USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 333 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 11 LYS NZ :NH3+ 176:sc= 0.119 (180deg=0) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 21:sc= 0.106 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 41:sc= 1.13 USER MOD Single : A 8 THR OG1 : rot -16:sc= 0.768 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.16 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.163 USER MOD Single : A 27 ASN : amide:sc= -0.744 K(o=-0.74,f=-1.5) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.039) USER MOD Single : A 32 GLN : amide:sc= 0.0159 X(o=0.016,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -33:sc= 1.13 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 39 LYS NZ :NH3+ 153:sc= -0.114 (180deg=-0.63) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 25:sc= 0.235 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.393 -25.905 -18.749 1.00 0.00 N ATOM 2 CA GLY A 1 -2.821 -25.486 -17.428 1.00 0.00 C ATOM 3 C GLY A 1 -1.753 -24.698 -16.695 1.00 0.00 C ATOM 4 O GLY A 1 -0.634 -25.177 -16.512 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.158 -26.439 -19.208 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.164 -25.068 -19.321 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.550 -26.509 -18.666 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.721 -24.877 -17.517 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.088 -26.364 -16.840 1.00 0.00 H new ATOM 8 N SER A 2 -2.099 -23.485 -16.275 1.00 0.00 N ATOM 9 CA SER A 2 -1.159 -22.626 -15.563 1.00 0.00 C ATOM 10 C SER A 2 -1.882 -21.774 -14.524 1.00 0.00 C ATOM 11 O SER A 2 -2.937 -21.202 -14.799 1.00 0.00 O ATOM 12 CB SER A 2 -0.412 -21.725 -16.548 1.00 0.00 C ATOM 13 OG SER A 2 0.687 -22.406 -17.129 1.00 0.00 O ATOM 0 H SER A 2 -3.022 -23.075 -16.415 1.00 0.00 H new ATOM 0 HA SER A 2 -0.440 -23.264 -15.048 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.094 -21.393 -17.331 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.059 -20.831 -16.033 1.00 0.00 H new ATOM 0 HG SER A 2 0.554 -23.373 -17.044 1.00 0.00 H new ATOM 19 N SER A 3 -1.306 -21.695 -13.329 1.00 0.00 N ATOM 20 CA SER A 3 -1.897 -20.916 -12.246 1.00 0.00 C ATOM 21 C SER A 3 -0.821 -20.423 -11.283 1.00 0.00 C ATOM 22 O SER A 3 0.333 -20.841 -11.357 1.00 0.00 O ATOM 23 CB SER A 3 -2.929 -21.755 -11.490 1.00 0.00 C ATOM 24 OG SER A 3 -3.816 -20.930 -10.755 1.00 0.00 O ATOM 0 H SER A 3 -0.431 -22.160 -13.086 1.00 0.00 H new ATOM 0 HA SER A 3 -2.394 -20.050 -12.683 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.494 -22.364 -12.195 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.420 -22.441 -10.813 1.00 0.00 H new ATOM 0 HG SER A 3 -4.467 -21.489 -10.282 1.00 0.00 H new ATOM 30 N GLY A 4 -1.211 -19.530 -10.378 1.00 0.00 N ATOM 31 CA GLY A 4 -0.269 -18.994 -9.412 1.00 0.00 C ATOM 32 C GLY A 4 0.262 -17.633 -9.815 1.00 0.00 C ATOM 33 O GLY A 4 1.446 -17.345 -9.639 1.00 0.00 O ATOM 0 H GLY A 4 -2.161 -19.168 -10.297 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.755 -18.918 -8.439 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.565 -19.687 -9.299 1.00 0.00 H new ATOM 37 N SER A 5 -0.614 -16.794 -10.358 1.00 0.00 N ATOM 38 CA SER A 5 -0.225 -15.457 -10.793 1.00 0.00 C ATOM 39 C SER A 5 -0.947 -14.389 -9.977 1.00 0.00 C ATOM 40 O SER A 5 -2.036 -14.623 -9.454 1.00 0.00 O ATOM 41 CB SER A 5 -0.530 -15.273 -12.280 1.00 0.00 C ATOM 42 OG SER A 5 0.291 -14.267 -12.848 1.00 0.00 O ATOM 0 H SER A 5 -1.598 -17.016 -10.507 1.00 0.00 H new ATOM 0 HA SER A 5 0.848 -15.347 -10.634 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.373 -16.215 -12.806 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.579 -15.007 -12.409 1.00 0.00 H new ATOM 0 HG SER A 5 0.078 -14.170 -13.800 1.00 0.00 H new ATOM 48 N SER A 6 -0.331 -13.216 -9.873 1.00 0.00 N ATOM 49 CA SER A 6 -0.912 -12.112 -9.119 1.00 0.00 C ATOM 50 C SER A 6 -2.261 -11.705 -9.703 1.00 0.00 C ATOM 51 O SER A 6 -2.330 -10.909 -10.639 1.00 0.00 O ATOM 52 CB SER A 6 0.038 -10.913 -9.116 1.00 0.00 C ATOM 53 OG SER A 6 0.236 -10.415 -10.428 1.00 0.00 O ATOM 0 H SER A 6 0.570 -13.006 -10.302 1.00 0.00 H new ATOM 0 HA SER A 6 -1.066 -12.447 -8.093 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.368 -10.125 -8.482 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.996 -11.205 -8.686 1.00 0.00 H new ATOM 0 HG SER A 6 -0.616 -10.420 -10.912 1.00 0.00 H new ATOM 59 N GLY A 7 -3.333 -12.257 -9.143 1.00 0.00 N ATOM 60 CA GLY A 7 -4.666 -11.941 -9.620 1.00 0.00 C ATOM 61 C GLY A 7 -5.741 -12.276 -8.605 1.00 0.00 C ATOM 62 O GLY A 7 -6.500 -13.229 -8.784 1.00 0.00 O ATOM 0 H GLY A 7 -3.302 -12.918 -8.367 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.719 -10.880 -9.864 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.858 -12.490 -10.542 1.00 0.00 H new ATOM 66 N THR A 8 -5.806 -11.492 -7.534 1.00 0.00 N ATOM 67 CA THR A 8 -6.793 -11.712 -6.484 1.00 0.00 C ATOM 68 C THR A 8 -7.028 -10.441 -5.676 1.00 0.00 C ATOM 69 O THR A 8 -6.105 -9.900 -5.068 1.00 0.00 O ATOM 70 CB THR A 8 -6.357 -12.840 -5.530 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.139 -14.048 -6.268 