USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 11 ASN : amide:sc= -3.79! C(o=-3.9!,f=-6.9!) USER MOD Set 1.2: A 21 SER OG : rot -160:sc= -0.133 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.126 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 -51:sc= 0.907 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0391) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0937 K(o=-0.094,f=-2.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= -0.0154 (180deg=-0.207) USER MOD Single : A 32 GLN : amide:sc= -0.116 X(o=-0.12,f=0.23) USER MOD Single : A 34 MET CE :methyl 151:sc= -0.0439 (180deg=-1.45!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00924 USER MOD Single : A 39 LYS NZ :NH3+ -117:sc= 0 (180deg=-1.25!) 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 180:sc= -0.0239 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.692 4.401 8.495 1.00 0.00 N ATOM 2 CA GLY A 1 -14.415 5.802 8.238 1.00 0.00 C ATOM 3 C GLY A 1 -15.318 6.727 9.031 1.00 0.00 C ATOM 4 O GLY A 1 -15.954 7.617 8.468 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.049 3.811 7.930 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.550 4.199 9.505 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.676 4.188 8.235 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.375 6.015 8.485 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.537 6.004 7.174 1.00 0.00 H new ATOM 8 N SER A 2 -15.375 6.514 10.342 1.00 0.00 N ATOM 9 CA SER A 2 -16.212 7.332 11.212 1.00 0.00 C ATOM 10 C SER A 2 -15.623 8.730 11.375 1.00 0.00 C ATOM 11 O SER A 2 -16.324 9.731 11.232 1.00 0.00 O ATOM 12 CB SER A 2 -16.362 6.667 12.582 1.00 0.00 C ATOM 13 OG SER A 2 -15.111 6.569 13.241 1.00 0.00 O ATOM 0 H SER A 2 -14.852 5.783 10.824 1.00 0.00 H new ATOM 0 HA SER A 2 -17.195 7.422 10.750 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.055 7.243 13.195 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.792 5.673 12.462 1.00 0.00 H new ATOM 0 HG SER A 2 -15.234 6.142 14.115 1.00 0.00 H new ATOM 19 N SER A 3 -14.329 8.789 11.675 1.00 0.00 N ATOM 20 CA SER A 3 -13.645 10.063 11.862 1.00 0.00 C ATOM 21 C SER A 3 -13.292 10.692 10.517 1.00 0.00 C ATOM 22 O SER A 3 -13.549 11.872 10.284 1.00 0.00 O ATOM 23 CB SER A 3 -12.378 9.868 12.696 1.00 0.00 C ATOM 24 OG SER A 3 -11.887 11.108 13.176 1.00 0.00 O ATOM 0 H SER A 3 -13.734 7.969 11.794 1.00 0.00 H new ATOM 0 HA SER A 3 -14.319 10.736 12.392 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.590 9.208 13.537 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.613 9.380 12.092 1.00 0.00 H new ATOM 0 HG SER A 3 -11.078 10.956 13.707 1.00 0.00 H new ATOM 30 N GLY A 4 -12.700 9.892 9.635 1.00 0.00 N ATOM 31 CA GLY A 4 -12.320 10.387 8.324 1.00 0.00 C ATOM 32 C GLY A 4 -10.923 9.954 7.924 1.00 0.00 C ATOM 33 O GLY A 4 -10.559 8.788 8.078 1.00 0.00 O ATOM 0 H GLY A 4 -12.477 8.911 9.804 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.034 10.029 7.583 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.375 11.476 8.320 1.00 0.00 H new ATOM 37 N SER A 5 -10.139 10.895 7.407 1.00 0.00 N ATOM 38 CA SER A 5 -8.776 10.603 6.978 1.00 0.00 C ATOM 39 C SER A 5 -7.803 11.648 7.515 1.00 0.00 C ATOM 40 O SER A 5 -8.155 12.816 7.677 1.00 0.00 O ATOM 41 CB SER A 5 -8.699 10.555 5.451 1.00 0.00 C ATOM 42 OG SER A 5 -9.240 9.344 4.951 1.00 0.00 O ATOM 0 H SER A 5 -10.424 11.865 7.275 1.00 0.00 H new ATOM 0 HA SER A 5 -8.495 9.629 7.379 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.242 11.401 5.030 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.661 10.652 5.133 1.00 0.00 H new ATOM 0 HG SER A 5 -9.180 9.338 3.973 1.00 0.00 H new ATOM 48 N SER A 6 -6.575 11.218 7.788 1.00 0.00 N ATOM 49 CA SER A 6 -5.550 12.114 8.310 1.00 0.00 C ATOM 50 C SER A 6 -4.787 12.788 7.174 1.00 0.00 C ATOM 51 O SER A 6 -3.565 12.922 7.225 1.00 0.00 O ATOM 52 CB SER A 6 -4.578 11.344 9.206 1.00 0.00 C ATOM 53 OG SER A 6 -3.580 12.202 9.733 1.00 0.00 O ATOM 0 H SER A 6 -6.266 10.255 7.656 1.00 0.00 H new ATOM 0 HA SER A 6 -6.044 12.886 8.900 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.126 10.874 10.023 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.109 10.543 8.635 1.00 0.00 H new ATOM 0 HG SER A 6 -3.165 12.708 9.003 1.00 0.00 H new ATOM 59 N GLY A 7 -5.519 13.211 6.148 1.00 0.00 N ATOM 60 CA GLY A 7 -4.896 13.866 5.012 1.00 0.00 C ATOM 61 C GLY A 7 -5.337 15.308 4.861 1.00 0.00 C ATOM 62 O GLY A 7 -6.475 15.579 4.477 1.00 0.00 O ATOM 0 H GLY A 7 -6.532 13.112 6.083 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.812 13.831 5.125 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.139 13.318 4.102 1.00 0.00 H new ATOM 66 N ALA A 8 -4.436 16.236 5.165 1.00 0.00 N ATOM 67 CA ALA A 8 -4.738 17.658 5.060 1.00 0.00 C ATOM 68 C ALA A 8 -5.543 17.957 3.799 1.00 0.00 C ATOM 69 O ALA A 8 -6.642 18.506 3.868 1.00 0.00 O ATOM 70 CB ALA A 8 -3.454 18.474 5.074 1.00 0.00 C ATOM 0 H ALA A 8 -3.490 16.028 5.486 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.343 17.939 5.922 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.696 