USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 THR N :NH3+ 151:sc= -0.0608 (180deg=-0.614) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 159:sc= -0.8 (180deg=-1.45!) USER MOD Set 1.3: A 37 TYR OH : rot 30:sc= -0.128 USER MOD Set 2.1: A 24 SER OG : rot -120:sc= -0.0214 USER MOD Set 2.2: A 39 HIS :FLIP no HD1:sc= -2.51! F(o=-5,f=-2.5!) USER MOD Single : A 1 THR OG1 : rot 152:sc= -0.265 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -150:sc= -1.51! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.91) USER MOD Single : A 18 LYS NZ :NH3+ -118:sc= -1.55! (180deg=-3.07!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 23 GLN :FLIP amide:sc= 0.844 F(o=-1.1,f=0.84) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 158:sc= -0.682 (180deg=-2.57!) USER MOD Single : A 31 ASN : amide:sc= -0.834 X(o=-0.83,f=-0.92!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.608 -2.570 5.642 1.00 0.00 N ATOM 2 CA THR A 1 1.425 -1.801 5.161 1.00 0.00 C ATOM 3 C THR A 1 1.806 -0.326 5.009 1.00 0.00 C ATOM 4 O THR A 1 2.840 0.109 5.476 1.00 0.00 O ATOM 5 CB THR A 1 0.286 -1.932 6.174 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.845 -1.207 5.709 1.00 0.00 O ATOM 7 CG2 THR A 1 0.735 -1.370 7.525 1.00 0.00 C ATOM 0 H1 THR A 1 2.287 -3.389 6.197 1.00 0.00 H new ATOM 0 H2 THR A 1 3.163 -2.900 4.826 1.00 0.00 H new ATOM 0 H3 THR A 1 3.201 -1.958 6.239 1.00 0.00 H new ATOM 0 HA THR A 1 1.101 -2.195 4.198 1.00 0.00 H new ATOM 0 HB THR A 1 0.022 -2.983 6.290 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.663 -1.612 6.066 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.077 -1.464 8.246 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.602 -1.927 7.881 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.000 -0.319 7.412 1.00 0.00 H new ATOM 17 N ILE A 2 0.980 0.447 4.358 1.00 0.00 N ATOM 18 CA ILE A 2 1.299 1.892 4.179 1.00 0.00 C ATOM 19 C ILE A 2 0.453 2.727 5.145 1.00 0.00 C ATOM 20 O ILE A 2 0.888 3.749 5.638 1.00 0.00 O ATOM 21 CB ILE A 2 0.994 2.308 2.739 1.00 0.00 C ATOM 22 CG1 ILE A 2 1.803 1.438 1.774 1.00 0.00 C ATOM 23 CG2 ILE A 2 1.375 3.776 2.540 1.00 0.00 C ATOM 24 CD1 ILE A 2 0.935 0.277 1.284 1.00 0.00 C ATOM 0 H ILE A 2 0.100 0.141 3.943 1.00 0.00 H new ATOM 0 HA ILE A 2 2.356 2.059 4.388 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.070 2.178 2.542 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.143 2.035 0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.694 1.055 2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.158 4.072 1.514 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.800 4.397 3.227 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.439 3.906 2.737 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.511 -0.343 0.597 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.617 -0.324 2.136 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.058 0.670 0.770 1.00 0.00 H new ATOM 36 N ILE A 3 -0.751 2.301 5.422 1.00 0.00 N ATOM 37 CA ILE A 3 -1.613 3.070 6.356 1.00 0.00 C ATOM 38 C ILE A 3 -1.582 2.385 7.729 1.00 0.00 C ATOM 39 O ILE A 3 -1.331 1.202 7.838 1.00 0.00 O ATOM 40 CB ILE A 3 -3.061 3.161 5.796 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.093 2.691 6.831 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.206 2.299 4.540 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.468 3.262 6.479 1.00 0.00 C ATOM 0 H ILE A 3 -1.171 1.454 5.040 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.241 4.089 6.462 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.246 4.208 5.555 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.134 1.602 6.850 