USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 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 Single : A 1 GLY N :NH3+ -108:sc= 0.00492 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 43:sc= 0.94 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.083 (180deg=-0.446) USER MOD Single : A 16 ASN : amide:sc= -0.566 K(o=-0.57,f=0.5) USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= 1.76 (180deg=1.04) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot -85:sc= 1.53 USER MOD Single : A 26 SER OG : rot 180:sc= -0.236 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.11) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 21:sc= 0.526 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.894 26.544 2.701 1.00 0.00 N ATOM 2 CA GLY A 1 17.649 27.063 2.165 1.00 0.00 C ATOM 3 C GLY A 1 16.507 26.074 2.292 1.00 0.00 C ATOM 4 O GLY A 1 16.692 24.873 2.098 1.00 0.00 O ATOM 0 H1 GLY A 1 19.118 27.032 3.592 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.797 25.524 2.880 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.660 26.704 2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.388 27.984 2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.788 27.320 1.115 1.00 0.00 H new ATOM 8 N SER A 2 15.323 26.581 2.621 1.00 0.00 N ATOM 9 CA SER A 2 14.147 25.733 2.780 1.00 0.00 C ATOM 10 C SER A 2 13.150 25.969 1.649 1.00 0.00 C ATOM 11 O SER A 2 12.612 27.066 1.500 1.00 0.00 O ATOM 12 CB SER A 2 13.477 26.001 4.129 1.00 0.00 C ATOM 13 OG SER A 2 12.535 24.990 4.441 1.00 0.00 O ATOM 0 H SER A 2 15.153 27.574 2.782 1.00 0.00 H new ATOM 0 HA SER A 2 14.472 24.693 2.744 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.235 26.050 4.911 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.980 26.971 4.105 1.00 0.00 H new ATOM 0 HG SER A 2 12.122 25.184 5.308 1.00 0.00 H new ATOM 19 N SER A 3 12.910 24.931 0.854 1.00 0.00 N ATOM 20 CA SER A 3 11.982 25.025 -0.266 1.00 0.00 C ATOM 21 C SER A 3 10.888 23.967 -0.155 1.00 0.00 C ATOM 22 O SER A 3 11.071 22.933 0.486 1.00 0.00 O ATOM 23 CB SER A 3 12.730 24.864 -1.591 1.00 0.00 C ATOM 24 OG SER A 3 13.028 23.503 -1.847 1.00 0.00 O ATOM 0 H SER A 3 13.346 24.015 0.965 1.00 0.00 H new ATOM 0 HA SER A 3 11.516 26.010 -0.238 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.126 25.266 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.653 25.443 -1.563 1.00 0.00 H new ATOM 0 HG SER A 3 13.504 23.427 -2.700 1.00 0.00 H new ATOM 30 N GLY A 4 9.748 24.235 -0.786 1.00 0.00 N ATOM 31 CA GLY A 4 8.641 23.298 -0.747 1.00 0.00 C ATOM 32 C GLY A 4 8.079 23.006 -2.124 1.00 0.00 C ATOM 33 O GLY A 4 7.871 23.919 -2.923 1.00 0.00 O ATOM 0 H GLY A 4 9.572 25.084 -1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.974 22.367 -0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.851 23.700 -0.113 1.00 0.00 H new ATOM 37 N SER A 5 7.834 21.730 -2.403 1.00 0.00 N ATOM 38 CA SER A 5 7.298 21.319 -3.696 1.00 0.00 C ATOM 39 C SER A 5 6.044 20.468 -3.518 1.00 0.00 C ATOM 40 O SER A 5 6.114 19.331 -3.052 1.00 0.00 O ATOM 41 CB SER A 5 8.351 20.539 -4.484 1.00 0.00 C ATOM 42 OG SER A 5 7.998 20.446 -5.853 1.00 0.00 O ATOM 0 H SER A 5 7.998 20.963 -1.751 1.00 0.00 H new ATOM 0 HA SER A 5 7.030 22.217 -4.253 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.319 21.030 -4.387 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.457 19.539 -4.064 1.00 0.00 H new ATOM 0 HG SER A 5 8.688 19.944 -6.335 1.00 0.00 H new ATOM 48 N SER A 6 4.898 21.027 -3.894 1.00 0.00 N ATOM 49 CA SER A 6 3.628 20.322 -3.774 1.00 0.00 C ATOM 50 C SER A 6 3.525 19.615 -2.426 1.00 0.00 C ATOM 51 O SER A 6 3.040 18.487 -2.339 1.00 0.00 O ATOM 52 CB SER A 6 3.474 19.307 -4.908 1.00 0.00 C ATOM 53 OG SER A 6 2.857 19.896 -6.039 1.00 0.00 O ATOM 0 H SER A 6 4.823 21.966 -4.284 1.00 0.00 H new ATOM 0 HA SER A 6 2.825 21.056 -3.842 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.453 18.916 -5.186 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.879 18.461 -4.565 1.00 0.00 H new ATOM 0 HG SER A 6 2.772 19.227 -6.750 1.00 0.00 H new ATOM 59 N GLY A 7 3.986 20.287 -1.375 1.00 0.00 N ATOM 60 CA GLY A 7 3.937 19.708 -0.045 1.00 0.00 C ATOM 61 C GLY A 7 5.318 19.465 0.533 1.00 0.00 C ATOM 62 O GLY A 7 6.197 20.323 0.443 1.00 0.00 O ATOM 0 H GLY A 7 4.392 21.221 -1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.381 20.372 0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.391 18.765 -0.082 1.00 0.00 H new ATOM 66 N THR A 8 5.510 18.293 1.130 1.00 0.00 N ATOM 67 CA THR A 8 6.792 17.941 1.727 1.00 0.00 C ATOM 68 C THR A 8 7.325 16.634 1.153 1.00 0.00 C ATOM 69 O THR A 8 6.975 15.551 1.619 1.00 0.00 O ATOM 70 CB THR A 8 6.681 17.809 3.258 1.00 0.00 C ATOM 71 OG1 THR A 8 5.724 16.798 3.594 1.00 0.00 O ATOM 72 CG2 THR A 8 6.272 19.132 3.887 1.00 0.00 C ATOM 0 H THR A 8 4.794 17.571 1.213 1.00 0.00 H new ATOM 0 HA THR A 8 7.484 