USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 288 hydrogens (20 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 13 ABA HN2 : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 13 ABA H : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 33 ABA HN2 : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD NoAdj-H: A 33 ABA H : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -130:sc= -0.148 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.326 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc=-0.00451 (180deg=-0.112) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 21 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.021) USER MOD Single : A 22 ASN : amide:sc= -0.0412 X(o=-0.041,f=-0.03) USER MOD Single : A 23 THR OG1 : rot -150:sc= 0.386 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -134:sc= 0.576 (180deg=-0.0311) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.136 K(o=0.14,f=-2.9!) USER MOD Single : A 31 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0179) USER MOD Single : A 32 LYS NZ :NH3+ 170:sc=-0.00695 (180deg=-0.116) USER MOD Single : A 36 TYR OH : rot 180:sc= 0.00874 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -2.956 -9.038 -4.115 1.00 0.00 N HETATM 2 CA PCA A 1 -3.173 -7.623 -4.045 1.00 0.00 C HETATM 3 CB PCA A 1 -3.863 -7.393 -2.675 1.00 0.00 C HETATM 4 CG PCA A 1 -3.914 -8.761 -1.965 1.00 0.00 C HETATM 5 CD PCA A 1 -3.417 -9.694 -3.026 1.00 0.00 C HETATM 6 OE PCA A 1 -3.423 -10.917 -2.899 1.00 0.00 O HETATM 7 C PCA A 1 -1.861 -6.885 -4.202 1.00 0.00 C HETATM 8 O PCA A 1 -0.952 -7.028 -3.385 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.863 -9.534 -4.006 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.802 -7.237 -4.847 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.307 -6.669 -2.079 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.867 -6.991 -2.811 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.282 -8.782 -1.077 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.924 -9.014 -1.643 1.00 0.00 H new ATOM 15 N PHE A 2 -1.752 -6.073 -5.288 1.00 0.00 N ATOM 16 CA PHE A 2 -0.580 -5.305 -5.647 1.00 0.00 C ATOM 17 C PHE A 2 -1.045 -3.919 -6.019 1.00 0.00 C ATOM 18 O PHE A 2 -2.184 -3.706 -6.432 1.00 0.00 O ATOM 19 CB PHE A 2 0.192 -5.926 -6.847 1.00 0.00 C ATOM 20 CG PHE A 2 0.997 -7.110 -6.384 1.00 0.00 C ATOM 21 CD1 PHE A 2 2.171 -6.904 -5.638 1.00 0.00 C ATOM 22 CD2 PHE A 2 0.605 -8.427 -6.686 1.00 0.00 C ATOM 23 CE1 PHE A 2 2.941 -7.991 -5.206 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.370 -9.516 -6.249 1.00 0.00 C ATOM 25 CZ PHE A 2 2.541 -9.298 -5.510 1.00 0.00 C ATOM 0 H PHE A 2 -2.520 -5.947 -5.947 1.00 0.00 H new ATOM 0 HA PHE A 2 0.105 -5.293 -4.800 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.510 -6.234 -7.622 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.850 -5.180 -7.292 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.482 -5.898 -5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.294 -8.600 -7.260 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.844 -7.821 -4.638 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.058 -10.523 -6.481 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.134 -10.137 -5.176 1.00 0.00 H new ATOM 35 N THR A 3 -0.109 -2.947 -5.871 1.00 0.00 N ATOM 36 CA THR A 3 -0.256 -1.537 -6.157 1.00 0.00 C ATOM 37 C THR A 3 1.068 -1.156 -6.790 1.00 0.00 C ATOM 38 O THR A 3 2.095 -1.787 -6.540 1.00 0.00 O ATOM 39 CB THR A 3 -0.559 -0.698 -4.907 1.00 0.00 C ATOM 40 OG1 THR A 3 0.057 -1.241 -3.749 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.079 -0.630 -4.667 1.00 0.00 C ATOM 0 H THR A 3 0.825 -3.166 -5.524 1.00 0.00 H new ATOM 0 HA THR A 3 -1.108 -1.343 -6.808 1.00 0.00 H new ATOM 0 HB THR A 3 -0.158 0.300 -5.085 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.606 -1.317 -3.031 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.281 -0.032 -3.778 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.563 -0.172 -5.529 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.470 -1.637 -4.523 1.00 0.00 H new ATOM 49 N ASN A 4 1.055 -0.097 -7.640 1.00 0.00 N ATOM 50 CA ASN A 4 2.206 0.411 -8.356 1.00 0.00 C ATOM 51 C ASN A 4 2.083 1.917 -8.342 1.00 0.00 C ATOM 52 O ASN A 4 2.064 2.580 -9.379 1.00 0.00 O ATOM 53 CB ASN A 4 2.374 -0.192 -9.791 1.00 0.00 C ATOM 54 CG ASN A 4 1.062 -0.260 -10.602 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.226 -1.142 -10.374 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.904 0.689 -11.576 1.00 0.00 N ATOM 