USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 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 Set 1.1: A 23 THR OG1 : rot 180:sc= 0.345 USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -120:sc= -0.0312 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.23) 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 USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00646) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.15) USER MOD Single : A 21 HIS : no HD1:sc= -0.451 X(o=-0.45,f=-0.12) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0139) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.118 K(o=-0.12,f=-3!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0429) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -2.923 -9.154 -5.841 1.00 0.00 N HETATM 2 CA PCA A 1 -3.444 -8.028 -5.118 1.00 0.00 C HETATM 3 CB PCA A 1 -4.203 -8.662 -3.927 1.00 0.00 C HETATM 4 CG PCA A 1 -3.755 -10.134 -3.856 1.00 0.00 C HETATM 5 CD PCA A 1 -3.142 -10.331 -5.209 1.00 0.00 C HETATM 6 OE PCA A 1 -2.861 -11.436 -5.669 1.00 0.00 O HETATM 7 C PCA A 1 -2.301 -7.113 -4.735 1.00 0.00 C HETATM 8 O PCA A 1 -1.872 -7.067 -3.582 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.704 -9.787 -6.107 1.00 0.00 H new HETATM 0 HA PCA A 1 -4.125 -7.389 -5.681 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.972 -8.141 -2.998 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -5.281 -8.591 -4.072 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -3.038 -10.305 -3.053 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -4.593 -10.809 -3.684 1.00 0.00 H new ATOM 15 N PHE A 2 -1.772 -6.382 -5.752 1.00 0.00 N ATOM 16 CA PHE A 2 -0.585 -5.555 -5.682 1.00 0.00 C ATOM 17 C PHE A 2 -0.983 -4.172 -6.140 1.00 0.00 C ATOM 18 O PHE A 2 -2.026 -3.991 -6.768 1.00 0.00 O ATOM 19 CB PHE A 2 0.555 -6.077 -6.610 1.00 0.00 C ATOM 20 CG PHE A 2 0.732 -7.571 -6.483 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.217 -8.155 -5.299 1.00 0.00 C ATOM 22 CD2 PHE A 2 0.369 -8.407 -7.554 1.00 0.00 C ATOM 23 CE1 PHE A 2 1.320 -9.548 -5.186 1.00 0.00 C ATOM 24 CE2 PHE A 2 0.474 -9.797 -7.445 1.00 0.00 C ATOM 25 CZ PHE A 2 0.946 -10.369 -6.257 1.00 0.00 C ATOM 0 H PHE A 2 -2.199 -6.368 -6.678 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.205 -5.566 -4.661 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.327 -5.823 -7.645 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.489 -5.576 -6.357 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.512 -7.526 -4.472 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.005 -7.970 -8.472 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.688 -9.989 -4.272 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.192 -10.428 -8.275 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.021 -11.443 -6.167 1.00 0.00 H new ATOM 35 N THR A 3 -0.121 -3.163 -5.848 1.00 0.00 N ATOM 36 CA THR A 3 -0.266 -1.778 -6.256 1.00 0.00 C ATOM 37 C THR A 3 1.022 -1.402 -6.968 1.00 0.00 C ATOM 38 O THR A 3 2.010 -2.135 -6.921 1.00 0.00 O ATOM 39 CB THR A 3 -0.548 -0.849 -5.073 1.00 0.00 C ATOM 40 OG1 THR A 3 0.247 -1.169 -3.945 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.019 -0.957 -4.645 1.00 0.00 C ATOM 0 H THR A 3 0.723 -3.320 -5.298 1.00 0.00 H new ATOM 0 HA THR A 3 -1.126 -1.665 -6.916 1.00 0.00 H new ATOM 0 HB THR A 3 -0.311 0.160 -5.410 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.334 -1.398 -3.190 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.203 -0.290 -3.803 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.662 -0.675 -5.479 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.238 -1.983 -4.350 1.00 0.00 H new ATOM 49 N ASN A 4 1.022 -0.222 -7.644 1.00 0.00 N ATOM 50 CA ASN A 4 2.157 0.320 -8.353 1.00 0.00 C ATOM 51 C ASN A 4 2.028 1.828 -8.310 1.00 0.00 C ATOM 52 O ASN A 4 2.053 2.504 -9.337 1.00 0.00 O ATOM 53 CB ASN A 4 2.317 -0.244 -9.805 1.00 0.00 C ATOM 54 CG ASN A 4 1.000 -0.309 -10.611 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.483 0.715 -11.072 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.466 -1.556 -10.790 1.00 0.00 N ATOM 0 H ASN A 4 0.198 0.376 -7.697 1.00 0.00 H new ATOM 0 HA ASN A 4 3.080 0.008 -7.864 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.031 0.377 -10.347 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.744 -1.245 -9.748 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.396 -1.670 -11.324 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.930 -2.372 -10.390 1.00 0.00 H new ATOM 63 N VAL A 5 1.914 2.392 -7.073 1.00 0.00 N ATOM 64 CA VAL A 5 1.846 3.822 -6.778 1.00 0.00 C ATOM 65 C VAL A 5 3.221 4.217 -6.265 1.00 0.00 C ATOM 66 O VAL A 5 4.168 3.450 -6.404 1.00 0.00 O ATOM 67 CB VAL A 5 0.707 4.166 -5.803 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.232 5.624 -6.011 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.472 3.203 -6.052 1.00 0.00 C ATOM 0 H VAL A 5 1.866 1.822 -6.229 1.00 0.00 H new ATOM 0 HA VAL A 5 1.601 4.396 -7.671 1.00 0.00 H new ATOM 0 HB VAL A 5 1.071 4.062 -4.781 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.574 5.847 -5.312 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.064 6.306 -5.836 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.129 5.747 -7.032 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.285 3.438 -5.366 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.821 3.313 -7.079 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.144 2.176 -5.888 1.00 0.00 H new ATOM 79 N SER A 6 3.372 5.426 -5.666 1.00 0.00 N ATOM 80 CA SER A 6 4.580 5.892 -5.007 1.00 0.00 C ATOM 81 C SER A 6 4.296 6.043 -3.532 1.00 0.00 C ATOM 82 O SER A 6 3.266 6.593 -3.144 1.00 0.00 O ATOM 83 CB SER A 6 5.169 7.196 -5.616 1.00 0.00 C ATOM 84 OG SER A 6 4.182 8.195 -5.855 1.00 0.00 O ATOM 0 H SER A 6 2.619 6.114 -5.638 1.00 0.00 H new ATOM 0 HA SER A 6 5.356 5.144 -5.167 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.926 7.596 -4.941 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.671 6.958 -6.554 1.00 0.00 H new ATOM 0 HG SER A 6 4.608 8.991 -6.235 1.00 0.00 H new ATOM 90 N CYS A 7 5.235 5.545 -2.685 1.00 0.00 N ATOM 91 CA CYS A 7 5.107 5.638 -1.232 1.00 0.00 C ATOM 92 C CYS A 7 6.465 5.915 -0.642 1.00 0.00 C ATOM 93 O CYS A 7 7.496 5.505 -1.169 1.00 0.00 O ATOM 94 CB CYS A 7 4.420 4.395 -0.604 1.00 0.00 C ATOM 95 SG CYS A 7 4.325 4.292 1.231 1.00 0.00 S ATOM 0 H CYS A 7 6.085 5.077 -2.998 1.00 0.00 H new ATOM 0 HA CYS A 7 4.441 6.467 -0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.403 4.343 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.944 3.508 -0.961 1.00 0.00 H new ATOM 100 N THR A 8 6.451 6.619 0.524 1.00 0.00 N ATOM 101 CA THR A 8 7.597 6.929 1.361 1.00 0.00 C ATOM 102 C THR A 8 7.245 6.536 2.789 1.00 0.00 C ATOM 103 O THR A 8 8.034 5.871 3.459 1.00 0.00 O ATOM 104 CB THR A 8 8.079 8.386 1.256 1.00 0.00 C ATOM 105 OG1 THR A 8 7.011 9.328 1.344 1.00 0.00 O ATOM 106 CG2 THR A 8 8.812 8.575 -0.092 1.00 0.00 C ATOM 0 H THR A 8 5.584 6.996 0.907 1.00 0.00 H new ATOM 0 HA THR A 8 8.452 6.354 1.006 1.00 0.00 H new ATOM 0 HB THR A 8 8.746 8.573 2.098 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.370 10.237 1.274 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.158 9.605 -0.177 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.667 7.900 -0.139 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.129 8.353 -0.912 1.00 0.00 H new ATOM 114 N THR A 9 6.042 6.955 3.283 1.00 0.00 N ATOM 115 CA THR A 9 5.546 6.752 4.640 1.00 0.00 C ATOM 116 C THR A 9 4.439 5.717 4.620 1.00 0.00 C ATOM 117 O THR A 9 3.522 5.799 3.804 1.00 0.00 O ATOM 118 CB THR A 9 5.047 8.049 5.297 1.00 0.00 C ATOM 119 OG1 THR A 9 4.199 8.818 4.445 1.00 0.00 O ATOM 120 CG2 THR A 9 6.269 8.906 5.670 1.00 0.00 C ATOM 0 H THR A 9 5.376 7.465 2.703 1.00 0.00 H new ATOM 0 HA THR A 9 6.383 6.401 5.244 1.00 0.00 H new ATOM 0 HB THR A 9 4.460 7.767 6.171 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.911 9.628 4.915 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.935 9.832 6.138 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.901 8.355 6.366 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.838 9.139 4.770 1.00 0.00 H new ATOM 128 N SER A 10 4.494 4.738 5.570 1.00 0.00 N ATOM 129 CA SER A 10 3.540 3.646 5.749 1.00 0.00 C ATOM 130 C SER A 10 2.413 4.063 6.687 1.00 0.00 C ATOM 131 O SER A 10 2.308 3.613 7.827 1.00 0.00 O ATOM 132 CB SER A 10 4.230 2.317 6.192 1.00 0.00 C ATOM 133 OG SER A 10 5.085 2.478 7.321 1.00 0.00 O ATOM 0 H SER A 10 5.248 4.704 6.256 1.00 0.00 H new ATOM 0 HA SER A 10 3.095 3.433 4.777 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.464 1.578 6.427 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.810 1.921 5.359 1.00 0.00 H new ATOM 0 HG SER A 10 5.487 1.615 7.553 1.00 0.00 H new ATOM 139 N LYS A 11 1.542 4.950 6.148 1.00 0.00 N ATOM 140 CA LYS A 11 0.363 5.514 6.759 1.00 0.00 C ATOM 141 C LYS A 11 -0.413 6.207 5.658 