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 Single : A 1 GLY N :NH3+ -121:sc= 0.0838 (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 11 ASN : amide:sc= -2.58 K(o=-2.6,f=-9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= 0.227 (180deg=-1.36!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.016 X(o=-0.016,f=-0.31) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0124 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.467 X(o=-0.47,f=-0.38) USER MOD Single : A 34 MET CE :methyl -111:sc= -6.7 (180deg=-11.6!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 161:sc= 0.145 (180deg=0.0568) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0464 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.002 2.286 -0.958 1.00 0.00 N ATOM 2 CA GLY A 1 -17.869 3.146 -0.672 1.00 0.00 C ATOM 3 C GLY A 1 -17.198 2.802 0.643 1.00 0.00 C ATOM 4 O GLY A 1 -17.553 1.817 1.291 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.844 1.791 -1.859 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.110 1.588 -0.194 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.866 2.861 -1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.142 3.064 -1.480 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.202 4.184 -0.646 1.00 0.00 H new ATOM 8 N SER A 2 -16.224 3.615 1.039 1.00 0.00 N ATOM 9 CA SER A 2 -15.498 3.390 2.283 1.00 0.00 C ATOM 10 C SER A 2 -16.237 4.011 3.464 1.00 0.00 C ATOM 11 O SER A 2 -17.035 4.933 3.295 1.00 0.00 O ATOM 12 CB SER A 2 -14.086 3.971 2.187 1.00 0.00 C ATOM 13 OG SER A 2 -14.121 5.386 2.119 1.00 0.00 O ATOM 0 H SER A 2 -15.919 4.436 0.516 1.00 0.00 H new ATOM 0 HA SER A 2 -15.430 2.314 2.445 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.501 3.660 3.053 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.585 3.574 1.304 1.00 0.00 H new ATOM 0 HG SER A 2 -13.207 5.733 2.060 1.00 0.00 H new ATOM 19 N SER A 3 -15.964 3.500 4.660 1.00 0.00 N ATOM 20 CA SER A 3 -16.605 4.001 5.870 1.00 0.00 C ATOM 21 C SER A 3 -15.687 4.969 6.610 1.00 0.00 C ATOM 22 O SER A 3 -14.487 4.729 6.739 1.00 0.00 O ATOM 23 CB SER A 3 -16.987 2.839 6.789 1.00 0.00 C ATOM 24 OG SER A 3 -17.457 3.312 8.040 1.00 0.00 O ATOM 0 H SER A 3 -15.303 2.739 4.817 1.00 0.00 H new ATOM 0 HA SER A 3 -17.509 4.536 5.578 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.758 2.233 6.313 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.123 2.193 6.942 1.00 0.00 H new ATOM 0 HG SER A 3 -17.696 2.551 8.609 1.00 0.00 H new ATOM 30 N GLY A 4 -16.261 6.066 7.095 1.00 0.00 N ATOM 31 CA GLY A 4 -15.481 7.055 7.816 1.00 0.00 C ATOM 32 C GLY A 4 -15.722 8.464 7.313 1.00 0.00 C ATOM 33 O GLY A 4 -16.856 8.836 7.008 1.00 0.00 O ATOM 0 H GLY A 4 -17.252 6.287 7.001 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.727 7.004 8.877 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.422 6.816 7.723 1.00 0.00 H new ATOM 37 N SER A 5 -14.655 9.251 7.227 1.00 0.00 N ATOM 38 CA SER A 5 -14.757 10.630 6.762 1.00 0.00 C ATOM 39 C SER A 5 -13.509 11.035 5.984 1.00 0.00 C ATOM 40 O SER A 5 -12.558 10.261 5.868 1.00 0.00 O ATOM 41 CB SER A 5 -14.963 11.576 7.947 1.00 0.00 C ATOM 42 OG SER A 5 -13.883 11.492 8.860 1.00 0.00 O ATOM 0 H SER A 5 -13.710 8.958 7.473 1.00 0.00 H new ATOM 0 HA SER A 5 -15.617 10.700 6.096 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.060 12.600 7.586 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.894 11.328 8.457 1.00 0.00 H new ATOM 0 HG SER A 5 -14.038 12.107 9.607 1.00 0.00 H new ATOM 48 N SER A 6 -13.519 12.253 5.454 1.00 0.00 N ATOM 49 CA SER A 6 -12.390 12.761 4.683 1.00 0.00 C ATOM 50 C SER A 6 -11.504 13.657 5.544 1.00 0.00 C ATOM 51 O SER A 6 -11.996 14.492 6.302 1.00 0.00 O ATOM 52 CB SER A 6 -12.887 13.538 3.462 1.00 0.00 C ATOM 53 OG SER A 6 -13.673 12.714 2.619 1.00 0.00 O ATOM 0 H SER A 6 -14.296 12.907 5.544 1.00 0.00 H new ATOM 0 HA SER A 6 -11.799 11.909 4.347 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.475 14.396 3.788 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.036 13.928 2.904 1.00 0.00 H new ATOM 0 HG SER A 6 -13.980 13.234 1.847 1.00 0.00 H new ATOM 59 N GLY A 7 -10.193 13.476 5.421 1.00 0.00 N ATOM 60 CA GLY A 7 -9.258 14.273 6.192 1.00 0.00 C ATOM 61 C GLY A 7 -8.074 14.739 5.368 1.00 0.00 C ATOM 62 O GLY A 7 -6.931 14.384 5.655 1.00 0.00 O ATOM 0 H GLY A 7 -9.762 12.791 4.801 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.776 15.141 6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.899 13.688 7.039 1.00 0.00 H new ATOM 66 N ALA A 8 -8.348 15.535 4.339 1.00 0.00 N ATOM 67 CA ALA A 8 -7.296 16.049 3.471 1.00 0.00 C ATOM 68 C ALA A 8 -7.668 17.418 2.910 1.00 0.00 C ATOM 69 O ALA A 8 -8.824 17.834 2.978 1.00 0.00 O ATOM 70 CB ALA A 8 -7.020 15.070 2.339 1.00 0.00 C ATOM 0 H ALA A 8 -9.289 15.837 4.087 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.390 16.163 4.067 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.232 15.467 1.699 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.703 14.114 2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.927 