATOM 160 C GLU A 14 1.323 -5.262 -0.549 1.00 0.00 C ATOM 161 O GLU A 14 1.770 -5.002 -1.667 1.00 0.00 O ATOM 162 CB GLU A 14 0.376 -7.577 -0.591 1.00 0.00 C ATOM 163 CG GLU A 14 1.202 -8.182 0.531 1.00 0.00 C ATOM 164 CD GLU A 14 1.556 -9.635 0.278 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.626 -10.444 0.074 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.760 -9.963 0.284 1.00 0.00 O ATOM 0 H GLU A 14 -0.629 -5.450 -2.261 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.328 -5.950 0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.557 -8.133 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.913 -7.697 -1.532 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.118 -7.605 0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.649 -8.105 1.467 1.00 0.00 H new ATOM 173 N CYS A 15 1.898 -4.846 0.574 1.00 0.00 N ATOM 174 CA CYS A 15 3.114 -4.041 0.559 1.00 0.00 C ATOM 175 C CYS A 15 4.227 -4.751 -0.207 1.00 0.00 C ATOM 176 O CYS A 15 4.047 -5.870 -0.689 1.00 0.00 O ATOM 177 CB CYS A 15 3.572 -3.745 1.988 1.00 0.00 C ATOM 178 SG CYS A 15 4.456 -2.162 2.172 1.00 0.00 S ATOM 0 H CYS A 15 1.541 -5.053 1.507 1.00 0.00 H new ATOM 0 HA CYS A 15 2.892 -3.101 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.701 -3.741 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.221 -4.553 2.325 1.00 0.00 H new ATOM 183 N SER A 16 5.376 -4.094 -0.315 1.00 0.00 N ATOM 184 CA SER A 16 6.518 -4.660 -1.024 1.00 0.00 C ATOM 185 C SER A 16 7.742 -4.729 -0.117 1.00 0.00 C ATOM 186 O SER A 16 8.661 -5.512 -0.356 1.00 0.00 O ATOM 187 CB SER A 16 6.836 -3.826 -2.267 1.00 0.00 C ATOM 188 OG SER A 16 7.987 -4.321 -2.931 1.00 0.00 O ATOM 0 H SER A 16 5.542 -3.168 0.080 1.00 0.00 H new ATOM 0 HA SER A 16 6.258 -5.673 -1.331 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.985 -3.842 -2.947 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.996 -2.787 -1.981 1.00 0.00 H new ATOM 0 HG SER A 16 8.169 -3.773 -3.723 1.00 0.00 H new ATOM 194 N GLU A 17 7.746 -3.904 0.926 1.00 0.00 N ATOM 195 CA GLU A 17 8.857 -3.871 1.869 1.00 0.00 C ATOM 196 C GLU A 17 8.628 -4.853 3.015 1.00 0.00 C ATOM 197 O GLU A 17 9.402 -5.790 3.210 1.00 0.00 O ATOM 198 CB GLU A 17 9.043 -2.457 2.423 1.00 0.00 C ATOM 199 CG GLU A 17 9.908 -1.568 1.545 1.00 0.00 C ATOM 200 CD GLU A 17 9.285 -1.305 0.188 1.00 0.00 C ATOM 201 OE1 GLU A 17 9.293 -2.224 -0.657 1.00 0.00 O ATOM 202 OE2 GLU A 17 8.788 -0.179 -0.027 1.00 0.00 O ATOM 0 H GLU A 17 6.992 -3.250 1.139 1.00 0.00 H new ATOM 0 HA GLU A 17 9.761 -4.166 1.336 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.065 -1.992 2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.491 -2.520 3.415 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.079 -0.619 2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.883 -2.036 1.409 1.00 0.00 H new ATOM 209 N CYS A 18 7.558 -4.630 3.771 1.00 0.00 N ATOM 210 CA CYS A 18 7.225 -5.492 4.899 1.00 0.00 C ATOM 211 C CYS A 18 6.270 -6.603 4.471 1.00 0.00 C ATOM 212 O CYS A 18 6.040 -7.557 5.213 1.00 0.00 O ATOM 213 CB CYS A 18 6.597 -4.672 6.027 1.00 0.00 C ATOM 214 SG CYS A 18 4.976 -3.952 5.610 1.00 0.00 S ATOM 0 H CYS A 18 6.906 -3.859 3.623 1.00 0.00 H new ATOM 0 HA CYS A 18 8.147 -5.948 5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.485 -5.308 6.905 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.280 -3.868 6.301 1.00 0.00 H new ATOM 219 N GLN A 19 5.719 -6.471 3.268 1.00 0.00 N ATOM 220 CA GLN A 19 4.789 -7.463 2.742 1.00 0.00 C ATOM 221 C GLN A 19 3.515 -7.514 3.579 1.00 0.00 C ATOM 222 O GLN A 19 2.970 -8.588 3.836 1.00 0.00 O ATOM 223 CB GLN A 19 5.447 -8.844 2.710 1.00 0.00 C ATOM 224 CG GLN A 19 6.710 -8.896 1.866 1.00 0.00 C ATOM 225 CD GLN A 19 6.432 -8.708 0.387 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.969 -7.799 -0.246 1.00 0.00 O ATOM 227 NE2 GLN A 19 5.589 -9.569 -0.171 1.00 0.00 N ATOM 0 H GLN A 19 5.901 -5.688 2.640 1.00 0.00 H new ATOM 0 HA GLN A 19 4.523 -7.171 1.726 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.688 -9.146 3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.731 -9.570 2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.400 -8.122 2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.206 -9.854 2.020 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.167 -10.307 0.392 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.364 -9.492 -1.163 1.00 0.00 H new ATOM 236 N LYS A 20 3.045 -6.346 4.003 1.00 0.00 N ATOM 237 CA LYS A 20 1.835 -6.255 4.811 1.00 0.00 C ATOM 238 C LYS A 20 0.589 -6.343 3.936 1.00 0.00 C ATOM 239 O LYS A 20 0.587 -5.884 2.795 1.00 0.00 O ATOM 240 CB LYS A 20 1.823 -4.946 5.604 1.00 0.00 C ATOM 241 CG LYS A 20 0.559 -4.742 6.422 1.00 0.00 C ATOM 242 CD LYS A 20 0.701 -5.318 7.821 1.00 0.00 C ATOM 243 CE LYS A 20 0.229 -6.763 7.879 1.00 0.00 C ATOM 244 NZ LYS A 20 0.344 -7.329 9.252 1.00 0.00 N ATOM 0 H LYS A 20 3.484 -5.448 3.800 1.00 0.00 H new ATOM 0 HA LYS A 20 1.829 -7.094 5.507 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.685 -4.927 6.271 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.937 -4.111 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.334 -3.677 6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.283 -5.215 5.917 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.743 -5.262 8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.124 -4.717 8.524 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.808 -6.820 7.548 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.818 -7.365 7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.013 -8.315 9.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.337 -7.298 9.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.238 -6.770 9.908 1.00 0.00 H new ATOM 258 N ALA A 21 -0.470 -6.936 4.479 1.00 0.00 N ATOM 259 CA ALA A 21 -1.723 -7.081 3.749 1.00 0.00 C ATOM 260 C ALA A 21 -2.634 -5.880 3.979 1.00 0.00 C ATOM 261 O ALA A 21 -2.681 -5.324 5.077 1.00 0.00 O ATOM 262 CB ALA A 21 -2.427 -8.366 4.158 1.00 0.00 C ATOM 0 H ALA A 21 -0.484 -7.324 5.422 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.491 -7.130 2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.361 -8.461 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.786 -9.219 3.936 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.639 -8.340 5.227 1.00 0.00 H new ATOM 268 N PHE A 22 -3.357 -5.483 2.937 1.00 0.00 N ATOM 269 CA PHE A 22 -4.266 -4.347 3.025 1.00 0.00 C ATOM 270 C PHE A 22 -5.584 -4.649 2.318 1.00 0.00 C ATOM 271 O PHE A 22 -5.751 -5.710 1.719 1.00 0.00 O ATOM 272 CB PHE A 22 -3.620 -3.101 2.414 1.00 0.00 C ATOM 273 CG PHE A 22 -2.521 -2.521 3.257 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.803 -1.579 4.233 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.206 -2.918 3.074 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.794 -1.043 5.011 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.193 -2.386 3.849 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.487 -1.447 4.818 1.00 0.00 C ATOM 0 H PHE A 22 -3.331 -5.932 2.021 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.474 -4.161 4.079 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.219 -3.354 1.432 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.387 -2.342 2.259 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.823 -1.260 4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.970 -3.651 2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.027 -0.309 5.769 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.828 -2.704 3.697 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.303 -1.029 5.424 1.00 0.00 H new ATOM 288 N ASN A 23 -6.519 -3.706 2.393 1.00 0.00 N ATOM 289 CA ASN A 23 -7.823 -3.871 1.762 1.00 0.00 C ATOM 290 C ASN A 23 -7.965 -2.946 0.557 1.00 0.00 C ATOM 291 O ASN A 23 -8.423 -3.361 -0.508 1.00 0.00 O ATOM 292 CB ASN A 23 -8.940 -3.589 2.769 1.00 0.00 C ATOM 293 CG ASN A 23 -10.310 -3.947 2.229 1.00 0.00 C ATOM 294 OD1 ASN A 23 -11.129 -3.071 1.950 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.567 -5.241 2.078 1.00 0.00 N ATOM 0 H ASN A 23 -6.397 -2.820 2.884 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.904 -4.902 1.418 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.753 -4.154 3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.924 -2.533 3.039 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.473 -5.543 1.718 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.859 -5.933 2.322 1.00 0.00 H new ATOM 302 N THR A 24 -7.567 -1.690 0.731 1.00 0.00 N ATOM 303 CA THR A 24 -7.649 -0.706 -0.341 1.00 0.00 C ATOM 304 C THR A 24 -6.265 -0.198 -0.729 1.00 0.00 C ATOM 305 O THR A 24 -5.314 -0.305 0.045 1.00 0.00 O ATOM 306 CB THR A 24 -8.528 0.493 0.063 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.018 1.093 1.259 1.00 0.00 O ATOM 308 CG2 THR A 24 -9.969 0.057 0.283 1.00 0.00 C ATOM 0 H THR A 24 -7.184 -1.330 1.605 1.00 0.00 H new ATOM 0 HA THR A 24 -8.102 -1.208 -1.196 1.00 0.00 H new ATOM 0 HB THR A 24 -8.505 1.222 -0.747 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.544 0.788 2.028 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.571 0.920 0.567 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.364 -0.373 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.006 -0.689 1.077 1.00 0.00 H new ATOM 316 N LYS A 25 -6.159 0.355 -1.932 1.00 0.00 N ATOM 317 CA LYS A 25 -4.892 0.882 -2.424 1.00 0.00 C ATOM 318 C LYS A 25 -4.472 2.116 -1.632 1.00 0.00 C ATOM 319 O LYS A 25 -3.412 2.133 -1.006 1.00 0.00 O ATOM 320 CB LYS A 25 -5.002 1.230 -3.910 1.00 0.00 C ATOM 321 CG LYS A 25 -3.731 1.822 -4.492 1.00 0.00 C ATOM 322 CD LYS A 25 -2.825 0.745 -5.066 1.00 0.00 C ATOM 323 CE LYS A 25 -1.884 0.187 -4.009 1.00 0.00 C ATOM 324 NZ LYS A 25 -0.855 -0.711 -4.601 1.00 0.00 N ATOM 0 H LYS A 25 -6.937 0.450 -2.585 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.132 0.112 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.262 0.330 -4.467 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.819 1.938 -4.049 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.987 2.538 -5.273 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.197 2.373 -3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.432 -0.062 -5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.244 1.158 -5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.393 1.010 -3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.460 -0.362 -3.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.019 -0.654 -4.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.205 -1.690 -4.