USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 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= 0.00434 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 -16:sc= 0.167 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.39) 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 52:sc= 0.00246 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.969 X(o=-0.97,f=-0.58) USER MOD Single : A 22 ASN : amide:sc= -0.0552 X(o=-0.055,f=0.17) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.185 K(o=-0.18,f=-1.6) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= -0.0284 (180deg=-0.0542) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.411 -7.465 -4.986 1.00 0.00 N HETATM 2 CA PCA A 1 3.673 -6.238 -5.001 1.00 0.00 C HETATM 3 CB PCA A 1 4.449 -5.355 -6.000 1.00 0.00 C HETATM 4 CG PCA A 1 5.894 -5.877 -5.918 1.00 0.00 C HETATM 5 CD PCA A 1 5.658 -7.293 -5.483 1.00 0.00 C HETATM 6 OE PCA A 1 6.505 -8.179 -5.581 1.00 0.00 O HETATM 7 C PCA A 1 2.224 -6.456 -5.346 1.00 0.00 C HETATM 8 O PCA A 1 1.871 -7.464 -5.956 1.00 0.00 O HETATM 0 H2 PCA A 1 5.404 -7.270 -4.744 1.00 0.00 H new HETATM 0 HA PCA A 1 3.610 -5.755 -4.026 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.048 -5.448 -7.009 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.390 -4.301 -5.730 1.00 0.00 H new HETATM 0 HG2 PCA A 1 6.409 -5.820 -6.877 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.495 -5.319 -5.200 1.00 0.00 H new ATOM 15 N PHE A 2 1.348 -5.497 -4.939 1.00 0.00 N ATOM 16 CA PHE A 2 -0.094 -5.584 -5.099 1.00 0.00 C ATOM 17 C PHE A 2 -0.663 -4.281 -5.591 1.00 0.00 C ATOM 18 O PHE A 2 -1.820 -4.239 -6.009 1.00 0.00 O ATOM 19 CB PHE A 2 -0.818 -6.044 -3.796 1.00 0.00 C ATOM 20 CG PHE A 2 -1.086 -7.527 -3.810 1.00 0.00 C ATOM 21 CD1 PHE A 2 -1.968 -8.065 -4.765 1.00 0.00 C ATOM 22 CD2 PHE A 2 -0.520 -8.385 -2.851 1.00 0.00 C ATOM 23 CE1 PHE A 2 -2.273 -9.431 -4.768 1.00 0.00 C ATOM 24 CE2 PHE A 2 -0.829 -9.751 -2.846 1.00 0.00 C ATOM 25 CZ PHE A 2 -1.704 -10.275 -3.807 1.00 0.00 C ATOM 0 H PHE A 2 1.650 -4.635 -4.485 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.276 -6.352 -5.851 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.207 -5.791 -2.930 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.759 -5.504 -3.691 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.415 -7.417 -5.504 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.159 -7.987 -2.111 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -2.946 -9.833 -5.511 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.393 -10.401 -2.101 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.939 -11.329 -3.806 1.00 0.00 H new ATOM 35 N THR A 3 0.141 -3.188 -5.577 1.00 0.00 N ATOM 36 CA THR A 3 -0.187 -1.919 -6.215 1.00 0.00 C ATOM 37 C THR A 3 1.071 -1.508 -6.974 1.00 0.00 C ATOM 38 O THR A 3 2.074 -2.221 -6.966 1.00 0.00 O ATOM 39 CB THR A 3 -0.785 -0.802 -5.310 1.00 0.00 C ATOM 40 OG1 THR A 3 0.163 -0.063 -4.553 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.850 -1.336 -4.328 1.00 0.00 C ATOM 0 H THR A 3 1.048 -3.179 -5.110 1.00 0.00 H new ATOM 0 HA THR A 3 -1.037 -2.067 -6.881 1.00 0.00 H new ATOM 0 HB THR A 3 -1.234 -0.128 -6.040 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.013 -0.550 -4.529 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.232 -0.514 -3.723 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.670 -1.785 -4.889 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.401 -2.087 -3.678 1.00 0.00 H new ATOM 49 N ASN A 4 1.033 -0.318 -7.628 1.00 0.00 N ATOM 50 CA ASN A 4 2.146 0.253 -8.350 1.00 0.00 C ATOM 51 C ASN A 4 1.991 1.758 -8.318 1.00 0.00 C ATOM 52 O ASN A 4 2.110 2.430 -9.342 1.00 0.00 O ATOM 53 CB ASN A 4 2.283 -0.310 -9.807 1.00 0.00 C ATOM 54 CG ASN A 4 0.952 -0.423 -10.591 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.104 0.476 -10.576 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.792 -1.573 -11.316 1.00 0.00 N ATOM 0 H ASN A 4 0.197 0.266 -7.654 1.00 0.00 H new ATOM 0 HA ASN A 4 3.080 -0.032 -7.865 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.964 0.332 -10.366 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.744 -1.297 -9.758 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.052 -1.712 -11.872 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.517 -2.290 -11.301 1.00 0.00 H new ATOM 63 N VAL A 5 1.752 2.328 -7.100 1.00 0.00 N ATOM 64 CA VAL A 5 1.671 3.765 -6.828 