14.927 1.752 1.00 0.00 H new ATOM 76 N GLY A 9 -6.680 18.114 2.356 1.00 0.00 N ATOM 77 CA GLY A 9 -6.924 19.428 1.792 1.00 0.00 C ATOM 78 C GLY A 9 -5.985 19.752 0.647 1.00 0.00 C ATOM 79 O GLY A 9 -6.043 19.123 -0.410 1.00 0.00 O ATOM 0 H GLY A 9 -5.715 17.791 2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.954 19.483 1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.814 20.181 2.572 1.00 0.00 H new ATOM 83 N VAL A 10 -5.117 20.737 0.856 1.00 0.00 N ATOM 84 CA VAL A 10 -4.161 21.144 -0.167 1.00 0.00 C ATOM 85 C VAL A 10 -2.727 20.928 0.304 1.00 0.00 C ATOM 86 O VAL A 10 -2.410 21.134 1.474 1.00 0.00 O ATOM 87 CB VAL A 10 -4.347 22.624 -0.551 1.00 0.00 C ATOM 88 CG1 VAL A 10 -4.155 23.519 0.663 1.00 0.00 C ATOM 89 CG2 VAL A 10 -3.384 23.009 -1.665 1.00 0.00 C ATOM 0 H VAL A 10 -5.056 21.268 1.725 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.350 20.523 -1.043 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.365 22.762 -0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.290 24.561 0.372 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.887 23.258 1.427 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.150 23.381 1.061 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.528 24.058 -1.925 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.359 22.856 -1.328 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.574 22.389 -2.541 1.00 0.00 H new ATOM 99 N ASN A 11 -1.865 20.511 -0.617 1.00 0.00 N ATOM 100 CA ASN A 11 -0.463 20.267 -0.297 1.00 0.00 C ATOM 101 C ASN A 11 0.392 20.266 -1.561 1.00 0.00 C ATOM 102 O ASN A 11 -0.026 19.804 -2.622 1.00 0.00 O ATOM 103 CB ASN A 11 -0.311 18.933 0.437 1.00 0.00 C ATOM 104 CG ASN A 11 -0.758 17.755 -0.407 1.00 0.00 C ATOM 105 OD1 ASN A 11 0.055 17.105 -1.066 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.056 17.474 -0.391 1.00 0.00 N ATOM 0 H ASN A 11 -2.112 20.335 -1.591 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.119 21.072 0.352 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.732 18.796 0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.894 18.959 1.357 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.415 16.693 -0.939 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.693 18.040 0.170 1.00 0.00 H new ATOM 113 N PRO A 12 1.619 20.794 -1.445 1.00 0.00 N ATOM 114 CA PRO A 12 2.560 20.865 -2.568 1.00 0.00 C ATOM 115 C PRO A 12 3.082 19.491 -2.973 1.00 0.00 C ATOM 116 O PRO A 12 3.379 19.249 -4.143 1.00 0.00 O ATOM 117 CB PRO A 12 3.698 21.731 -2.023 1.00 0.00 C ATOM 118 CG PRO A 12 3.638 21.550 -0.545 1.00 0.00 C ATOM 119 CD PRO A 12 2.184 21.363 -0.210 1.00 0.00 C ATOM 0 HA PRO A 12 2.093 21.268 -3.467 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.662 21.415 -2.422 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.567 22.777 -2.299 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.225 20.686 -0.233 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.049 22.417 -0.028 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.050 20.693 0.639 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.707 22.308 0.052 1.00 0.00 H new ATOM 127 N TYR A 13 3.193 18.594 -2.000 1.00 0.00 N ATOM 128 CA TYR A 13 3.682 17.244 -2.255 1.00 0.00 C ATOM 129 C TYR A 13 2.805 16.207 -1.561 1.00 0.00 C ATOM 130 O TYR A 13 2.480 16.339 -0.381 1.00 0.00 O ATOM 131 CB TYR A 13 5.129 17.105 -1.780 1.00 0.00 C ATOM 132 CG TYR A 13 5.970 18.337 -2.031 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.649 18.505 -3.231 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.084 19.332 -1.069 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.419 19.628 -3.465 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.850 20.459 -1.294 1.00 0.00 C ATOM 137 CZ TYR A 13 7.516 20.602 -2.493 1.00 0.00 C ATOM 138 OH TYR A 13 8.281 21.723 -2.722 1.00 0.00 O ATOM 0 H TYR A 13 2.951 18.777 -1.026 1.00 0.00 H new ATOM 0 HA TYR A 13 3.641 17.067 -3.330 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.133 16.884 -0.713 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.588 16.254 -2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.574 17.745 -3.994 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.565 19.223 -0.128 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.942 19.743 -4.403 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.927 21.224 -0.535 1.00 0.00 H new ATOM 0 HH TYR A 13 8.243 22.311 -1.939 1.00 0.00 H new ATOM 148 N LYS A 14 2.425 15.172 -2.303 1.00 0.00 N ATOM 149 CA LYS A 14 1.587 14.108 -1.762 1.00 0.00 C ATOM 150 C LYS A 14 2.173 12.737 -2.085 1.00 0.00 C ATOM 151 O LYS A 14 2.375 12.396 -3.250 1.00 0.00 O ATOM 152 CB LYS A 14 0.167 14.213 -2.323 1.00 0.00 C ATOM 153 CG LYS A 14 -0.855 13.402 -1.546 1.00 0.00 C ATOM 154 CD LYS A 14 -0.693 11.912 -1.799 1.00 0.00 C ATOM 155 CE LYS A 14 -1.816 11.112 -1.158 1.00 0.00 C ATOM 156 NZ LYS A 14 -2.114 9.867 -1.917 1.00 0.00 N ATOM 0 H LYS A 14 2.684 15.047 -3.282 1.00 0.00 H new ATOM 0 HA LYS A 14 1.552 14.223 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.137 15.260 -2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.170 13.880 -3.361 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.748 13.605 -0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.860 13.713 -1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.678 11.724 -2.873 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.266 11.577 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.541 10.856 -0.135 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.714 11.727 -1.