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.659 -0.417 -5.579 1.00 0.00 H new ATOM 338 N SER A 26 -5.310 3.147 -1.664 1.00 0.00 N ATOM 339 CA SER A 26 -5.024 4.387 -0.950 1.00 0.00 C ATOM 340 C SER A 26 -4.402 4.098 0.412 1.00 0.00 C ATOM 341 O SER A 26 -3.454 4.764 0.828 1.00 0.00 O ATOM 342 CB SER A 26 -6.304 5.207 -0.776 1.00 0.00 C ATOM 343 OG SER A 26 -6.703 5.795 -2.002 1.00 0.00 O ATOM 0 H SER A 26 -6.192 3.149 -2.176 1.00 0.00 H new ATOM 0 HA SER A 26 -4.311 4.962 -1.541 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.102 4.567 -0.400 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.142 5.986 -0.031 1.00 0.00 H new ATOM 0 HG SER A 26 -7.524 6.312 -1.865 1.00 0.00 H new ATOM 349 N ASN A 27 -4.943 3.100 1.104 1.00 0.00 N ATOM 350 CA ASN A 27 -4.442 2.723 2.420 1.00 0.00 C ATOM 351 C ASN A 27 -2.990 2.261 2.338 1.00 0.00 C ATOM 352 O ASN A 27 -2.132 2.742 3.079 1.00 0.00 O ATOM 353 CB ASN A 27 -5.308 1.613 3.019 1.00 0.00 C ATOM 354 CG ASN A 27 -6.505 2.158 3.775 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.615 1.991 4.990 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.409 2.815 3.057 1.00 0.00 N ATOM 0 H ASN A 27 -5.728 2.538 0.775 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.490 3.601 3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.654 0.955 2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.702 1.006 3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.235 3.205 3.511 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.277 2.930 2.052 1.00 0.00 H new ATOM 363 N LEU A 28 -2.722 1.327 1.433 1.00 0.00 N ATOM 364 CA LEU A 28 -1.374 0.800 1.253 1.00 0.00 C ATOM 365 C LEU A 28 -0.412 1.902 0.821 1.00 0.00 C ATOM 366 O LEU A 28 0.700 2.007 1.339 1.00 0.00 O ATOM 367 CB LEU A 28 -1.379 -0.324 0.215 1.00 0.00 C ATOM 368 CG LEU A 28 -0.007 -0.844 -0.217 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.757 -1.390 0.978 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.156 -1.913 -1.291 1.00 0.00 C ATOM 0 H LEU A 28 -3.421 0.919 0.812 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.035 0.402 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.952 -1.160 0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.907 0.029 -0.671 1.00 0.00 H new ATOM 0 HG LEU A 28 0.560 -0.013 -0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.731 -1.755 0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.895 -0.598 1.714 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.194 -2.209 1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.830 -2.272 -1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.742 -2.744 -0.898 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.663 -1.489 -2.158 1.00 0.00 H new ATOM 382 N ILE A 29 -0.849 2.723 -0.128 1.00 0.00 N ATOM 383 CA ILE A 29 -0.027 3.820 -0.626 1.00 0.00 C ATOM 384 C ILE A 29 0.519 4.662 0.521 1.00 0.00 C ATOM 385 O ILE A 29 1.718 4.936 0.588 1.00 0.00 O ATOM 386 CB ILE A 29 -0.822 4.728 -1.583 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.206 3.961 -2.850 1.00 0.00 C ATOM 388 CG2 ILE A 29 -0.010 5.967 -1.933 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.220 4.682 -3.709 1.00 0.00 C ATOM 0 H ILE A 29 -1.767 2.650 -0.567 1.00 0.00 H new ATOM 0 HA ILE A 29 0.804 3.371 -1.170 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.737 5.045 -1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.308 3.777 -3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.607 2.988 -2.568 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.585 6.599 -2.610 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.217 6.522 -1.023 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.920 5.668 -2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.445 