1.00 0.00 C ATOM 65 C VAL A 5 3.030 4.194 -6.291 1.00 0.00 C ATOM 66 O VAL A 5 3.973 3.407 -6.308 1.00 0.00 O ATOM 67 CB VAL A 5 0.516 4.122 -5.878 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.018 5.565 -6.114 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.638 3.128 -6.112 1.00 0.00 C ATOM 0 H VAL A 5 1.608 1.765 -6.262 1.00 0.00 H new ATOM 0 HA VAL A 5 1.442 4.310 -7.744 1.00 0.00 H new ATOM 0 HB VAL A 5 0.873 4.059 -4.850 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.799 5.785 -5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.836 6.265 -5.942 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.335 5.665 -7.140 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.466 3.368 -5.445 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.974 3.197 -7.147 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.292 2.114 -5.910 1.00 0.00 H new ATOM 79 N SER A 6 3.165 5.454 -5.806 1.00 0.00 N ATOM 80 CA SER A 6 4.363 5.999 -5.191 1.00 0.00 C ATOM 81 C SER A 6 4.081 6.236 -3.730 1.00 0.00 C ATOM 82 O SER A 6 3.066 6.829 -3.364 1.00 0.00 O ATOM 83 CB SER A 6 4.891 7.286 -5.887 1.00 0.00 C ATOM 84 OG SER A 6 3.860 8.227 -6.179 1.00 0.00 O ATOM 0 H SER A 6 2.402 6.130 -5.843 1.00 0.00 H new ATOM 0 HA SER A 6 5.166 5.271 -5.309 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.636 7.759 -5.247 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.396 7.010 -6.813 1.00 0.00 H new ATOM 0 HG SER A 6 4.249 9.015 -6.613 1.00 0.00 H new ATOM 90 N CYS A 7 5.011 5.755 -2.871 1.00 0.00 N ATOM 91 CA CYS A 7 4.907 5.874 -1.423 1.00 0.00 C ATOM 92 C CYS A 7 6.254 6.271 -0.855 1.00 0.00 C ATOM 93 O CYS A 7 7.305 6.013 -1.438 1.00 0.00 O ATOM 94 CB CYS A 7 4.316 4.603 -0.772 1.00 0.00 C ATOM 95 SG CYS A 7 4.145 4.628 1.046 1.00 0.00 S ATOM 0 H CYS A 7 5.855 5.273 -3.180 1.00 0.00 H new ATOM 0 HA CYS A 7 4.196 6.663 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.332 4.423 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.945 3.755 -1.045 1.00 0.00 H new ATOM 100 N THR A 8 6.212 6.909 0.347 1.00 0.00 N ATOM 101 CA THR A 8 7.343 7.310 1.166 1.00 0.00 C ATOM 102 C THR A 8 7.165 6.722 2.562 1.00 0.00 C ATOM 103 O THR A 8 8.078 6.082 3.084 1.00 0.00 O ATOM 104 CB THR A 8 7.565 8.831 1.211 1.00 0.00 C ATOM 105 OG1 THR A 8 6.363 9.561 1.457 1.00 0.00 O ATOM 106 CG2 THR A 8 8.158 9.286 -0.140 1.00 0.00 C ATOM 0 H THR A 8 5.323 7.163 0.778 1.00 0.00 H new ATOM 0 HA THR A 8 8.249 6.915 0.706 1.00 0.00 H new ATOM 0 HB THR A 8 8.245 9.038 2.037 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.561 10.521 1.477 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.320 10.364 -0.122 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.108 8.779 -0.310 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.465 9.037 -0.944 1.00 0.00 H new ATOM 114 N THR A 9 5.983 6.958 3.204 1.00 0.00 N ATOM 115 CA THR A 9 5.686 6.651 4.601 1.00 0.00 C ATOM 116 C THR A 9 4.709 5.497 4.697 1.00 0.00 C ATOM 117 O THR A 9 3.772 5.403 3.910 1.00 0.00 O ATOM 118 CB THR A 9 5.118 7.865 5.358 1.00 0.00 C ATOM 119 OG1 THR A 9 4.052 8.513 4.663 1.00 0.00 O ATOM 120 CG2 THR A 9 6.255 8.882 5.568 1.00 0.00 C ATOM 0 H THR A 9 5.190 7.386 2.725 1.00 0.00 H new ATOM 0 HA THR A 9 6.631 6.375 5.069 1.00 0.00 H new ATOM 0 HB THR A 9 4.713 7.500 6.302 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.731 9.273 5.192 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.872 9.751 6.103 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.053 8.420 6.149 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.646 9.196 4.600 1.00 0.00 H new ATOM 128 N SER A 10 4.867 4.629 5.741 1.00 0.00 N ATOM 129 CA SER A 10 3.967 3.532 6.094 1.00 0.00 C ATOM 130 C SER A 10 2.845 4.046 6.992 1.00 0.00 C ATOM 131 O SER A 10 2.838 3.859 8.208 1.00 0.00 O ATOM 132 CB SER A 10 4.717 2.308 6.705 1.00 0.00 C ATOM 133 OG SER A 10 5.593 2.663 7.773 1.00 0.00 O ATOM 0 H SER A 10 5.664 4.694 6.374 1.00 0.00 H new ATOM 0 HA SER A 10 3.518 3.156 5.175 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.986 1.586 7.068 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.291 1.814 5.921 1.00 0.00 H new ATOM 0 HG SER A 10 5.103 3.195 8.435 1.00 0.00 H new ATOM 139 N LYS A 11 1.877 4.731 6.330 1.00 0.00 N ATOM 140 CA LYS A 11 0.758 5.451 6.893 1.00 0.00 C ATOM 141 C LYS A 11 -0.081 5.905 5.710 1.00 0.00 C ATOM 142 O LYS A 11 -1.308 5.919 5.782 1.00 0.00 O ATOM 143 CB LYS A 