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.134 9.671 -1.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.825 9.987 -2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.591 9.072 -1.498 1.00 0.00 H new ATOM 170 N CYS A 15 2.441 11.954 -1.045 1.00 0.00 N ATOM 171 CA CYS A 15 3.002 10.619 -1.218 1.00 0.00 C ATOM 172 C CYS A 15 2.121 9.773 -2.132 1.00 0.00 C ATOM 173 O CYS A 15 0.949 9.536 -1.837 1.00 0.00 O ATOM 174 CB CYS A 15 3.159 9.930 0.139 1.00 0.00 C ATOM 175 SG CYS A 15 3.937 8.285 0.052 1.00 0.00 S ATOM 0 H CYS A 15 2.279 12.221 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 15 3.983 10.721 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.755 10.568 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.176 9.831 0.600 1.00 0.00 H new ATOM 180 N SER A 16 2.693 9.319 -3.242 1.00 0.00 N ATOM 181 CA SER A 16 1.959 8.502 -4.202 1.00 0.00 C ATOM 182 C SER A 16 1.665 7.121 -3.625 1.00 0.00 C ATOM 183 O SER A 16 0.657 6.499 -3.961 1.00 0.00 O ATOM 184 CB SER A 16 2.754 8.366 -5.501 1.00 0.00 C ATOM 185 OG SER A 16 2.448 9.418 -6.400 1.00 0.00 O ATOM 0 H SER A 16 3.663 9.503 -3.499 1.00 0.00 H new ATOM 0 HA SER A 16 1.012 8.997 -4.415 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.821 8.372 -5.280 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.530 7.407 -5.969 1.00 0.00 H new ATOM 0 HG SER A 16 2.971 9.309 -7.222 1.00 0.00 H new ATOM 191 N GLN A 17 2.551 6.648 -2.755 1.00 0.00 N ATOM 192 CA GLN A 17 2.387 5.340 -2.133 1.00 0.00 C ATOM 193 C GLN A 17 1.089 5.275 -1.336 1.00 0.00 C ATOM 194 O GLN A 17 0.186 4.503 -1.661 1.00 0.00 O ATOM 195 CB GLN A 17 3.576 5.034 -1.219 1.00 0.00 C ATOM 196 CG GLN A 17 4.925 5.201 -1.899 1.00 0.00 C ATOM 197 CD GLN A 17 5.103 4.267 -3.080 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.586 4.519 -4.169 1.00 0.00 O ATOM 199 NE2 GLN A 17 5.836 3.180 -2.870 1.00 0.00 N ATOM 0 H GLN A 17 3.390 7.151 -2.465 1.00 0.00 H new ATOM 0 HA GLN A 17 2.344 4.592 -2.925 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.533 5.690 -0.349 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.488 4.011 -0.852 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.032 6.232 -2.237 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.718 5.019 -1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.246 3.011 -1.951 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.989 2.514 -3.627 1.00 0.00 H new ATOM 208 N CYS A 18 1.001 6.091 -0.290 1.00 0.00 N ATOM 209 CA CYS A 18 -0.187 6.126 0.554 1.00 0.00 C ATOM 210 C CYS A 18 -0.873 7.487 0.472 1.00 0.00 C ATOM 211 O CYS A 18 -0.472 8.348 -0.311 1.00 0.00 O ATOM 212 CB CYS A 18 0.184 5.817 2.006 1.00 0.00 C ATOM 213 SG CYS A 18 1.644 6.724 2.609 1.00 0.00 S ATOM 0 H CYS A 18 1.738 6.736 -0.007 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.881 5.366 0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.667 6.053 2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.369 4.747 2.103 1.00 0.00 H new ATOM 218 N GLU A 19 -1.908 7.673 1.285 1.00 0.00 N ATOM 219 CA GLU A 19 -2.649 8.929 1.303 1.00 0.00 C ATOM 220 C GLU A 19 -1.947 9.962 2.180 1.00 0.00 C ATOM 221 O GLU A 19 -2.594 10.757 2.862 1.00 0.00 O ATOM 222 CB GLU A 19 -4.074 8.698 1.809 1.00 0.00 C ATOM 223 CG GLU A 19 -4.148 8.360 3.289 1.00 0.00 C ATOM 224 CD GLU A 19 -5.520 7.871 3.708 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.017 6.903 3.094 1.00 0.00 O ATOM 226 OE2 GLU A 19 -6.098 8.454 4.648 1.00 0.00 O ATOM 0 H GLU A 19 -2.252 6.970 1.939 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.691 9.312 0.283 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.667 9.593 1.619 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.527 7.888 1.237 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.407 7.594 3.520 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.887 9.243 3.873 1.00 0.00 H new ATOM 233 N LYS A 20 -0.619 9.943 2.158 1.00 0.00 N ATOM 234 CA LYS A 20 0.173 10.878 2.950 1.00 0.00 C ATOM 235 C LYS A 20 0.489 12.137 2.149 1.00 0.00 C ATOM 236 O LYS A 20 0.332 12.164 0.929 1.00 0.00 O ATOM 237 CB LYS A 20 1.473 10.214 3.410 1.00 0.00 C ATOM 238 CG LYS A 20 1.337 9.451 4.716 1.00 0.00 C ATOM 239 CD LYS A 20 1.636 10.337 5.914 1.00 0.00 C ATOM 240 CE LYS A 20 0.532 11.359 6.140 1.00 0.00 C ATOM 241 NZ LYS A 20 0.572 11.922 7.518 1.00 0.00 N ATOM 0 H LYS A 20 -0.068 9.291 1.600 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.412 11.162 3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.816 9.530 2.634 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.241 10.979 3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.327 9.051 4.801 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.017 8.599 4.713 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.750 9.720 6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.584 10.852 5.760 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.630 12.167 5.415 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.437 10.891 5.