19.534 4.995 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.918 18.293 6.005 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.827 18.181 4.232 1.00 0.00 H new ATOM 76 N GLY A 9 -4.988 17.592 2.648 1.00 0.00 N ATOM 77 CA GLY A 9 -5.667 17.830 1.388 1.00 0.00 C ATOM 78 C GLY A 9 -4.877 18.737 0.465 1.00 0.00 C ATOM 79 O GLY A 9 -4.384 18.299 -0.575 1.00 0.00 O ATOM 0 H GLY A 9 -4.080 17.135 2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.846 16.877 0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.642 18.276 1.583 1.00 0.00 H new ATOM 83 N VAL A 10 -4.757 20.005 0.845 1.00 0.00 N ATOM 84 CA VAL A 10 -4.022 20.977 0.043 1.00 0.00 C ATOM 85 C VAL A 10 -2.541 20.976 0.402 1.00 0.00 C ATOM 86 O VAL A 10 -2.130 21.587 1.388 1.00 0.00 O ATOM 87 CB VAL A 10 -4.584 22.399 0.231 1.00 0.00 C ATOM 88 CG1 VAL A 10 -3.788 23.400 -0.593 1.00 0.00 C ATOM 89 CG2 VAL A 10 -6.058 22.442 -0.141 1.00 0.00 C ATOM 0 H VAL A 10 -5.159 20.383 1.703 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.141 20.683 -1.000 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.490 22.673 1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.199 24.399 -0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.746 23.387 -0.274 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.848 23.132 -1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.439 23.454 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.179 22.149 -1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.614 21.754 0.496 1.00 0.00 H new ATOM 99 N ASN A 11 -1.742 20.286 -0.406 1.00 0.00 N ATOM 100 CA ASN A 11 -0.305 20.206 -0.174 1.00 0.00 C ATOM 101 C ASN A 11 0.456 20.126 -1.495 1.00 0.00 C ATOM 102 O ASN A 11 0.016 19.496 -2.456 1.00 0.00 O ATOM 103 CB ASN A 11 0.026 18.988 0.691 1.00 0.00 C ATOM 104 CG ASN A 11 -1.005 18.755 1.779 1.00 0.00 C ATOM 105 OD1 ASN A 11 -2.170 18.476 1.496 1.00 0.00 O ATOM 106 ND2 ASN A 11 -0.580 18.869 3.032 1.00 0.00 N ATOM 0 H ASN A 11 -2.066 19.774 -1.227 1.00 0.00 H new ATOM 0 HA ASN A 11 0.004 21.111 0.350 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.089 18.103 0.058 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.007 19.125 1.147 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.229 18.724 3.806 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.395 19.102 3.221 1.00 0.00 H new ATOM 113 N PRO A 12 1.626 20.781 -1.544 1.00 0.00 N ATOM 114 CA PRO A 12 2.473 20.799 -2.740 1.00 0.00 C ATOM 115 C PRO A 12 3.109 19.441 -3.020 1.00 0.00 C ATOM 116 O PRO A 12 3.612 19.195 -4.117 1.00 0.00 O ATOM 117 CB PRO A 12 3.549 21.832 -2.397 1.00 0.00 C ATOM 118 CG PRO A 12 3.610 21.835 -0.909 1.00 0.00 C ATOM 119 CD PRO A 12 2.211 21.553 -0.435 1.00 0.00 C ATOM 0 HA PRO A 12 1.904 21.038 -3.639 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.511 21.561 -2.832 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.290 22.817 -2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.305 21.078 -0.546 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.962 22.796 -0.535 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.208 20.985 0.495 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.656 22.473 -0.249 1.00 0.00 H new ATOM 127 N TYR A 13 3.082 18.564 -2.024 1.00 0.00 N ATOM 128 CA TYR A 13 3.658 17.232 -2.163 1.00 0.00 C ATOM 129 C TYR A 13 2.771 16.183 -1.499 1.00 0.00 C ATOM 130 O TYR A 13 2.428 16.297 -0.322 1.00 0.00 O ATOM 131 CB TYR A 13 5.059 17.192 -1.551 1.00 0.00 C ATOM 132 CG TYR A 13 5.908 18.393 -1.904 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.631 18.434 -3.089 1.00 0.00 C ATOM 134 CD2 TYR A 13 5.986 19.487 -1.051 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.408 19.528 -3.415 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.759 20.587 -1.369 1.00 0.00 C ATOM 137 CZ TYR A 13 7.469 20.603 -2.552 1.00 0.00 C ATOM 138 OH TYR A 13 8.240 21.696 -2.873 1.00 0.00 O ATOM 0 H TYR A 13 2.667 18.751 -1.111 1.00 0.00 H new ATOM 0 HA TYR A 13 3.727 17.003 -3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.971 17.126 -0.467 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.567 16.287 -1.885 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.585 17.595 -3.768 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.433 19.477 -0.123 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.965 19.542 -4.340 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.807 21.430 -0.695 1.00 0.00 H new ATOM 0 HH TYR A 13 8.172 22.365 -2.160 1.00 0.00 H new ATOM 148 N LYS A 14 2.404 15.159 -2.262 1.00 0.00 N ATOM 149 CA LYS A 14 1.559 14.087 -1.750 1.00 0.00 C ATOM 150 C LYS A 14 2.160 12.721 -2.068 1.00 0.00 C ATOM 151 O LYS A 14 2.390 12.389 -3.231 1.00 0.00 O ATOM 152 CB LYS A 14 0.153 14.189 -2.346 1.00 0.00 C ATOM 153 CG LYS A 14 -0.885 13.369 -1.599 1.00 0.00 C ATOM 154 CD LYS A 14 -0.704 11.881 -1.846 1.00 0.00 C ATOM 155 CE LYS A 14 -1.873 11.078 -1.296 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.090 11.219 -2.142 1.00 0.00 N ATOM 0 H LYS A 14 2.679 15.049 -3.238 1.00 0.00 H new ATOM 0 HA LYS A 14 1.496 14.193 -0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.156 15.234 -2.350 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.183 13.862 -3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.811 13.573 -0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.884 13.672 -1.913 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.607 11.698 -2.916 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.222 11.544 -1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.594 10.026 -1.234 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.096 11.409 -0.