0 H ASN A 4 0.204 0.429 -7.838 1.00 0.00 H new ATOM 0 HA ASN A 4 3.126 0.099 -7.862 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.099 0.406 -10.343 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.789 -1.196 -9.705 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.065 0.690 -12.155 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.626 1.395 -11.722 1.00 0.00 H new ATOM 63 N VAL A 5 2.017 2.481 -7.104 1.00 0.00 N ATOM 64 CA VAL A 5 1.947 3.899 -6.781 1.00 0.00 C ATOM 65 C VAL A 5 3.336 4.277 -6.289 1.00 0.00 C ATOM 66 O VAL A 5 4.281 3.511 -6.458 1.00 0.00 O ATOM 67 CB VAL A 5 0.829 4.182 -5.762 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.347 5.650 -5.815 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.373 3.264 -6.064 1.00 0.00 C ATOM 0 H VAL A 5 2.012 1.903 -6.264 1.00 0.00 H new ATOM 0 HA VAL A 5 1.682 4.511 -7.643 1.00 0.00 H new ATOM 0 HB VAL A 5 1.235 3.992 -4.768 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.442 5.801 -5.078 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.182 6.315 -5.594 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.039 5.870 -6.810 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.169 3.459 -5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.737 3.461 -7.072 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.063 2.222 -5.988 1.00 0.00 H new ATOM 79 N SER A 6 3.494 5.473 -5.672 1.00 0.00 N ATOM 80 CA SER A 6 4.722 5.959 -5.071 1.00 0.00 C ATOM 81 C SER A 6 4.444 6.214 -3.615 1.00 0.00 C ATOM 82 O SER A 6 3.485 6.899 -3.260 1.00 0.00 O ATOM 83 CB SER A 6 5.324 7.204 -5.782 1.00 0.00 C ATOM 84 OG SER A 6 4.347 8.199 -6.082 1.00 0.00 O ATOM 0 H SER A 6 2.727 6.140 -5.585 1.00 0.00 H new ATOM 0 HA SER A 6 5.494 5.198 -5.187 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.096 7.640 -5.148 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.810 6.889 -6.706 1.00 0.00 H new ATOM 0 HG SER A 6 4.779 8.958 -6.526 1.00 0.00 H new ATOM 90 N CYS A 7 5.309 5.639 -2.749 1.00 0.00 N ATOM 91 CA CYS A 7 5.178 5.739 -1.300 1.00 0.00 C ATOM 92 C CYS A 7 6.556 5.903 -0.703 1.00 0.00 C ATOM 93 O CYS A 7 7.552 5.432 -1.247 1.00 0.00 O ATOM 94 CB CYS A 7 4.382 4.558 -0.700 1.00 0.00 C ATOM 95 SG CYS A 7 4.206 4.515 1.120 1.00 0.00 S ATOM 0 H CYS A 7 6.117 5.093 -3.049 1.00 0.00 H new ATOM 0 HA CYS A 7 4.587 6.618 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.383 4.566 -1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.861 3.631 -1.016 1.00 0.00 H new ATOM 100 N THR A 8 6.605 6.574 0.481 1.00 0.00 N ATOM 101 CA THR A 8 7.784 6.772 1.315 1.00 0.00 C ATOM 102 C THR A 8 7.493 6.280 2.728 1.00 0.00 C ATOM 103 O THR A 8 8.313 5.579 3.320 1.00 0.00 O ATOM 104 CB THR A 8 8.302 8.216 1.320 1.00 0.00 C ATOM 105 OG1 THR A 8 7.265 9.169 1.550 1.00 0.00 O ATOM 106 CG2 THR A 8 8.976 8.510 -0.038 1.00 0.00 C ATOM 0 H THR A 8 5.773 7.006 0.883 1.00 0.00 H new ATOM 0 HA THR A 8 8.591 6.184 0.878 1.00 0.00 H new ATOM 0 HB THR A 8 9.015 8.310 2.139 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.644 10.073 1.546 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.348 9.535 -0.045 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.807 7.821 -0.188 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.249 8.382 -0.840 1.00 0.00 H new ATOM 114 N THR A 9 6.312 6.659 3.299 1.00 0.00 N ATOM 115 CA THR A 9 5.876 6.348 4.658 1.00 0.00 C ATOM 116 C THR A 9 4.700 5.407 4.570 1.00 0.00 C ATOM 117 O THR A 9 3.760 5.700 3.841 1.00 0.00 O ATOM 118 CB THR A 9 5.464 7.592 5.467 1.00 0.00 C ATOM 119 OG1 THR A 9 4.600 8.483 4.758 1.00 0.00 O ATOM 120 CG2 THR A 9 6.737 8.360 5.849 1.00 0.00 C ATOM 0 H THR A 9 5.623 7.211 2.788 1.00 0.00 H new ATOM 0 HA THR A 9 6.721 5.900 5.181 1.00 0.00 H new ATOM 0 HB THR A 9 4.910 7.237 6.336 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.378 9.247 5.330 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.468 9.247 6.424 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.382 7.719 6.451 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.266 8.660 4.945 1.00 0.00 H new ATOM 128 N SER A 10 4.703 4.280 5.347 1.00 0.00 N ATOM 129 CA SER A 10 3.653 3.248 5.474 1.00 0.00 C ATOM 130 C SER A 10 2.185 3.684 5.510 1.00 0.00 C ATOM 131 O SER A 10 1.403 3.243 4.674 1.00 0.00 O ATOM 132 CB SER A 10 4.004 2.243 6.631 1.00 0.00 C ATOM 133 OG SER A 10 3.070 1.187 6.867 1.00 0.00 O ATOM 0 H SER A 10 5.504 4.064 5.940 1.00 0.00 H new ATOM 0 HA SER A 10 3.688 2.753 4.504 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.974 1.797 