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.196 12.614 7.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.453 11.155 8.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.487 12.391 7.675 1.00 0.00 H new ATOM 255 N SER A 21 0.936 13.178 2.844 1.00 0.00 N ATOM 256 CA SER A 21 1.272 14.441 2.198 1.00 0.00 C ATOM 257 C SER A 21 2.172 15.287 3.094 1.00 0.00 C ATOM 258 O SER A 21 2.175 15.132 4.315 1.00 0.00 O ATOM 259 CB SER A 21 -0.001 15.218 1.857 1.00 0.00 C ATOM 260 OG SER A 21 -0.461 15.960 2.973 1.00 0.00 O ATOM 0 H SER A 21 1.074 13.172 3.855 1.00 0.00 H new ATOM 0 HA SER A 21 1.811 14.218 1.277 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.194 15.893 1.023 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.777 14.525 1.532 1.00 0.00 H new ATOM 0 HG SER A 21 -1.274 16.449 2.728 1.00 0.00 H new ATOM 266 N PHE A 22 2.936 16.183 2.477 1.00 0.00 N ATOM 267 CA PHE A 22 3.842 17.054 3.217 1.00 0.00 C ATOM 268 C PHE A 22 4.009 18.394 2.507 1.00 0.00 C ATOM 269 O PHE A 22 4.048 18.457 1.278 1.00 0.00 O ATOM 270 CB PHE A 22 5.205 16.380 3.387 1.00 0.00 C ATOM 271 CG PHE A 22 5.114 14.931 3.770 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.562 14.004 2.900 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.580 14.495 5.000 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.477 12.670 3.251 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.498 13.162 5.356 1.00 0.00 C ATOM 276 CZ PHE A 22 4.946 12.248 4.480 1.00 0.00 C ATOM 0 H PHE A 22 2.946 16.325 1.467 1.00 0.00 H new ATOM 0 HA PHE A 22 3.409 17.236 4.201 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.763 16.467 2.455 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.773 16.914 4.149 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.194 14.328 1.937 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.013 15.205 5.689 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.044 11.957 2.565 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.865 12.836 6.318 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.881 11.206 4.755 1.00 0.00 H new ATOM 286 N SER A 23 4.107 19.464 3.289 1.00 0.00 N ATOM 287 CA SER A 23 4.265 20.804 2.737 1.00 0.00 C ATOM 288 C SER A 23 5.656 20.982 2.135 1.00 0.00 C ATOM 289 O SER A 23 5.890 21.896 1.345 1.00 0.00 O ATOM 290 CB SER A 23 4.027 21.857 3.820 1.00 0.00 C ATOM 291 OG SER A 23 4.738 23.050 3.537 1.00 0.00 O ATOM 0 H SER A 23 4.080 19.429 4.308 1.00 0.00 H new ATOM 0 HA SER A 23 3.526 20.934 1.947 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.961 22.074 3.893 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.339 21.465 4.788 1.00 0.00 H new ATOM 0 HG SER A 23 4.568 23.708 4.243 1.00 0.00 H new ATOM 297 N GLY A 24 6.576 20.101 2.515 1.00 0.00 N ATOM 298 CA GLY A 24 7.932 20.177 2.005 1.00 0.00 C ATOM 299 C GLY A 24 8.308 18.967 1.173 1.00 0.00 C ATOM 300 O GLY A 24 8.039 17.830 1.560 1.00 0.00 O ATOM 0 H GLY A 24 6.406 19.336 3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.039 21.077 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.626 20.270 2.840 1.00 0.00 H new ATOM 304 N LYS A 25 8.930 19.211 0.024 1.00 0.00 N ATOM 305 CA LYS A 25 9.343 18.133 -0.866 1.00 0.00 C ATOM 306 C LYS A 25 10.099 17.053 -0.099 1.00 0.00 C ATOM 307 O LYS A 25 9.567 15.972 0.159 1.00 0.00 O ATOM 308 CB LYS A 25 10.222 18.683 -1.992 1.00 0.00 C ATOM 309 CG LYS A 25 10.831 17.603 -2.870 1.00 0.00 C ATOM 310 CD LYS A 25 9.775 16.906 -3.711 1.00 0.00 C ATOM 311 CE LYS A 25 10.335 16.460 -5.053 1.00 0.00 C ATOM 312 NZ LYS A 25 9.564 15.322 -5.626 1.00 0.00 N ATOM 0 H LYS A 25 9.159 20.146 -0.312 1.00 0.00 H new ATOM 0 HA LYS A 25 8.446 17.688 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.626 19.352 -2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.023 19.281 -1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.584 18.045 -3.523 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.342 16.870 -2.245 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.391 16.041 -3.170 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.934 17.580 -3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.318 17.298 -5.750 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.378 16.168 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.977 15.048 -6.