18.748 1.488 1.00 0.00 H new ATOM 0 HB THR A 8 7.659 17.527 3.649 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.847 16.023 3.007 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.200 19.014 4.968 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.018 19.892 3.654 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.304 19.440 3.491 1.00 0.00 H new ATOM 80 N GLY A 9 8.177 16.742 0.137 1.00 0.00 N ATOM 81 CA GLY A 9 8.746 15.560 -0.483 1.00 0.00 C ATOM 82 C GLY A 9 7.717 14.760 -1.257 1.00 0.00 C ATOM 83 O GLY A 9 6.557 14.677 -0.856 1.00 0.00 O ATOM 0 H GLY A 9 8.483 17.627 -0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.551 15.858 -1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.190 14.928 0.286 1.00 0.00 H new ATOM 87 N GLU A 10 8.143 14.170 -2.370 1.00 0.00 N ATOM 88 CA GLU A 10 7.248 13.375 -3.202 1.00 0.00 C ATOM 89 C GLU A 10 6.863 12.076 -2.500 1.00 0.00 C ATOM 90 O GLU A 10 7.699 11.196 -2.294 1.00 0.00 O ATOM 91 CB GLU A 10 7.909 13.064 -4.547 1.00 0.00 C ATOM 92 CG GLU A 10 8.561 14.272 -5.198 1.00 0.00 C ATOM 93 CD GLU A 10 9.380 13.905 -6.420 1.00 0.00 C ATOM 94 OE1 GLU A 10 10.072 12.865 -6.380 1.00 0.00 O ATOM 95 OE2 GLU A 10 9.330 14.656 -7.417 1.00 0.00 O ATOM 0 H GLU A 10 9.101 14.228 -2.716 1.00 0.00 H new ATOM 0 HA GLU A 10 6.342 13.956 -3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.662 12.289 -4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.159 12.657 -5.225 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.789 14.987 -5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.203 14.770 -4.471 1.00 0.00 H new ATOM 102 N LYS A 11 5.591 11.963 -2.134 1.00 0.00 N ATOM 103 CA LYS A 11 5.092 10.773 -1.456 1.00 0.00 C ATOM 104 C LYS A 11 3.870 10.209 -2.174 1.00 0.00 C ATOM 105 O LYS A 11 2.874 9.835 -1.555 1.00 0.00 O ATOM 106 CB LYS A 11 4.738 11.099 -0.003 1.00 0.00 C ATOM 107 CG LYS A 11 4.211 12.511 0.192 1.00 0.00 C ATOM 108 CD LYS A 11 2.714 12.587 -0.059 1.00 0.00 C ATOM 109 CE LYS A 11 2.306 13.955 -0.584 1.00 0.00 C ATOM 110 NZ LYS A 11 0.923 14.319 -0.168 1.00 0.00 N ATOM 0 H LYS A 11 4.886 12.682 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 11 5.880 10.020 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.989 10.389 0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.623 10.962 0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.428 12.844 1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.729 13.190 -0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.425 11.819 -0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.178 12.376 0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.005 14.707 -0.219 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.371 13.961 -1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.683 15.258 -0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.253 13.615 -0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.867 14.339 0.870 1.00 0.00 H new ATOM 124 N PRO A 12 3.947 10.143 -3.511 1.00 0.00 N ATOM 125 CA PRO A 12 2.857 9.623 -4.342 1.00 0.00 C ATOM 126 C PRO A 12 2.672 8.118 -4.180 1.00 0.00 C ATOM 127 O PRO A 12 1.649 7.562 -4.582 1.00 0.00 O ATOM 128 CB PRO A 12 3.307 9.957 -5.767 1.00 0.00 C ATOM 129 CG PRO A 12 4.792 10.036 -5.686 1.00 0.00 C ATOM 130 CD PRO A 12 5.104 10.570 -4.315 1.00 0.00 C ATOM 0 HA PRO A 12 1.895 10.058 -4.072 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.989 9.189 -6.473 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.878 10.900 -6.107 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.244 9.055 -5.835 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.191 10.691 -6.460 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.036 10.160 -3.927 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.211 11.655 -4.321 1.00 0.00 H new ATOM 138 N TYR A 13 3.666 7.464 -3.590 1.00 0.00 N ATOM 139 CA TYR A 13 3.613 6.023 -3.377 1.00 0.00 C ATOM 140 C TYR A 13 2.838 5.688 -2.107 1.00 0.00 C ATOM 141 O TYR A 13 3.176 4.747 -1.388 1.00 0.00 O ATOM 142 CB TYR A 13 5.027 5.447 -3.292 1.00 0.00 C ATOM 143 CG TYR A 13 5.821 5.597 -4.570 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.300 6.838 -4.972 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.092 4.498 -5.376 1.00 0.00 C ATOM 146 CE1 TYR A 13 7.024 6.979 -6.140 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.817 4.630 -6.544 1.00 0.00 C ATOM 148 CZ TYR A 13 7.280 5.873 -6.922 1.00 0.00 C ATOM 149 OH TYR A 13 8.003 6.010 -8.085 1.00 0.00 O ATOM 0 H TYR A 13 4.519 7.909 -3.251 1.00 0.00 H new ATOM 0 HA TYR A 13 3.096 5.575 -4.225 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.563 5.941 -2.481 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.964 4.390 -3.035 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.103 7.707 -4.361 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.729 3.524 -5.084 