4.080 -4.589 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.133 4.843 -3.136 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.814 5.644 -4.021 1.00 0.00 H new ATOM 401 N VAL A 30 -0.368 5.070 1.423 1.00 0.00 N ATOM 402 CA VAL A 30 0.026 5.879 2.570 1.00 0.00 C ATOM 403 C VAL A 30 0.995 5.122 3.471 1.00 0.00 C ATOM 404 O VAL A 30 1.762 5.725 4.223 1.00 0.00 O ATOM 405 CB VAL A 30 -1.198 6.310 3.400 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.760 7.050 4.654 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.132 7.171 2.562 1.00 0.00 C ATOM 0 H VAL A 30 -1.364 4.854 1.382 1.00 0.00 H new ATOM 0 HA VAL A 30 0.520 6.767 2.175 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.741 5.416 3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.639 7.346 5.227 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.134 6.397 5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.193 7.938 4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.992 7.467 3.163 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.601 8.061 2.225 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.473 6.602 1.697 1.00 0.00 H new ATOM 417 N HIS A 31 0.955 3.795 3.390 1.00 0.00 N ATOM 418 CA HIS A 31 1.831 2.954 4.198 1.00 0.00 C ATOM 419 C HIS A 31 3.118 2.628 3.445 1.00 0.00 C ATOM 420 O HIS A 31 4.115 2.231 4.046 1.00 0.00 O ATOM 421 CB HIS A 31 1.114 1.661 4.588 1.00 0.00 C ATOM 422 CG HIS A 31 2.024 0.622 5.167 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.228 0.472 6.523 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.785 -0.322 4.567 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.077 -0.519 6.731 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.430 -1.018 5.560 1.00 0.00 N ATOM 0 H HIS A 31 0.326 3.280 2.774 1.00 0.00 H new ATOM 0 HA HIS A 31 2.089 3.505 5.102 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.333 1.893 5.313 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.620 1.250 3.708 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.792 1.038 7.251 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.870 -0.496 3.504 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.423 -0.863 7.695 1.00 0.00 H new ATOM 434 N GLN A 32 3.086 2.800 2.127 1.00 0.00 N ATOM 435 CA GLN A 32 4.249 2.522 1.293 1.00 0.00 C ATOM 436 C GLN A 32 5.154 3.746 1.196 1.00 0.00 C ATOM 437 O GLN A 32 6.372 3.621 1.074 1.00 0.00 O ATOM 438 CB GLN A 32 3.808 2.088 -0.106 1.00 0.00 C ATOM 439 CG GLN A 32 3.598 0.588 -0.239 1.00 0.00 C ATOM 440 CD GLN A 32 3.840 0.088 -1.650 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.962 0.876 -2.587 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.909 -1.229 -1.807 1.00 0.00 N ATOM 0 H GLN A 32 2.268 3.130 1.615 1.00 0.00 H new ATOM 0 HA GLN A 32 4.812 1.712 1.757 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.880 2.600 -0.361 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.558 2.407 -0.830 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.268 0.069 0.446 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.580 0.339 0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.802 -1.845 -1.001 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.069 -1.624 -2.733 1.00 0.00 H new ATOM 451 N ARG A 33 4.549 4.929 1.252 1.00 0.00 N ATOM 452 CA ARG A 33 5.301 6.175 1.169 1.00 0.00 C ATOM 453 C ARG A 33 6.313 6.277 2.306 1.00 0.00 C ATOM 454 O ARG A 33 7.401 6.829 2.137 1.00 0.00 O ATOM 455 CB ARG A 33 4.349 7.372 1.211 1.00 0.00 C ATOM 456 CG ARG A 33 3.510 7.440 2.476 1.00 0.00 C ATOM 