1.00 0.00 C ATOM 142 O LYS A 11 -1.643 6.204 5.678 1.00 0.00 O ATOM 143 CB LYS A 11 0.604 6.452 7.980 1.00 0.00 C ATOM 144 CG LYS A 11 1.162 7.862 7.703 1.00 0.00 C ATOM 145 CD LYS A 11 1.409 8.667 8.991 1.00 0.00 C ATOM 146 CE LYS A 11 1.454 10.185 8.768 1.00 0.00 C ATOM 147 NZ LYS A 11 2.534 10.570 7.831 1.00 0.00 N ATOM 0 H LYS A 11 1.676 5.303 5.200 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.200 4.696 7.208 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.343 6.564 8.508 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.291 5.947 8.660 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.096 7.776 7.149 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.463 8.406 7.068 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.622 8.437 9.710 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.351 8.345 9.435 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.495 10.524 8.376 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.604 10.689 9.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.566 11.606 7.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.446 10.224 8.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.350 10.150 6.897 1.00 0.00 H new ATOM 161 N GLU A 12 0.307 6.819 4.660 1.00 0.00 N ATOM 162 CA GLU A 12 -0.172 7.548 3.490 1.00 0.00 C ATOM 163 C GLU A 12 -0.991 6.738 2.487 1.00 0.00 C ATOM 164 O GLU A 12 -1.990 7.217 1.952 1.00 0.00 O ATOM 165 CB GLU A 12 1.056 8.173 2.758 1.00 0.00 C ATOM 166 CG GLU A 12 0.836 9.579 2.162 1.00 0.00 C ATOM 167 CD GLU A 12 0.016 9.539 0.873 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.482 8.896 -0.106 1.00 0.00 O ATOM 169 OE2 GLU A 12 -1.084 10.153 0.850 1.00 0.00 O ATOM 0 H GLU A 12 1.327 6.798 4.680 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.862 8.298 3.876 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.888 8.223 3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.357 7.501 1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.328 10.206 2.894 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.802 10.042 1.961 1.00 0.00 H new HETATM 176 N ABA A 13 -0.543 5.483 2.212 1.00 0.00 N HETATM 177 CA ABA A 13 -1.028 4.608 1.157 1.00 0.00 C HETATM 178 C ABA A 13 -1.894 3.483 1.694 1.00 0.00 C HETATM 179 O ABA A 13 -1.932 2.384 1.140 1.00 0.00 O HETATM 180 CB ABA A 13 0.164 4.078 0.334 1.00 0.00 C HETATM 181 CG ABA A 13 1.231 3.314 1.128 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.777 2.445 1.604 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.653 3.967 1.892 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.022 2.987 0.453 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.642 4.922 -0.164 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.220 3.422 -0.448 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.674 5.190 0.499 1.00 0.00 H new ATOM 189 N TRP A 14 -2.641 3.762 2.799 1.00 0.00 N ATOM 190 CA TRP A 14 -3.579 2.872 3.473 1.00 0.00 C ATOM 191 C TRP A 14 -4.997 2.984 2.927 1.00 0.00 C ATOM 192 O TRP A 14 -5.794 2.066 3.111 1.00 0.00 O ATOM 193 CB TRP A 14 -3.573 3.084 5.018 1.00 0.00 C ATOM 194 CG TRP A 14 -2.315 2.552 5.692 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.021 2.594 5.251 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.309 1.716 6.867 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.223 1.811 6.035 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.990 1.237 7.018 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.321 1.320 7.738 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.671 0.317 8.007 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.003 0.370 8.722 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.702 -0.141 8.836 1.00 0.00 C ATOM 0 H TRP A 14 -2.588 4.673 3.256 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.229 1.861 3.263 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.670 4.148 5.233 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.444 2.591 5.449 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.678 3.166 4.402 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.780 1.675 5.910 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.317 1.730 7.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.342 -0.035 8.