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.408 -13.078 -4.457 1.00 0.00 C ATOM 0 H THR A 8 -5.186 -10.698 -7.371 1.00 0.00 H new ATOM 0 HA THR A 8 -7.720 -12.002 -6.978 1.00 0.00 H new ATOM 0 HB THR A 8 -5.429 -12.538 -5.045 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.546 -13.967 -7.156 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.078 -13.879 -3.795 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.551 -12.165 -3.879 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.350 -13.361 -4.927 1.00 0.00 H new ATOM 80 N GLY A 9 -8.271 -9.969 -5.672 1.00 0.00 N ATOM 81 CA GLY A 9 -8.606 -8.765 -4.934 1.00 0.00 C ATOM 82 C GLY A 9 -9.432 -7.793 -5.753 1.00 0.00 C ATOM 83 O GLY A 9 -10.521 -7.395 -5.342 1.00 0.00 O ATOM 0 H GLY A 9 -9.052 -10.399 -6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.157 -9.036 -4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.688 -8.274 -4.610 1.00 0.00 H new ATOM 87 N GLU A 10 -8.912 -7.409 -6.915 1.00 0.00 N ATOM 88 CA GLU A 10 -9.609 -6.476 -7.792 1.00 0.00 C ATOM 89 C GLU A 10 -9.774 -5.117 -7.118 1.00 0.00 C ATOM 90 O GLU A 10 -10.835 -4.496 -7.197 1.00 0.00 O ATOM 91 CB GLU A 10 -10.979 -7.034 -8.182 1.00 0.00 C ATOM 92 CG GLU A 10 -11.643 -6.277 -9.319 1.00 0.00 C ATOM 93 CD GLU A 10 -12.700 -7.100 -10.030 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.825 -7.206 -9.499 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.401 -7.639 -11.116 1.00 0.00 O ATOM 0 H GLU A 10 -8.011 -7.730 -7.270 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.009 -6.346 -8.692 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.868 -8.080 -8.469 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.633 -7.011 -7.310 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.099 -5.368 -8.927 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.884 -5.969 -10.038 1.00 0.00 H new ATOM 102 N LYS A 11 -8.718 -4.659 -6.454 1.00 0.00 N ATOM 103 CA LYS A 11 -8.744 -3.374 -5.766 1.00 0.00 C ATOM 104 C LYS A 11 -8.957 -2.232 -6.754 1.00 0.00 C ATOM 105 O LYS A 11 -8.352 -2.185 -7.826 1.00 0.00 O ATOM 106 CB LYS A 11 -7.439 -3.159 -4.995 1.00 0.00 C ATOM 107 CG LYS A 11 -7.529 -2.070 -3.940 1.00 0.00 C ATOM 108 CD LYS A 11 -8.389 -2.503 -2.764 1.00 0.00 C ATOM 109 CE LYS A 11 -8.735 -1.327 -1.864 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.808 -1.671 -0.890 1.00 0.00 N ATOM 0 H LYS A 11 -7.833 -5.160 -6.378 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.577 -3.383 -5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.151 -4.095 -4.516 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.647 -2.906 -5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.528 -1.820 -3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.946 -1.166 -4.384 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.306 -2.963 -3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.862 -3.262 -2.186 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.843 -1.008 -1.324 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.056 -0.484 -2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.968 -0.866 -0.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.687 -1.886 -1.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.520 -2.502 -0.335 1.00 0.00 H new ATOM 124 N PRO A 12 -9.836 -1.288 -6.388 1.00 0.00 N ATOM 125 CA PRO A 12 -10.148 -0.128 -7.228 1.00 0.00 C ATOM 126 C PRO A 12 -8.983 0.853 -7.317 1.00 0.00 C ATOM 127 O PRO A 12 -9.053 1.852 -8.034 1.00 0.00 O ATOM 128 CB PRO A 12 -11.337 0.519 -6.514 1.00 0.00 C ATOM 129 CG PRO A 12 -11.200 0.096 -5.092 1.00 0.00 C ATOM 130 CD PRO A 12 -10.594 -1.280 -5.125 1.00 0.00 C ATOM 0 HA PRO A 12 -10.357 -0.416 -8.258 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.313 1.605 -6.608 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.284 0.183 -6.938 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.566 0.788 -4.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.169 0.084 -4.594 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.946 -1.455 -4.266 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.359 -2.057 -5.110 1.00 0.00 H new ATOM 138 N TYR A 13 -7.913 0.561 -6.587 1.00 0.00 N ATOM 139 CA TYR A 13 -6.733 1.418 -6.582 1.00 0.00 C ATOM 140 C TYR A 13 -5.496 0.639 -6.147 1.00 0.00 C ATOM 141 O TYR A 13 -5.431 0.131 -5.027 1.00 0.00 O ATOM 142 CB TYR A 13 -6.950 2.614 -5.654 1.00 0.00 C ATOM 143 CG TYR A 13 -8.220 3.382 -5.942 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.278 4.302 -6.982 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.362 3.188 -5.175 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.436 5.006 -7.249 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.525 3.887 -5.436 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.557 4.795 -6.473 1.00 0.00 C ATOM 149 OH TYR A 13 -11.713 5.494 -6.736 1.00 0.00 O ATOM 0 H TYR A 13 -7.838 -0.263 -5.991 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.573 1.780 -7.598 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.974 2.263 -4.622 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.099 3.290 -5.741 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.403 4.469 -7.592 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.340 