457 CD ARG A 33 2.600 8.658 2.477 1.00 0.00 C ATOM 458 NE ARG A 33 3.342 9.895 2.705 1.00 0.00 N ATOM 459 CZ ARG A 33 3.918 10.597 1.735 1.00 0.00 C ATOM 460 NH1 ARG A 33 3.837 10.185 0.477 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.576 11.713 2.022 1.00 0.00 N ATOM 0 H ARG A 33 3.541 5.050 1.354 1.00 0.00 H new ATOM 0 HA ARG A 33 5.842 6.181 0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.929 8.290 1.121 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.686 7.328 0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.909 6.535 2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.165 7.473 3.347 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.076 8.720 1.523 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.841 8.543 3.251 1.00 0.00 H new ATOM 0 HE ARG A 33 3.423 10.239 3.662 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.332 9.328 0.253 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.280 10.725 -0.266 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.640 12.033 2.988 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.018 12.251 1.276 1.00 0.00 H new ATOM 475 N THR A 34 5.948 5.741 3.467 1.00 0.00 N ATOM 476 CA THR A 34 6.822 5.772 4.632 1.00 0.00 C ATOM 477 C THR A 34 7.938 4.740 4.510 1.00 0.00 C ATOM 478 O THR A 34 8.950 4.820 5.208 1.00 0.00 O ATOM 479 CB THR A 34 6.037 5.511 5.931 1.00 0.00 C ATOM 480 OG1 THR A 34 6.916 5.587 7.059 1.00 0.00 O ATOM 481 CG2 THR A 34 5.368 4.145 5.894 1.00 0.00 C ATOM 0 H THR A 34 5.052 5.280 3.625 1.00 0.00 H new ATOM 0 HA THR A 34 7.257 6.771 4.674 1.00 0.00 H new ATOM 0 HB THR A 34 5.264 6.274 6.022 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.409 5.421 7.881 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.820 3.983 6.822 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.677 4.101 5.052 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.127 3.371 5.782 1.00 0.00 H new ATOM 489 N HIS A 35 7.748 3.772 3.619 1.00 0.00 N ATOM 490 CA HIS A 35 8.740 2.725 3.405 1.00 0.00 C ATOM 491 C HIS A 35 9.887 3.232 2.537 1.00 0.00 C ATOM 492 O HIS A 35 10.208 2.641 1.505 1.00 0.00 O ATOM 493 CB HIS A 35 8.091 1.504 2.751 1.00 0.00 C ATOM 494 CG HIS A 35 7.550 0.514 3.736 1.00 0.00 C ATOM 495 ND1 HIS A 35 8.286 0.028 4.796 1.00 0.00 N ATOM 496 CD2 HIS A 35 6.337 -0.081 3.818 1.00 0.00 C ATOM 497 CE1 HIS A 35 7.549 -0.824 5.487 1.00 0.00 C ATOM 498 NE2 HIS A 35 6.362 -0.907 4.914 1.00 0.00 N ATOM 0 H HIS A 35 6.916 3.691 3.034 1.00 0.00 H new ATOM 0 HA HIS A 35 9.143 2.437 4.376 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.282 1.837 2.101 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.826 1.008 2.116 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.249 0.286 5.013 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.504 0.067 3.146 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.864 -1.361 6.370 1.00 0.00 H new ATOM 506 N THR A 36 10.502 4.332 2.960 1.00 0.00 N ATOM 507 CA THR A 36 11.611 4.921 2.221 1.00 0.00 C ATOM 508 C THR A 36 12.931 4.720 2.957 1.00 0.00 C ATOM 509 O THR A 36 13.776 5.613 2.990 1.00 0.00 O ATOM 510 CB THR A 36 11.392 6.427 1.983 1.00 0.00 C ATOM 511 OG1 THR A 36 10.682 6.999 3.087 1.00 0.00 O ATOM 512 CG2 THR A 36 10.617 6.665 0.696 1.00 0.00 C ATOM 0 H THR A 36 10.250 4.833 3.812 1.00 0.00 H new ATOM 0 HA THR A 36 11.654 4.412 1.258 1.00 0.00 H new ATOM 0 HB THR A 36 12.368 6.904 1.893 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.548 7.957 2.929 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.475 7.736 0.550 