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.601 14.514 -4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.574 15.609 -5.766 1.00 0.00 H new ATOM 326 N LEU A 26 11.341 17.352 0.265 1.00 0.00 N ATOM 327 CA LEU A 26 12.170 16.406 1.005 1.00 0.00 C ATOM 328 C LEU A 26 11.316 15.526 1.911 1.00 0.00 C ATOM 329 O LEU A 26 11.259 14.309 1.737 1.00 0.00 O ATOM 330 CB LEU A 26 13.213 17.155 1.837 1.00 0.00 C ATOM 331 CG LEU A 26 14.361 16.310 2.391 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.833 15.251 3.346 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.145 15.666 1.257 1.00 0.00 C ATOM 0 H LEU A 26 11.796 18.241 0.060 1.00 0.00 H new ATOM 0 HA LEU A 26 12.680 15.766 0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.637 17.950 1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.705 17.635 2.673 1.00 0.00 H new ATOM 0 HG LEU A 26 15.034 16.965 2.945 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.665 14.660 3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.318 15.734 4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.138 14.599 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.958 15.069 1.670 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.483 15.025 0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.557 16.443 0.612 1.00 0.00 H new ATOM 345 N ARG A 27 10.651 16.150 2.878 1.00 0.00 N ATOM 346 CA ARG A 27 9.799 15.424 3.811 1.00 0.00 C ATOM 347 C ARG A 27 9.151 14.221 3.133 1.00 0.00 C ATOM 348 O ARG A 27 9.146 13.116 3.677 1.00 0.00 O ATOM 349 CB ARG A 27 8.717 16.349 4.373 1.00 0.00 C ATOM 350 CG ARG A 27 8.284 15.992 5.786 1.00 0.00 C ATOM 351 CD ARG A 27 9.387 16.272 6.794 1.00 0.00 C ATOM 352 NE ARG A 27 9.308 17.629 7.329 1.00 0.00 N ATOM 353 CZ ARG A 27 10.292 18.210 8.006 1.00 0.00 C ATOM 354 NH1 ARG A 27 11.425 17.558 8.228 1.00 0.00 N ATOM 355 NH2 ARG A 27 10.145 19.448 8.461 1.00 0.00 N ATOM 0 H ARG A 27 10.686 17.157 3.035 1.00 0.00 H new ATOM 0 HA ARG A 27 10.423 15.066 4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.087 17.374 4.364 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.847 16.318 3.717 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.394 16.564 6.050 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.010 14.938 5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.321 15.555 7.612 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.357 16.125 6.320 1.00 0.00 H new ATOM 0 HE ARG A 27 8.450 18.159 7.174 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.543 16.607 7.878 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.178 18.007 8.748 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.276 19.954 8.291 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.901 19.893 8.981 1.00 0.00 H new ATOM 369 N LEU A 28 8.606 14.443 1.942 1.00 0.00 N ATOM 370 CA LEU A 28 7.955 13.377 1.188 1.00 0.00 C ATOM 371 C LEU A 28 8.948 12.275 0.834 1.00 0.00 C ATOM 372 O LEU A 28 8.783 11.122 1.235 1.00 0.00 O ATOM 373 CB LEU A 28 7.323 13.939 -0.087 1.00 0.00 C ATOM 374 CG LEU A 28 7.036 12.927 -1.197 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.703 12.235 -0.956 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.047 13.610 -2.557 1.00 0.00 C ATOM 0 H LEU A 28 8.602 15.351 1.478 1.00 0.00 H new ATOM 0 HA LEU A 28 7.173 12.948 1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.387 14.429 0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.983 14.709 -0.487 1.00 0.00 H new ATOM 0 HG LEU A 28 7.821 12.171 -1.186 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.515 11.518 -1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.732 11.712 0.000 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.905 12.978 -0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.841 12.875 -3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.283 14.387 -2.580 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.025 14.058 -2.731 1.00 0.00 H new ATOM 388 N LEU A 29 9.981 12.637 0.081 1.00 0.00 N ATOM 389 CA LEU A 29 11.004 11.680 -0.326 1.00 0.00 C ATOM 390 C LEU A 29 11.426 10.802 0.848 1.00 0.00 C ATOM 391 O LEU A 29 11.261 9.583 0.817 1.00 0.00 O ATOM 392 CB LEU A 29 12.221 12.413 -0.893 1.00 0.00 C ATOM 393 CG LEU A 29 12.038 13.053 -2.269 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.063 12.242 -3.109 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.557 14.490 -2.130 1.00 0.00 C ATOM 0 H LEU A 29 10.132 13.586 -0.260 1.00 0.00 H new ATOM 0 HA LEU A 29 10.580 11.041 -1.100 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.512 13.192 -0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.051 11.708 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 29 13.003 13.062 -2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.945 12.712 -4.085 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.448 11.230 -3.238 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.097 12.201 -2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.432 14.929 -3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.603 14.505 -1.604 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.291 15.067 -1.567 1.00 0.00 H new ATOM 407 N VAL A 30 11.971 11.432 1.885 1.00 0.00 N ATOM 408 CA VAL A 30 12.415 10.709 3.071 1.00 0.00 C ATOM 409 C VAL A 30 11.328 9.768 3.579 1.00 0.00 C ATOM 410 O VAL A 30 11.614 8.656 4.026 