2.479 -4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.464 5.718 -8.061 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.404 3.723 -4.831 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.409 5.227 -6.099 1.00 0.00 H new ATOM 159 N ILE A 14 -4.516 0.552 -7.040 1.00 0.00 N ATOM 160 CA ILE A 14 -3.279 -0.163 -6.748 1.00 0.00 C ATOM 161 C ILE A 14 -2.061 0.654 -7.165 1.00 0.00 C ATOM 162 O ILE A 14 -1.767 0.788 -8.354 1.00 0.00 O ATOM 163 CB ILE A 14 -3.236 -1.528 -7.460 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.377 -2.420 -6.967 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.892 -2.203 -7.231 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.249 -2.818 -5.513 1.00 0.00 C ATOM 0 H ILE A 14 -4.554 0.967 -7.971 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.254 -0.324 -5.670 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.362 -1.367 -8.531 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.323 -1.898 -7.110 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.414 -3.321 -7.580 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.877 -3.167 -7.740 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.096 -1.572 -7.626 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.739 -2.355 -6.163 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.092 -3.449 -5.233 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.319 -3.368 -5.367 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.243 -1.924 -4.890 1.00 0.00 H new ATOM 178 N CYS A 15 -1.354 1.197 -6.180 1.00 0.00 N ATOM 179 CA CYS A 15 -0.166 2.000 -6.443 1.00 0.00 C ATOM 180 C CYS A 15 0.679 1.375 -7.550 1.00 0.00 C ATOM 181 O CYS A 15 1.132 0.237 -7.431 1.00 0.00 O ATOM 182 CB CYS A 15 0.669 2.146 -5.170 1.00 0.00 C ATOM 183 SG CYS A 15 2.382 2.693 -5.462 1.00 0.00 S ATOM 0 H CYS A 15 -1.583 1.095 -5.191 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.491 2.987 -6.771 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.179 2.859 -4.507 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.689 1.189 -4.649 1.00 0.00 H new ATOM 188 N ALA A 16 0.886 2.128 -8.625 1.00 0.00 N ATOM 189 CA ALA A 16 1.678 1.649 -9.752 1.00 0.00 C ATOM 190 C ALA A 16 3.132 2.094 -9.629 1.00 0.00 C ATOM 191 O ALA A 16 3.760 2.471 -10.618 1.00 0.00 O ATOM 192 CB ALA A 16 1.082 2.141 -11.062 1.00 0.00 C ATOM 0 H ALA A 16 0.517 3.072 -8.740 1.00 0.00 H new ATOM 0 HA ALA A 16 1.657 0.559 -9.743 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.683 1.776 -11.895 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.062 1.769 -11.160 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.073 3.231 -11.071 1.00 0.00 H new ATOM 198 N GLU A 17 3.659 2.047 -8.410 1.00 0.00 N ATOM 199 CA GLU A 17 5.039 2.446 -8.160 1.00 0.00 C ATOM 200 C GLU A 17 5.753 1.420 -7.285 1.00 0.00 C ATOM 201 O GLU A 17 6.953 1.187 -7.434 1.00 0.00 O ATOM 202 CB GLU A 17 5.082 3.821 -7.489 1.00 0.00 C ATOM 203 CG GLU A 17 5.030 4.979 -8.472 1.00 0.00 C ATOM 204 CD GLU A 17 6.378 5.270 -9.102 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.405 4.850 -8.529 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.406 5.918 -10.170 1.00 0.00 O ATOM 0 H GLU A 17 3.152 1.737 -7.581 1.00 0.00 H new ATOM 0 HA GLU A 17 5.553 2.500 -9.120 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.244 3.905 -6.797 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.994 3.899 -6.897 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.308 4.753 -9.256 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.673 5.871 -7.958 1.00 0.00 H new ATOM 213 N CYS A 18 5.006 0.808 -6.372 1.00 0.00 N ATOM 214 CA CYS A 18 5.565 -0.193 -5.472 1.00 0.00 C ATOM 215 C CYS A 18 4.688 -1.441 -5.433 1.00 0.00 C ATOM 216 O CYS A 18 5.189 -2.565 -5.426 1.00 0.00 O ATOM 217 CB CYS A 18 5.713 0.383 -4.062 1.00 0.00 C ATOM 218 SG CYS A 18 4.135 0.594 -3.176 1.00 0.00 S ATOM 0 H CYS A 18 4.011 0.988 -6.236 1.00 0.00 H new ATOM 0 HA CYS A 18 6.549 -0.473 -5.848 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.360 -0.273 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.213 1.349 -4.126 1.00 0.00 H new ATOM 223 N GLY A 19 3.375 -1.234 -5.410 1.00 0.00 N ATOM 224 CA GLY A 19 2.449 -2.351 -5.373 1.00 0.00 C ATOM 225 C GLY A 19 1.527 -2.300 -4.171 1.00 0.00 C ATOM 226 O GLY A 19 1.037 -3.331 -3.710 1.00 0.00 O ATOM 0 H GLY A 19 2.936 -0.313 -5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.852 -2.354 -6.285 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.011 -3.285 -5.356 1.00 0.00 H new ATOM 230 N LYS A 20 1.289 -1.096 -3.660 1.00 0.00 N ATOM 231 CA LYS A 20 0.420 -0.913 -2.504 1.00 0.00 C ATOM 232 C LYS A 20 -1.040 -0.805 -2.932 1.00 0.00 C ATOM 233 O LYS A 20 -1.338 -0.405 -4.057 1.00 0.00 O ATOM 234 CB LYS A 20 0.829 0.339 -1.726 1.00 0.00 C ATOM 235 CG LYS A 20 0.536 0.254 -0.238 1.00 0.00 C ATOM 236 CD LYS A 20 1.706 -0.339 0.529 1.00 0.00 C ATOM 237 CE LYS A 20 1.599 -1.853 0.626 1.00 0.00 C ATOM 238 NZ LYS A 20 2.603 -2.421 1.568 1.00 0.00 N ATOM 0 H LYS A 20 1.686 -0.232 -4.029 1.00 0.00 H new ATOM 0 HA LYS A 20 0.527 -1.785 -1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.896 0.513 -1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.308 1.201 -2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.314 1.249 0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.353 -0.356 -0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.640 -0.070 0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.740 0.089 1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.597 -2.126 0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.740 -2.291 -0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.497 -3.455 1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.561 -2.183 1.