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.814 10.543 -1.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.460 12.187 -2.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.847 11.025 -3.135 1.00 0.00 H new ATOM 170 N CYS A 15 2.410 11.933 -1.028 1.00 0.00 N ATOM 171 CA CYS A 15 2.983 10.604 -1.196 1.00 0.00 C ATOM 172 C CYS A 15 2.145 9.768 -2.158 1.00 0.00 C ATOM 173 O CYS A 15 0.962 9.526 -1.919 1.00 0.00 O ATOM 174 CB CYS A 15 3.085 9.895 0.156 1.00 0.00 C ATOM 175 SG CYS A 15 3.809 8.225 0.068 1.00 0.00 S ATOM 0 H CYS A 15 2.224 12.193 -0.059 1.00 0.00 H new ATOM 0 HA CYS A 15 3.982 10.717 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.687 10.505 0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.089 9.825 0.593 1.00 0.00 H new ATOM 180 N SER A 16 2.767 9.329 -3.248 1.00 0.00 N ATOM 181 CA SER A 16 2.078 8.523 -4.250 1.00 0.00 C ATOM 182 C SER A 16 1.795 7.122 -3.718 1.00 0.00 C ATOM 183 O SER A 16 0.856 6.458 -4.158 1.00 0.00 O ATOM 184 CB SER A 16 2.913 8.437 -5.528 1.00 0.00 C ATOM 185 OG SER A 16 2.085 8.300 -6.670 1.00 0.00 O ATOM 0 H SER A 16 3.747 9.518 -3.460 1.00 0.00 H new ATOM 0 HA SER A 16 1.127 9.005 -4.478 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.527 9.332 -5.626 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.594 7.588 -5.465 1.00 0.00 H new ATOM 0 HG SER A 16 2.643 8.249 -7.474 1.00 0.00 H new ATOM 191 N GLN A 17 2.614 6.679 -2.769 1.00 0.00 N ATOM 192 CA GLN A 17 2.452 5.356 -2.177 1.00 0.00 C ATOM 193 C GLN A 17 1.161 5.275 -1.369 1.00 0.00 C ATOM 194 O GLN A 17 0.282 4.465 -1.664 1.00 0.00 O ATOM 195 CB GLN A 17 3.649 5.024 -1.284 1.00 0.00 C ATOM 196 CG GLN A 17 4.992 5.236 -1.963 1.00 0.00 C ATOM 197 CD GLN A 17 5.330 4.130 -2.944 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.566 3.849 -3.868 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.481 3.497 -2.749 1.00 0.00 N ATOM 0 H GLN A 17 3.396 7.216 -2.394 1.00 0.00 H new ATOM 0 HA GLN A 17 2.398 4.628 -2.986 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.604 5.640 -0.386 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.574 3.985 -0.962 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.983 6.192 -2.487 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.773 5.296 -1.205 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.084 3.763 -1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.762 2.745 -3.378 1.00 0.00 H new ATOM 208 N CYS A 18 1.054 6.119 -0.349 1.00 0.00 N ATOM 209 CA CYS A 18 -0.129 6.143 0.503 1.00 0.00 C ATOM 210 C CYS A 18 -0.823 7.501 0.432 1.00 0.00 C ATOM 211 O CYS A 18 -0.432 8.368 -0.348 1.00 0.00 O ATOM 212 CB CYS A 18 0.253 5.828 1.951 1.00 0.00 C ATOM 213 SG CYS A 18 1.565 6.898 2.623 1.00 0.00 S ATOM 0 H CYS A 18 1.772 6.796 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.821 5.382 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.634 5.921 2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.579 4.790 2.012 1.00 0.00 H new ATOM 218 N GLU A 19 -1.854 7.675 1.253 1.00 0.00 N ATOM 219 CA GLU A 19 -2.603 8.927 1.282 1.00 0.00 C ATOM 220 C GLU A 19 -1.906 9.956 2.167 1.00 0.00 C ATOM 221 O GLU A 19 -2.558 10.739 2.860 1.00 0.00 O ATOM 222 CB GLU A 19 -4.026 8.683 1.787 1.00 0.00 C ATOM 223 CG GLU A 19 -4.103 8.391 3.276 1.00 0.00 C ATOM 224 CD GLU A 19 -5.452 7.840 3.694 1.00 0.00 C ATOM 225 OE1 GLU A 19 -5.924 6.878 3.052 1.00 0.00 O ATOM 226 OE2 GLU A 19 -6.036 8.370 4.662 1.00 0.00 O ATOM 0 H GLU A 19 -2.189 6.967 1.906 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.648 9.319 0.266 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.636 9.559 1.565 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.458 7.846 1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.324 7.676 3.543 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.900 9.306 3.833 1.00 0.00 H new ATOM 233 N LYS A 20 -0.578 9.949 2.140 1.00 0.00 N ATOM 234 CA LYS A 20 0.209 10.881 2.939 1.00 0.00 C ATOM 235 C LYS A 20 0.552 12.132 2.135 1.00 0.00 C ATOM 236 O LYS A 20 0.497 12.124 0.905 1.00 0.00 O ATOM 237 CB LYS A 20 1.494 10.208 3.428 1.00 0.00 C ATOM 238 CG LYS A 20 1.322 9.443 4.728 1.00 0.00 C ATOM 239 CD LYS A 20 1.603 10.322 5.935 1.00 0.00 C ATOM 240 CE LYS A 20 0.523 11.378 6.118 1.00 0.00 C ATOM 241 NZ LYS A 20 0.393 11.796 7.542 1.00 0.00 N ATOM 0 H LYS A 20 -0.023 9.308 1.573 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.389 11.177 3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.852 9.524 2.658 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.264 10.968 3.562 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.306 9.053 4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.994 8.585 4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.664 9.704 6.831 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.572 10.807 5.816 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.757 12.248 5.504 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.431 10.987 5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.353 12.516 7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.145 10.971 8.