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.388 7.951 -6.439 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.020 3.765 -7.158 1.00 0.00 H new ATOM 0 HH TYR A 13 8.096 5.136 -8.518 1.00 0.00 H new ATOM 159 N LYS A 14 1.794 6.465 -1.836 1.00 0.00 N ATOM 160 CA LYS A 14 0.967 6.252 -0.655 1.00 0.00 C ATOM 161 C LYS A 14 -0.028 5.119 -0.884 1.00 0.00 C ATOM 162 O LYS A 14 -0.438 4.858 -2.015 1.00 0.00 O ATOM 163 CB LYS A 14 0.219 7.537 -0.292 1.00 0.00 C ATOM 164 CG LYS A 14 -0.884 7.895 -1.272 1.00 0.00 C ATOM 165 CD LYS A 14 -2.232 7.366 -0.813 1.00 0.00 C ATOM 166 CE LYS A 14 -2.982 8.397 0.017 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.389 9.576 -0.798 1.00 0.00 N ATOM 0 H LYS A 14 1.501 7.249 -2.420 1.00 0.00 H new ATOM 0 HA LYS A 14 1.622 5.975 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.212 7.428 0.703 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.931 8.361 -0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.936 8.978 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.647 7.485 -2.254 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.831 7.091 -1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.087 6.460 -0.225 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.867 7.936 0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.352 8.727 0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.185 10.060 -0.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.587 10.232 -0.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.680 9.260 -1.745 1.00 0.00 H new ATOM 181 N CYS A 15 -0.415 4.449 0.197 1.00 0.00 N ATOM 182 CA CYS A 15 -1.363 3.345 0.114 1.00 0.00 C ATOM 183 C CYS A 15 -2.740 3.842 -0.315 1.00 0.00 C ATOM 184 O CYS A 15 -3.332 4.702 0.336 1.00 0.00 O ATOM 185 CB CYS A 15 -1.464 2.630 1.463 1.00 0.00 C ATOM 186 SG CYS A 15 -2.062 0.913 1.351 1.00 0.00 S ATOM 0 H CYS A 15 -0.086 4.652 1.141 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.000 2.642 -0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.483 2.631 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.133 3.195 2.112 1.00 0.00 H new ATOM 191 N ASN A 16 -3.245 3.293 -1.415 1.00 0.00 N ATOM 192 CA ASN A 16 -4.553 3.680 -1.932 1.00 0.00 C ATOM 193 C ASN A 16 -5.671 3.086 -1.082 1.00 0.00 C ATOM 194 O ASN A 16 -6.833 3.470 -1.212 1.00 0.00 O ATOM 195 CB ASN A 16 -4.705 3.226 -3.385 1.00 0.00 C ATOM 196 CG ASN A 16 -5.735 4.043 -4.141 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.766 4.427 -3.589 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.460 4.311 -5.412 1.00 0.00 N ATOM 0 H ASN A 16 -2.768 2.579 -1.966 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.626 4.767 -1.889 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.742 3.304 -3.890 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.992 2.175 -3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.116 4.856 -5.972 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.593 3.972 -5.829 1.00 0.00 H new ATOM 205 N GLU A 17 -5.311 2.148 -0.211 1.00 0.00 N ATOM 206 CA GLU A 17 -6.285 1.501 0.660 1.00 0.00 C ATOM 207 C GLU A 17 -6.544 2.343 1.906 1.00 0.00 C ATOM 208 O GLU A 17 -7.658 2.820 2.126 1.00 0.00 O ATOM 209 CB GLU A 17 -5.795 0.109 1.065 1.00 0.00 C ATOM 210 CG GLU A 17 -5.853 -0.908 -0.062 1.00 0.00 C ATOM 211 CD GLU A 17 -6.076 -2.322 0.439 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.726 -2.481 1.493 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.601 -3.268 -0.223 1.00 0.00 O ATOM 0 H GLU A 17 -4.353 1.820 -0.090 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.220 1.403 0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.768 0.184 1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.398 -0.251 1.899 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.656 -0.639 -0.748 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.923 -0.870 -0.629 1.00 0.00 H new ATOM 220 N CYS A 18 -5.508 2.522 2.719 1.00 0.00 N ATOM 221 CA CYS A 18 -5.622 3.305 3.943 1.00 0.00 C ATOM 222 C CYS A 18 -5.262 4.766 3.690 1.00 0.00 C ATOM 223 O CYS A 18 -5.995 5.673 4.080 1.00 0.00 O ATOM 224 CB CYS A 18 -4.714 2.725 5.030 1.00 0.00 C ATOM 225 SG CYS A 18 -2.961 2.605 4.549 1.00 0.00 S ATOM 0 H CYS A 18 -4.579 2.135 2.552 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.657 3.258 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.793 3.345 5.923 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.075 1.732 5.298 1.00 0.00 H new ATOM 230 N GLY A 19 -4.126 4.984 3.034 1.00 0.00 N ATOM 231 CA GLY A 19 -3.688 6.336 2.740 1.00 0.00 C ATOM 232 C GLY A 19 -2.412 6.704 3.470 1.00 0.00 C ATOM 233 O GLY A 19 -2.251 7.837 3.924 1.00 0.00 O ATOM 0 H GLY A 19 -3.502 4.249 2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.531 6.438 1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.476 7.038 3.015 1.00 0.00 H new ATOM 237 N LYS A 20 -1.500 5.744 3.585 1.00 0.00 N ATOM 