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.453 -2.023 2.517 1.00 0.00 H new ATOM 252 N ALA A 21 -1.945 -1.161 -2.027 1.00 0.00 N ATOM 253 CA ALA A 21 -3.374 -1.100 -2.310 1.00 0.00 C ATOM 254 C ALA A 21 -4.069 -0.084 -1.411 1.00 0.00 C ATOM 255 O ALA A 21 -3.731 0.052 -0.235 1.00 0.00 O ATOM 256 CB ALA A 21 -4.005 -2.475 -2.143 1.00 0.00 C ATOM 0 H ALA A 21 -1.714 -1.495 -1.091 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.501 -0.778 -3.344 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.072 -2.414 -2.357 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.536 -3.177 -2.832 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.860 -2.820 -1.119 1.00 0.00 H new ATOM 262 N PHE A 22 -5.041 0.628 -1.971 1.00 0.00 N ATOM 263 CA PHE A 22 -5.783 1.634 -1.220 1.00 0.00 C ATOM 264 C PHE A 22 -7.253 1.641 -1.626 1.00 0.00 C ATOM 265 O PHE A 22 -7.617 1.155 -2.697 1.00 0.00 O ATOM 266 CB PHE A 22 -5.173 3.020 -1.443 1.00 0.00 C ATOM 267 CG PHE A 22 -3.877 3.229 -0.714 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.683 2.782 -1.255 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.852 3.873 0.513 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.488 2.972 -0.586 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.661 4.067 1.186 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.477 3.617 0.635 1.00 0.00 C ATOM 0 H PHE A 22 -5.333 0.527 -2.943 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.718 1.382 -0.161 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.008 3.168 -2.510 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.887 3.778 -1.122 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.685 2.279 -2.211 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.775 4.227 0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.564 2.616 -1.018 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.656 4.570 2.142 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.544 3.769 1.158 1.00 0.00 H new ATOM 282 N THR A 23 -8.097 2.197 -0.761 1.00 0.00 N ATOM 283 CA THR A 23 -9.528 2.266 -1.028 1.00 0.00 C ATOM 284 C THR A 23 -9.888 3.548 -1.771 1.00 0.00 C ATOM 285 O THR A 23 -10.548 3.509 -2.809 1.00 0.00 O ATOM 286 CB THR A 23 -10.346 2.196 0.276 1.00 0.00 C ATOM 287 OG1 THR A 23 -10.058 0.977 0.970 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.837 2.279 -0.016 1.00 0.00 C ATOM 0 H THR A 23 -7.814 2.606 0.130 1.00 0.00 H new ATOM 0 HA THR A 23 -9.775 1.406 -1.651 1.00 0.00 H new ATOM 0 HB THR A 23 -10.066 3.044 0.901 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.580 0.941 1.798 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.394 2.228 0.919 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.057 3.221 -0.518 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.129 1.448 -0.658 1.00 0.00 H new ATOM 296 N ILE A 24 -9.448 4.681 -1.234 1.00 0.00 N ATOM 297 CA ILE A 24 -9.722 5.974 -1.848 1.00 0.00 C ATOM 298 C ILE A 24 -8.605 6.376 -2.805 1.00 0.00 C ATOM 299 O ILE A 24 -7.451 5.984 -2.627 1.00 0.00 O ATOM 300 CB ILE A 24 -9.896 7.076 -0.787 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.614 6.520 0.444 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.663 8.254 -1.368 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.642 7.481 1.612 1.00 0.00 C ATOM 0 H ILE A 24 -8.900 4.730 -0.375 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.653 5.868 -2.405 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.910 7.425 -0.482 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.637 6.261 0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.124 5.597 0.755 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.778 9.025 -0.606 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -10.115 8.662 -2.217 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.647 7.920 -1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.166 7.021 2.449 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.621 7.721 1.911 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.158 8.395 1.319 1.00 0.00 H new ATOM 315 N ARG A 25 -8.955 7.161 -3.818 1.00 0.00 N ATOM 316 CA ARG A 25 -7.981 7.618 -4.803 1.00 0.00 C ATOM 317 C ARG A 25 -6.947 8.537 -4.159 1.00 0.00 C ATOM 318 O ARG A 25 -5.746 8.388 -4.381 1.00 0.00 O ATOM 319 CB ARG A 25 -8.686 8.347 -5.948 1.00 0.00 C ATOM 320 CG ARG A 25 -7.764 8.700 -7.104 1.00 0.00 C ATOM 321 CD ARG A 25 -8.535 9.305 -8.266 1.00 0.00 C ATOM 322 NE ARG A 25 -9.559 8.397 -8.777 1.00 0.00 N ATOM 323 CZ ARG A 25 -10.778 8.299 -8.259 1.00 0.00 C ATOM 324 NH1 ARG A 25 -11.125 9.050 -7.223 1.00 0.00 N ATOM 325 NH2 ARG A 25 -11.654 7.449 -8.779 1.00 0.00 N ATOM 0 H ARG A 25 -9.906 7.494 -3.979 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.466 6.744 -5.201 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.498 7.722 -6.320 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.138 9.261 -5.562 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.005 9.404 -6.764 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.241 7.805 -7.440 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.003 10.235 -7.945 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.842 9.558 -9.068 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.325 7.806 -9.575 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.455 9.706 -6.821 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.062 8.972 -6.828 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.391 6.870 -9.577 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.590 7.374 -8.381 1.00 0.00 H new ATOM 339 N SER A 26 -7.424 9.488 -3.362 1.00 0.00 N ATOM 340 CA SER A 26 -6.541 10.435 -2.690 1.00 0.00 C ATOM 341 C SER A 26 -5.591 9.712 -1.741 1.00 0.00 C ATOM 342 O SER A 26 -4.375 9.885 -1.812 1.00 0.00 O ATOM 343 CB SER A 26 -7.362 11.470 -1.918 1.00 0.00 C ATOM 344 OG SER A 26 -8.176 10.847 -0.938 1.00 0.00 O ATOM 0 H SER A 26 -8.416 9.623 -3.166 1.00 0.00 H new ATOM 0 HA SER A 26 -5.949 10.945 -3.450 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.693 12.185 -1.439 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.988 12.033 -2.611 1.00 0.00 H new ATOM 0 HG SER A 26 -8.689 11.529 -0.457 1.00 0.00 H new ATOM 350 N ASN A 27 -6.156 8.901 -0.852 1.00 0.00 N ATOM 351 CA ASN A 27 -5.359 8.151 0.113 1.00 0.00 C ATOM 352 C ASN A 27 -4.142 7.522 -0.559 1.00 0.00 C ATOM 353 O ASN A 27 -3.079 7.396 0.051 1.00 0.00 O ATOM 354 CB ASN A 27 -6.210 7.065 0.773 1.00 0.00 C ATOM 355 CG ASN A 27 -7.007 7.591 1.951 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.213 8.797 2.086 1.00 0.00 O ATOM 357 ND2 ASN A 27 -7.459 6.685 2.811 1.00 0.00 N ATOM 0 H ASN A 27 -7.162 8.746 -0.780 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.011 8.845 0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.893 6.644 0.035 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.563 6.254 1.108 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.001 6.979 3.623 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.264 5.695 2.659 1.00 0.00 H new ATOM 364 N LEU A 28 -4.305 7.128 -1.817 1.00 0.00 N ATOM 365 CA LEU A 28 -3.220 6.512 -2.572 1.00 0.00 C ATOM 366 C LEU A 28 -2.194 7.557 -3.002 1.00 0.00 C ATOM 367 O LEU A 28 -0.989 7.359 -2.844 1.00 0.00 O ATOM 368 CB LEU A 28 -3.774 5.789 -3.801 1.00 0.00 C ATOM 369 CG LEU A 28 -2.748 5.381 -4.859 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.903 4.217 -4.362 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.442 5.019 -6.164 1.00 0.00 C ATOM 0 H LEU A 28 -5.178 7.224 -2.336 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.725 5.788 -1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.296 4.893 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.516 6.433 -4.273 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.089 6.229 -5.044 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.179 3.940 -5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.377 4.511 -3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.548 3.365 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.696 4.731 -6.905 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.125 4.187 -5.994 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.003 5.880 -6.529 1.00 0.00 H new ATOM 383 N ILE A 29 -2.681 8.668 -3.545 1.00 0.00 N ATOM 384 CA ILE A 29 -1.807 9.744 -3.994 1.00 0.00 C ATOM 385 C ILE A 29 -0.869 10.192 -2.879 1.00 0.00 C ATOM 386 O ILE A 29 0.313 10.449 -3.112 1.00 0.00 O ATOM 387 CB ILE A 29 -2.617 10.958 -4.487 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.538 10.551 -5.638 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.682 12.078 -4.920 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.512 11.635 -6.045 1.00 0.00 C ATOM 0 H ILE A 29 -3.676 8.846 -3.684 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.219 9.348 -4.822 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.233 11.323 -3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.930 10.278 -6.500 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.097 9.661 -5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.269 12.929 -5.266 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.064 12.383 -4.076 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.042 11.726 -5.729 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.133 11.277 -6.866 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.146 11.892 -5.196 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.960 12.518 -6.366 1.00 0.00 H new ATOM 402 N LYS A 30 -1.402 10.283 -1.665 1.00 0.00 N ATOM 403 CA LYS A 30 -0.612 10.696 -0.511 1.00 0.00 C ATOM 404 C LYS A 30 0.514 9.705 -0.239 1.00 0.00 C ATOM 405 O LYS A 30 1.506 10.039 0.410 1.00 0.00 O ATOM 406 CB LYS A 30 -1.505 10.822 0.725 1.00 0.00 C ATOM 407 CG LYS A 30 -0.741 11.148 1.997 1.00 0.00 C ATOM 408 CD LYS A 30 -1.609 11.903 2.990 1.00 0.00 C ATOM 409 CE LYS A 30 -0.898 12.089 