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.296 12.193 7.871 1.00 0.00 H new ATOM 255 N SER A 21 0.907 13.203 2.837 1.00 0.00 N ATOM 256 CA SER A 21 1.256 14.461 2.188 1.00 0.00 C ATOM 257 C SER A 21 2.130 15.318 3.100 1.00 0.00 C ATOM 258 O SER A 21 2.199 15.088 4.307 1.00 0.00 O ATOM 259 CB SER A 21 -0.009 15.230 1.805 1.00 0.00 C ATOM 260 OG SER A 21 -0.489 15.998 2.896 1.00 0.00 O ATOM 0 H SER A 21 0.961 13.225 3.855 1.00 0.00 H new ATOM 0 HA SER A 21 1.820 14.231 1.284 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.202 15.885 0.960 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.780 14.530 1.482 1.00 0.00 H new ATOM 0 HG SER A 21 -1.433 16.219 2.750 1.00 0.00 H new ATOM 266 N PHE A 22 2.795 16.307 2.512 1.00 0.00 N ATOM 267 CA PHE A 22 3.665 17.199 3.270 1.00 0.00 C ATOM 268 C PHE A 22 3.765 18.564 2.595 1.00 0.00 C ATOM 269 O PHE A 22 3.455 18.708 1.413 1.00 0.00 O ATOM 270 CB PHE A 22 5.059 16.585 3.414 1.00 0.00 C ATOM 271 CG PHE A 22 5.038 15.138 3.816 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.738 14.152 2.890 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.319 14.764 5.120 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.718 12.820 3.258 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.301 13.433 5.494 1.00 0.00 C ATOM 276 CZ PHE A 22 5.000 12.460 4.561 1.00 0.00 C ATOM 0 H PHE A 22 2.748 16.511 1.514 1.00 0.00 H new ATOM 0 HA PHE A 22 3.231 17.334 4.261 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.590 16.683 2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.622 17.152 4.156 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.517 14.427 1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.555 15.521 5.853 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.482 12.061 2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.522 13.155 6.514 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.985 11.419 4.850 1.00 0.00 H new ATOM 286 N SER A 23 4.200 19.563 3.356 1.00 0.00 N ATOM 287 CA SER A 23 4.337 20.917 2.834 1.00 0.00 C ATOM 288 C SER A 23 5.647 21.074 2.067 1.00 0.00 C ATOM 289 O SER A 23 5.762 21.918 1.179 1.00 0.00 O ATOM 290 CB SER A 23 4.277 21.935 3.975 1.00 0.00 C ATOM 291 OG SER A 23 5.519 22.016 4.652 1.00 0.00 O ATOM 0 H SER A 23 4.464 19.460 4.336 1.00 0.00 H new ATOM 0 HA SER A 23 3.510 21.100 2.148 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.011 22.915 3.579 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.494 21.652 4.678 1.00 0.00 H new ATOM 0 HG SER A 23 5.455 22.674 5.375 1.00 0.00 H new ATOM 297 N GLY A 24 6.632 20.253 2.417 1.00 0.00 N ATOM 298 CA GLY A 24 7.921 20.316 1.752 1.00 0.00 C ATOM 299 C GLY A 24 8.204 19.082 0.918 1.00 0.00 C ATOM 300 O GLY A 24 7.653 18.011 1.173 1.00 0.00 O ATOM 0 H GLY A 24 6.561 19.546 3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.954 21.198 1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.706 20.434 2.499 1.00 0.00 H new ATOM 304 N LYS A 25 9.064 19.231 -0.083 1.00 0.00 N ATOM 305 CA LYS A 25 9.420 18.121 -0.959 1.00 0.00 C ATOM 306 C LYS A 25 10.154 17.031 -0.185 1.00 0.00 C ATOM 307 O LYS A 25 9.588 15.978 0.112 1.00 0.00 O ATOM 308 CB LYS A 25 10.292 18.615 -2.115 1.00 0.00 C ATOM 309 CG LYS A 25 10.995 17.499 -2.868 1.00 0.00 C ATOM 310 CD LYS A 25 10.025 16.715 -3.736 1.00 0.00 C ATOM 311 CE LYS A 25 9.785 17.407 -5.069 1.00 0.00 C ATOM 312 NZ LYS A 25 10.976 17.324 -5.959 1.00 0.00 N ATOM 0 H LYS A 25 9.528 20.111 -0.308 1.00 0.00 H new ATOM 0 HA LYS A 25 8.499 17.699 -1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.671 19.177 -2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.040 19.306 -1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.784 17.920 -3.491 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.475 16.826 -2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.419 15.714 -3.910 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.078 16.598 -3.210 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.928 16.952 -5.566 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.534 18.453 -4.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.691 17.523 -6.