11 1.148 6.648 7.818 1.00 0.00 C ATOM 144 CG LYS A 11 0.375 6.670 9.151 1.00 0.00 C ATOM 145 CD LYS A 11 -1.097 7.099 9.047 1.00 0.00 C ATOM 146 CE LYS A 11 -1.817 7.067 10.402 1.00 0.00 C ATOM 147 NZ LYS A 11 -3.212 7.550 10.278 1.00 0.00 N ATOM 0 H LYS A 11 1.880 4.784 5.311 1.00 0.00 H new ATOM 0 HA LYS A 11 0.208 4.791 7.564 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.217 6.602 8.027 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.967 7.582 7.286 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.416 5.674 9.593 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.886 7.345 9.838 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.150 8.107 8.635 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.615 6.442 8.349 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.815 6.050 10.794 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.277 7.686 11.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.675 7.518 11.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.211 8.529 9.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.731 6.943 9.612 1.00 0.00 H new ATOM 161 N GLU A 12 0.591 6.275 4.575 1.00 0.00 N ATOM 162 CA GLU A 12 0.067 6.748 3.300 1.00 0.00 C ATOM 163 C GLU A 12 -0.737 5.762 2.453 1.00 0.00 C ATOM 164 O GLU A 12 -1.569 6.164 1.640 1.00 0.00 O ATOM 165 CB GLU A 12 1.269 7.236 2.450 1.00 0.00 C ATOM 166 CG GLU A 12 0.989 8.526 1.666 1.00 0.00 C ATOM 167 CD GLU A 12 2.264 8.970 0.953 1.00 0.00 C ATOM 168 OE1 GLU A 12 2.687 8.261 0.002 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.832 10.022 1.350 1.00 0.00 O ATOM 0 H GLU A 12 1.610 6.237 4.553 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.652 7.522 3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.124 7.399 3.106 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.550 6.450 1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.193 8.359 0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.645 9.309 2.342 1.00 0.00 H new HETATM 176 N ABA A 13 -0.460 4.438 2.618 1.00 0.00 N HETATM 177 CA ABA A 13 -0.882 3.347 1.740 1.00 0.00 C HETATM 178 C ABA A 13 -2.158 2.647 2.159 1.00 0.00 C HETATM 179 O ABA A 13 -2.489 1.579 1.646 1.00 0.00 O HETATM 180 CB ABA A 13 0.207 2.257 1.645 1.00 0.00 C HETATM 181 CG ABA A 13 1.569 2.848 1.308 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.860 3.556 2.084 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.515 3.363 0.349 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.308 2.049 1.250 1.00 0.00 H new HETATM 0 HB3 ABA A 13 -0.072 1.529 0.883 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.268 1.720 2.592 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.059 3.842 0.785 1.00 0.00 H new ATOM 189 N TRP A 14 -2.912 3.259 3.108 1.00 0.00 N ATOM 190 CA TRP A 14 -4.176 2.805 3.656 1.00 0.00 C ATOM 191 C TRP A 14 -5.345 3.236 2.784 1.00 0.00 C ATOM 192 O TRP A 14 -6.342 2.527 2.723 1.00 0.00 O ATOM 193 CB TRP A 14 -4.362 3.321 5.106 1.00 0.00 C ATOM 194 CG TRP A 14 -3.761 2.399 6.144 1.00 0.00 C ATOM 195 CD1 TRP A 14 -4.494 1.603 6.966 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.378 2.052 6.379 1.00 0.00 C ATOM 197 NE1 TRP A 14 -3.680 0.798 7.710 1.00 0.00 N ATOM 198 CE2 TRP A 14 -2.373 1.051 7.374 1.00 0.00 C ATOM 199 CE3 TRP A 14 -1.188 2.489 5.810 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -1.186 0.478 7.818 1.00 0.00 C ATOM 201 CZ3 TRP A 14 0.007 1.898 6.241 1.00 0.00 C ATOM 202 CH2 TRP A 14 0.012 0.915 7.240 1.00 0.00 C ATOM 0 H TRP A 14 -2.615 4.141 3.526 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.156 1.715 3.675 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.906 4.307 5.196 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.426 3.443 5.309 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.572 1.607 7.023 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.992 0.118 8.403 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.184 3.263 5.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -1.188 -0.281 8.