6.412 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.116 2.812 7.554 1.00 0.00 H new ATOM 0 HG SER A 10 3.390 0.626 7.604 1.00 0.00 H new ATOM 139 N LYS A 11 1.836 4.597 6.449 1.00 0.00 N ATOM 140 CA LYS A 11 0.547 5.217 6.765 1.00 0.00 C ATOM 141 C LYS A 11 -0.151 5.934 5.611 1.00 0.00 C ATOM 142 O LYS A 11 -1.379 5.908 5.528 1.00 0.00 O ATOM 143 CB LYS A 11 0.711 6.207 7.956 1.00 0.00 C ATOM 144 CG LYS A 11 -0.588 6.823 8.518 1.00 0.00 C ATOM 145 CD LYS A 11 -0.351 7.720 9.746 1.00 0.00 C ATOM 146 CE LYS A 11 -1.610 8.463 10.228 1.00 0.00 C ATOM 147 NZ LYS A 11 -2.108 9.418 9.206 1.00 0.00 N ATOM 0 H LYS A 11 2.554 4.955 7.079 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.102 4.379 7.019 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.221 5.686 8.766 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.365 7.019 7.638 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.073 7.408 7.737 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.275 6.021 8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.032 7.108 10.562 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.421 8.451 9.506 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.392 7.740 10.463 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.385 9.000 11.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.836 10.030 9.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.319 10.003 8.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.518 8.891 8.409 1.00 0.00 H new ATOM 161 N GLU A 12 0.644 6.562 4.688 1.00 0.00 N ATOM 162 CA GLU A 12 0.288 7.292 3.474 1.00 0.00 C ATOM 163 C GLU A 12 -0.703 6.650 2.504 1.00 0.00 C ATOM 164 O GLU A 12 -1.553 7.318 1.920 1.00 0.00 O ATOM 165 CB GLU A 12 1.599 7.532 2.678 1.00 0.00 C ATOM 166 CG GLU A 12 1.583 8.731 1.722 1.00 0.00 C ATOM 167 CD GLU A 12 2.897 8.788 0.940 1.00 0.00 C ATOM 168 OE1 GLU A 12 3.970 8.930 1.586 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.843 8.689 -0.315 1.00 0.00 O ATOM 0 H GLU A 12 1.657 6.555 4.811 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.223 8.182 3.842 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.415 7.667 3.388 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.823 6.634 2.102 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.743 8.647 1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.443 9.654 2.284 1.00 0.00 H new HETATM 176 N ABA A 13 -0.541 5.318 2.308 1.00 0.00 N HETATM 177 CA ABA A 13 -1.106 4.544 1.223 1.00 0.00 C HETATM 178 C ABA A 13 -1.970 3.405 1.728 1.00 0.00 C HETATM 179 O ABA A 13 -2.027 2.336 1.120 1.00 0.00 O HETATM 180 CB ABA A 13 0.041 4.066 0.308 1.00 0.00 C HETATM 181 CG ABA A 13 1.204 3.368 1.021 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.835 2.483 1.539 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.651 4.051 1.743 1.00 0.00 H new HETATM 0 HG1 ABA A 13 1.955 3.072 0.288 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.433 4.927 -0.234 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.370 3.382 -0.435 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.779 5.172 0.639 1.00 0.00 H new ATOM 189 N TRP A 14 -2.691 3.633 2.864 1.00 0.00 N ATOM 190 CA TRP A 14 -3.638 2.713 3.501 1.00 0.00 C ATOM 191 C TRP A 14 -5.065 2.864 3.003 1.00 0.00 C ATOM 192 O TRP A 14 -5.848 1.922 3.112 1.00 0.00 O ATOM 193 CB TRP A 14 -3.616 2.811 5.058 1.00 0.00 C ATOM 194 CG TRP A 14 -2.410 2.137 5.684 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.191 1.901 5.122 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.408 1.448 6.948 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.426 1.124 5.944 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.159 0.800 7.054 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.372 1.311 7.943 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.867 -0.025 8.130 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.092 0.449 9.013 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.862 -0.223 9.094 1.00 0.00 C ATOM 0 H TRP A 14 -2.612 4.513 3.374 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.288 1.724 3.206 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.629 3.861 5.349 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.524 2.359 5.457 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.874 2.276 4.160 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.534 0.833 5.761 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.306 1.851 7.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.099 -0.500 8.