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.685 18.022 -5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.384 16.369 -5.904 1.00 0.00 H new ATOM 326 N LEU A 26 11.415 17.290 0.141 1.00 0.00 N ATOM 327 CA LEU A 26 12.227 16.331 0.882 1.00 0.00 C ATOM 328 C LEU A 26 11.364 15.512 1.837 1.00 0.00 C ATOM 329 O LEU A 26 11.244 14.295 1.692 1.00 0.00 O ATOM 330 CB LEU A 26 13.323 17.057 1.663 1.00 0.00 C ATOM 331 CG LEU A 26 14.453 16.181 2.206 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.921 15.209 3.247 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.137 15.431 1.073 1.00 0.00 C ATOM 0 H LEU A 26 11.898 18.157 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 26 12.689 15.652 0.165 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.759 17.818 1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.860 17.578 2.501 1.00 0.00 H new ATOM 0 HG LEU A 26 15.190 16.826 2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.739 14.594 3.622 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.478 15.766 4.072 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.164 14.569 2.794 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.938 14.813 1.478 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.410 14.797 0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.553 16.145 0.363 1.00 0.00 H new ATOM 345 N ARG A 27 10.765 16.187 2.812 1.00 0.00 N ATOM 346 CA ARG A 27 9.913 15.521 3.790 1.00 0.00 C ATOM 347 C ARG A 27 9.210 14.317 3.170 1.00 0.00 C ATOM 348 O ARG A 27 9.208 13.225 3.739 1.00 0.00 O ATOM 349 CB ARG A 27 8.876 16.500 4.345 1.00 0.00 C ATOM 350 CG ARG A 27 8.171 15.998 5.594 1.00 0.00 C ATOM 351 CD ARG A 27 9.040 16.169 6.830 1.00 0.00 C ATOM 352 NE ARG A 27 8.267 16.050 8.064 1.00 0.00 N ATOM 353 CZ ARG A 27 7.932 14.887 8.612 1.00 0.00 C ATOM 354 NH1 ARG A 27 8.301 13.750 8.039 1.00 0.00 N ATOM 355 NH2 ARG A 27 7.227 14.860 9.736 1.00 0.00 N ATOM 0 H ARG A 27 10.854 17.194 2.946 1.00 0.00 H new ATOM 0 HA ARG A 27 10.545 15.170 4.605 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.367 17.447 4.571 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.132 16.703 3.575 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.235 16.540 5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.915 14.946 5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.831 15.419 6.824 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.526 17.144 6.799 1.00 0.00 H new ATOM 0 HE ARG A 27 7.968 16.907 8.530 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.843 13.767 7.175 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.043 12.858 8.462 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.942 15.733 10.180 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.970 13.966 10.156 1.00 0.00 H new ATOM 369 N LEU A 28 8.615 14.524 2.000 1.00 0.00 N ATOM 370 CA LEU A 28 7.909 13.456 1.302 1.00 0.00 C ATOM 371 C LEU A 28 8.857 12.313 0.954 1.00 0.00 C ATOM 372 O LEU A 28 8.644 11.169 1.359 1.00 0.00 O ATOM 373 CB LEU A 28 7.255 13.997 0.029 1.00 0.00 C ATOM 374 CG LEU A 28 6.917 12.961 -1.044 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.577 12.304 -0.748 1.00 0.00 C ATOM 376 CD2 LEU A 28 6.904 13.606 -2.422 1.00 0.00 C ATOM 0 H LEU A 28 8.608 15.421 1.515 1.00 0.00 H new ATOM 0 HA LEU A 28 7.135 13.072 1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.337 14.515 0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.920 14.741 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 28 7.687 12.190 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.353 11.570 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.621 11.807 0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.795 13.063 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.662 12.854 -3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.155 14.398 -2.446 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.886 14.029 -2.635 1.00 0.00 H new ATOM 388 N LEU A 29 9.906 12.629 0.203 1.00 0.00 N ATOM 389 CA LEU A 29 10.889 11.629 -0.198 1.00 0.00 C ATOM 390 C LEU A 29 11.331 10.790 0.996 1.00 0.00 C ATOM 391 O LEU A 29 11.150 9.573 1.015 1.00 0.00 O ATOM 392 CB LEU A 29 12.103 12.306 -0.838 1.00 0.00 C ATOM 393 CG LEU A 29 11.883 12.903 -2.228 1.00 0.00 C ATOM 394 CD1 LEU A 29 10.880 12.073 -3.013 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.415 14.347 -2.121 1.00 0.00 C ATOM 0 H LEU A 29 10.098 13.570 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 29 10.422 10.969 -0.929 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.444 13.100 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.910 11.576 -0.902 1.00 0.00 H new ATOM 0 HG LEU A 29 12.833 12.889 -2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.736 12.513 -4.000 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.255 11.055 -3.121 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.928 12.054 -2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.264 14.755 -3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.477 14.385 -1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.169 14.936 -1.599 1.00 0.00 H new ATOM 407 N VAL A 30 11.911 11.450 1.994 1.00 0.00 N ATOM 408 CA VAL A 30 12.376 10.766 3.195 1.00 0.00 C ATOM 409 C VAL A 30 11.300 9.841 3.752 1.00 0.00 C ATOM 410 O VAL A 30 11.602 8.800 4.336 1.00 0.00 O