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.941 2.206 5.795 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.950 0.490 7.567 1.00 0.00 H new ATOM 213 N SER A 15 -5.234 4.388 2.054 1.00 0.00 N ATOM 214 CA SER A 15 -6.219 4.919 1.119 1.00 0.00 C ATOM 215 C SER A 15 -5.994 4.399 -0.294 1.00 0.00 C ATOM 216 O SER A 15 -6.753 4.718 -1.206 1.00 0.00 O ATOM 217 CB SER A 15 -6.249 6.479 1.148 1.00 0.00 C ATOM 218 OG SER A 15 -4.960 7.062 0.959 1.00 0.00 O ATOM 0 H SER A 15 -4.408 4.983 2.121 1.00 0.00 H new ATOM 0 HA SER A 15 -7.196 4.562 1.445 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.923 6.839 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.657 6.812 2.102 1.00 0.00 H new ATOM 0 HG SER A 15 -5.036 8.039 0.984 1.00 0.00 H new ATOM 224 N VAL A 16 -4.941 3.551 -0.477 1.00 0.00 N ATOM 225 CA VAL A 16 -4.649 2.795 -1.683 1.00 0.00 C ATOM 226 C VAL A 16 -5.204 1.395 -1.519 1.00 0.00 C ATOM 227 O VAL A 16 -5.824 0.879 -2.444 1.00 0.00 O ATOM 228 CB VAL A 16 -3.162 2.796 -2.038 1.00 0.00 C ATOM 229 CG1 VAL A 16 -2.962 2.242 -3.465 1.00 0.00 C ATOM 230 CG2 VAL A 16 -2.624 4.243 -1.947 1.00 0.00 C ATOM 0 H VAL A 16 -4.255 3.384 0.259 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.135 3.279 -2.530 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.616 2.161 -1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.900 2.246 -3.711 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.343 1.222 -3.516 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.502 2.867 -4.177 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.564 4.253 -2.199 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.169 4.878 -2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.760 4.619 -0.933 1.00 0.00 H new ATOM 240 N CYS A 17 -5.028 0.762 -0.320 1.00 0.00 N ATOM 241 CA CYS A 17 -5.514 -0.567 0.031 1.00 0.00 C ATOM 242 C CYS A 17 -7.006 -0.671 0.325 1.00 0.00 C ATOM 243 O CYS A 17 -7.518 -1.784 0.376 1.00 0.00 O ATOM 244 CB CYS A 17 -4.720 -1.152 1.230 1.00 0.00 C ATOM 245 SG CYS A 17 -3.073 -1.735 0.734 1.00 0.00 S ATOM 0 H CYS A 17 -4.519 1.202 0.447 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.346 -1.150 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.618 -0.391 2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.281 -1.978 1.668 1.00 0.00 H new ATOM 250 N GLN A 18 -7.748 0.465 0.499 1.00 0.00 N ATOM 251 CA GLN A 18 -9.200 0.498 0.692 1.00 0.00 C ATOM 252 C GLN A 18 -9.943 0.583 -0.622 1.00 0.00 C ATOM 253 O GLN A 18 -10.994 -0.034 -0.789 1.00 0.00 O ATOM 254 CB GLN A 18 -9.687 1.661 1.592 1.00 0.00 C ATOM 255 CG GLN A 18 -9.329 1.410 3.059 1.00 0.00 C ATOM 256 CD GLN A 18 -9.757 2.600 3.924 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.940 2.960 3.949 1.00 0.00 O ATOM 258 NE2 GLN A 18 -8.772 3.213 4.648 1.00 0.00 N ATOM 0 H GLN A 18 -7.327 1.394 0.506 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.422 -0.443 1.196 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.236 2.596 1.259 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.766 1.775 1.492 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.820 0.502 3.410 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.255 1.249 3.156 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.811 2.875 4.590 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.998 4.008 5.246 1.00 0.00 H new ATOM 267 N ARG A 19 -9.394 1.368 -1.588 1.00 0.00 N ATOM 268 CA ARG A 19 -9.960 1.582 -2.921 1.00 0.00 C ATOM 269 C ARG A 19 -9.698 0.439 -3.897 1.00 0.00 C ATOM 270 O ARG A 19 -10.463 0.241 -4.839 1.00 0.00 O ATOM 271 CB ARG A 19 -9.512 2.912 -3.576 1.00 0.00 C ATOM 272 CG ARG A 19 -9.902 4.150 -2.748 1.00 0.00 C ATOM 273 CD ARG A 19 -10.066 5.420 -3.599 1.00 0.00 C ATOM 274 NE ARG A 19 -8.799 5.670 -4.381 1.00 0.00 N ATOM 275 CZ ARG A 19 -8.774 6.186 -5.651 1.00 0.00 C ATOM 276 NH1 ARG A 19 -9.926 6.534 -6.295 1.00 0.00 N ATOM 277 NH2 ARG A 19 -7.576 6.350 -6.283 1.00 0.00 N ATOM 0 H ARG A 19 -8.522 1.877 -1.443 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.032 1.628 -2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.431 2.898 -3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.957 2.990 -4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.836 3.949 -2.223 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.141 4.325 -1.988 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.910 5.308 -4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.285 6.274 -2.958 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.909 5.442 -3.938 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.826 6.412 -5.831 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.887 6.916 -7.240 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.710 6.090 -5.811 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.546 6.733 -7.228 1.00 0.00 H new