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.832 0.300 9.785 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.681 -0.903 9.913 1.00 0.00 H new ATOM 213 N SER A 15 -5.428 4.048 2.421 1.00 0.00 N ATOM 214 CA SER A 15 -6.695 4.347 1.767 1.00 0.00 C ATOM 215 C SER A 15 -6.639 4.013 0.281 1.00 0.00 C ATOM 216 O SER A 15 -7.607 4.204 -0.449 1.00 0.00 O ATOM 217 CB SER A 15 -7.150 5.818 2.011 1.00 0.00 C ATOM 218 OG SER A 15 -6.155 6.779 1.661 1.00 0.00 O ATOM 0 H SER A 15 -4.794 4.847 2.407 1.00 0.00 H new ATOM 0 HA SER A 15 -7.452 3.708 2.222 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.053 6.013 1.433 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.411 5.941 3.062 1.00 0.00 H new ATOM 0 HG SER A 15 -6.497 7.681 1.833 1.00 0.00 H new ATOM 224 N VAL A 16 -5.471 3.485 -0.182 1.00 0.00 N ATOM 225 CA VAL A 16 -5.193 3.029 -1.534 1.00 0.00 C ATOM 226 C VAL A 16 -5.432 1.527 -1.622 1.00 0.00 C ATOM 227 O VAL A 16 -5.888 1.041 -2.653 1.00 0.00 O ATOM 228 CB VAL A 16 -3.769 3.395 -1.973 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.504 3.021 -3.450 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.575 4.916 -1.773 1.00 0.00 C ATOM 0 H VAL A 16 -4.664 3.369 0.431 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.871 3.536 -2.220 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.060 2.830 -1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.484 3.298 -3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.635 1.947 -3.583 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.205 3.554 -4.092 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.568 5.198 -2.080 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.303 5.458 -2.377 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.718 5.166 -0.722 1.00 0.00 H new ATOM 240 N CYS A 17 -5.150 0.761 -0.525 1.00 0.00 N ATOM 241 CA CYS A 17 -5.359 -0.681 -0.389 1.00 0.00 C ATOM 242 C CYS A 17 -6.784 -1.055 -0.008 1.00 0.00 C ATOM 243 O CYS A 17 -7.187 -2.205 -0.182 1.00 0.00 O ATOM 244 CB CYS A 17 -4.401 -1.269 0.689 1.00 0.00 C ATOM 245 SG CYS A 17 -2.820 -1.803 -0.015 1.00 0.00 S ATOM 0 H CYS A 17 -4.752 1.171 0.320 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.152 -1.101 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.219 -0.519 1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.883 -2.116 1.178 1.00 0.00 H new ATOM 250 N GLN A 18 -7.568 -0.087 0.540 1.00 0.00 N ATOM 251 CA GLN A 18 -8.901 -0.245 1.074 1.00 0.00 C ATOM 252 C GLN A 18 -9.947 -0.035 0.003 1.00 0.00 C ATOM 253 O GLN A 18 -10.960 -0.734 -0.036 1.00 0.00 O ATOM 254 CB GLN A 18 -9.093 0.754 2.247 1.00 0.00 C ATOM 255 CG GLN A 18 -10.433 0.615 2.986 1.00 0.00 C ATOM 256 CD GLN A 18 -10.448 1.468 4.260 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.463 2.133 4.602 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.618 1.441 4.973 1.00 0.00 N ATOM 0 H GLN A 18 -7.242 0.877 0.613 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.023 -1.263 1.443 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.282 0.616 2.962 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.009 1.770 1.861 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.248 0.921 2.330 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.605 -0.431 3.242 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.401 0.875 4.646 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.706 1.987 5.830 1.00 0.00 H new ATOM 267 N ARG A 19 -9.701 0.951 -0.902 1.00 0.00 N ATOM 268 CA ARG A 19 -10.591 1.364 -1.973 1.00 0.00 C ATOM 269 C ARG A 19 -10.360 0.597 -3.263 1.00 0.00 C ATOM 270 O ARG A 19 -11.214 0.604 -4.147 1.00 0.00 O ATOM 271 CB ARG A 19 -10.480 2.881 -2.225 1.00 0.00 C ATOM 272 CG ARG A 19 -10.873 3.679 -0.969 1.00 0.00 C ATOM 273 CD ARG A 19 -11.975 4.709 -1.218 1.00 0.00 C ATOM 274 NE ARG A 19 -13.271 3.990 -1.503 1.00 0.00 N ATOM 275 CZ ARG A 19 -14.505 4.548 -1.292 1.00 0.00 C ATOM 276 NH1 ARG A 19 -14.633 5.797 -0.757 1.00 0.00 N ATOM 277 NH2 ARG A 19 -15.626 3.841 -1.620 1.00 0.00 N ATOM 0 H ARG A 19 -8.835 1.490 -0.887 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.602 1.129 -1.640 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.459 3.131 -2.515 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.126 3.163 -3.056 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.204 2.985 -0.197 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.991 4.189 -0.582 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.088 5.356 -0.348 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.708 5.349 -2.059 1.00 