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.771 0.028 9.400 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.492 -0.900 9.575 1.00 0.00 H new ATOM 213 N SER A 15 -5.332 4.106 2.216 1.00 0.00 N ATOM 214 CA SER A 15 -6.574 4.351 1.495 1.00 0.00 C ATOM 215 C SER A 15 -6.475 3.871 0.050 1.00 0.00 C ATOM 216 O SER A 15 -7.430 3.975 -0.717 1.00 0.00 O ATOM 217 CB SER A 15 -7.002 5.850 1.572 1.00 0.00 C ATOM 218 OG SER A 15 -5.979 6.747 1.143 1.00 0.00 O ATOM 0 H SER A 15 -4.689 4.894 2.142 1.00 0.00 H new ATOM 0 HA SER A 15 -7.356 3.770 1.985 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.890 6.000 0.958 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.280 6.090 2.598 1.00 0.00 H new ATOM 0 HG SER A 15 -6.303 7.669 1.211 1.00 0.00 H new ATOM 224 N VAL A 16 -5.282 3.323 -0.321 1.00 0.00 N ATOM 225 CA VAL A 16 -4.915 2.799 -1.626 1.00 0.00 C ATOM 226 C VAL A 16 -5.147 1.293 -1.644 1.00 0.00 C ATOM 227 O VAL A 16 -5.541 0.746 -2.670 1.00 0.00 O ATOM 228 CB VAL A 16 -3.469 3.154 -1.984 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.071 2.653 -3.390 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.306 4.688 -1.910 1.00 0.00 C ATOM 0 H VAL A 16 -4.514 3.241 0.345 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.544 3.261 -2.387 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.810 2.658 -1.271 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.037 2.930 -3.596 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.171 1.568 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.723 3.107 -4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.280 4.958 -2.163 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.990 5.161 -2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.533 5.030 -0.900 1.00 0.00 H new ATOM 240 N CYS A 17 -4.950 0.594 -0.482 1.00 0.00 N ATOM 241 CA CYS A 17 -5.301 -0.812 -0.254 1.00 0.00 C ATOM 242 C CYS A 17 -6.780 -1.016 0.076 1.00 0.00 C ATOM 243 O CYS A 17 -7.275 -2.140 0.031 1.00 0.00 O ATOM 244 CB CYS A 17 -4.463 -1.409 0.917 1.00 0.00 C ATOM 245 SG CYS A 17 -2.814 -1.970 0.404 1.00 0.00 S ATOM 0 H CYS A 17 -4.526 1.026 0.339 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.081 -1.323 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.357 -0.657 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.006 -2.248 1.353 1.00 0.00 H new ATOM 250 N GLN A 18 -7.512 0.081 0.421 1.00 0.00 N ATOM 251 CA GLN A 18 -8.894 0.106 0.860 1.00 0.00 C ATOM 252 C GLN A 18 -9.854 0.202 -0.300 1.00 0.00 C ATOM 253 O GLN A 18 -10.755 -0.621 -0.447 1.00 0.00 O ATOM 254 CB GLN A 18 -9.090 1.306 1.820 1.00 0.00 C ATOM 255 CG GLN A 18 -10.226 1.147 2.839 1.00 0.00 C ATOM 256 CD GLN A 18 -11.613 1.373 2.224 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.887 2.442 1.665 1.00 0.00 O ATOM 258 NE2 GLN A 18 -12.498 0.337 2.341 1.00 0.00 N ATOM 0 H GLN A 18 -7.107 1.017 0.390 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.111 -0.830 1.375 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.159 1.474 2.361 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.279 2.200 1.225 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.184 0.147 3.270 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.076 1.853 3.656 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.217 -0.523 2.813 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -13.439 0.424 1.956 1.00 0.00 H new ATOM 267 N ARG A 19 -9.656 1.246 -1.148 1.00 0.00 N ATOM 268 CA ARG A 19 -10.469 1.593 -2.308 1.00 0.00 C ATOM 269 C ARG A 19 -10.194 0.754 -3.548 1.00 0.00 C ATOM 270 O ARG A 19 -10.989 0.764 -4.486 1.00 0.00 O ATOM 271 CB ARG A 19 -10.366 3.087 -2.667 1.00 0.00 C ATOM 272 CG ARG A 19 -11.006 3.978 -1.598 1.00 0.00 C ATOM 273 CD ARG A 19 -11.198 5.395 -2.144 1.00 0.00 C ATOM 274 NE ARG A 19 -12.463 5.949 -1.568 1.00 0.00 N ATOM 275 CZ ARG A 19 -12.950 7.193 -1.870 1.00 0.00 C ATOM 276 NH1 ARG A 19 -12.220 8.063 -2.628 1.00 0.00 N ATOM 277 NH2 ARG A 19 -14.185 7.558 -1.421 1.00 0.00 N ATOM 0 H ARG A 19 -8.878 1.893 -1.019 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.486 1.364 -1.989 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.318 3.360 -2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.853 3.264 -3.626 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.967 3.563 -1.295 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.375 4.004 -0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.350 6.025 -1.875 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.251 5.379 -3.233 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.991 5.369 -0.916 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.301 7.789 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.594 