ATOM 291 N LEU A 20 -8.603 -0.340 -3.672 1.00 0.00 N ATOM 292 CA LEU A 20 -8.211 -1.527 -4.420 1.00 0.00 C ATOM 293 C LEU A 20 -8.821 -2.781 -3.811 1.00 0.00 C ATOM 294 O LEU A 20 -9.732 -3.377 -4.382 1.00 0.00 O ATOM 295 CB LEU A 20 -6.662 -1.658 -4.485 1.00 0.00 C ATOM 296 CG LEU A 20 -5.997 -1.109 -5.769 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.289 -1.998 -6.996 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.298 0.377 -6.048 1.00 0.00 C ATOM 0 H LEU A 20 -7.948 -0.129 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.590 -1.418 -5.436 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.235 -1.139 -3.626 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.400 -2.711 -4.384 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.925 -1.152 -5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.803 -1.575 -7.875 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.906 -3.003 -6.817 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.365 -2.045 -7.164 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.795 0.684 -6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.373 0.516 -6.160 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.938 0.983 -5.217 1.00 0.00 H new ATOM 310 N HIS A 21 -8.285 -3.207 -2.636 1.00 0.00 N ATOM 311 CA HIS A 21 -8.500 -4.516 -2.027 1.00 0.00 C ATOM 312 C HIS A 21 -9.612 -4.546 -0.997 1.00 0.00 C ATOM 313 O HIS A 21 -10.143 -5.618 -0.710 1.00 0.00 O ATOM 314 CB HIS A 21 -7.203 -5.001 -1.331 1.00 0.00 C ATOM 315 CG HIS A 21 -6.081 -5.184 -2.315 1.00 0.00 C ATOM 316 ND1 HIS A 21 -5.830 -6.350 -3.007 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.178 -4.279 -2.778 1.00 0.00 C ATOM 318 CE1 HIS A 21 -4.792 -6.092 -3.842 1.00 0.00 C ATOM 319 NE2 HIS A 21 -4.366 -4.847 -3.740 1.00 0.00 N ATOM 0 H HIS A 21 -7.670 -2.614 -2.078 1.00 0.00 H new ATOM 0 HA HIS A 21 -8.790 -5.169 -2.850 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -6.906 -4.279 -0.570 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -7.395 -5.944 -0.818 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.106 -3.256 -2.440 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.364 -6.822 -4.513 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.607 -4.403 -4.256 1.00 0.00 H new ATOM 327 N ASN A 22 -9.944 -3.371 -0.390 1.00 0.00 N ATOM 328 CA ASN A 22 -10.849 -3.114 0.729 1.00 0.00 C ATOM 329 C ASN A 22 -10.361 -3.667 2.062 1.00 0.00 C ATOM 330 O ASN A 22 -11.008 -4.496 2.701 1.00 0.00 O ATOM 331 CB ASN A 22 -12.391 -3.234 0.460 1.00 0.00 C ATOM 332 CG ASN A 22 -12.905 -4.624 0.036 1.00 0.00 C ATOM 333 OD1 ASN A 22 -13.015 -5.543 0.856 1.00 0.00 O ATOM 334 ND2 ASN A 22 -13.247 -4.758 -1.282 1.00 0.00 N ATOM 0 H ASN A 22 -9.531 -2.499 -0.721 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.774 -2.032 0.838 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.920 -2.935 1.365 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.659 -2.518 -0.317 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.611 -5.646 -1.627 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.138 -3.970 -1.920 1.00 0.00 H new ATOM 341 N THR A 23 -9.153 -3.199 2.475 1.00 0.00 N ATOM 342 CA THR A 23 -8.426 -3.682 3.631 1.00 0.00 C ATOM 343 C THR A 23 -7.720 -2.480 4.225 1.00 0.00 C ATOM 344 O THR A 23 -7.869 -1.357 3.749 1.00 0.00 O ATOM 345 CB THR A 23 -7.512 -4.872 3.278 1.00 0.00 C ATOM 346 OG1 THR A 23 -7.166 -5.645 4.417 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.226 -4.487 2.515 1.00 0.00 C ATOM 0 H THR A 23 -8.662 -2.453 1.983 1.00 0.00 H new ATOM 0 HA THR A 23 -9.089 -4.104 4.387 1.00 0.00 H new ATOM 0 HB THR A 23 -8.121 -5.472 2.602 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.588 -6.388 4.145 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.643 -5.385 2.308 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.492 -4.002 1.576 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.634 -3.802 3.122 1.00 0.00 H new ATOM 355 N SER A 24 -6.920 -2.712 5.294 1.00 0.00 N ATOM 356 CA SER A 24 -6.171 -1.703 6.013 1.00 0.00 C ATOM 357 C SER A 24 -4.879 -2.369 6.443 1.00 0.00 C ATOM 358 O SER A 24 -4.325 -2.061 7.497 1.00 0.00 O ATOM 359 CB SER A 24 -6.969 -1.082 7.203 1.00 0.00 C ATOM 360 OG SER A 24 -7.557 -2.062 8.056 1.00 0.00 O ATOM 0 H SER A 24 -6.787 -3.648 5.678 1.00 0.00 H new ATOM 0 HA SER A 24 -5.966 -0.844 5.374 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.301 -0.452 