ATOM 411 CB VAL A 30 12.790 11.770 4.288 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.705 12.815 4.492 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.094 11.044 5.589 1.00 0.00 C ATOM 0 H VAL A 30 12.070 12.458 1.994 1.00 0.00 H new ATOM 0 HA VAL A 30 13.245 10.175 2.906 1.00 0.00 H new ATOM 0 HB VAL A 30 13.696 12.281 3.963 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.015 13.515 5.268 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.541 13.356 3.560 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.780 12.325 4.795 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.385 11.768 6.350 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.207 10.505 5.921 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.909 10.338 5.430 1.00 0.00 H new ATOM 423 N HIS A 31 10.041 10.227 3.566 1.00 0.00 N ATOM 424 CA HIS A 31 8.918 9.431 4.050 1.00 0.00 C ATOM 425 C HIS A 31 8.618 8.280 3.095 1.00 0.00 C ATOM 426 O HIS A 31 8.206 7.200 3.520 1.00 0.00 O ATOM 427 CB HIS A 31 7.678 10.309 4.215 1.00 0.00 C ATOM 428 CG HIS A 31 6.391 9.545 4.154 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.795 8.983 5.263 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.584 9.252 3.107 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.679 8.376 4.901 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.528 8.525 3.598 1.00 0.00 N ATOM 0 H HIS A 31 9.773 11.085 3.084 1.00 0.00 H new ATOM 0 HA HIS A 31 9.190 9.014 5.020 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.737 10.830 5.170 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.676 11.071 3.436 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.159 9.029 6.215 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.742 9.537 2.077 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.005 7.848 5.559 1.00 0.00 H new ATOM 440 N GLN A 32 8.826 8.518 1.804 1.00 0.00 N ATOM 441 CA GLN A 32 8.575 7.501 0.789 1.00 0.00 C ATOM 442 C GLN A 32 9.603 6.378 0.879 1.00 0.00 C ATOM 443 O GLN A 32 9.400 5.293 0.335 1.00 0.00 O ATOM 444 CB GLN A 32 8.605 8.125 -0.607 1.00 0.00 C ATOM 445 CG GLN A 32 7.593 9.245 -0.794 1.00 0.00 C ATOM 446 CD GLN A 32 7.105 9.356 -2.225 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.021 8.878 -2.562 1.00 0.00 O ATOM 448 NE2 GLN A 32 7.903 9.991 -3.076 1.00 0.00 N ATOM 0 H GLN A 32 9.168 9.406 1.436 1.00 0.00 H new ATOM 0 HA GLN A 32 7.586 7.080 0.969 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.605 8.514 -0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.416 7.348 -1.348 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.741 9.074 -0.136 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.043 10.191 -0.493 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.793 10.372 -2.754 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.626 10.098 -4.052 1.00 0.00 H new ATOM 457 N ARG A 33 10.707 6.647 1.568 1.00 0.00 N ATOM 458 CA ARG A 33 11.768 5.659 1.728 1.00 0.00 C ATOM 459 C ARG A 33 11.315 4.516 2.631 1.00 0.00 C ATOM 460 O ARG A 33 11.640 3.354 2.388 1.00 0.00 O ATOM 461 CB ARG A 33 13.022 6.316 2.307 1.00 0.00 C ATOM 462 CG ARG A 33 13.091 6.264 3.825 1.00 0.00 C ATOM 463 CD ARG A 33 14.282 7.045 4.356 1.00 0.00 C ATOM 464 NE ARG A 33 15.545 6.556 3.808 1.00 0.00 N ATOM 465 CZ ARG A 33 16.086 7.017 2.685 1.00 0.00 C ATOM 466 NH1 ARG A 33 15.478 7.972 1.996 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.238 6.522 2.251 1.00 0.00 N ATOM 0 H ARG A 33 10.890 7.541 2.024 1.00 0.00 H new ATOM 0 HA ARG A 33 12.002 5.251 0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.903 5.824 1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.058 7.357 1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.171 6.670 4.246 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.160 5.226 4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.163 8.100 4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.307 6.974 5.443 1.00 0.00 H new ATOM 0 HE ARG A 33 16.038 5.821 4.315 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.593 8.355 2.327 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.895 8.324 1.134 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.709 5.787 2.779 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.653 6.876 1.389 1.00 0.00 H new ATOM 481 N MET A 34 10.564 4.855 3.674 1.00 0.00 N ATOM 482 CA MET A 34 10.066 3.856 4.613 1.00 0.00 C ATOM 483 C MET A 34 9.293 2.762 3.884 1.00 0.00 C ATOM 484 O MET A 34 9.269 1.610 4.319 1.00 0.00 O ATOM 485 CB MET A 34 9.171 4.515 5.664 1.00 0.00 C ATOM 486 CG MET A 34 9.933 5.037 6.871 1.00 0.00 C ATOM 487 SD MET A 34 9.022 6.304 7.774 1.00 0.00 S ATOM 488 CE MET A 34 10.009 7.754 7.412 1.00 0.00 C ATOM 0 H MET A 34 10.287 5.813 3.890 1.00 0.00 H new ATOM 0 HA MET A 34 10.923 3.401 5.109 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.629 5.340 5.202 1.00 0.00 H new ATOM 0 HB3 MET A 34 8.426 3.793 5.999 1.00 0.00 H new ATOM 0 HG2 MET A 34 10.155 4.207 7.542 1.00 0.00 H new ATOM 0 HG3 MET A 34 10.889 5.446 6.543 1.00 0.00 H new ATOM 0 HE1 MET A 34 9.374 