4.322 1.00 0.00 C ATOM 410 NZ LYS A 30 0.306 12.955 4.193 1.00 0.00 N ATOM 0 H LYS A 30 -2.378 10.076 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.170 11.667 -0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.248 11.600 0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.049 9.888 0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.382 10.226 2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.137 11.745 1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.873 12.877 2.578 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.541 11.360 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.587 12.530 5.043 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.605 11.116 4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.723 13.112 5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.004 12.490 3.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.033 13.869 3.778 1.00 0.00 H new ATOM 424 N HIS A 31 0.356 8.484 -0.740 1.00 0.00 N ATOM 425 CA HIS A 31 1.361 7.444 -0.552 1.00 0.00 C ATOM 426 C HIS A 31 2.390 7.473 -1.679 1.00 0.00 C ATOM 427 O HIS A 31 3.586 7.623 -1.434 1.00 0.00 O ATOM 428 CB HIS A 31 0.697 6.068 -0.487 1.00 0.00 C ATOM 429 CG HIS A 31 1.591 4.950 -0.927 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.376 4.226 -0.054 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.821 4.431 -2.156 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.051 3.312 -0.728 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.732 3.415 -2.005 1.00 0.00 N ATOM 0 H HIS A 31 -0.459 8.191 -1.279 1.00 0.00 H new ATOM 0 HA HIS A 31 1.874 7.636 0.390 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.370 5.880 0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.196 6.075 -1.111 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.427 4.373 0.954 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.372 4.756 -3.083 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.746 2.601 -0.306 1.00 0.00 H new ATOM 441 N GLN A 32 1.914 7.327 -2.911 1.00 0.00 N ATOM 442 CA GLN A 32 2.794 7.335 -4.074 1.00 0.00 C ATOM 443 C GLN A 32 3.883 8.392 -3.926 1.00 0.00 C ATOM 444 O GLN A 32 4.960 8.275 -4.511 1.00 0.00 O ATOM 445 CB GLN A 32 1.987 7.592 -5.348 1.00 0.00 C ATOM 446 CG GLN A 32 0.905 6.554 -5.603 1.00 0.00 C ATOM 447 CD GLN A 32 0.572 6.408 -7.075 1.00 0.00 C ATOM 448 OE1 GLN A 32 -0.140 7.234 -7.647 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.087 5.354 -7.697 1.00 0.00 N ATOM 0 H GLN A 32 0.926 7.202 -3.130 1.00 0.00 H new ATOM 0 HA GLN A 32 3.270 6.357 -4.145 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.525 8.577 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.666 7.614 -6.200 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.231 5.591 -5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.004 6.832 -5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.672 4.695 -7.184 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.898 5.204 -8.688 1.00 0.00 H new ATOM 458 N LYS A 33 3.595 9.425 -3.141 1.00 0.00 N ATOM 459 CA LYS A 33 4.550 10.503 -2.914 1.00 0.00 C ATOM 460 C LYS A 33 5.888 9.953 -2.433 1.00 0.00 C ATOM 461 O LYS A 33 6.945 10.337 -2.936 1.00 0.00 O ATOM 462 CB LYS A 33 3.996 11.495 -1.889 1.00 0.00 C ATOM 463 CG LYS A 33 2.910 12.400 -2.443 1.00 0.00 C ATOM 464 CD LYS A 33 3.499 13.605 -3.158 1.00 0.00 C ATOM 465 CE LYS A 33 4.009 14.644 -2.171 1.00 0.00 C ATOM 466 NZ LYS A 33 4.674 15.784 -2.861 1.00 0.00 N ATOM 0 H LYS A 33 2.707 9.538 -2.651 1.00 0.00 H new ATOM 0 HA LYS A 33 4.709 11.019 -3.861 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.597 10.941 -1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.813 12.111 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.283 11.836 -3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.266 12.737 -1.630 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.316 13.283 -3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.742 14.053 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.177 15.016 -1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.712 14.176 -1.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.008 16.470 -2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.483 15.432 -3.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.996 16.246 -3.500 1.00 0.00 H new ATOM 480 N ILE A 34 5.837 9.052 -1.458 1.00 0.00 N ATOM 481 CA ILE A 34 7.045 8.447 -0.912 1.00 0.00 C ATOM 482 C ILE A 34 7.997 8.020 -2.024 1.00 0.00 C ATOM 483 O ILE A 34 9.199 7.870 -1.804 1.00 0.00 O ATOM 484 CB ILE A 34 6.717 7.225 -0.035 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.279 6.047 -0.908 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.634 7.573 0.976 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.094 4.759 -0.136 1.00 0.00 C ATOM 0 H ILE A 34 4.971 8.725 -1.030 1.00 0.00 H new ATOM 0 HA ILE A 34 7.527 9.206 -0.296 1.00 0.00 H new ATOM 0 HB ILE A 34 7.616 6.936 0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.342 6.301 -1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.022 5.889 -1.690 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.413 6.699 1.588 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.980 8.385 1.615 