238 CA LYS A 20 -0.231 5.971 4.266 1.00 0.00 C ATOM 239 C LYS A 20 0.834 6.450 3.285 1.00 0.00 C ATOM 240 O LYS A 20 1.163 5.756 2.323 1.00 0.00 O ATOM 241 CB LYS A 20 0.237 4.689 4.957 1.00 0.00 C ATOM 242 CG LYS A 20 1.134 4.937 6.157 1.00 0.00 C ATOM 243 CD LYS A 20 2.416 5.649 5.757 1.00 0.00 C ATOM 244 CE LYS A 20 3.546 5.351 6.731 1.00 0.00 C ATOM 245 NZ LYS A 20 4.826 5.982 6.305 1.00 0.00 N ATOM 0 H LYS A 20 -1.617 4.801 3.215 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.384 6.746 5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.636 4.120 5.278 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.772 4.072 4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.599 5.535 6.895 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.377 3.987 6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.708 5.339 4.754 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.240 6.724 5.720 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.275 5.713 7.723 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.682 4.272 6.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.412 6.178 7.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.336 5.337 5.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.625 6.873 5.807 1.00 0.00 H new ATOM 259 N ALA A 21 1.372 7.640 3.536 1.00 0.00 N ATOM 260 CA ALA A 21 2.402 8.209 2.677 1.00 0.00 C ATOM 261 C ALA A 21 3.790 7.740 3.100 1.00 0.00 C ATOM 262 O ALA A 21 4.183 7.895 4.256 1.00 0.00 O ATOM 263 CB ALA A 21 2.327 9.728 2.698 1.00 0.00 C ATOM 0 H ALA A 21 1.111 8.228 4.328 1.00 0.00 H new ATOM 0 HA ALA A 21 2.224 7.862 1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.102 10.140 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.349 10.049 2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.476 10.086 3.717 1.00 0.00 H new ATOM 269 N PHE A 22 4.529 7.166 2.156 1.00 0.00 N ATOM 270 CA PHE A 22 5.873 6.673 2.432 1.00 0.00 C ATOM 271 C PHE A 22 6.907 7.407 1.583 1.00 0.00 C ATOM 272 O PHE A 22 6.575 8.340 0.851 1.00 0.00 O ATOM 273 CB PHE A 22 5.953 5.168 2.163 1.00 0.00 C ATOM 274 CG PHE A 22 4.859 4.382 2.828 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.633 4.212 2.205 1.00 0.00 C ATOM 276 CD2 PHE A 22 5.056 3.814 4.076 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.624 3.489 2.813 1.00 0.00 C ATOM 278 CE2 PHE A 22 4.051 3.090 4.690 1.00 0.00 C ATOM 279 CZ PHE A 22 2.834 2.928 4.058 1.00 0.00 C ATOM 0 H PHE A 22 4.220 7.031 1.193 1.00 0.00 H new ATOM 0 HA PHE A 22 6.092 6.860 3.483 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.911 4.996 1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.918 4.796 2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.464 4.650 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.006 3.938 4.575 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.674 3.363 2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.218 2.652 5.663 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.047 2.363 4.536 1.00 0.00 H new ATOM 289 N SER A 23 8.161 6.980 1.687 1.00 0.00 N ATOM 290 CA SER A 23 9.245 7.599 0.933 1.00 0.00 C ATOM 291 C SER A 23 9.934 6.577 0.034 1.00 0.00 C ATOM 292 O SER A 23 10.493 6.927 -1.005 1.00 0.00 O ATOM 293 CB SER A 23 10.264 8.226 1.886 1.00 0.00 C ATOM 294 OG SER A 23 9.631 9.092 2.812 1.00 0.00 O ATOM 0 H SER A 23 8.452 6.208 2.286 1.00 0.00 H new ATOM 0 HA SER A 23 8.818 8.380 0.304 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.796 7.440 2.423 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.008 8.781 1.314 1.00 0.00 H new ATOM 0 HG SER A 23 10.304 9.479 3.411 1.00 0.00 H new ATOM 300 N GLN A 24 9.888 5.313 0.442 1.00 0.00 N ATOM 301 CA GLN A 24 10.509 4.240 -0.326 1.00 0.00 C ATOM 302 C GLN A 24 9.472 3.205 -0.751 1.00 0.00 C ATOM 303 O GLN A 24 8.795 2.608 0.087 1.00 0.00 O ATOM 304 CB GLN A 24 11.611 3.568 0.495 1.00 0.00 C ATOM 305 CG GLN A 24 12.987 4.179 0.282 1.00 0.00 C ATOM 306 CD GLN A 24 13.868 4.074 1.510 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.969 5.016 2.298 1.00 0.00 O ATOM 308 NE2 GLN A 24 14.513 2.926 1.681 1.00 0.00 N ATOM 0 H GLN A 24 9.428 5.007 1.299 1.00 0.00 H new ATOM 0 HA GLN A 24 10.949 4.676 -1.223 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.354 3.631 1.552 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.649 2.509 0.239 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.476 3.681 -0.555 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.876 5.228 0.008 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.400 2.172 1.003 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.121 2.798 2.490 1.00 0.00 H new ATOM 317 N THR A 25 9.352 2.997 -2.059 1.00 0.00 N ATOM 318 CA THR A 25 8.397 2.035 -2.595 1.00 0.00 C ATOM 319 C THR A 25 8.443 0.724 -1.819 1.00 0.00 C ATOM 320 O THR A 25 7.432 0.033 -1.690 1.00 0.00 O ATOM 321 CB THR A 25 8.666 1.748 -4.084 1.00 