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.797 3.016 7.828 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.226 2.375 4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.510 2.647 3.777 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.986 1.260 4.785 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.200 2.928 7.214 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.421 4.351 6.482 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.764 2.915 5.489 1.00 0.00 H new ATOM 55 N ASN A 4 -1.836 3.124 8.773 1.00 0.00 N ATOM 56 CA ASN A 4 -1.821 2.520 10.135 1.00 0.00 C ATOM 57 C ASN A 4 -3.248 2.480 10.688 1.00 0.00 C ATOM 58 O ASN A 4 -3.568 3.144 11.655 1.00 0.00 O ATOM 59 CB ASN A 4 -0.939 3.364 11.057 1.00 0.00 C ATOM 60 CG ASN A 4 0.242 2.523 11.546 1.00 0.00 C ATOM 61 OD1 ASN A 4 0.169 1.899 12.586 1.00 0.00 O ATOM 62 ND2 ASN A 4 1.335 2.480 10.834 1.00 0.00 N ATOM 0 H ASN A 4 -2.053 4.120 8.742 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.423 1.507 10.081 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.577 4.244 10.526 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.521 3.722 11.907 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.128 1.922 11.151 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.396 3.004 9.961 1.00 0.00 H new ATOM 69 N VAL A 5 -4.105 1.707 10.081 1.00 0.00 N ATOM 70 CA VAL A 5 -5.510 1.621 10.566 1.00 0.00 C ATOM 71 C VAL A 5 -6.005 0.180 10.431 1.00 0.00 C ATOM 72 O VAL A 5 -5.577 -0.551 9.562 1.00 0.00 O ATOM 73 CB VAL A 5 -6.396 2.540 9.722 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.851 2.401 10.171 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.945 3.991 9.900 1.00 0.00 C ATOM 0 H VAL A 5 -3.892 1.130 9.268 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.554 1.928 11.611 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.311 2.259 8.672 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.482 3.056 9.570 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.174 1.368 10.043 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.936 2.680 11.221 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.577 4.645 9.298 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.028 4.272 10.950 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.908 4.092 9.579 1.00 0.00 H new ATOM 85 N LYS A 6 -6.906 -0.235 11.278 1.00 0.00 N ATOM 86 CA LYS A 6 -7.422 -1.624 11.187 1.00 0.00 C ATOM 87 C LYS A 6 -8.639 -1.646 10.263 1.00 0.00 C ATOM 88 O LYS A 6 -9.217 -0.622 9.956 1.00 0.00 O ATOM 89 CB LYS A 6 -7.824 -2.110 12.574 1.00 0.00 C ATOM 90 CG LYS A 6 -8.602 -1.010 13.294 1.00 0.00 C ATOM 91 CD LYS A 6 -9.843 -1.612 13.956 1.00 0.00 C ATOM 92 CE LYS A 6 -11.074 -0.791 13.571 1.00 0.00 C ATOM 93 NZ LYS A 6 -12.272 -1.676 13.537 1.00 0.00 N ATOM 0 H LYS A 6 -7.305 0.329 12.028 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.647 -2.279 10.788 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.435 -3.009 12.493 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.937 -2.378 13.148 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.970 -0.535 14.045 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.894 -0.234 12.587 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.970 -2.648 13.641 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.723 -1.621 15.039 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.225 0.016 14.288 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.924 -0.327 12.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.109 -1.117 13.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.126 -2.431 12.