0.00 H new ATOM 0 HE ARG A 19 -13.226 3.040 -1.872 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.802 6.332 -0.507 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.560 6.195 -0.608 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -15.541 2.906 -2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.549 4.248 -1.467 1.00 0.00 H new ATOM 291 N LEU A 20 -9.185 -0.090 -3.387 1.00 0.00 N ATOM 292 CA LEU A 20 -8.790 -0.932 -4.495 1.00 0.00 C ATOM 293 C LEU A 20 -9.221 -2.370 -4.274 1.00 0.00 C ATOM 294 O LEU A 20 -9.773 -2.994 -5.180 1.00 0.00 O ATOM 295 CB LEU A 20 -7.261 -0.831 -4.723 1.00 0.00 C ATOM 296 CG LEU A 20 -6.687 -1.616 -5.923 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.344 -1.256 -7.270 1.00 0.00 C ATOM 298 CD2 LEU A 20 -5.162 -1.444 -5.996 1.00 0.00 C ATOM 0 H LEU A 20 -8.468 -0.051 -2.662 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.295 -0.579 -5.394 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.004 0.221 -4.850 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.758 -1.175 -3.819 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.926 -2.665 -5.745 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.890 -1.847 -8.066 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.412 -1.471 -7.223 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.196 -0.196 -7.475 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.773 -2.003 -6.847 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.920 -0.388 -6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.709 -1.819 -5.078 1.00 0.00 H new ATOM 310 N HIS A 21 -8.961 -2.926 -3.057 1.00 0.00 N ATOM 311 CA HIS A 21 -9.210 -4.306 -2.710 1.00 0.00 C ATOM 312 C HIS A 21 -10.213 -4.300 -1.585 1.00 0.00 C ATOM 313 O HIS A 21 -11.346 -3.856 -1.763 1.00 0.00 O ATOM 314 CB HIS A 21 -7.898 -5.039 -2.321 1.00 0.00 C ATOM 315 CG HIS A 21 -6.920 -5.084 -3.457 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.029 -5.932 -4.538 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.802 -4.341 -3.679 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.972 -5.672 -5.346 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.198 -4.715 -4.867 1.00 0.00 N ATOM 0 H HIS A 21 -8.561 -2.389 -2.287 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.607 -4.855 -3.564 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.441 -4.536 -1.469 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.131 -6.055 -2.003 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.437 -3.567 -3.020 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.784 -6.189 -6.276 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.346 -4.336 -5.280 1.00 0.00 H new ATOM 327 N ASN A 22 -9.809 -4.827 -0.404 1.00 0.00 N ATOM 328 CA ASN A 22 -10.697 -5.113 0.703 1.00 0.00 C ATOM 329 C ASN A 22 -9.839 -5.450 1.901 1.00 0.00 C ATOM 330 O ASN A 22 -9.916 -6.544 2.456 1.00 0.00 O ATOM 331 CB ASN A 22 -11.796 -6.213 0.436 1.00 0.00 C ATOM 332 CG ASN A 22 -11.284 -7.597 -0.037 1.00 0.00 C ATOM 333 OD1 ASN A 22 -11.305 -8.558 0.741 1.00 0.00 O ATOM 334 ND2 ASN A 22 -10.847 -7.690 -1.330 1.00 0.00 N ATOM 0 H ASN A 22 -8.836 -5.062 -0.210 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.296 -4.219 0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.367 -6.355 1.353 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.488 -5.830 -0.314 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.518 -8.584 -1.694 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.851 -6.865 -1.930 1.00 0.00 H new ATOM 341 N THR A 23 -8.998 -4.480 2.341 1.00 0.00 N ATOM 342 CA THR A 23 -8.204 -4.580 3.551 1.00 0.00 C ATOM 343 C THR A 23 -8.192 -3.159 4.071 1.00 0.00 C ATOM 344 O THR A 23 -9.019 -2.355 3.649 1.00 0.00 O ATOM 345 CB THR A 23 -6.839 -5.250 3.319 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.228 -5.677 4.528 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.845 -4.406 2.495 1.00 0.00 C ATOM 0 H THR A 23 -8.864 -3.600 1.843 1.00 0.00 H new ATOM 0 HA THR A 23 -8.613 -5.253 4.305 1.00 0.00 H new ATOM 0 HB THR A 23 -7.080 -6.127 2.718 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.253 -5.644 4.431 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.910 -4.954 2.380 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.269 -4.202 1.512 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.653 -3.465 3.010 1.00 0.00 H new ATOM 355 N SER A 24 -7.279 -2.804 5.008 1.00 0.00 N ATOM 356 CA SER A 24 -7.067 -1.424 5.410 1.00 0.00 C ATOM 357 C SER A 24 -5.604 -1.212 5.714 1.00 0.00 C ATOM 