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.175 6.255 -0.146 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.645 6.175 0.761 1.00 0.00 H new ATOM 520 N GLY A 37 13.100 3.541 3.548 1.00 0.00 N ATOM 521 CA GLY A 37 14.320 3.245 4.276 1.00 0.00 C ATOM 522 C GLY A 37 14.623 4.276 5.344 1.00 0.00 C ATOM 523 O GLY A 37 15.780 4.634 5.560 1.00 0.00 O ATOM 0 H GLY A 37 12.414 2.786 3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.234 2.262 4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 37 15.154 3.196 3.576 1.00 0.00 H new ATOM 527 N GLU A 38 13.579 4.757 6.013 1.00 0.00 N ATOM 528 CA GLU A 38 13.740 5.756 7.063 1.00 0.00 C ATOM 529 C GLU A 38 13.816 5.094 8.436 1.00 0.00 C ATOM 530 O GLU A 38 12.817 5.004 9.151 1.00 0.00 O ATOM 531 CB GLU A 38 12.581 6.755 7.029 1.00 0.00 C ATOM 532 CG GLU A 38 12.723 7.886 8.034 1.00 0.00 C ATOM 533 CD GLU A 38 11.407 8.584 8.316 1.00 0.00 C ATOM 534 OE1 GLU A 38 10.347 7.952 8.127 1.00 0.00 O ATOM 535 OE2 GLU A 38 11.438 9.763 8.726 1.00 0.00 O ATOM 0 H GLU A 38 12.614 4.471 5.847 1.00 0.00 H new ATOM 0 HA GLU A 38 14.674 6.288 6.883 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.506 7.178 6.027 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.649 6.224 7.222 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.127 7.490 8.966 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.442 8.613 7.658 1.00 0.00 H new ATOM 542 N LYS A 39 15.008 4.633 8.799 1.00 0.00 N ATOM 543 CA LYS A 39 15.217 3.980 10.086 1.00 0.00 C ATOM 544 C LYS A 39 15.352 5.010 11.203 1.00 0.00 C ATOM 545 O LYS A 39 16.112 5.973 11.103 1.00 0.00 O ATOM 546 CB LYS A 39 16.467 3.098 10.037 1.00 0.00 C ATOM 547 CG LYS A 39 16.370 1.961 9.034 1.00 0.00 C ATOM 548 CD LYS A 39 17.250 0.789 9.434 1.00 0.00 C ATOM 549 CE LYS A 39 16.542 -0.129 10.419 1.00 0.00 C ATOM 550 NZ LYS A 39 17.500 -1.009 11.144 1.00 0.00 N ATOM 0 H LYS A 39 15.845 4.700 8.220 1.00 0.00 H new ATOM 0 HA LYS A 39 14.348 3.356 10.294 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.329 3.717 9.789 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.647 2.682 11.028 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.334 1.630 8.957 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.665 2.319 8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.531 0.224 8.545 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.172 1.161 9.880 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.984 0.471 11.138 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.817 -0.743 9.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.979 -1.619 11.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.014 -1.600 10.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.177 -0.423 11.674 1.00 0.00 H new ATOM 564 N PRO A 40 14.600 4.803 12.294 1.00 0.00 N ATOM 565 CA PRO A 40 14.620 5.702 13.451 1.00 0.00 C ATOM 566 C PRO A 40 15.933 5.625 14.222 1.00 0.00 C ATOM 567 O PRO A 40 16.429 4.537 14.515 1.00 0.00 O ATOM 568 CB PRO A 40 13.462 5.195 14.315 1.00 0.00 C ATOM 569 CG PRO A 40 13.308 3.762 13.938 1.00 0.00 C ATOM 570 CD PRO A 40 13.672 3.675 12.482 1.00 0.00 C ATOM 0 HA PRO A 40 14.524 6.747 13.157 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.683 5.304 15.377 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.548 5.756 14.121 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.958 3.128 14.541 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.286 3.422 14.106 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.144 2.722 12.242 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.794 