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.418 -2.099 14.476 1.00 0.00 H new ATOM 107 N CYS A 7 -9.022 -2.801 9.803 1.00 0.00 N ATOM 108 CA CYS A 7 -10.190 -2.885 8.883 1.00 0.00 C ATOM 109 C CYS A 7 -10.812 -4.275 8.929 1.00 0.00 C ATOM 110 O CYS A 7 -10.185 -5.243 9.311 1.00 0.00 O ATOM 111 CB CYS A 7 -9.714 -2.622 7.460 1.00 0.00 C ATOM 112 SG CYS A 7 -8.177 -3.525 7.191 1.00 0.00 S ATOM 0 H CYS A 7 -8.578 -3.692 10.023 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.932 -2.149 9.191 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.471 -2.941 6.743 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.558 -1.555 7.305 1.00 0.00 H new ATOM 117 N THR A 8 -12.031 -4.379 8.490 1.00 0.00 N ATOM 118 CA THR A 8 -12.703 -5.699 8.444 1.00 0.00 C ATOM 119 C THR A 8 -12.866 -6.090 6.974 1.00 0.00 C ATOM 120 O THR A 8 -13.312 -7.172 6.647 1.00 0.00 O ATOM 121 CB THR A 8 -14.077 -5.604 9.112 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.803 -4.521 8.547 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.901 -5.375 10.614 1.00 0.00 C ATOM 0 H THR A 8 -12.595 -3.597 8.158 1.00 0.00 H new ATOM 0 HA THR A 8 -12.112 -6.447 8.973 1.00 0.00 H new ATOM 0 HB THR A 8 -14.625 -6.532 8.950 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.684 -4.460 8.973 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.880 -5.307 11.089 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.345 -6.207 11.046 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.353 -4.447 10.779 1.00 0.00 H new ATOM 131 N SER A 9 -12.497 -5.203 6.083 1.00 0.00 N ATOM 132 CA SER A 9 -12.614 -5.495 4.627 1.00 0.00 C ATOM 133 C SER A 9 -11.810 -4.445 3.852 1.00 0.00 C ATOM 134 O SER A 9 -11.813 -3.284 4.211 1.00 0.00 O ATOM 135 CB SER A 9 -14.082 -5.429 4.206 1.00 0.00 C ATOM 136 OG SER A 9 -14.606 -4.148 4.532 1.00 0.00 O ATOM 0 H SER A 9 -12.117 -4.283 6.307 1.00 0.00 H new ATOM 0 HA SER A 9 -12.228 -6.492 4.415 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.174 -5.611 3.135 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.653 -6.208 4.712 1.00 0.00 H new ATOM 0 HG SER A 9 -15.564 -4.225 4.723 1.00 0.00 H new ATOM 142 N PRO A 10 -11.145 -4.880 2.815 1.00 0.00 N ATOM 143 CA PRO A 10 -10.330 -3.980 1.983 1.00 0.00 C ATOM 144 C PRO A 10 -11.221 -2.914 1.338 1.00 0.00 C ATOM 145 O PRO A 10 -10.742 -1.939 0.795 1.00 0.00 O ATOM 146 CB PRO A 10 -9.704 -4.890 0.918 1.00 0.00 C ATOM 147 CG PRO A 10 -10.250 -6.321 1.145 1.00 0.00 C ATOM 148 CD PRO A 10 -11.150 -6.288 2.388 1.00 0.00 C ATOM 0 HA PRO A 10 -9.571 -3.449 2.557 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.956 -4.538 -0.082 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.617 -4.878 0.995 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.813 -6.658 0.275 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.430 -7.025 1.286 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.159 -6.628 2.155 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.767 -6.941 3.172 1.00 0.00 H new ATOM 156 N LYS A 11 -12.513 -3.091 1.399 1.00 0.00 N ATOM 157 CA LYS A 11 -13.432 -2.087 0.794 1.00 0.00 C ATOM 158 C LYS A 11 -13.548 -0.878 1.724 1.00 0.00 C ATOM 159 O LYS A 11 -13.603 0.253 1.284 1.00 0.00 O ATOM 160 CB LYS A 11 -14.815 -2.710 0.597 1.00 0.00 C ATOM 161 CG LYS A 11 -15.324 -2.387 -0.809 1.00 0.00 C ATOM 162 CD LYS A 11 -16.741 -1.817 -0.722 1.00 0.00 C ATOM 163 CE LYS A 11 -16.736 -0.362 -1.192 1.00 0.00 C ATOM 164 NZ LYS A 11 -16.845 0.542 -0.012 1.00 0.00 N ATOM 0 H LYS A 11 -12.971 -3.888 1.842 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.036 -1.770 -0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.763 -3.790 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.509 -2.325 1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.661 -1.669 -1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.320 -3.287 -1.424 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.420 -2.407 -1.338 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.106 -1.878 0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.820 -0.150 -1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.567 -0.187 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.842 1.532 -0.