0.00 C ATOM 322 OG1 THR A 25 8.813 2.978 -4.802 1.00 0.00 O ATOM 323 CG2 THR A 25 7.534 0.933 -4.691 1.00 0.00 C ATOM 0 H THR A 25 9.904 3.482 -2.766 1.00 0.00 H new ATOM 0 HA THR A 25 7.407 2.480 -2.491 1.00 0.00 H new ATOM 0 HB THR A 25 9.588 1.172 -4.159 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.930 3.311 -5.065 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.746 0.743 -5.743 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.444 -0.016 -4.162 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.599 1.487 -4.604 1.00 0.00 H new ATOM 331 N SER A 26 9.621 0.387 -1.304 1.00 0.00 N ATOM 332 CA SER A 26 9.798 -0.844 -0.543 1.00 0.00 C ATOM 333 C SER A 26 9.014 -0.792 0.765 1.00 0.00 C ATOM 334 O SER A 26 8.316 -1.741 1.122 1.00 0.00 O ATOM 335 CB SER A 26 11.282 -1.080 -0.253 1.00 0.00 C ATOM 336 OG SER A 26 11.780 -0.124 0.667 1.00 0.00 O ATOM 0 H SER A 26 10.467 0.949 -1.400 1.00 0.00 H new ATOM 0 HA SER A 26 9.416 -1.671 -1.142 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.422 -2.083 0.149 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.850 -1.026 -1.182 1.00 0.00 H new ATOM 0 HG SER A 26 12.729 -0.297 0.837 1.00 0.00 H new ATOM 342 N LYS A 27 9.136 0.324 1.476 1.00 0.00 N ATOM 343 CA LYS A 27 8.439 0.503 2.744 1.00 0.00 C ATOM 344 C LYS A 27 6.931 0.367 2.560 1.00 0.00 C ATOM 345 O LYS A 27 6.250 -0.258 3.374 1.00 0.00 O ATOM 346 CB LYS A 27 8.769 1.872 3.342 1.00 0.00 C ATOM 347 CG LYS A 27 9.958 1.852 4.287 1.00 0.00 C ATOM 348 CD LYS A 27 11.273 1.798 3.528 1.00 0.00 C ATOM 349 CE LYS A 27 12.344 1.063 4.319 1.00 0.00 C ATOM 350 NZ LYS A 27 12.848 1.878 5.459 1.00 0.00 N ATOM 0 H LYS A 27 9.711 1.118 1.195 1.00 0.00 H new ATOM 0 HA LYS A 27 8.775 -0.276 3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.971 2.574 2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.896 2.245 3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.937 2.741 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.883 0.989 4.949 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.121 1.301 2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.611 2.811 3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.938 0.124 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.174 0.810 3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.576 1.343 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.259 2.763 5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.061 2.099 6.103 1.00 0.00 H new ATOM 364 N LEU A 28 6.415 0.955 1.486 1.00 0.00 N ATOM 365 CA LEU A 28 4.987 0.898 1.194 1.00 0.00 C ATOM 366 C LEU A 28 4.503 -0.546 1.120 1.00 0.00 C ATOM 367 O LEU A 28 3.589 -0.943 1.842 1.00 0.00 O ATOM 368 CB LEU A 28 4.686 1.617 -0.122 1.00 0.00 C ATOM 369 CG LEU A 28 3.386 1.220 -0.822 1.00 0.00 C ATOM 370 CD1 LEU A 28 2.190 1.842 -0.119 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.421 1.634 -2.286 1.00 0.00 C ATOM 0 H LEU A 28 6.964 1.477 0.803 1.00 0.00 H new ATOM 0 HA LEU A 28 4.456 1.398 2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.658 2.689 0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.514 1.438 -0.808 1.00 0.00 H new ATOM 0 HG LEU A 28 3.286 0.136 -0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.274 1.548 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.155 1.496 0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.283 2.928 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.488 1.344 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.545 2.715 -2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.256 1.141 -2.784 1.00 0.00 H new ATOM 383 N ALA A 29 5.125 -1.329 0.243 1.00 0.00 N ATOM 384 CA ALA A 29 4.761 -2.730 0.078 1.00 0.00 C ATOM 385 C ALA A 29 4.763 -3.460 1.417 1.00 0.00 C ATOM 386 O ALA A 29 3.732 -3.969 1.859 1.00 0.00 O ATOM 387 CB ALA A 29 5.710 -3.411 -0.897 1.00 0.00 C ATOM 0 H ALA A 29 5.883 -1.016 -0.363 1.00 0.00 H new ATOM 0 HA ALA A 29 3.750 -2.771 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.426 -4.457 -1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.656 -2.913 -1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.729 -3.351 -0.515 1.00 0.00 H new ATOM 393 N ARG A 30 5.926 -3.507 2.058 1.00 0.00 N ATOM 394 CA ARG A 30 6.061 -4.176 3.346 1.00 0.00 C ATOM 395 C ARG A 30 4.830 -3.939 4.215 1.00 0.00 C ATOM 396 O ARG A 30 4.470 -4.776 5.043 1.00 0.00 O ATOM 397 CB ARG A 30 7.314 -3.682 4.072 1.00 0.00 C ATOM 398 CG ARG A 30 7.951 -4.730 4.970 1.00 0.00 C ATOM 399 CD ARG A 30 7.390 -4.670 6.382 1.00 0.00 C ATOM 400 NE ARG A 30 6.234 -5.547 6.550 1.00 0.00 N ATOM 401 CZ ARG A 30 5.802 -5.975 7.730 1.00 0.00 C ATOM 402 NH1 ARG A 30 6.425 -5.608 8.842 1.00 0.00 N ATOM 403 NH2 ARG A 30 4.743 -6.772 7.801 1.00 0.00 N ATOM 0 H ARG A 30 6.788 -3.090 1.707 1.00 0.00 H new ATOM 0 HA ARG A 30 6.153 -5.246 3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.046 -3.355 