7.790 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.753 -0.435 6.809 1.00 0.00 H new ATOM 0 HG SER A 24 -8.041 -1.616 8.782 1.00 0.00 H new ATOM 366 N ARG A 25 -4.373 -3.329 5.619 1.00 0.00 N ATOM 367 CA ARG A 25 -3.096 -3.991 5.780 1.00 0.00 C ATOM 368 C ARG A 25 -2.394 -3.736 4.469 1.00 0.00 C ATOM 369 O ARG A 25 -2.786 -4.257 3.427 1.00 0.00 O ATOM 370 CB ARG A 25 -3.189 -5.522 6.043 1.00 0.00 C ATOM 371 CG ARG A 25 -3.495 -5.935 7.501 1.00 0.00 C ATOM 372 CD ARG A 25 -4.927 -5.719 8.021 1.00 0.00 C ATOM 373 NE ARG A 25 -5.900 -6.429 7.115 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.023 -7.075 7.564 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.354 -7.080 8.888 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.830 -7.720 6.670 1.00 0.00 N ATOM 0 H ARG A 25 -4.883 -3.658 4.799 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.580 -3.604 6.658 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.963 -5.936 5.397 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.246 -5.981 5.745 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.256 -6.993 7.607 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.815 -5.388 8.154 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.017 -6.098 9.039 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.156 -4.654 8.056 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.713 -6.429 6.112 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.762 -6.597 9.564 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.194 -7.566 9.202 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.595 -7.718 5.677 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.667 -8.203 6.995 1.00 0.00 H new ATOM 390 N GLY A 26 -1.330 -2.903 4.522 1.00 0.00 N ATOM 391 CA GLY A 26 -0.542 -2.524 3.378 1.00 0.00 C ATOM 392 C GLY A 26 0.387 -1.450 3.825 1.00 0.00 C ATOM 393 O GLY A 26 -0.032 -0.500 4.480 1.00 0.00 O ATOM 0 H GLY A 26 -1.007 -2.478 5.391 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.014 -3.379 2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.182 -2.169 2.570 1.00 0.00 H new ATOM 397 N LYS A 27 1.689 -1.583 3.463 1.00 0.00 N ATOM 398 CA LYS A 27 2.783 -0.706 3.835 1.00 0.00 C ATOM 399 C LYS A 27 3.508 -0.487 2.525 1.00 0.00 C ATOM 400 O LYS A 27 3.067 -0.996 1.498 1.00 0.00 O ATOM 401 CB LYS A 27 3.621 -1.329 5.008 1.00 0.00 C ATOM 402 CG LYS A 27 5.059 -1.823 4.750 1.00 0.00 C ATOM 403 CD LYS A 27 5.673 -2.606 5.919 1.00 0.00 C ATOM 404 CE LYS A 27 7.112 -3.046 5.617 1.00 0.00 C ATOM 405 NZ LYS A 27 7.702 -3.781 6.759 1.00 0.00 N ATOM 0 H LYS A 27 2.000 -2.353 2.871 1.00 0.00 H new ATOM 0 HA LYS A 27 2.492 0.256 4.257 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.672 -0.584 5.802 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.053 -2.173 5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.060 -2.456 3.863 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.693 -0.964 4.530 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.663 -1.987 6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.061 -3.483 6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.122 -3.680 4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.722 -2.171 5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.675 -4.065 6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.714 -3.167 7.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.133 -4.628 6.958 1.00 0.00 H new ATOM 419 N CYS A 28 4.630 0.281 2.496 1.00 0.00 N ATOM 420 CA CYS A 28 5.421 0.483 1.296 1.00 0.00 C ATOM 421 C CYS A 28 6.861 0.169 1.568 1.00 0.00 C ATOM 422 O CYS A 28 7.265 -0.059 2.708 1.00 0.00 O ATOM 423 CB CYS A 28 5.242 1.904 0.703 1.00 0.00 C ATOM 424 SG CYS A 28 5.571 3.358 1.736 1.00 0.00 S ATOM 0 H CYS A 28 4.994 0.769 3.314 1.00 0.00 H new ATOM 0 HA CYS A 28 5.056 -0.207 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.887 1.975 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.214 1.982 0.349 1.00 0.00 H new ATOM 429 N MET A 29 7.679 0.160 0.475 1.00 0.00 N ATOM 430 CA MET A 29 9.081 -0.184 0.459 1.00 0.00 C ATOM 431 C MET A 29 9.885 1.099 0.516 1.00 0.00 C ATOM 432 O MET A 29 9.722 1.887 1.447 1.00 0.00 O ATOM 433 CB MET A 29 9.399 -1.105 -0.750 1.00 0.00 C ATOM 434 CG MET A 29 10.567 -2.067 -0.478 1.00 0.00 C ATOM 435 SD MET A 29 11.220 -2.871 -1.974 1.00 0.00 S ATOM 436 CE MET A 29 12.666 -3.604 -1.155 1.00 0.00 C ATOM 0 H MET A 29 7.333 0.409 -0.452 1.00 