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.731 0.345 0.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.038 0.381 0.624 1.00 0.00 H new ATOM 178 N GLN A 12 -13.585 -1.107 3.008 1.00 0.00 N ATOM 179 CA GLN A 12 -13.695 0.029 3.964 1.00 0.00 C ATOM 180 C GLN A 12 -12.358 0.772 4.022 1.00 0.00 C ATOM 181 O GLN A 12 -12.229 1.787 4.678 1.00 0.00 O ATOM 182 CB GLN A 12 -14.041 -0.512 5.352 1.00 0.00 C ATOM 183 CG GLN A 12 -15.415 -1.183 5.312 1.00 0.00 C ATOM 184 CD GLN A 12 -16.230 -0.751 6.533 1.00 0.00 C ATOM 185 OE1 GLN A 12 -15.677 -0.477 7.580 1.00 0.00 O ATOM 186 NE2 GLN A 12 -17.530 -0.678 6.443 1.00 0.00 N ATOM 0 H GLN A 12 -13.544 -2.032 3.436 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.477 0.714 3.635 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.285 -1.228 5.674 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.042 0.299 6.080 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -15.939 -0.909 4.396 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.302 -2.267 5.302 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.994 -0.908 5.564 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -18.082 -0.391 7.251 1.00 0.00 H new ATOM 195 N CYS A 13 -11.361 0.267 3.350 1.00 0.00 N ATOM 196 CA CYS A 13 -10.033 0.929 3.369 1.00 0.00 C ATOM 197 C CYS A 13 -9.921 1.913 2.203 1.00 0.00 C ATOM 198 O CYS A 13 -9.192 2.882 2.263 1.00 0.00 O ATOM 199 CB CYS A 13 -8.958 -0.144 3.237 1.00 0.00 C ATOM 200 SG CYS A 13 -8.954 -1.169 4.728 1.00 0.00 S ATOM 0 H CYS A 13 -11.413 -0.581 2.786 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.907 1.478 4.302 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.148 -0.760 2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.981 0.318 3.097 1.00 0.00 H new ATOM 205 N LEU A 14 -10.634 1.668 1.139 1.00 0.00 N ATOM 206 CA LEU A 14 -10.578 2.564 -0.030 1.00 0.00 C ATOM 207 C LEU A 14 -11.140 3.960 0.279 1.00 0.00 C ATOM 208 O LEU A 14 -10.550 4.946 -0.113 1.00 0.00 O ATOM 209 CB LEU A 14 -11.381 1.918 -1.132 1.00 0.00 C ATOM 210 CG LEU A 14 -10.496 0.889 -1.812 1.00 0.00 C ATOM 211 CD1 LEU A 14 -10.873 -0.504 -1.327 1.00 0.00 C ATOM 212 CD2 LEU A 14 -10.689 0.987 -3.315 1.00 0.00 C ATOM 0 H LEU A 14 -11.261 0.870 1.037 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.538 2.706 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.274 1.444 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.716 2.667 -1.850 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.450 1.077 -1.568 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.238 -1.243 -1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.735 -0.563 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.916 -0.704 -1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.057 0.251 -3.812 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.733 0.794 -3.561 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.416 1.987 -3.652 1.00 0.00 H new ATOM 224 N PRO A 15 -12.269 4.021 0.951 1.00 0.00 N ATOM 225 CA PRO A 15 -12.902 5.313 1.279 1.00 0.00 C ATOM 226 C PRO A 15 -11.931 6.221 2.045 1.00 0.00 C ATOM 227 O PRO A 15 -11.699 7.344 1.641 1.00 0.00 O