358 O SER A 24 -5.232 -0.133 6.163 1.00 0.00 O ATOM 359 CB SER A 24 -8.000 -0.948 6.570 1.00 0.00 C ATOM 360 OG SER A 24 -7.948 -1.789 7.719 1.00 0.00 O ATOM 0 H SER A 24 -6.681 -3.473 5.493 1.00 0.00 H new ATOM 0 HA SER A 24 -7.352 -0.789 4.571 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.721 0.066 6.858 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.027 -0.905 6.206 1.00 0.00 H new ATOM 0 HG SER A 24 -8.550 -1.439 8.408 1.00 0.00 H new ATOM 366 N ARG A 25 -4.741 -2.250 5.504 1.00 0.00 N ATOM 367 CA ARG A 25 -3.353 -2.286 5.917 1.00 0.00 C ATOM 368 C ARG A 25 -2.515 -2.277 4.665 1.00 0.00 C ATOM 369 O ARG A 25 -3.017 -2.301 3.542 1.00 0.00 O ATOM 370 CB ARG A 25 -2.961 -3.530 6.775 1.00 0.00 C ATOM 371 CG ARG A 25 -3.626 -3.632 8.167 1.00 0.00 C ATOM 372 CD ARG A 25 -5.092 -4.100 8.200 1.00 0.00 C ATOM 373 NE ARG A 25 -5.251 -5.349 7.373 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.053 -6.620 7.846 1.00 0.00 C ATOM 375 NH1 ARG A 25 -4.717 -6.844 9.150 1.00 0.00 N ATOM 376 NH2 ARG A 25 -5.183 -7.678 6.992 1.00 0.00 N ATOM 0 H ARG A 25 -5.029 -3.102 5.023 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.183 -1.420 6.557 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.208 -4.429 6.210 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.879 -3.526 6.911 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.036 -4.317 8.776 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.570 -2.653 8.643 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.398 -4.293 9.228 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.742 -3.314 7.816 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.524 -5.242 6.396 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.609 -6.058 9.791 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.574 -7.797 9.483 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.425 -7.517 6.014 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.038 -8.629 7.332 1.00 0.00 H new ATOM 390 N GLY A 26 -1.186 -2.246 4.883 1.00 0.00 N ATOM 391 CA GLY A 26 -0.182 -2.187 3.858 1.00 0.00 C ATOM 392 C GLY A 26 1.047 -1.661 4.518 1.00 0.00 C ATOM 393 O GLY A 26 1.072 -1.385 5.714 1.00 0.00 O ATOM 0 H GLY A 26 -0.790 -2.263 5.823 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.003 -3.173 3.429 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.495 -1.537 3.041 1.00 0.00 H new ATOM 397 N LYS A 27 2.117 -1.495 3.712 1.00 0.00 N ATOM 398 CA LYS A 27 3.296 -0.730 4.016 1.00 0.00 C ATOM 399 C LYS A 27 3.654 -0.162 2.668 1.00 0.00 C ATOM 400 O LYS A 27 2.825 -0.071 1.763 1.00 0.00 O ATOM 401 CB LYS A 27 4.495 -1.560 4.585 1.00 0.00 C ATOM 402 CG LYS A 27 4.210 -2.296 5.905 1.00 0.00 C ATOM 403 CD LYS A 27 5.474 -2.918 6.521 1.00 0.00 C ATOM 404 CE LYS A 27 5.980 -4.203 5.848 1.00 0.00 C ATOM 405 NZ LYS A 27 5.036 -5.326 6.049 1.00 0.00 N ATOM 0 H LYS A 27 2.162 -1.923 2.787 1.00 0.00 H new ATOM 0 HA LYS A 27 3.101 -0.003 4.804 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.798 -2.292 3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.341 -0.890 4.736 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.769 -1.599 6.617 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.473 -3.080 5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.272 -2.176 6.493 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.276 -3.133 7.571 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.117 -4.027 4.781 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.956 -4.469 6.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.563 -6.176 6.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.354 -5.077 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.527 -5.514 5.162 1.00 0.00 H new ATOM 419 N CYS A 28 4.947 0.181 2.515 1.00 0.00 N ATOM 420 CA CYS A 28 5.597 0.417 1.258 1.00 0.00 C ATOM 421 C CYS A 28 7.044 0.123 1.491 1.00 0.00 C ATOM 422 O CYS A 28 7.464 -0.125 2.620 1.00 0.00 O ATOM 423 CB CYS A 28 5.342 1.836 0.703 1.00 0.00 C ATOM 424 SG CYS A 28 5.662 3.264 1.766 1.00 0.00 S ATOM 0 H CYS A 28 5.574 0.300 3.311 1.00 0.00 H new ATOM 0 HA CYS A 28 5.192 -0.229 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.949 1.952 -0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.299 1.885 0.392 1.00 0.00 H new ATOM 429 N MET A 29 7.842 0.131 0.388 1.00 0.00 N ATOM 430 CA MET A 29 9.232 -0.266 0.353 1.00 0.00 C ATOM 431 C MET A 29 10.087 0.983 0.394 1.00 0.00 C ATOM 432 O MET A 29 9.972 1.774 1.332 1.00 0.00 O ATOM 433 CB MET A 29 9.480 -1.217 -0.848 1.00 0.00 C ATOM 434 CG MET A 29 