0.00 H new ATOM 0 HA MET A 29 9.363 -0.772 1.332 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.510 -1.683 -1.004 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.637 -0.489 -1.617 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.373 -1.517 0.009 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.237 -2.835 0.222 1.00 0.00 H new ATOM 0 HE1 MET A 29 13.249 -4.168 -1.883 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.283 -2.813 -0.730 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.334 -4.272 -0.360 1.00 0.00 H new ATOM 446 N ASN A 30 10.761 1.352 -0.488 1.00 0.00 N ATOM 447 CA ASN A 30 11.549 2.566 -0.632 1.00 0.00 C ATOM 448 C ASN A 30 10.797 3.684 -1.339 1.00 0.00 C ATOM 449 O ASN A 30 10.895 4.844 -0.941 1.00 0.00 O ATOM 450 CB ASN A 30 12.955 2.299 -1.268 1.00 0.00 C ATOM 451 CG ASN A 30 12.917 1.362 -2.495 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.520 1.759 -3.596 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.366 0.087 -2.285 1.00 0.00 N ATOM 0 H ASN A 30 10.932 0.682 -1.238 1.00 0.00 H new ATOM 0 HA ASN A 30 11.731 2.921 0.382 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.396 3.251 -1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.609 1.865 -0.512 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.383 -0.581 -3.055 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.684 -0.195 -1.358 1.00 0.00 H new ATOM 460 N LYS A 31 10.062 3.345 -2.426 1.00 0.00 N ATOM 461 CA LYS A 31 9.544 4.307 -3.382 1.00 0.00 C ATOM 462 C LYS A 31 8.161 3.975 -3.899 1.00 0.00 C ATOM 463 O LYS A 31 7.633 4.768 -4.677 1.00 0.00 O ATOM 464 CB LYS A 31 10.465 4.407 -4.629 1.00 0.00 C ATOM 465 CG LYS A 31 11.831 5.060 -4.370 1.00 0.00 C ATOM 466 CD LYS A 31 12.681 5.110 -5.644 1.00 0.00 C ATOM 467 CE LYS A 31 14.000 5.870 -5.456 1.00 0.00 C ATOM 468 NZ LYS A 31 14.753 5.949 -6.729 1.00 0.00 N ATOM 0 H LYS A 31 9.819 2.380 -2.650 1.00 0.00 H new ATOM 0 HA LYS A 31 9.503 5.243 -2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.627 3.405 -5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.947 4.975 -5.401 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.686 6.071 -3.989 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.362 4.502 -3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.898 4.093 -5.970 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.106 5.583 -6.440 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.795 6.875 -5.087 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.607 5.371 -4.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.641 6.468 -6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.967 4.989 -7.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.180 6.446 -7.441 1.00 0.00 H new ATOM 482 N LYS A 32 7.526 2.823 -3.546 1.00 0.00 N ATOM 483 CA LYS A 32 6.304 2.413 -4.211 1.00 0.00 C ATOM 484 C LYS A 32 5.422 1.745 -3.212 1.00 0.00 C ATOM 485 O LYS A 32 5.909 1.112 -2.281 1.00 0.00 O ATOM 486 CB LYS A 32 6.520 1.494 -5.431 1.00 0.00 C ATOM 487 CG LYS A 32 7.005 0.071 -5.117 1.00 0.00 C ATOM 488 CD LYS A 32 7.437 -0.680 -6.377 1.00 0.00 C ATOM 489 CE LYS A 32 7.740 -2.164 -6.128 1.00 0.00 C ATOM 490 NZ LYS A 32 8.807 -2.336 -5.113 1.00 0.00 N ATOM 0 H LYS A 32 7.850 2.188 -2.817 1.00 0.00 H new ATOM 0 HA LYS A 32 5.841 3.315 -4.611 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.581 1.425 -5.981 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.244 1.966 -6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.841 0.119 -4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.207 -0.482 -4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.651 -0.598 -7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.324 -0.200 -6.791 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.834 -2.671 -5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.045 -2.636 -7.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.047 -3.344 -5.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.651 -1.802 -5.