3.334 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.056 -2.810 4.673 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.780 -5.722 4.551 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.030 -4.578 4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.166 -4.954 7.093 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.104 -3.644 6.615 1.00 0.00 H new ATOM 0 HE ARG A 30 5.731 -5.847 5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.239 -4.995 8.792 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.090 -5.939 9.747 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.260 -7.056 6.948 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.412 -7.100 8.708 1.00 0.00 H new ATOM 417 N HIS A 31 4.187 -2.792 4.020 1.00 0.00 N ATOM 418 CA HIS A 31 2.995 -2.444 4.786 1.00 0.00 C ATOM 419 C HIS A 31 1.742 -3.019 4.132 1.00 0.00 C ATOM 420 O HIS A 31 0.954 -3.708 4.779 1.00 0.00 O ATOM 421 CB HIS A 31 2.868 -0.925 4.910 1.00 0.00 C ATOM 422 CG HIS A 31 1.453 -0.449 5.020 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.854 -0.141 6.224 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.516 -0.228 4.068 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.390 0.248 6.007 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.620 0.205 4.707 1.00 0.00 N ATOM 0 H HIS A 31 4.471 -2.088 3.339 1.00 0.00 H new ATOM 0 HA HIS A 31 3.095 -2.875 5.782 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.424 -0.593 5.787 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.333 -0.458 4.042 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.301 -0.204 7.139 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.639 -0.366 3.004 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.099 0.550 6.764 1.00 0.00 H new ATOM 434 N GLN A 32 1.566 -2.730 2.846 1.00 0.00 N ATOM 435 CA GLN A 32 0.408 -3.218 2.106 1.00 0.00 C ATOM 436 C GLN A 32 0.158 -4.694 2.398 1.00 0.00 C ATOM 437 O GLN A 32 -0.943 -5.202 2.181 1.00 0.00 O ATOM 438 CB GLN A 32 0.612 -3.010 0.605 1.00 0.00 C ATOM 439 CG GLN A 32 0.732 -1.549 0.204 1.00 0.00 C ATOM 440 CD GLN A 32 0.870 -1.364 -1.295 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.233 -0.492 -1.886 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.705 -2.187 -1.918 1.00 0.00 N ATOM 0 H GLN A 32 2.210 -2.161 2.296 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.464 -2.650 2.429 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.512 -3.539 0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.224 -3.458 0.068 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.147 -1.007 0.554 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.597 -1.110 0.702 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.213 -2.895 -1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.839 -2.111 -2.926 1.00 0.00 H new ATOM 451 N ARG A 33 1.185 -5.377 2.891 1.00 0.00 N ATOM 452 CA ARG A 33 1.077 -6.795 3.211 1.00 0.00 C ATOM 453 C ARG A 33 0.002 -7.034 4.267 1.00 0.00 C ATOM 454 O ARG A 33 -0.372 -8.175 4.539 1.00 0.00 O ATOM 455 CB ARG A 33 2.421 -7.333 3.706 1.00 0.00 C ATOM 456 CG ARG A 33 3.614 -6.796 2.932 1.00 0.00 C ATOM 457 CD ARG A 33 3.426 -6.964 1.433 1.00 0.00 C ATOM 458 NE ARG A 33 3.847 -8.285 0.973 1.00 0.00 N ATOM 459 CZ ARG A 33 4.139 -8.564 -0.292 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.057 -7.620 -1.219 1.00 0.00 N ATOM 461 NH2 ARG A 33 4.515 -9.790 -0.633 1.00 0.00 N ATOM 0 H ARG A 33 2.102 -4.971 3.078 1.00 0.00 H new ATOM 0 HA ARG A 33 0.794 -7.325 2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.538 -7.080 4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.415 -8.421 3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.756 -5.741 3.166 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.518 -7.317 3.247 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.377 -6.809 1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.997 -6.198 0.908 1.00 0.00 H new ATOM 0 HE ARG A 33 3.921 -9.034 1.661 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.769 -6.676 -0.961 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.282 -7.838 -2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.580 -10.520 0.077 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.739 -10.003 -1.605 1.00 0.00 H new ATOM 475 N ILE A 34 -0.490 -5.950 4.858 1.00 0.00 N ATOM 476 CA ILE A 34 -1.523 -6.042 5.883 1.00 0.00 C ATOM 477 C ILE A 34 -2.915 -5.909 5.275 1.00 0.00 C ATOM 478 O ILE A 34 -3.922 -6.109 5.954 1.00 0.00 O ATOM 479 CB ILE A 34 -1.341 -4.960 6.964 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.126 -3.700 6.592 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.135 -4.636 7.146 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.725 -3.109 5.259 1.00 0.00 C ATOM 0 H ILE A 34 -0.190 -4.999 4.645 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.424 -7.025 6.344 