10.579 -2.255 -0.574 1.00 0.00 C ATOM 435 SD MET A 29 10.976 -3.303 -2.006 1.00 0.00 S ATOM 436 CE MET A 29 12.272 -4.257 -1.160 1.00 0.00 C ATOM 0 H MET A 29 7.498 0.430 -0.524 1.00 0.00 H new ATOM 0 HA MET A 29 9.518 -0.854 1.225 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.552 -1.734 -1.093 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.755 -0.626 -1.722 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.483 -1.737 -0.254 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.266 -2.891 0.254 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.689 -4.993 -1.847 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.061 -3.583 -0.827 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.844 -4.768 -0.298 1.00 0.00 H new ATOM 446 N ASN A 30 10.953 1.206 -0.629 1.00 0.00 N ATOM 447 CA ASN A 30 11.776 2.399 -0.791 1.00 0.00 C ATOM 448 C ASN A 30 11.030 3.528 -1.486 1.00 0.00 C ATOM 449 O ASN A 30 11.165 4.690 -1.105 1.00 0.00 O ATOM 450 CB ASN A 30 13.170 2.120 -1.465 1.00 0.00 C ATOM 451 CG ASN A 30 13.139 1.461 -2.867 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.160 0.827 -3.274 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.277 1.618 -3.614 1.00 0.00 N ATOM 0 H ASN A 30 11.090 0.529 -1.379 1.00 0.00 H new ATOM 0 HA ASN A 30 11.997 2.731 0.223 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.706 3.066 -1.544 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.749 1.480 -0.799 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.338 1.203 -4.544 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.063 2.150 -3.240 1.00 0.00 H new ATOM 460 N LYS A 31 10.251 3.194 -2.544 1.00 0.00 N ATOM 461 CA LYS A 31 9.722 4.149 -3.494 1.00 0.00 C ATOM 462 C LYS A 31 8.342 3.798 -4.004 1.00 0.00 C ATOM 463 O LYS A 31 7.827 4.560 -4.821 1.00 0.00 O ATOM 464 CB LYS A 31 10.639 4.257 -4.737 1.00 0.00 C ATOM 465 CG LYS A 31 11.943 5.037 -4.501 1.00 0.00 C ATOM 466 CD LYS A 31 12.870 4.977 -5.720 1.00 0.00 C ATOM 467 CE LYS A 31 14.004 6.009 -5.674 1.00 0.00 C ATOM 468 NZ LYS A 31 14.861 5.820 -4.480 1.00 0.00 N ATOM 0 H LYS A 31 9.980 2.232 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 31 9.670 5.088 -2.942 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.888 3.252 -5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.083 4.738 -5.542 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.709 6.077 -4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.459 4.629 -3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.300 3.978 -5.791 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.281 5.135 -6.623 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.611 5.925 -6.576 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.583 7.014 -5.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.656 6.489 -4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.301 5.991 -3.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 15.228 4.847 -4.466 1.00 0.00 H new ATOM 482 N LYS A 32 7.688 2.671 -3.604 1.00 0.00 N ATOM 483 CA LYS A 32 6.429 2.298 -4.220 1.00 0.00 C ATOM 484 C LYS A 32 5.551 1.672 -3.193 1.00 0.00 C ATOM 485 O LYS A 32 6.045 1.057 -2.251 1.00 0.00 O ATOM 486 CB LYS A 32 6.571 1.379 -5.452 1.00 0.00 C ATOM 487 CG LYS A 32 6.975 -0.078 -5.175 1.00 0.00 C ATOM 488 CD LYS A 32 7.205 -0.853 -6.474 1.00 0.00 C ATOM 489 CE LYS A 32 7.524 -2.339 -6.255 1.00 0.00 C ATOM 490 NZ LYS A 32 6.382 -3.045 -5.623 1.00 0.00 N ATOM 0 H LYS A 32 8.018 2.036 -2.877 1.00 0.00 H new ATOM 0 HA LYS A 32 5.981 3.215 -4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.621 1.374 -5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.311 1.817 -6.122 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.884 -0.097 -4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.196 -0.568 -4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.316 -0.769 -7.100 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.026 -0.391 -7.023 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.761 -2.807 -7.210 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.408 -2.435 -5.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.555 -4.070 -5.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.280 -2.728 -4.