8.987 -2.846 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.739 6.906 -0.865 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.555 8.483 -1.641 1.00 0.00 H new ATOM 291 N LEU A 20 -9.061 -0.006 -3.565 1.00 0.00 N ATOM 292 CA LEU A 20 -8.686 -0.958 -4.593 1.00 0.00 C ATOM 293 C LEU A 20 -9.228 -2.337 -4.267 1.00 0.00 C ATOM 294 O LEU A 20 -9.820 -2.990 -5.127 1.00 0.00 O ATOM 295 CB LEU A 20 -7.148 -0.985 -4.782 1.00 0.00 C ATOM 296 CG LEU A 20 -6.604 -1.942 -5.870 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.226 -1.725 -7.264 1.00 0.00 C ATOM 298 CD2 LEU A 20 -5.071 -1.868 -5.951 1.00 0.00 C ATOM 0 H LEU A 20 -8.369 0.049 -2.818 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.129 -0.640 -5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.815 0.026 -5.019 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.692 -1.256 -3.830 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.904 -2.942 -5.556 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.793 -2.434 -7.970 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.304 -1.880 -7.210 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.022 -0.708 -7.599 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.714 -2.550 -6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.768 -0.850 -6.198 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.642 -2.151 -4.990 1.00 0.00 H new ATOM 310 N HIS A 21 -9.024 -2.809 -3.006 1.00 0.00 N ATOM 311 CA HIS A 21 -9.428 -4.115 -2.534 1.00 0.00 C ATOM 312 C HIS A 21 -10.460 -3.884 -1.457 1.00 0.00 C ATOM 313 O HIS A 21 -11.543 -3.370 -1.736 1.00 0.00 O ATOM 314 CB HIS A 21 -8.214 -4.937 -2.028 1.00 0.00 C ATOM 315 CG HIS A 21 -7.196 -5.158 -3.111 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.323 -6.083 -4.124 1.00 0.00 N ATOM 317 CD2 HIS A 21 -6.024 -4.508 -3.347 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.225 -5.955 -4.909 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.406 -5.015 -4.476 1.00 0.00 N ATOM 0 H HIS A 21 -8.558 -2.256 -2.287 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.856 -4.710 -3.341 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.747 -4.417 -1.191 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.559 -5.900 -1.652 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.631 -3.708 -2.738 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.041 -6.554 -5.789 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.516 -4.727 -4.883 1.00 0.00 H new ATOM 327 N ASN A 22 -10.130 -4.271 -0.202 1.00 0.00 N ATOM 328 CA ASN A 22 -11.005 -4.192 0.951 1.00 0.00 C ATOM 329 C ASN A 22 -10.186 -4.585 2.160 1.00 0.00 C ATOM 330 O ASN A 22 -10.525 -5.527 2.873 1.00 0.00 O ATOM 331 CB ASN A 22 -12.342 -5.026 0.861 1.00 0.00 C ATOM 332 CG ASN A 22 -12.179 -6.509 0.444 1.00 0.00 C ATOM 333 OD1 ASN A 22 -11.832 -6.817 -0.701 1.00 0.00 O ATOM 334 ND2 ASN A 22 -12.468 -7.439 1.406 1.00 0.00 N ATOM 0 H ASN A 22 -9.213 -4.657 0.024 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.368 -3.166 1.015 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.836 -4.992 1.832 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.006 -4.538 0.148 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.401 -8.434 1.190 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.751 -7.137 2.338 1.00 0.00 H new ATOM 341 N THR A 23 -9.071 -3.855 2.429 1.00 0.00 N ATOM 342 CA THR A 23 -8.215 -4.120 3.571 1.00 0.00 C ATOM 343 C THR A 23 -7.716 -2.770 4.034 1.00 0.00 C ATOM 344 O THR A 23 -8.069 -1.734 3.476 1.00 0.00 O ATOM 345 CB THR A 23 -7.123 -5.166 3.270 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.626 -5.787 4.446 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.938 -4.632 2.442 1.00 0.00 C ATOM 0 H THR A 23 -8.759 -3.074 1.851 1.00 0.00 H new ATOM 0 HA THR A 23 -8.756 -4.599 4.387 1.00 0.00 H new ATOM 0 HB THR A 23 -7.640 -5.905 2.658 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.939 -6.442 4.204 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.218 -5.434 2.278 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.301 -4.267 1.481 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.456 -3.817 2.981 1.00 0.00 H new ATOM 355 N SER A 24 -6.869 -2.766 5.092 1.00 0.00 N ATOM 356 CA SER A 24 -6.263 -1.587 5.674 1.00 0.00 C ATOM 357 C SER A 24 -4.780 -1.839 5.777 1.00 0.00 C ATOM 358 O SER A 24 -4.008 -0.905 5.973 1.00 0.00 O ATOM 359 CB SER A 24 -6.822 -1.241 7.082 1.00 0.00 C ATOM 360 OG SER A 24 -8.216 -0.974 7.017 1.00 0.00 O ATOM 0 H SER A 24 -6.592 -3.625 5.566 1.00 0.00 H new ATOM 0 HA SER A 24 -6.493 -0.736 5.032 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.637 -2.069 7.766 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.299 -0.373 7.483 1.00 0.00 H new ATOM 0 HG SER A 24 -8.550 -0.760 7.913 1.00 0.00 H new ATOM 366 N ARG A 25 -4.332 -3.125 5.648 1.00 0.00 N ATOM 367 CA ARG A 25 -2.986 -3.587 5.916 1.00 0.00 C ATOM 368 C ARG A 25 -2.239 -3.585 4.607 1.00 0.00 C ATOM 369 O ARG A 25 -2.656 -4.176 3.612 1.00 0.00 O ATOM 370 CB ARG A 25 -2.924 -5.001 6.560 1.00 0.00 C ATOM 371 CG ARG A 25 -3.450 -5.097 8.011 1.00 0.00 C ATOM 372 CD ARG A 25 -4.972 -4.975 8.211 1.00 0.00 C ATOM 373 NE ARG A 25 -5.669 -5.957 7.302 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.205 -7.150 7.712 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.224 -7.505 9.028 1.00 0.00 N ATOM 376 NH2 ARG A 25 -6.728 -8.006 6.784 1.00 0.00 N ATOM 0 H ARG A 25 -4.947 -3.879 5.340 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.536 -2.914 6.646 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.497 -5.689 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.889 -5.343 6.544 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.129 -6.053 8.425 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.967 -4.316 8.599 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.232 -5.175 9.251 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.300 -3.959 7.990 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.747 -5.716 6.314 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.834 -6.877 9.731 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.628 -8.398 9.310 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.717 -7.755 5.795 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.129 -8.896 7.080 1.00 0.00 H new ATOM 390 N GLY A 26 -1.120 -2.842 4.624 1.00 0.00 N ATOM 391 CA GLY A 26 -0.334 -2.509 3.469 1.00 0.00 C ATOM 392 C GLY A 26 0.682 -1.548 3.972 1.00 0.00 C ATOM 393 O GLY A 26 0.420 -0.786 4.898 1.00 0.00 O ATOM 0 H GLY A 26 -0.740 -2.451 5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.136 -3.394 3.040 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.948 -2.063 2.686 1.00 0.00 H new ATOM 397 N LYS A 27 1.900 -1.585 3.380 1.00 0.00 N ATOM 398 CA LYS A 27 3.041 -0.787 3.772 1.00 0.00 C ATOM 399 C LYS A 27 3.604 -0.297 2.465 1.00 0.00 C ATOM 400 O LYS A 27 2.875 -0.157 1.484 1.00 0.00 O ATOM 401 CB LYS A 27 4.110 -1.591 4.579 1.00 0.00 C ATOM 402 CG LYS A 27 3.538 -2.359 5.784 1.00 0.00 C ATOM 403 CD LYS A 27 4.591 -3.185 6.538 1.00 0.00 C ATOM 404 CE LYS A 27 3.976 -4.224 7.488 1.00 0.00 C ATOM 405 NZ LYS A 27 3.121 -3.583 8.515 1.00 0.00 N ATOM 0 H LYS A 27 2.101 -2.199 2.591 1.00 0.00 H new ATOM 0 HA LYS A 27 2.749 0.017 4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.599 -2.298 3.909 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.878 -0.902 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.082 -1.649 6.474 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.745 -3.023 5.439 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.229 -3.695 5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.230 -2.512 7.110 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.384 -4.938 6.914 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.771 -4.788 7.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.790 -4.302 9.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.670 -2.860 9.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.302 -3.137 8.055 1.00 0.00 H new ATOM 419 N CYS A 28 4.932 -0.049 2.422 1.00 0.00 N ATOM 420 CA CYS A 28 5.658 0.198 1.201 1.00 0.00 C ATOM 421 C CYS A 28 7.094 -0.171 1.421 1.00 0.00 C ATOM 422 O CYS A 28 7.502 -0.509 2.532 1.00 0.00 O ATOM 423 CB CYS A 28 5.482 1.649 0.686 1.00 0.00 C ATOM 424 SG CYS A 28 5.826 3.048 1.786 1.00 0.00 S ATOM 0 H CYS A 28 5.518 -0.019 3.256 1.00 0.00 H new ATOM 0 HA CYS A 28 5.248 -0.425 0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.120 1.761 -0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.451 1.750 0.346 1.00 0.00 H new ATOM 429 N MET A 29 7.906 -0.092 0.326 1.00 0.00 N ATOM 430 CA MET A 29 9.330 -0.353 0.294 1.00 0.00 C ATOM 431 C MET A 29 10.031 0.986 0.355 1.00 0.00 C ATOM 432 O MET A 29 9.810 1.758 1.288 1.00 0.00 O ATOM 433 CB MET A 29 9.696 -1.265 -0.915 1.00 0.00 C ATOM 434 CG MET A 29 10.813 -2.291 -0.621 1.00 0.00 C ATOM 435 SD MET A 29 