1.00 0.00 O ATOM 411 CB VAL A 30 12.810 11.676 4.202 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.721 12.715 4.422 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.094 10.908 5.484 1.00 0.00 C ATOM 0 H VAL A 30 12.115 12.441 1.927 1.00 0.00 H new ATOM 0 HA VAL A 30 13.289 10.127 2.779 1.00 0.00 H new ATOM 0 HB VAL A 30 13.721 12.198 3.909 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.018 13.389 5.225 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.572 13.286 3.505 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.791 12.215 4.693 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.372 11.607 6.273 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.202 10.358 5.784 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.912 10.208 5.315 1.00 0.00 H new ATOM 423 N HIS A 31 10.080 10.219 3.507 1.00 0.00 N ATOM 424 CA HIS A 31 8.949 9.417 3.958 1.00 0.00 C ATOM 425 C HIS A 31 8.679 8.267 2.993 1.00 0.00 C ATOM 426 O HIS A 31 8.203 7.206 3.395 1.00 0.00 O ATOM 427 CB HIS A 31 7.700 10.288 4.094 1.00 0.00 C ATOM 428 CG HIS A 31 6.420 9.512 4.042 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.824 8.969 5.160 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.621 9.191 2.998 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.714 8.346 4.806 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.568 8.466 3.498 1.00 0.00 N ATOM 0 H HIS A 31 9.826 11.136 3.140 1.00 0.00 H new ATOM 0 HA HIS A 31 9.199 8.999 4.933 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.747 10.832 5.037 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.697 11.032 3.297 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.184 9.037 6.112 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.782 9.456 1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.041 7.827 5.472 1.00 0.00 H new ATOM 440 N GLN A 32 8.986 8.486 1.718 1.00 0.00 N ATOM 441 CA GLN A 32 8.775 7.468 0.696 1.00 0.00 C ATOM 442 C GLN A 32 9.782 6.332 0.842 1.00 0.00 C ATOM 443 O GLN A 32 9.584 5.242 0.307 1.00 0.00 O ATOM 444 CB GLN A 32 8.883 8.086 -0.699 1.00 0.00 C ATOM 445 CG GLN A 32 7.857 9.176 -0.963 1.00 0.00 C ATOM 446 CD GLN A 32 7.467 9.269 -2.426 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.621 8.512 -2.903 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.084 10.199 -3.145 1.00 0.00 N ATOM 0 H GLN A 32 9.381 9.359 1.369 1.00 0.00 H new ATOM 0 HA GLN A 32 7.773 7.059 0.828 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.883 8.501 -0.827 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.766 7.300 -1.445 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.966 8.984 -0.365 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.259 10.135 -0.636 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.779 10.804 -2.708 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.863 10.308 -4.135 1.00 0.00 H new ATOM 457 N ARG A 33 10.863 6.597 1.569 1.00 0.00 N ATOM 458 CA ARG A 33 11.902 5.597 1.784 1.00 0.00 C ATOM 459 C ARG A 33 11.440 4.538 2.781 1.00 0.00 C ATOM 460 O ARG A 33 11.812 3.370 2.677 1.00 0.00 O ATOM 461 CB ARG A 33 13.183 6.263 2.288 1.00 0.00 C ATOM 462 CG ARG A 33 13.273 6.343 3.804 1.00 0.00 C ATOM 463 CD ARG A 33 14.091 7.544 4.251 1.00 0.00 C ATOM 464 NE ARG A 33 15.522 7.342 4.036 1.00 0.00 N ATOM 465 CZ ARG A 33 16.314 6.722 4.904 1.00 0.00 C ATOM 466 NH1 ARG A 33 15.818 6.246 6.037 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.606 6.576 4.637 1.00 0.00 N ATOM 0 H ARG A 33 11.042 7.495 2.019 1.00 0.00 H new ATOM 0 HA ARG A 33 12.105 5.109 0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.043 5.710 1.910 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.245 7.270 1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.270 6.407 4.226 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.724 5.430 4.191 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.764 8.429 3.705 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.907 7.735 5.308 1.00 0.00 H new ATOM 0 HE ARG A 33 15.935 7.696 3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.825 6.355 6.245 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.429 5.771 6.701 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.991 6.940 3.765 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.214 6.100 5.304 1.00 0.00 H new ATOM 481 N MET A 34 10.628 4.956 3.746 1.00 0.00 N ATOM 482 CA MET A 34 10.115 4.043 4.761 1.00 0.00 C ATOM 483 C MET A 34 9.416 2.850 4.117 1.00 0.00 C ATOM 484 O MET A 34 9.597 1.709 4.541 1.00 0.00 O ATOM 485 CB MET A 34 9.146 4.774 5.693 1.00 0.00 C ATOM 486 CG MET A 34 9.819 5.813 6.575 1.00 0.00 C ATOM 487 SD MET A 34 11.244 5.155 7.461 1.00 0.00 S ATOM 488 CE MET A 34 12.568 6.125 6.742 1.00 0.00 C ATOM 0 H MET A 34 10.311 5.920 3.847 1.00 0.00 H new ATOM 0 HA MET A 34 10.960 3.676 5.343 1.00 0.00 H new ATOM 0 HB2 MET A 34 8.376 5.261 5.094 1.00 0.00 H new ATOM 0 HB3 MET A 34 8.642 4.043 6.326 1.00 0.00 H new ATOM 0 HG2 MET A 34 10.136 6.655 5.960 1.00 0.00 H new ATOM 0 HG3 MET A 34 9.095 6.197 7.294 1.00 