3.766 11.842 1.00 0.00 H new ATOM 578 N SER A 41 16.491 6.786 14.549 1.00 0.00 N ATOM 579 CA SER A 41 17.749 6.850 15.284 1.00 0.00 C ATOM 580 C SER A 41 18.829 6.028 14.585 1.00 0.00 C ATOM 581 O SER A 41 19.600 5.319 15.230 1.00 0.00 O ATOM 582 CB SER A 41 17.555 6.345 16.715 1.00 0.00 C ATOM 583 OG SER A 41 18.742 6.493 17.474 1.00 0.00 O ATOM 0 H SER A 41 16.092 7.695 14.317 1.00 0.00 H new ATOM 0 HA SER A 41 18.071 7.891 15.314 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.744 6.896 17.191 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.260 5.296 16.697 1.00 0.00 H new ATOM 0 HG SER A 41 19.469 5.994 17.046 1.00 0.00 H new ATOM 589 N GLY A 42 18.876 6.129 13.260 1.00 0.00 N ATOM 590 CA GLY A 42 19.863 5.391 12.495 1.00 0.00 C ATOM 591 C GLY A 42 20.943 6.288 11.923 1.00 0.00 C ATOM 592 O GLY A 42 20.930 6.636 10.742 1.00 0.00 O ATOM 0 H GLY A 42 18.248 6.709 12.703 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.322 4.636 13.133 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.366 4.862 11.682 1.00 0.00 H new ATOM 596 N PRO A 43 21.904 6.679 12.773 1.00 0.00 N ATOM 597 CA PRO A 43 23.013 7.548 12.368 1.00 0.00 C ATOM 598 C PRO A 43 23.990 6.842 11.434 1.00 0.00 C ATOM 599 O PRO A 43 24.637 5.867 11.817 1.00 0.00 O ATOM 600 CB PRO A 43 23.696 7.893 13.694 1.00 0.00 C ATOM 601 CG PRO A 43 23.355 6.761 14.601 1.00 0.00 C ATOM 602 CD PRO A 43 21.982 6.303 14.194 1.00 0.00 C ATOM 0 HA PRO A 43 22.666 8.419 11.812 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.775 7.990 13.570 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.334 8.841 14.091 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.080 5.953 14.506 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.367 7.079 15.644 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.859 5.229 14.333 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.205 6.791 14.782 1.00 0.00 H new ATOM 610 N SER A 44 24.094 7.342 10.206 1.00 0.00 N ATOM 611 CA SER A 44 24.990 6.757 9.216 1.00 0.00 C ATOM 612 C SER A 44 26.448 7.018 9.582 1.00 0.00 C ATOM 613 O SER A 44 26.753 7.927 10.354 1.00 0.00 O ATOM 614 CB SER A 44 24.691 7.326 7.827 1.00 0.00 C ATOM 615 OG SER A 44 24.993 6.382 6.814 1.00 0.00 O ATOM 0 H SER A 44 23.569 8.151 9.874 1.00 0.00 H new ATOM 0 HA SER A 44 24.824 5.680 9.203 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.640 7.608 7.764 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.274 8.233 7.669 1.00 0.00 H new ATOM 0 HG SER A 44 24.792 6.769 5.936 1.00 0.00 H new ATOM 621 N SER A 45 27.346 6.214 9.021 1.00 0.00 N ATOM 622 CA SER A 45 28.772 6.354 9.290 1.00 0.00 C ATOM 623 C SER A 45 29.149 7.821 9.469 1.00 0.00 C ATOM 624 O SER A 45 29.761 8.199 10.468 1.00 0.00 O ATOM 625 CB SER A 45 29.590 5.741 8.152 1.00 0.00 C ATOM 626 OG SER A 45 30.977 5.954 8.348 1.00 0.00 O ATOM 0 H SER A 45 27.111 5.459 8.377 1.00 0.00 H new ATOM 0 HA SER A 45 28.996 5.823 10.215 1.00 0.00 H new ATOM 0 HB2 SER A 45 29.388 4.672 8.090 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.282 6.179 7.202 1.00 0.00 H new ATOM 0 HG SER A 45 31.478 5.551 7.608 1.00 0.00 H new ATOM 632 N GLY A 46 28.779 8.645 8.493 1.00 0.00 N ATOM 633 CA GLY A 46 29.087 10.061 8.561 1.00 0.00 C ATOM 634 C GLY A 46 27.854 10.912 8.792 1.00 0.00 C ATOM 635 O GLY A 46 26.942 10.882 7.966 1.00 0.00 O ATOM 0 H GLY A 46 28.271 8.357 7.657 1.00 0.00 H new ATOM 0 HA2 GLY A 46 29.801 10.236 9.365 1.00 0.00 H new ATOM 0 HA3 GLY A 46 29.569 10.370 7.634 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 4.872 -2.065 4.508 1.00 0.00 ZN