12.510 -1.629 -0.580 1.00 0.00 S ATOM 436 CE MET A 29 13.228 -2.996 0.372 1.00 0.00 C ATOM 0 H MET A 29 7.542 0.170 -0.590 1.00 0.00 H new ATOM 0 HA MET A 29 9.673 -0.931 1.152 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.802 -1.800 -1.235 1.00 0.00 H new ATOM 0 HB3 MET A 29 10.007 -0.636 -1.749 1.00 0.00 H new ATOM 0 HG2 MET A 29 10.604 -2.762 0.340 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.768 -3.075 -1.377 1.00 0.00 H new ATOM 0 HE1 MET A 29 14.291 -2.812 0.528 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.727 -3.070 1.337 1.00 0.00 H new ATOM 0 HE3 MET A 29 13.098 -3.929 -0.177 1.00 0.00 H new ATOM 446 N ASN A 30 10.896 1.305 -0.638 1.00 0.00 N ATOM 447 CA ASN A 30 11.633 2.552 -0.754 1.00 0.00 C ATOM 448 C ASN A 30 10.845 3.664 -1.430 1.00 0.00 C ATOM 449 O ASN A 30 10.921 4.821 -1.019 1.00 0.00 O ATOM 450 CB ASN A 30 13.055 2.349 -1.380 1.00 0.00 C ATOM 451 CG ASN A 30 13.110 1.491 -2.666 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.129 1.288 -3.390 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.344 0.964 -2.946 1.00 0.00 N ATOM 0 H ASN A 30 11.096 0.662 -1.404 1.00 0.00 H new ATOM 0 HA ASN A 30 11.790 2.896 0.268 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.476 3.329 -1.602 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.698 1.888 -0.631 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.475 0.383 -3.774 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.132 1.152 -2.326 1.00 0.00 H new ATOM 460 N LYS A 31 10.101 3.317 -2.509 1.00 0.00 N ATOM 461 CA LYS A 31 9.559 4.264 -3.462 1.00 0.00 C ATOM 462 C LYS A 31 8.213 3.869 -4.006 1.00 0.00 C ATOM 463 O LYS A 31 7.687 4.623 -4.823 1.00 0.00 O ATOM 464 CB LYS A 31 10.505 4.440 -4.687 1.00 0.00 C ATOM 465 CG LYS A 31 11.723 5.333 -4.409 1.00 0.00 C ATOM 466 CD LYS A 31 11.397 6.809 -4.117 1.00 0.00 C ATOM 467 CE LYS A 31 10.745 7.553 -5.293 1.00 0.00 C ATOM 468 NZ LYS A 31 10.512 8.976 -4.960 1.00 0.00 N ATOM 0 H LYS A 31 9.868 2.348 -2.728 1.00 0.00 H new ATOM 0 HA LYS A 31 9.459 5.191 -2.897 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.852 3.458 -5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.937 4.865 -5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.269 4.923 -3.559 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.391 5.288 -5.269 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.731 6.859 -3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.316 7.325 -3.840 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.386 7.482 -6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.799 7.077 -5.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.071 9.455 -5.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.882 9.041 -4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.419 9.434 -4.739 1.00 0.00 H new ATOM 482 N LYS A 32 7.610 2.708 -3.639 1.00 0.00 N ATOM 483 CA LYS A 32 6.361 2.304 -4.245 1.00 0.00 C ATOM 484 C LYS A 32 5.525 1.608 -3.231 1.00 0.00 C ATOM 485 O LYS A 32 6.061 0.973 -2.325 1.00 0.00 O ATOM 486 CB LYS A 32 6.527 1.456 -5.518 1.00 0.00 C ATOM 487 CG LYS A 32 7.082 0.037 -5.327 1.00 0.00 C ATOM 488 CD LYS A 32 7.465 -0.588 -6.673 1.00 0.00 C ATOM 489 CE LYS A 32 8.006 -2.020 -6.564 1.00 0.00 C ATOM 490 NZ LYS A 32 9.249 -2.065 -5.759 1.00 0.00 N ATOM 0 H LYS A 32 7.977 2.063 -2.939 1.00 0.00 H new ATOM 0 HA LYS A 32 5.859 3.211 -4.581 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.556 1.380 -6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.186 1.991 -6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.955 0.069 -4.675 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.337 -0.585 -4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.590 -0.589 -7.323 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.217 0.038 -7.152 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.252 -2.662 -6.109 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.201 -2.414 -7.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.646 -3.026 -5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.940 -1.393 -6.