0.00 H new ATOM 0 HE1 MET A 34 13.198 5.482 6.127 1.00 0.00 H new ATOM 0 HE2 MET A 34 12.145 6.917 6.124 1.00 0.00 H new ATOM 0 HE3 MET A 34 13.168 6.567 7.537 1.00 0.00 H new ATOM 498 N HIS A 35 8.617 3.122 3.089 1.00 0.00 N ATOM 499 CA HIS A 35 7.891 2.071 2.386 1.00 0.00 C ATOM 500 C HIS A 35 8.829 0.932 1.994 1.00 0.00 C ATOM 501 O HIS A 35 8.440 -0.236 1.999 1.00 0.00 O ATOM 502 CB HIS A 35 7.210 2.638 1.140 1.00 0.00 C ATOM 503 CG HIS A 35 6.167 3.668 1.445 1.00 0.00 C ATOM 504 ND1 HIS A 35 4.813 3.413 1.375 1.00 0.00 N ATOM 505 CD2 HIS A 35 6.285 4.962 1.825 1.00 0.00 C ATOM 506 CE1 HIS A 35 4.144 4.506 1.696 1.00 0.00 C ATOM 507 NE2 HIS A 35 5.014 5.460 1.975 1.00 0.00 N ATOM 0 H HIS A 35 8.457 4.061 2.725 1.00 0.00 H new ATOM 0 HA HIS A 35 7.130 1.676 3.059 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.967 3.080 0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.751 1.821 0.583 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.394 2.520 1.116 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.207 5.502 1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.069 4.603 1.725 1.00 0.00 H new ATOM 515 N THR A 36 10.066 1.281 1.654 1.00 0.00 N ATOM 516 CA THR A 36 11.058 0.290 1.257 1.00 0.00 C ATOM 517 C THR A 36 10.885 -1.006 2.042 1.00 0.00 C ATOM 518 O THR A 36 10.460 -0.990 3.197 1.00 0.00 O ATOM 519 CB THR A 36 12.491 0.815 1.465 1.00 0.00 C ATOM 520 OG1 THR A 36 13.432 -0.078 0.859 1.00 0.00 O ATOM 521 CG2 THR A 36 12.804 0.961 2.946 1.00 0.00 C ATOM 0 H THR A 36 10.405 2.243 1.646 1.00 0.00 H new ATOM 0 HA THR A 36 10.901 0.093 0.196 1.00 0.00 H new ATOM 0 HB THR A 36 12.567 1.796 0.996 1.00 0.00 H new ATOM 0 HG1 THR A 36 14.341 0.263 0.994 1.00 0.00 H new ATOM 0 HG21 THR A 36 13.821 1.333 3.068 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.104 1.663 3.398 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.711 -0.009 3.435 1.00 0.00 H new ATOM 529 N ARG A 37 11.216 -2.125 1.407 1.00 0.00 N ATOM 530 CA ARG A 37 11.096 -3.430 2.046 1.00 0.00 C ATOM 531 C ARG A 37 12.381 -4.236 1.881 1.00 0.00 C ATOM 532 O ARG A 37 12.343 -5.424 1.560 1.00 0.00 O ATOM 533 CB ARG A 37 9.916 -4.204 1.456 1.00 0.00 C ATOM 534 CG ARG A 37 8.599 -3.448 1.519 1.00 0.00 C ATOM 535 CD ARG A 37 7.417 -4.397 1.632 1.00 0.00 C ATOM 536 NE ARG A 37 7.081 -4.691 3.023 1.00 0.00 N ATOM 537 CZ ARG A 37 6.451 -3.838 3.822 1.00 0.00 C ATOM 538 NH1 ARG A 37 6.088 -2.645 3.371 1.00 0.00 N ATOM 539 NH2 ARG A 37 6.181 -4.178 5.076 1.00 0.00 N ATOM 0 H ARG A 37 11.569 -2.154 0.451 1.00 0.00 H new ATOM 0 HA ARG A 37 10.921 -3.271 3.110 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.136 -4.448 0.417 1.00 0.00 H new ATOM 0 HB3 ARG A 37 9.809 -5.149 1.989 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.607 -2.772 2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.489 -2.832 0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.552 -3.959 1.135 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.647 -5.326 1.111 1.00 0.00 H new ATOM 0 HE ARG A 37 7.345 -5.601 3.401 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.293 -2.380 2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.604 -1.992 3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.457 -5.095 5.427 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.697 -3.522 5.689 1.00 0.00 H new ATOM 553 N GLU A 38 13.517 -3.582 2.101 1.00 0.00 N ATOM 554 CA GLU A 38 14.813 -4.238 1.974 1.00 0.00 C ATOM 555 C GLU A 38 14.976 -5.328 3.030 1.00 0.00 C ATOM 556 O GLU A 38 15.093 -5.042 4.222 1.00 0.00 O ATOM 557 CB GLU A 38 15.943 -3.215 2.104 1.00 0.00 C ATOM 558 CG GLU A 38 17.272 -3.701 1.550 1.00 0.00 C ATOM 559 CD GLU A 38 17.561 -5.145 1.912 1.00 0.00 C ATOM 560 OE1 GLU A 38 17.985 -5.395 3.060 1.00 0.00 O ATOM 561 OE2 GLU A 38 17.364 -6.025 1.049 1.00 0.00 O ATOM 0 H GLU A 38 13.566 -2.599 2.368 1.00 0.00 H new ATOM 0 HA GLU A 38 14.863 -4.700 0.988 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.655 -2.301 1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.070 -2.958 3.156 1.00 0.00 H new ATOM 0 HG2 GLU A 38 17.270 -3.596 0.465 1.00 0.00 H new ATOM 0 HG3 GLU A 38 18.073 -3.067 1.930 1.00 0.00 H new ATOM 568 N LYS A 39 14.982 -6.580 2.583 1.00 0.00 N ATOM 569 CA LYS A 39 15.131 -7.714 3.487 1.00 0.00 C ATOM 570 C LYS A 39 15.589 -8.957 2.729 1.00 0.00 C ATOM 571 O LYS A 39 15.138 -9.237 1.618 1.00 0.00 O ATOM 572 CB LYS A 39 13.809 -7.999 4.203 1.00 0.00 C ATOM 573 CG LYS A 39 13.799 -9.316 4.960 1.00 0.00 C ATOM 574 CD LYS A 39 12.386 -9.740 5.323 1.00 0.00 C ATOM 575 CE LYS A 39 12.387 -10.869 6.342 1.00 0.00 C ATOM 576 NZ LYS A 39 12.809 -12.163 5.736 1.00 0.00 N ATOM 0 H LYS A 39 14.885 -6.834 1.600 1.00 0.00 H new ATOM 0 HA LYS A 39 15.890 -7.460 4.227 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.601 -7.187 4.900 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.002 -8.005 3.470 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.267 -10.090 4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.395 -9.220 5.867 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.841 -8.886 5.725 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.859 -10.060 4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.058 -10.617 7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.389 -10.975 6.