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.729 -5.342 7.908 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.189 -3.938 6.569 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.984 -2.950 7.370 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.247 -3.870 7.913 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.670 -5.536 7.450 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.546 -4.270 6.205 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.322 -2.219 5.061 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.669 -2.839 5.283 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.894 -3.842 4.470 1.00 0.00 H new ATOM 494 N HIS A 35 -2.963 -5.571 3.990 1.00 0.00 N ATOM 495 CA HIS A 35 -4.233 -5.413 3.289 1.00 0.00 C ATOM 496 C HIS A 35 -4.620 -6.702 2.571 1.00 0.00 C ATOM 497 O HIS A 35 -5.787 -6.915 2.240 1.00 0.00 O ATOM 498 CB HIS A 35 -4.146 -4.263 2.286 1.00 0.00 C ATOM 499 CG HIS A 35 -4.203 -2.908 2.921 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.208 -2.523 3.783 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.371 -1.846 2.818 1.00 0.00 C ATOM 502 CE1 HIS A 35 -4.993 -1.282 4.181 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.884 -0.848 3.610 1.00 0.00 N ATOM 0 H HIS A 35 -2.139 -5.401 3.414 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.002 -5.184 4.027 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.217 -4.352 1.723 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.963 -4.354 1.570 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.995 -3.106 4.069 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.471 -1.793 2.224 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.618 -0.718 4.858 1.00 0.00 H new ATOM 511 N THR A 36 -3.633 -7.560 2.331 1.00 0.00 N ATOM 512 CA THR A 36 -3.870 -8.827 1.650 1.00 0.00 C ATOM 513 C THR A 36 -4.358 -9.892 2.625 1.00 0.00 C ATOM 514 O THR A 36 -4.304 -9.707 3.840 1.00 0.00 O ATOM 515 CB THR A 36 -2.597 -9.334 0.948 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.887 -10.523 0.205 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.497 -9.619 1.960 1.00 0.00 C ATOM 0 H THR A 36 -2.662 -7.400 2.598 1.00 0.00 H new ATOM 0 HA THR A 36 -4.640 -8.644 0.901 1.00 0.00 H new ATOM 0 HB THR A 36 -2.251 -8.556 0.268 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.072 -10.838 -0.240 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.608 -9.976 1.440 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.257 -8.705 2.504 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.837 -10.380 2.662 1.00 0.00 H new ATOM 525 N GLY A 37 -4.835 -11.009 2.084 1.00 0.00 N ATOM 526 CA GLY A 37 -5.325 -12.089 2.922 1.00 0.00 C ATOM 527 C GLY A 37 -4.203 -12.909 3.525 1.00 0.00 C ATOM 528 O GLY A 37 -4.275 -14.137 3.564 1.00 0.00 O ATOM 0 H GLY A 37 -4.891 -11.186 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.938 -11.674 3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.969 -12.740 2.331 1.00 0.00 H new ATOM 532 N GLU A 38 -3.162 -12.230 3.997 1.00 0.00 N ATOM 533 CA GLU A 38 -2.019 -12.906 4.599 1.00 0.00 C ATOM 534 C GLU A 38 -1.975 -12.664 6.105 1.00 0.00 C ATOM 535 O GLU A 38 -2.494 -11.663 6.600 1.00 0.00 O ATOM 536 CB GLU A 38 -0.717 -12.424 3.956 1.00 0.00 C ATOM 537 CG GLU A 38 0.532 -12.953 4.640 1.00 0.00 C ATOM 538 CD GLU A 38 1.714 -13.062 3.696 1.00 0.00 C ATOM 539 OE1 GLU A 38 2.036 -12.054 3.032 1.00 0.00 O ATOM 540 OE2 GLU A 38 2.315 -14.154 3.620 1.00 0.00 O ATOM 0 H GLU A 38 -3.087 -11.213 3.974 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.128 -13.976 4.423 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.704 -12.728 2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.696 -11.334 3.972 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.794 -12.295 5.469 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.320 -13.934 5.066 1.00 0.00 H new ATOM 547 N LYS A 39 -1.352 -13.587 6.829 1.00 0.00 N ATOM 548 CA LYS A 39 -1.239 -13.476 8.278 1.00 0.00 C ATOM 549 C LYS A 39 0.170 -13.054 8.683 1.00 0.00 C ATOM 550 O LYS A 39 1.146 -13.302 7.975 1.00 0.00 O ATOM 551 CB LYS A 39 -1.594 -14.809 8.942 1.00 0.00 C ATOM 552 CG LYS A 39 -3.069 -14.948 9.276 1.00 0.00 C ATOM 553 CD LYS A 39 -3.904 -15.178 8.027 1.00 0.00 C ATOM 554 CE LYS A 39 -5.385 -15.281 8.359 1.00 0.00 C ATOM 555 NZ LYS A 39 -5.723 -16.587 8.988 1.00 0.00 N ATOM 0 H LYS A 39 -0.917 -14.421 6.435 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.939 -12.712 8.614 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.301 -15.624 8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.011 -14.916 9.857 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.210 -15.779 9.967 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.414 -14.048 9.785 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.743 -14.360 7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.576 -16.092 7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.663 -14.471 9.033 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.971 -15.154 7.