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.732 7.884 0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.783 3.967 -0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.035 4.481 0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.330 4.900 0.629 1.00 0.00 H new ATOM 499 N HIS A 35 7.451 7.827 -3.221 1.00 0.00 N ATOM 500 CA HIS A 35 8.253 7.419 -4.370 1.00 0.00 C ATOM 501 C HIS A 35 8.801 8.636 -5.109 1.00 0.00 C ATOM 502 O HIS A 35 9.907 8.602 -5.649 1.00 0.00 O ATOM 503 CB HIS A 35 7.418 6.562 -5.322 1.00 0.00 C ATOM 504 CG HIS A 35 6.772 5.385 -4.658 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.463 4.499 -3.859 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.490 4.951 -4.678 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.635 3.570 -3.417 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.431 3.822 -3.899 1.00 0.00 N ATOM 0 H HIS A 35 6.458 7.946 -3.421 1.00 0.00 H new ATOM 0 HA HIS A 35 9.094 6.829 -4.005 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.645 7.183 -5.774 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.055 6.207 -6.132 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.458 4.553 -3.643 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.667 5.408 -5.208 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.897 2.745 -2.771 1.00 0.00 H new ATOM 516 N THR A 36 8.019 9.711 -5.131 1.00 0.00 N ATOM 517 CA THR A 36 8.425 10.937 -5.806 1.00 0.00 C ATOM 518 C THR A 36 9.459 11.700 -4.986 1.00 0.00 C ATOM 519 O THR A 36 10.387 12.295 -5.535 1.00 0.00 O ATOM 520 CB THR A 36 7.218 11.858 -6.073 1.00 0.00 C ATOM 521 OG1 THR A 36 6.668 12.316 -4.833 1.00 0.00 O ATOM 522 CG2 THR A 36 6.147 11.128 -6.870 1.00 0.00 C ATOM 0 H THR A 36 7.101 9.757 -4.689 1.00 0.00 H new ATOM 0 HA THR A 36 8.866 10.642 -6.758 1.00 0.00 H new ATOM 0 HB THR A 36 7.562 12.713 -6.655 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.777 11.621 -4.150 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.305 11.797 -7.046 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.561 10.806 -7.826 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.807 10.257 -6.310 1.00 0.00 H new ATOM 530 N LYS A 37 9.295 11.678 -3.667 1.00 0.00 N ATOM 531 CA LYS A 37 10.216 12.365 -2.770 1.00 0.00 C ATOM 532 C LYS A 37 11.641 12.317 -3.311 1.00 0.00 C ATOM 533 O LYS A 37 12.283 13.352 -3.486 1.00 0.00 O ATOM 534 CB LYS A 37 10.166 11.736 -1.376 1.00 0.00 C ATOM 535 CG LYS A 37 8.940 12.134 -0.572 1.00 0.00 C ATOM 536 CD LYS A 37 9.179 13.414 0.212 1.00 0.00 C ATOM 537 CE LYS A 37 7.898 13.918 0.860 1.00 0.00 C ATOM 538 NZ LYS A 37 8.100 15.226 1.543 1.00 0.00 N ATOM 0 H LYS A 37 8.532 11.191 -3.196 1.00 0.00 H new ATOM 0 HA LYS A 37 9.908 13.408 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.188 10.651 -1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.061 12.024 -0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.092 12.270 -1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.677 11.329 0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.931 13.236 0.981 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.578 14.180 -0.453 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.123 14.021 0.101 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.542 13.183 1.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.205 15.536 1.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.822 15.123 2.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.415 15.935 0.850 1.00 0.00 H new ATOM 552 N GLN A 38 12.128 11.108 -3.574 1.00 0.00 N ATOM 553 CA GLN A 38 13.478 10.927 -4.096 1.00 0.00 C ATOM 554 C GLN A 38 13.498 11.069 -5.614 1.00 0.00 C ATOM 555 O GLN A 38 13.609 10.081 -6.340 1.00 0.00 O ATOM 556 CB GLN A 38 14.022 9.555 -3.693 1.00 0.00 C ATOM 557 CG GLN A 38 14.577 9.512 -2.279 1.00 0.00 C ATOM 558 CD GLN A 38 14.913 8.105 -1.826 1.00 0.00 C ATOM 559 OE1 GLN A 38 15.381 7.282 -2.614 1.00 0.00 O ATOM 560 NE2 GLN A 38 14.676 7.820 -0.551 1.00 0.00 N ATOM 0 H GLN A 38 11.609 10.241 -3.435 1.00 0.00 H new ATOM 0 HA GLN A 38 14.114 11.703 -3.669 1.00 0.00 H new ATOM 0 HB2 GLN A 38 13.226 8.817 -3.784 1.00 0.00 H new ATOM 0 HB3 GLN A 38 14.807 9.265 -4.391 1.00 0.00 H new ATOM 0 HG2 GLN A 38 15.473 10.130 -2.226 1.00 0.00 H new ATOM 0 HG3 GLN A 38 13.849 9.946 -1.594 1.00 0.00 H new ATOM 0 HE21 GLN A 38 14.287 8.532 0.067 1.00 0.00 H new ATOM 0 HE22 GLN A 38 14.883 6.889 -0.190 1.00 0.00 H new ATOM 569 N LYS A 39 13.390 12.306 -6.088 1.00 0.00 N ATOM 570 CA LYS A 39 13.397 12.579 -7.521 1.00 0.00 C ATOM 571 C LYS A 39 14.245 13.807 -7.836 1.00 0.00 C ATOM 572 O LYS A 39 14.221 14.809 -7.120 1.00 0.00 O ATOM 573 CB LYS A 39 11.968 12.790 -8.027 1.00 0.00 C ATOM 574 CG LYS A 39 11.859 12.825 -9.542 1.00 0.00 C ATOM 575 CD LYS A 39 10.440 13.132 -9.991 1.00 0.00 C ATOM 576 CE LYS A 39 10.167 12.587 -11.385 1.00 0.00 C ATOM 577 NZ LYS A 39 10.236 11.099 -11.421 1.00 0.00 N ATOM 0 H LYS A 39 13.297 13.135 -5.501 1.00 0.00 H new ATOM 0 HA LYS A 39 13.833 11.718 -8.028 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.334 11.991 -7.644 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.582 13.725 -7.621 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.539 13.579 -9.939 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.172 11.865 -9.953 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.732 12.699 -9.285 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.280 14.210 -9.983 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.181 12.913 -11.716 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.892 13.001 -12.