ATOM 228 CB PRO A 15 -14.127 4.951 2.130 1.00 0.00 C ATOM 229 CG PRO A 15 -14.225 3.404 2.171 1.00 0.00 C ATOM 230 CD PRO A 15 -13.000 2.835 1.436 1.00 0.00 C ATOM 0 HA PRO A 15 -13.185 5.871 0.386 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.027 5.356 3.137 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.032 5.381 1.702 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.250 3.050 3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.146 3.067 1.696 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.382 2.234 2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.299 2.189 0.610 1.00 0.00 H new ATOM 238 N PRO A 16 -11.379 5.715 3.120 1.00 0.00 N ATOM 239 CA PRO A 16 -10.420 6.483 3.934 1.00 0.00 C ATOM 240 C PRO A 16 -9.188 6.821 3.094 1.00 0.00 C ATOM 241 O PRO A 16 -8.716 7.941 3.082 1.00 0.00 O ATOM 242 CB PRO A 16 -10.041 5.544 5.085 1.00 0.00 C ATOM 243 CG PRO A 16 -10.823 4.220 4.891 1.00 0.00 C ATOM 244 CD PRO A 16 -11.659 4.353 3.609 1.00 0.00 C ATOM 0 HA PRO A 16 -10.835 7.424 4.296 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.967 5.357 5.088 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.288 5.997 6.045 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.135 3.378 4.813 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.467 4.027 5.749 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.376 3.602 2.872 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.721 4.216 3.813 1.00 0.00 H new ATOM 252 N CYS A 17 -8.669 5.855 2.391 1.00 0.00 N ATOM 253 CA CYS A 17 -7.469 6.105 1.542 1.00 0.00 C ATOM 254 C CYS A 17 -7.854 7.006 0.367 1.00 0.00 C ATOM 255 O CYS A 17 -7.007 7.559 -0.307 1.00 0.00 O ATOM 256 CB CYS A 17 -6.943 4.776 1.000 1.00 0.00 C ATOM 257 SG CYS A 17 -5.245 5.006 0.419 1.00 0.00 S ATOM 0 H CYS A 17 -9.024 4.899 2.367 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.698 6.590 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.974 4.013 1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.576 4.425 0.184 1.00 0.00 H new ATOM 262 N LYS A 18 -9.124 7.157 0.118 1.00 0.00 N ATOM 263 CA LYS A 18 -9.569 8.022 -1.010 1.00 0.00 C ATOM 264 C LYS A 18 -9.549 9.484 -0.560 1.00 0.00 C ATOM 265 O LYS A 18 -9.699 10.392 -1.352 1.00 0.00 O ATOM 266 CB LYS A 18 -10.986 7.620 -1.423 1.00 0.00 C ATOM 267 CG LYS A 18 -11.426 8.442 -2.631 1.00 0.00 C ATOM 268 CD LYS A 18 -12.630 7.768 -3.292 1.00 0.00 C ATOM 269 CE LYS A 18 -12.307 6.299 -3.580 1.00 0.00 C ATOM 270 NZ LYS A 18 -12.785 5.455 -2.450 1.00 0.00 N ATOM 0 H LYS A 18 -9.876 6.717 0.649 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.900 7.900 -1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.017 6.557 -1.664 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.675 7.778 -0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.686 9.454 -2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.606 8.528 -3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.501 7.838 -2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.884 8.283 -4.219 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.784 5.986 -4.509 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.233 6.171 -3.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.975 4.974 -2.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.257 6.055 -1.