8.640 7.428 1.00 0.00 H new ATOM 0 HE2 MET A 34 10.794 7.857 8.162 1.00 0.00 H new ATOM 0 HE3 MET A 34 10.461 7.649 6.426 1.00 0.00 H new ATOM 498 N HIS A 35 8.662 3.128 2.773 1.00 0.00 N ATOM 499 CA HIS A 35 7.889 2.177 1.984 1.00 0.00 C ATOM 500 C HIS A 35 8.783 1.064 1.446 1.00 0.00 C ATOM 501 O HIS A 35 8.339 -0.071 1.264 1.00 0.00 O ATOM 502 CB HIS A 35 7.191 2.891 0.826 1.00 0.00 C ATOM 503 CG HIS A 35 6.071 3.785 1.261 1.00 0.00 C ATOM 504 ND1 HIS A 35 4.741 3.460 1.094 1.00 0.00 N ATOM 505 CD2 HIS A 35 6.088 4.997 1.862 1.00 0.00 C ATOM 506 CE1 HIS A 35 3.989 4.436 1.572 1.00 0.00 C ATOM 507 NE2 HIS A 35 4.782 5.380 2.044 1.00 0.00 N ATOM 0 H HIS A 35 8.671 4.077 2.399 1.00 0.00 H new ATOM 0 HA HIS A 35 7.135 1.732 2.633 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.925 3.482 0.279 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.802 2.146 0.132 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.392 2.601 0.668 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.966 5.559 2.146 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.909 4.458 1.576 1.00 0.00 H new ATOM 515 N THR A 36 10.045 1.395 1.191 1.00 0.00 N ATOM 516 CA THR A 36 11.000 0.425 0.672 1.00 0.00 C ATOM 517 C THR A 36 10.992 -0.853 1.502 1.00 0.00 C ATOM 518 O THR A 36 10.299 -0.941 2.516 1.00 0.00 O ATOM 519 CB THR A 36 12.429 1.000 0.650 1.00 0.00 C ATOM 520 OG1 THR A 36 13.215 0.322 -0.336 1.00 0.00 O ATOM 521 CG2 THR A 36 13.088 0.863 2.014 1.00 0.00 C ATOM 0 H THR A 36 10.429 2.329 1.336 1.00 0.00 H new ATOM 0 HA THR A 36 10.693 0.194 -0.348 1.00 0.00 H new ATOM 0 HB THR A 36 12.367 2.059 0.399 1.00 0.00 H new ATOM 0 HG1 THR A 36 14.121 0.695 -0.345 1.00 0.00 H new ATOM 0 HG21 THR A 36 14.096 1.276 1.974 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.503 1.405 2.757 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.138 -0.190 2.290 1.00 0.00 H new ATOM 529 N ARG A 37 11.766 -1.841 1.066 1.00 0.00 N ATOM 530 CA ARG A 37 11.847 -3.116 1.770 1.00 0.00 C ATOM 531 C ARG A 37 12.681 -2.983 3.041 1.00 0.00 C ATOM 532 O ARG A 37 13.895 -3.187 3.022 1.00 0.00 O ATOM 533 CB ARG A 37 12.451 -4.187 0.860 1.00 0.00 C ATOM 534 CG ARG A 37 11.567 -4.552 -0.321 1.00 0.00 C ATOM 535 CD ARG A 37 11.882 -3.696 -1.538 1.00 0.00 C ATOM 536 NE ARG A 37 11.059 -2.490 -1.587 1.00 0.00 N ATOM 537 CZ ARG A 37 10.785 -1.833 -2.708 1.00 0.00 C ATOM 538 NH1 ARG A 37 11.265 -2.262 -3.867 1.00 0.00 N ATOM 539 NH2 ARG A 37 10.028 -0.743 -2.671 1.00 0.00 N ATOM 0 H ARG A 37 12.346 -1.784 0.229 1.00 0.00 H new ATOM 0 HA ARG A 37 10.836 -3.414 2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.413 -3.835 0.488 1.00 0.00 H new ATOM 0 HB3 ARG A 37 12.646 -5.084 1.448 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.706 -5.604 -0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.520 -4.425 -0.046 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.935 -3.416 -1.521 1.00 0.00 H new ATOM 0 HD3 ARG A 37 11.722 -4.281 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 37 10.674 -2.133 -0.713 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.847 -3.099 -3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.052 -1.755 -4.726 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.657 -0.410 -1.781 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.818 -0.239 -3.532 1.00 0.00 H new ATOM 553 N GLU A 38 12.021 -2.640 4.143 1.00 0.00 N ATOM 554 CA GLU A 38 12.703 -2.479 5.422 1.00 0.00 C ATOM 555 C GLU A 38 11.926 -3.165 6.542 1.00 0.00 C ATOM 556 O GLU A 38 11.103 -2.544 7.213 1.00 0.00 O ATOM 557 CB GLU A 38 12.883 -0.995 5.746 1.00 0.00 C ATOM 558 CG GLU A 38 13.972 -0.723 6.770 1.00 0.00 C ATOM 559 CD GLU A 38 14.444 0.718 6.750 1.00 0.00 C ATOM 560 OE1 GLU A 38 13.602 1.616 6.544 1.00 0.00 O ATOM 561 OE2 GLU A 38 15.657 0.947 6.942 1.00 0.00 O ATOM 0 H GLU A 38 11.016 -2.468 4.176 1.00 0.00 H new ATOM 0 HA GLU A 38 13.684 -2.947 5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.117 -0.457 4.827 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.939 -0.596 6.117 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.599 -0.965 7.765 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.819 -1.382 6.578 1.00 0.00 H new ATOM 568 N LYS A 39 12.195 -4.452 6.738 1.00 0.00 N ATOM 569 CA LYS A 39 11.523 -5.224 7.777 1.00 0.00 C ATOM 570 C LYS A 39 12.149 -4.959 9.142 1.00 0.00 C ATOM 571 O LYS A 39 13.368 -4.854 9.284 1.00 0.00 O ATOM 572 CB LYS A 39 11.592 -6.719 7.454 1.00 0.00 C ATOM 573 CG LYS A 39 11.044 -7.605 8.559 1.00 0.00 C ATOM 574 CD LYS A 39 11.652 -8.997 8.510 1.00 0.00 C ATOM 575 CE LYS A 39 11.373 -9.771 9.789 1.00 0.00 C ATOM 576 NZ LYS A 39 9.917 -10.017 9.983 1.00 0.00 N ATOM 0 H LYS A 39 12.873 -4.982 6.191 1.00 0.00 H new ATOM 0 HA LYS A 39 10.479 -4.913 7.809 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.035 -6.910 6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.629 -6.993 7.261 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.251 -7.150 9.528 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.960 -7.677 8.466 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.247 -9.542 7.657 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.728 -8.920 8.357 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.901 -10.724 9.759 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.764 -9.216 10.