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.741 -16.618 9.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.481 -17.360 8.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.183 -16.697 9.870 1.00 0.00 H new ATOM 569 N PRO A 40 0.281 -12.402 9.850 1.00 0.00 N ATOM 570 CA PRO A 40 1.566 -11.933 10.376 1.00 0.00 C ATOM 571 C PRO A 40 2.464 -13.082 10.821 1.00 0.00 C ATOM 572 O PRO A 40 2.468 -13.462 11.992 1.00 0.00 O ATOM 573 CB PRO A 40 1.166 -11.071 11.576 1.00 0.00 C ATOM 574 CG PRO A 40 -0.157 -11.607 12.002 1.00 0.00 C ATOM 575 CD PRO A 40 -0.841 -12.071 10.746 1.00 0.00 C ATOM 0 HA PRO A 40 2.143 -11.397 9.623 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.900 -11.144 12.378 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.097 -10.018 11.302 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.036 -12.430 12.707 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.745 -10.840 12.506 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.477 -12.937 10.931 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.477 -11.293 10.324 1.00 0.00 H new ATOM 583 N SER A 41 3.224 -13.633 9.879 1.00 0.00 N ATOM 584 CA SER A 41 4.123 -14.742 10.175 1.00 0.00 C ATOM 585 C SER A 41 5.561 -14.252 10.318 1.00 0.00 C ATOM 586 O SER A 41 5.940 -13.230 9.747 1.00 0.00 O ATOM 587 CB SER A 41 4.041 -15.800 9.073 1.00 0.00 C ATOM 588 OG SER A 41 4.689 -15.359 7.892 1.00 0.00 O ATOM 0 H SER A 41 3.235 -13.329 8.905 1.00 0.00 H new ATOM 0 HA SER A 41 3.813 -15.187 11.121 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.500 -16.726 9.419 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.996 -16.024 8.856 1.00 0.00 H new ATOM 0 HG SER A 41 4.624 -16.054 7.204 1.00 0.00 H new ATOM 594 N GLY A 42 6.358 -14.989 11.086 1.00 0.00 N ATOM 595 CA GLY A 42 7.745 -14.615 11.291 1.00 0.00 C ATOM 596 C GLY A 42 7.936 -13.752 12.523 1.00 0.00 C ATOM 597 O GLY A 42 6.983 -13.205 13.078 1.00 0.00 O ATOM 0 H GLY A 42 6.068 -15.839 11.570 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.351 -15.516 11.385 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.107 -14.077 10.415 1.00 0.00 H new ATOM 601 N PRO A 43 9.193 -13.624 12.971 1.00 0.00 N ATOM 602 CA PRO A 43 9.536 -12.824 14.151 1.00 0.00 C ATOM 603 C PRO A 43 9.365 -11.328 13.907 1.00 0.00 C ATOM 604 O PRO A 43 10.319 -10.635 13.553 1.00 0.00 O ATOM 605 CB PRO A 43 11.009 -13.162 14.393 1.00 0.00 C ATOM 606 CG PRO A 43 11.527 -13.576 13.059 1.00 0.00 C ATOM 607 CD PRO A 43 10.378 -14.248 12.359 1.00 0.00 C ATOM 0 HA PRO A 43 8.888 -13.049 14.998 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.554 -12.301 14.780 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.116 -13.962 15.125 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.879 -12.714 12.492 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.372 -14.256 13.163 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.410 -14.080 11.283 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.389 -15.327 12.514 1.00 0.00 H new ATOM 615 N SER A 44 8.145 -10.837 14.098 1.00 0.00 N ATOM 616 CA SER A 44 7.849 -9.424 13.895 1.00 0.00 C ATOM 617 C SER A 44 7.892 -8.665 15.218 1.00 0.00 C ATOM 618 O SER A 44 7.213 -9.029 16.178 1.00 0.00 O ATOM 619 CB SER A 44 6.475 -9.257 13.243 1.00 0.00 C ATOM 620 OG SER A 44 5.441 -9.673 14.118 1.00 0.00 O ATOM 0 H SER A 44 7.345 -11.397 14.393 1.00 0.00 H new ATOM 0 HA SER A 44 8.610 -9.010 13.233 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.324 -8.213 12.967 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.433 -9.839 12.322 1.00 0.00 H new ATOM 0 HG SER A 44 5.772 -9.669 15.041 1.00 0.00 H new ATOM 626 N SER A 45 8.696 -7.607 15.260 1.00 0.00 N ATOM 627 CA SER A 45 8.831 -6.798 16.466 1.00 0.00 C ATOM 628 C SER A 45 8.093 -5.471 16.315 1.00 0.00 C ATOM 629 O SER A 45 7.731 -5.071 15.210 1.00 0.00 O ATOM 630 CB SER A 45 10.309 -6.540 16.769 1.00 0.00 C ATOM 631 OG SER A 45 10.892 -7.645 17.439 1.00 0.00 O ATOM 0 H SER A 45 9.263 -7.290 14.474 1.00 0.00 H new ATOM 0 HA SER A 45 8.387 -7.349 17.295 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.846 -6.349 15.840 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.407 -5.645 17.383 1.00 0.00 H new ATOM 0 HG SER A 45 11.837 -7.457 17.620 1.00 0.00 H new ATOM 637 N GLY A 46 7.873 -4.793 17.438 1.00 0.00 N ATOM 638 CA GLY A 46 7.178 -3.519 17.410 1.00 0.00 C ATOM 639 C GLY A 46 7.860 -2.506 16.512 1.00 0.00 C ATOM 640 O GLY A 46 7.179 -1.654 15.945 1.00 0.00 O ATOM 0 H GLY A 46 8.163 -5.103 18.365 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.155 -3.674 17.066 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.117 -3.120 18.422 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.428 0.447 3.668 1.00 0.00 ZN