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.472 -1.983 -4.194 1.00 0.00 H new HETATM 504 N ABA A 33 4.078 1.832 -3.431 1.00 0.00 N HETATM 505 CA ABA A 33 3.032 1.330 -2.569 1.00 0.00 C HETATM 506 C ABA A 33 2.828 -0.155 -2.787 1.00 0.00 C HETATM 507 O ABA A 33 2.983 -0.660 -3.899 1.00 0.00 O HETATM 508 CB ABA A 33 1.752 2.149 -2.846 1.00 0.00 C HETATM 509 CG ABA A 33 0.578 1.813 -1.932 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.858 2.002 -0.896 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.314 0.762 -2.050 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.278 2.434 -2.196 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.449 1.988 -3.881 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.984 3.209 -2.744 1.00 0.00 H new HETATM 0 HA ABA A 33 3.305 1.447 -1.520 1.00 0.00 H new ATOM 517 N ARG A 34 2.496 -0.880 -1.692 1.00 0.00 N ATOM 518 CA ARG A 34 2.303 -2.308 -1.672 1.00 0.00 C ATOM 519 C ARG A 34 1.061 -2.515 -0.839 1.00 0.00 C ATOM 520 O ARG A 34 0.552 -1.579 -0.221 1.00 0.00 O ATOM 521 CB ARG A 34 3.562 -3.022 -1.103 1.00 0.00 C ATOM 522 CG ARG A 34 3.616 -4.539 -1.335 1.00 0.00 C ATOM 523 CD ARG A 34 4.957 -5.182 -0.964 1.00 0.00 C ATOM 524 NE ARG A 34 6.039 -4.672 -1.876 1.00 0.00 N ATOM 525 CZ ARG A 34 7.312 -5.177 -1.866 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.645 -6.217 -1.047 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.259 -4.633 -2.682 1.00 0.00 N ATOM 0 H ARG A 34 2.356 -0.450 -0.778 1.00 0.00 H new ATOM 0 HA ARG A 34 2.170 -2.741 -2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.448 -2.571 -1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.614 -2.833 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.825 -5.013 -0.754 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.406 -4.743 -2.385 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.205 -4.954 0.072 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.884 -6.267 -1.043 1.00 0.00 H new ATOM 0 HE ARG A 34 5.816 -3.920 -2.528 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.942 -6.628 -0.433 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.597 -6.584 -1.049 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.018 -3.854 -3.295 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.209 -5.005 -2.679 1.00 0.00 H new ATOM 541 N CYS A 35 0.535 -3.763 -0.812 1.00 0.00 N ATOM 542 CA CYS A 35 -0.629 -4.144 -0.058 1.00 0.00 C ATOM 543 C CYS A 35 -0.311 -5.536 0.406 1.00 0.00 C ATOM 544 O CYS A 35 0.462 -6.258 -0.220 1.00 0.00 O ATOM 545 CB CYS A 35 -1.950 -4.046 -0.871 1.00 0.00 C ATOM 546 SG CYS A 35 -3.404 -3.658 0.154 1.00 0.00 S ATOM 0 H CYS A 35 0.939 -4.538 -1.338 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.822 -3.468 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.840 -3.279 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.121 -4.990 -1.388 1.00 0.00 H new ATOM 551 N TYR A 36 -0.876 -5.912 1.571 1.00 0.00 N ATOM 552 CA TYR A 36 -0.425 -7.030 2.368 1.00 0.00 C ATOM 553 C TYR A 36 -1.658 -7.713 2.900 1.00 0.00 C ATOM 554 O TYR A 36 -1.856 -7.843 4.106 1.00 0.00 O ATOM 555 CB TYR A 36 0.499 -6.523 3.516 1.00 0.00 C ATOM 556 CG TYR A 36 1.935 -6.422 3.072 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.637 -7.578 2.689 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.617 -5.193 3.098 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.001 -7.513 2.379 1.00 0.00 C ATOM 560 CE2 TYR A 36 3.977 -5.120 2.774 1.00 0.00 C ATOM 561 CZ TYR A 36 4.678 -6.287 2.439 1.00 0.00 C ATOM 562 OH TYR A 36 6.063 -6.229 2.166 1.00 0.00 O ATOM 0 H TYR A 36 -1.675 -5.425 1.978 1.00 0.00 H new ATOM 0 HA TYR A 36 0.162 -7.735 1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.154 -5.547 3.857 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.428 -7.201 4.367 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.120 -8.525 2.633 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.085 -4.294 3.371 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.532 -8.409 2.093 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.485 -4.167 2.782 1.00 0.00 H new ATOM 0 HH TYR A 36 6.375 -5.304 2.251 1.00 0.00 H new ATOM 572 N SER A 37 -2.508 -8.194 1.964 1.00 0.00 N ATOM 573 CA SER A 37 -3.701 -8.952 2.260 1.00 0.00 C ATOM 574 C SER A 37 -4.030 -9.710 0.967 1.00 0.00 C ATOM 575 O SER A 37 -4.283 -9.035 -0.067 1.00 0.00 O ATOM 576 CB SER A 37 -4.910 -8.075 2.679 1.00 0.00 C ATOM 577 OG SER A 37 -6.013 -8.864 3.107 1.00 0.00 O ATOM 578 OXT SER A 37 -4.031 -10.968 0.999 1.00 0.00 O ATOM 0 H SER A 37 -2.362 -8.051 0.965 1.00 0.00 H new ATOM 0 HA SER A 37 -3.517 -9.606 3.113 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.610 -7.403 3.483 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.214 -7.451 1.839 1.00 0.00 H new ATOM 0 HG SER A 37 -6.755 -8.277 3.364 1.00 0.00 H new TER 584 SER A 37