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.633 10.742 -12.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.219 10.801 -11.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.905 10.714 -10.513 1.00 0.00 H new ATOM 591 N PRO A 40 15.013 13.732 -8.933 1.00 0.00 N ATOM 592 CA PRO A 40 15.881 14.829 -9.369 1.00 0.00 C ATOM 593 C PRO A 40 15.089 16.025 -9.886 1.00 0.00 C ATOM 594 O PRO A 40 13.937 15.887 -10.298 1.00 0.00 O ATOM 595 CB PRO A 40 16.704 14.203 -10.498 1.00 0.00 C ATOM 596 CG PRO A 40 15.853 13.096 -11.017 1.00 0.00 C ATOM 597 CD PRO A 40 15.091 12.569 -9.833 1.00 0.00 C ATOM 0 HA PRO A 40 16.484 15.221 -8.550 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.925 14.932 -11.278 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.660 13.829 -10.131 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.173 13.456 -11.790 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.463 12.313 -11.468 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.101 12.214 -10.118 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.607 11.731 -9.364 1.00 0.00 H new ATOM 605 N SER A 41 15.714 17.198 -9.863 1.00 0.00 N ATOM 606 CA SER A 41 15.065 18.419 -10.326 1.00 0.00 C ATOM 607 C SER A 41 15.445 18.719 -11.773 1.00 0.00 C ATOM 608 O SER A 41 16.621 18.870 -12.100 1.00 0.00 O ATOM 609 CB SER A 41 15.450 19.598 -9.431 1.00 0.00 C ATOM 610 OG SER A 41 14.699 19.593 -8.230 1.00 0.00 O ATOM 0 H SER A 41 16.669 17.329 -9.529 1.00 0.00 H new ATOM 0 HA SER A 41 13.986 18.271 -10.274 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.514 19.550 -9.199 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.282 20.534 -9.965 1.00 0.00 H new ATOM 0 HG SER A 41 14.965 20.355 -7.675 1.00 0.00 H new ATOM 616 N GLY A 42 14.437 18.805 -12.637 1.00 0.00 N ATOM 617 CA GLY A 42 14.684 19.087 -14.039 1.00 0.00 C ATOM 618 C GLY A 42 14.344 17.913 -14.935 1.00 0.00 C ATOM 619 O GLY A 42 14.085 16.804 -14.469 1.00 0.00 O ATOM 0 H GLY A 42 13.455 18.684 -12.391 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.095 19.953 -14.341 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.733 19.351 -14.174 1.00 0.00 H new ATOM 623 N PRO A 43 14.340 18.153 -16.255 1.00 0.00 N ATOM 624 CA PRO A 43 14.028 17.119 -17.246 1.00 0.00 C ATOM 625 C PRO A 43 15.122 16.061 -17.343 1.00 0.00 C ATOM 626 O PRO A 43 14.975 15.066 -18.053 1.00 0.00 O ATOM 627 CB PRO A 43 13.926 17.903 -18.557 1.00 0.00 C ATOM 628 CG PRO A 43 14.767 19.114 -18.341 1.00 0.00 C ATOM 629 CD PRO A 43 14.639 19.452 -16.881 1.00 0.00 C ATOM 0 HA PRO A 43 13.122 16.570 -16.990 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.289 17.314 -19.400 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.893 18.173 -18.778 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.806 18.920 -18.607 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.427 19.941 -18.964 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.558 19.886 -16.487 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.843 20.176 -16.704 1.00 0.00 H new ATOM 637 N SER A 44 16.218 16.282 -16.624 1.00 0.00 N ATOM 638 CA SER A 44 17.338 15.348 -16.632 1.00 0.00 C ATOM 639 C SER A 44 16.844 13.907 -16.706 1.00 0.00 C ATOM 640 O SER A 44 15.992 13.490 -15.920 1.00 0.00 O ATOM 641 CB SER A 44 18.198 15.540 -15.381 1.00 0.00 C ATOM 642 OG SER A 44 19.462 14.917 -15.531 1.00 0.00 O ATOM 0 H SER A 44 16.354 17.099 -16.029 1.00 0.00 H new ATOM 0 HA SER A 44 17.943 15.552 -17.516 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.334 16.604 -15.189 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.684 15.123 -14.515 1.00 0.00 H new ATOM 0 HG SER A 44 19.993 15.055 -14.719 1.00 0.00 H new ATOM 648 N SER A 45 17.384 13.150 -17.656 1.00 0.00 N ATOM 649 CA SER A 45 16.996 11.756 -17.836 1.00 0.00 C ATOM 650 C SER A 45 18.201 10.833 -17.687 1.00 0.00 C ATOM 651 O SER A 45 18.371 9.886 -18.454 1.00 0.00 O ATOM 652 CB SER A 45 16.354 11.557 -19.210 1.00 0.00 C ATOM 653 OG SER A 45 15.236 12.411 -19.379 1.00 0.00 O ATOM 0 H SER A 45 18.092 13.479 -18.313 1.00 0.00 H new ATOM 0 HA SER A 45 16.270 11.504 -17.063 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.089 11.756 -19.990 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.043 10.518 -19.322 1.00 0.00 H new ATOM 0 HG SER A 45 15.334 13.196 -18.801 1.00 0.00 H new ATOM 659 N GLY A 46 19.037 11.116 -16.692 1.00 0.00 N ATOM 660 CA GLY A 46 20.216 10.303 -16.459 1.00 0.00 C ATOM 661 C GLY A 46 20.755 10.455 -15.051 1.00 0.00 C ATOM 662 O GLY A 46 21.960 10.644 -14.888 1.00 0.00 O ATOM 0 H GLY A 46 18.918 11.894 -16.043 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.973 9.256 -16.641 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.991 10.579 -17.174 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 3.611 2.821 -3.616 1.00 0.00 ZN