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.509 -2.832 -6.147 1.00 0.00 H new HETATM 504 N ABA A 33 4.201 1.762 -3.405 1.00 0.00 N HETATM 505 CA ABA A 33 3.139 1.251 -2.555 1.00 0.00 C HETATM 506 C ABA A 33 3.016 -0.253 -2.697 1.00 0.00 C HETATM 507 O ABA A 33 3.118 -0.788 -3.801 1.00 0.00 O HETATM 508 CB ABA A 33 1.796 1.928 -2.923 1.00 0.00 C HETATM 509 CG ABA A 33 0.611 1.564 -2.022 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.832 1.854 -0.995 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.437 0.489 -2.066 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.281 2.090 -2.363 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.545 1.664 -3.950 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.933 3.009 -2.896 1.00 0.00 H new HETATM 0 HA ABA A 33 3.385 1.481 -1.518 1.00 0.00 H new ATOM 517 N ARG A 34 2.789 -0.960 -1.562 1.00 0.00 N ATOM 518 CA ARG A 34 2.536 -2.387 -1.533 1.00 0.00 C ATOM 519 C ARG A 34 1.311 -2.569 -0.673 1.00 0.00 C ATOM 520 O ARG A 34 0.746 -1.605 -0.157 1.00 0.00 O ATOM 521 CB ARG A 34 3.745 -3.249 -1.061 1.00 0.00 C ATOM 522 CG ARG A 34 3.796 -4.625 -1.763 1.00 0.00 C ATOM 523 CD ARG A 34 4.826 -5.603 -1.173 1.00 0.00 C ATOM 524 NE ARG A 34 4.743 -6.871 -1.984 1.00 0.00 N ATOM 525 CZ ARG A 34 5.114 -8.107 -1.526 1.00 0.00 C ATOM 526 NH1 ARG A 34 5.614 -8.277 -0.269 1.00 0.00 N ATOM 527 NH2 ARG A 34 4.980 -9.189 -2.350 1.00 0.00 N ATOM 0 H ARG A 34 2.781 -0.530 -0.637 1.00 0.00 H new ATOM 0 HA ARG A 34 2.372 -2.755 -2.546 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.671 -2.709 -1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.684 -3.396 0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.808 -5.082 -1.711 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.021 -4.472 -2.818 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.830 -5.180 -1.219 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.612 -5.802 -0.123 1.00 0.00 H new ATOM 0 HE ARG A 34 4.387 -6.804 -2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.718 -7.474 0.351 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.884 -9.207 0.051 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.608 -9.070 -3.292 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.252 -10.116 -2.023 1.00 0.00 H new ATOM 541 N CYS A 35 0.859 -3.838 -0.532 1.00 0.00 N ATOM 542 CA CYS A 35 -0.389 -4.208 0.069 1.00 0.00 C ATOM 543 C CYS A 35 -0.088 -5.497 0.763 1.00 0.00 C ATOM 544 O CYS A 35 0.693 -6.323 0.286 1.00 0.00 O ATOM 545 CB CYS A 35 -1.540 -4.345 -0.969 1.00 0.00 C ATOM 546 SG CYS A 35 -3.145 -3.790 -0.328 1.00 0.00 S ATOM 0 H CYS A 35 1.395 -4.644 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.755 -3.444 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.290 -3.766 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.620 -5.387 -1.279 1.00 0.00 H new ATOM 551 N TYR A 36 -0.709 -5.659 1.946 1.00 0.00 N ATOM 552 CA TYR A 36 -0.448 -6.728 2.883 1.00 0.00 C ATOM 553 C TYR A 36 -1.788 -7.041 3.502 1.00 0.00 C ATOM 554 O TYR A 36 -2.098 -6.599 4.608 1.00 0.00 O ATOM 555 CB TYR A 36 0.581 -6.294 3.969 1.00 0.00 C ATOM 556 CG TYR A 36 1.996 -6.270 3.446 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.681 -7.462 3.158 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.678 -5.051 3.306 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.022 -7.430 2.754 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.017 -5.010 2.908 1.00 0.00 C ATOM 561 CZ TYR A 36 4.696 -6.205 2.642 1.00 0.00 C ATOM 562 OH TYR A 36 6.060 -6.170 2.279 1.00 0.00 O ATOM 0 H TYR A 36 -1.431 -5.016 2.272 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.011 -7.597 2.391 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.317 -5.304 4.340 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.521 -6.978 4.816 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.170 -8.409 3.249 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.158 -4.127 3.510 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.538 -8.351 2.528 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.525 -4.062 2.806 1.00 0.00 H new ATOM 0 HH TYR A 36 6.366 -5.240 2.248 1.00 0.00 H new ATOM 572 N SER A 37 -2.614 -7.834 2.770 1.00 0.00 N ATOM 573 CA SER A 37 -3.912 -8.323 3.183 1.00 0.00 C ATOM 574 C SER A 37 -3.709 -9.720 3.797 1.00 0.00 C ATOM 575 O SER A 37 -3.263 -10.636 3.054 1.00 0.00 O ATOM 576 CB SER A 37 -4.909 -8.391 1.994 1.00 0.00 C ATOM 577 OG SER A 37 -6.216 -8.762 2.417 1.00 0.00 O ATOM 578 OXT SER A 37 -3.987 -9.880 5.015 1.00 0.00 O ATOM 0 H SER A 37 -2.360 -8.152 1.835 1.00 0.00 H new ATOM 0 HA SER A 37 -4.344 -7.637 3.912 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.950 -7.421 1.499 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.548 -9.110 1.258 1.00 0.00 H new ATOM 0 HG SER A 37 -6.815 -8.792 1.642 1.00 0.00 H new TER 584 SER A 37