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.107 -12.818 6.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.012 -12.577 5.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.603 -11.999 5.085 1.00 0.00 H new ATOM 590 N PRO A 40 16.505 -9.720 3.343 1.00 0.00 N ATOM 591 CA PRO A 40 17.043 -10.946 2.745 1.00 0.00 C ATOM 592 C PRO A 40 16.007 -12.064 2.685 1.00 0.00 C ATOM 593 O PRO A 40 15.197 -12.222 3.598 1.00 0.00 O ATOM 594 CB PRO A 40 18.188 -11.328 3.686 1.00 0.00 C ATOM 595 CG PRO A 40 17.822 -10.717 4.995 1.00 0.00 C ATOM 596 CD PRO A 40 17.087 -9.447 4.667 1.00 0.00 C ATOM 0 HA PRO A 40 17.356 -10.792 1.712 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.288 -12.410 3.768 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.142 -10.946 3.324 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.195 -11.391 5.579 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.711 -10.511 5.592 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.317 -9.226 5.406 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.759 -8.589 4.641 1.00 0.00 H new ATOM 604 N SER A 41 16.040 -12.838 1.605 1.00 0.00 N ATOM 605 CA SER A 41 15.102 -13.940 1.425 1.00 0.00 C ATOM 606 C SER A 41 15.836 -15.223 1.047 1.00 0.00 C ATOM 607 O SER A 41 17.063 -15.244 0.952 1.00 0.00 O ATOM 608 CB SER A 41 14.073 -13.591 0.348 1.00 0.00 C ATOM 609 OG SER A 41 12.943 -14.443 0.427 1.00 0.00 O ATOM 0 H SER A 41 16.706 -12.722 0.841 1.00 0.00 H new ATOM 0 HA SER A 41 14.586 -14.103 2.371 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.759 -12.554 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.530 -13.678 -0.638 1.00 0.00 H new ATOM 0 HG SER A 41 12.300 -14.198 -0.271 1.00 0.00 H new ATOM 615 N GLY A 42 15.075 -16.292 0.833 1.00 0.00 N ATOM 616 CA GLY A 42 15.670 -17.564 0.467 1.00 0.00 C ATOM 617 C GLY A 42 15.962 -17.663 -1.017 1.00 0.00 C ATOM 618 O GLY A 42 16.092 -16.657 -1.714 1.00 0.00 O ATOM 0 H GLY A 42 14.058 -16.300 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.595 -17.703 1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.998 -18.372 0.757 1.00 0.00 H new ATOM 622 N PRO A 43 16.069 -18.901 -1.521 1.00 0.00 N ATOM 623 CA PRO A 43 16.350 -19.157 -2.937 1.00 0.00 C ATOM 624 C PRO A 43 15.176 -18.787 -3.837 1.00 0.00 C ATOM 625 O PRO A 43 15.227 -18.981 -5.052 1.00 0.00 O ATOM 626 CB PRO A 43 16.603 -20.666 -2.981 1.00 0.00 C ATOM 627 CG PRO A 43 15.859 -21.209 -1.810 1.00 0.00 C ATOM 628 CD PRO A 43 15.925 -20.146 -0.749 1.00 0.00 C ATOM 0 HA PRO A 43 17.186 -18.560 -3.301 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.244 -21.101 -3.914 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.667 -20.891 -2.913 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.826 -21.433 -2.074 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.307 -22.139 -1.460 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.025 -20.136 -0.134 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.769 -20.302 -0.076 1.00 0.00 H new ATOM 636 N SER A 44 14.119 -18.253 -3.234 1.00 0.00 N ATOM 637 CA SER A 44 12.931 -17.858 -3.981 1.00 0.00 C ATOM 638 C SER A 44 12.392 -19.027 -4.801 1.00 0.00 C ATOM 639 O SER A 44 12.088 -18.880 -5.985 1.00 0.00 O ATOM 640 CB SER A 44 13.249 -16.678 -4.901 1.00 0.00 C ATOM 641 OG SER A 44 13.583 -15.523 -4.151 1.00 0.00 O ATOM 0 H SER A 44 14.061 -18.084 -2.230 1.00 0.00 H new ATOM 0 HA SER A 44 12.166 -17.555 -3.266 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.077 -16.939 -5.560 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.389 -16.467 -5.537 1.00 0.00 H new ATOM 0 HG SER A 44 13.784 -14.783 -4.762 1.00 0.00 H new ATOM 647 N SER A 45 12.278 -20.187 -4.162 1.00 0.00 N ATOM 648 CA SER A 45 11.780 -21.382 -4.833 1.00 0.00 C ATOM 649 C SER A 45 10.490 -21.083 -5.590 1.00 0.00 C ATOM 650 O SER A 45 9.451 -20.814 -4.988 1.00 0.00 O ATOM 651 CB SER A 45 11.540 -22.500 -3.816 1.00 0.00 C ATOM 652 OG SER A 45 11.442 -23.760 -4.457 1.00 0.00 O ATOM 0 H SER A 45 12.523 -20.325 -3.182 1.00 0.00 H new ATOM 0 HA SER A 45 12.534 -21.707 -5.550 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.355 -22.519 -3.093 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.624 -22.299 -3.260 1.00 0.00 H new ATOM 0 HG SER A 45 11.290 -24.458 -3.786 1.00 0.00 H new ATOM 658 N GLY A 46 10.565 -21.132 -6.917 1.00 0.00 N ATOM 659 CA GLY A 46 9.398 -20.864 -7.736 1.00 0.00 C ATOM 660 C GLY A 46 9.636 -19.752 -8.739 1.00 0.00 C ATOM 661 O GLY A 46 9.589 -18.583 -8.360 1.00 0.00 O ATOM 0 H GLY A 46 11.413 -21.353 -7.439 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.114 -21.773 -8.266 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.560 -20.595 -7.092 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 200 3.858 7.146 2.101 1.00 0.00 ZN