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.596 -9.537 10.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.390 -9.647 9.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.746 -11.039 10.070 1.00 0.00 H new ATOM 590 N PRO A 40 11.298 -4.850 10.173 1.00 0.00 N ATOM 591 CA PRO A 40 11.745 -4.598 11.546 1.00 0.00 C ATOM 592 C PRO A 40 12.473 -5.795 12.147 1.00 0.00 C ATOM 593 O PRO A 40 12.275 -6.932 11.721 1.00 0.00 O ATOM 594 CB PRO A 40 10.441 -4.330 12.301 1.00 0.00 C ATOM 595 CG PRO A 40 9.395 -5.043 11.514 1.00 0.00 C ATOM 596 CD PRO A 40 9.833 -4.964 10.077 1.00 0.00 C ATOM 0 HA PRO A 40 12.459 -3.776 11.598 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.491 -4.704 13.323 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.231 -3.262 12.362 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.302 -6.080 11.837 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.419 -4.578 11.651 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.535 -5.850 9.517 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.395 -4.104 9.570 1.00 0.00 H new ATOM 604 N SER A 41 13.317 -5.531 13.140 1.00 0.00 N ATOM 605 CA SER A 41 14.077 -6.587 13.798 1.00 0.00 C ATOM 606 C SER A 41 13.165 -7.460 14.654 1.00 0.00 C ATOM 607 O SER A 41 12.279 -6.961 15.347 1.00 0.00 O ATOM 608 CB SER A 41 15.184 -5.983 14.665 1.00 0.00 C ATOM 609 OG SER A 41 16.382 -5.826 13.925 1.00 0.00 O ATOM 0 H SER A 41 13.491 -4.595 13.506 1.00 0.00 H new ATOM 0 HA SER A 41 14.529 -7.211 13.026 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.862 -5.016 15.051 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.367 -6.625 15.527 1.00 0.00 H new ATOM 0 HG SER A 41 17.073 -5.437 14.500 1.00 0.00 H new ATOM 615 N GLY A 42 13.389 -8.770 14.601 1.00 0.00 N ATOM 616 CA GLY A 42 12.580 -9.693 15.375 1.00 0.00 C ATOM 617 C GLY A 42 11.439 -10.281 14.569 1.00 0.00 C ATOM 618 O GLY A 42 10.314 -9.781 14.590 1.00 0.00 O ATOM 0 H GLY A 42 14.116 -9.208 14.036 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.211 -10.500 15.748 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.177 -9.176 16.246 1.00 0.00 H new ATOM 622 N PRO A 43 11.724 -11.367 13.835 1.00 0.00 N ATOM 623 CA PRO A 43 10.726 -12.045 13.003 1.00 0.00 C ATOM 624 C PRO A 43 9.670 -12.765 13.836 1.00 0.00 C ATOM 625 O PRO A 43 8.584 -13.075 13.345 1.00 0.00 O ATOM 626 CB PRO A 43 11.556 -13.054 12.205 1.00 0.00 C ATOM 627 CG PRO A 43 12.757 -13.309 13.049 1.00 0.00 C ATOM 628 CD PRO A 43 13.044 -12.016 13.762 1.00 0.00 C ATOM 0 HA PRO A 43 10.169 -11.344 12.381 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.997 -13.972 12.025 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.835 -12.654 11.230 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.571 -14.114 13.760 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.606 -13.614 12.438 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.463 -12.188 14.754 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.762 -11.406 13.214 1.00 0.00 H new ATOM 636 N SER A 44 9.995 -13.027 15.098 1.00 0.00 N ATOM 637 CA SER A 44 9.076 -13.713 15.998 1.00 0.00 C ATOM 638 C SER A 44 8.874 -12.913 17.281 1.00 0.00 C ATOM 639 O SER A 44 9.833 -12.590 17.982 1.00 0.00 O ATOM 640 CB SER A 44 9.602 -15.110 16.331 1.00 0.00 C ATOM 641 OG SER A 44 9.921 -15.829 15.152 1.00 0.00 O ATOM 0 H SER A 44 10.888 -12.774 15.520 1.00 0.00 H new ATOM 0 HA SER A 44 8.114 -13.806 15.494 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.487 -15.028 16.961 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.853 -15.657 16.903 1.00 0.00 H new ATOM 0 HG SER A 44 10.257 -16.718 15.392 1.00 0.00 H new ATOM 647 N SER A 45 7.619 -12.597 17.583 1.00 0.00 N ATOM 648 CA SER A 45 7.290 -11.832 18.780 1.00 0.00 C ATOM 649 C SER A 45 6.707 -12.738 19.861 1.00 0.00 C ATOM 650 O SER A 45 7.112 -12.679 21.021 1.00 0.00 O ATOM 651 CB SER A 45 6.297 -10.719 18.443 1.00 0.00 C ATOM 652 OG SER A 45 5.116 -11.247 17.864 1.00 0.00 O ATOM 0 H SER A 45 6.813 -12.859 17.015 1.00 0.00 H new ATOM 0 HA SER A 45 8.209 -11.387 19.160 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.046 -10.165 19.348 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.759 -10.012 17.754 1.00 0.00 H new ATOM 0 HG SER A 45 4.497 -10.516 17.659 1.00 0.00 H new ATOM 658 N GLY A 46 5.753 -13.578 19.470 1.00 0.00 N ATOM 659 CA GLY A 46 5.129 -14.484 20.416 1.00 0.00 C ATOM 660 C GLY A 46 3.624 -14.550 20.249 1.00 0.00 C ATOM 661 O GLY A 46 3.010 -15.503 20.728 1.00 0.00 O ATOM 0 H GLY A 46 5.401 -13.647 18.515 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.550 -15.482 20.290 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.365 -14.164 21.431 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 200 3.854 7.204 2.183 1.00 0.00 ZN