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.034 -1.808 -4.774 1.00 0.00 H new HETATM 504 N ABA A 33 4.168 1.663 -3.401 1.00 0.00 N HETATM 505 CA ABA A 33 3.151 1.139 -2.507 1.00 0.00 C HETATM 506 C ABA A 33 3.057 -0.371 -2.621 1.00 0.00 C HETATM 507 O ABA A 33 3.278 -0.936 -3.693 1.00 0.00 O HETATM 508 CB ABA A 33 1.787 1.805 -2.813 1.00 0.00 C HETATM 509 CG ABA A 33 0.643 1.403 -1.878 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.898 1.674 -0.854 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.484 0.326 -1.940 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.269 1.922 -2.174 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.502 1.560 -3.836 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.910 2.887 -2.767 1.00 0.00 H new HETATM 0 HA ABA A 33 3.431 1.375 -1.480 1.00 0.00 H new ATOM 517 N ARG A 34 2.728 -1.043 -1.493 1.00 0.00 N ATOM 518 CA ARG A 34 2.598 -2.477 -1.402 1.00 0.00 C ATOM 519 C ARG A 34 1.341 -2.727 -0.610 1.00 0.00 C ATOM 520 O ARG A 34 0.748 -1.800 -0.061 1.00 0.00 O ATOM 521 CB ARG A 34 3.860 -3.121 -0.762 1.00 0.00 C ATOM 522 CG ARG A 34 4.214 -4.525 -1.290 1.00 0.00 C ATOM 523 CD ARG A 34 4.510 -4.536 -2.802 1.00 0.00 C ATOM 524 NE ARG A 34 5.087 -5.867 -3.207 1.00 0.00 N ATOM 525 CZ ARG A 34 6.431 -6.127 -3.282 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.353 -5.178 -2.948 1.00 0.00 N ATOM 527 NH2 ARG A 34 6.855 -7.357 -3.697 1.00 0.00 N ATOM 0 H ARG A 34 2.545 -0.569 -0.608 1.00 0.00 H new ATOM 0 HA ARG A 34 2.522 -2.942 -2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.711 -2.461 -0.930 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.711 -3.182 0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.083 -4.902 -0.751 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.389 -5.206 -1.081 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.594 -4.343 -3.361 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.209 -3.737 -3.049 1.00 0.00 H new ATOM 0 HE ARG A 34 4.439 -6.620 -3.439 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.046 -4.257 -2.636 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.349 -5.390 -3.010 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.174 -8.073 -3.948 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.853 -7.559 -3.756 1.00 0.00 H new ATOM 541 N CYS A 35 0.890 -4.005 -0.556 1.00 0.00 N ATOM 542 CA CYS A 35 -0.346 -4.396 0.074 1.00 0.00 C ATOM 543 C CYS A 35 -0.070 -5.743 0.671 1.00 0.00 C ATOM 544 O CYS A 35 0.628 -6.575 0.092 1.00 0.00 O ATOM 545 CB CYS A 35 -1.562 -4.399 -0.894 1.00 0.00 C ATOM 546 SG CYS A 35 -3.121 -3.928 -0.077 1.00 0.00 S ATOM 0 H CYS A 35 1.401 -4.788 -0.963 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.644 -3.673 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.367 -3.711 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.671 -5.393 -1.329 1.00 0.00 H new ATOM 551 N TYR A 36 -0.601 -5.944 1.894 1.00 0.00 N ATOM 552 CA TYR A 36 -0.208 -6.995 2.808 1.00 0.00 C ATOM 553 C TYR A 36 -1.459 -7.470 3.492 1.00 0.00 C ATOM 554 O TYR A 36 -1.642 -7.277 4.692 1.00 0.00 O ATOM 555 CB TYR A 36 0.808 -6.457 3.858 1.00 0.00 C ATOM 556 CG TYR A 36 2.184 -6.340 3.262 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.886 -7.480 2.839 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.791 -5.083 3.128 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.171 -7.361 2.291 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.069 -4.955 2.578 1.00 0.00 C ATOM 561 CZ TYR A 36 4.764 -6.096 2.159 1.00 0.00 C ATOM 562 OH TYR A 36 6.057 -5.971 1.605 1.00 0.00 O ATOM 0 H TYR A 36 -1.340 -5.349 2.270 1.00 0.00 H new ATOM 0 HA TYR A 36 0.279 -7.809 2.271 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.480 -5.483 4.221 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.836 -7.125 4.719 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.433 -8.456 2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.262 -4.200 3.455 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.705 -8.243 1.970 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.520 -3.979 2.476 1.00 0.00 H new ATOM 0 HH TYR A 36 6.315 -5.026 1.586 1.00 0.00 H new ATOM 572 N SER A 37 -2.353 -8.124 2.713 1.00 0.00 N ATOM 573 CA SER A 37 -3.616 -8.662 3.175 1.00 0.00 C ATOM 574 C SER A 37 -3.393 -10.127 3.586 1.00 0.00 C ATOM 575 O SER A 37 -3.016 -10.939 2.701 1.00 0.00 O ATOM 576 CB SER A 37 -4.710 -8.582 2.081 1.00 0.00 C ATOM 577 OG SER A 37 -5.991 -8.938 2.592 1.00 0.00 O ATOM 578 OXT SER A 37 -3.592 -10.443 4.790 1.00 0.00 O ATOM 0 H SER A 37 -2.193 -8.287 1.719 1.00 0.00 H new ATOM 0 HA SER A 37 -3.963 -8.070 4.022 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.747 -7.570 1.677 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.450 -9.245 1.256 1.00 0.00 H new ATOM 0 HG SER A 37 -6.658 -8.875 1.876 1.00 0.00 H new TER 584 SER A 37