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.457 4.746 -2.806 1.00 0.00 H new ATOM 284 N ALA A 19 -9.359 9.713 0.711 1.00 0.00 N ATOM 285 CA ALA A 19 -9.322 11.109 1.223 1.00 0.00 C ATOM 286 C ALA A 19 -7.871 11.594 1.263 1.00 0.00 C ATOM 287 O ALA A 19 -7.555 12.593 1.878 1.00 0.00 O ATOM 288 CB ALA A 19 -9.914 11.143 2.635 1.00 0.00 C ATOM 0 H ALA A 19 -9.228 8.989 1.418 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.903 11.759 0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.889 12.164 3.015 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.945 10.791 2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.329 10.498 3.290 1.00 0.00 H new ATOM 294 N GLN A 20 -6.984 10.890 0.611 1.00 0.00 N ATOM 295 CA GLN A 20 -5.552 11.306 0.611 1.00 0.00 C ATOM 296 C GLN A 20 -5.048 11.415 -0.831 1.00 0.00 C ATOM 297 O GLN A 20 -4.579 12.451 -1.257 1.00 0.00 O ATOM 298 CB GLN A 20 -4.721 10.269 1.368 1.00 0.00 C ATOM 299 CG GLN A 20 -3.285 10.778 1.524 1.00 0.00 C ATOM 300 CD GLN A 20 -2.762 10.412 2.913 1.00 0.00 C ATOM 301 OE1 GLN A 20 -2.122 9.393 3.086 1.00 0.00 O ATOM 302 NE2 GLN A 20 -3.006 11.206 3.919 1.00 0.00 N ATOM 0 H GLN A 20 -7.190 10.045 0.078 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.456 12.275 1.100 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.160 10.081 2.348 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.725 9.321 0.830 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.647 10.340 0.757 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.254 11.859 1.385 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.543 12.061 3.775 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.660 10.972 4.849 1.00 0.00 H new ATOM 311 N PHE A 21 -5.142 10.353 -1.587 1.00 0.00 N ATOM 312 CA PHE A 21 -4.667 10.403 -2.999 1.00 0.00 C ATOM 313 C PHE A 21 -5.785 10.967 -3.873 1.00 0.00 C ATOM 314 O PHE A 21 -5.683 12.041 -4.431 1.00 0.00 O ATOM 315 CB PHE A 21 -4.349 8.988 -3.487 1.00 0.00 C ATOM 316 CG PHE A 21 -3.606 8.218 -2.424 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.919 8.893 -1.410 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.614 6.820 -2.456 1.00 0.00 C ATOM 319 CE1 PHE A 21 -2.238 8.166 -0.427 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.935 6.093 -1.475 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.246 6.766 -0.458 1.00 0.00 C ATOM 0 H PHE A 21 -5.526 9.456 -1.288 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.775 11.026 -3.058 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.273 8.469 -3.742 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.749 9.036 -4.396 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.914 9.973 -1.386 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.146 6.302 -3.240 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.706 8.685 0.356 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.941 5.013 -1.501 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.721 6.206 0.302 1.00 0.00 H new ATOM 331 N GLY A 22 -6.851 10.228 -3.992 1.00 0.00 N ATOM 332 CA GLY A 22 -8.000 10.672 -4.824 1.00 0.00 C ATOM 333 C GLY A 22 -8.954 9.491 -4.982 1.00 0.00 C ATOM 334 O GLY A 22 -8.806 8.480 -4.327 1.00 0.00 O ATOM 0 H GLY A 22 -6.976 9.322 -3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.509 11.512 -4.352 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.654 11.015 -5.799 1.00 0.00 H new ATOM 338 N GLN A 23 -9.926 9.597 -5.842 1.00 0.00 N ATOM 339 CA GLN A 23 -10.874 8.461 -6.021 1.00 0.00 C ATOM 340 C GLN A 23 -10.160 7.296 -6.711 1.00 0.00 C ATOM 341 O GLN A 23 -10.716 6.231 -6.886 1.00 0.00 O ATOM 342 CB GLN A 23 -12.060 8.914 -6.874 1.00 0.00 C ATOM 343 CG GLN A 23 -13.250 7.983 -6.630 1.00 0.00 C ATOM 344 CD GLN A 23 -13.527 7.167 -7.894 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.551 7.474 -8.643 1.00 0.00 O flip ATOM 346 NE2 GLN A 23 -12.805 6.240 -8.203 1.00 0.00 N flip ATOM 0 H GLN A 23 -10.106 10.414 -6.426 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.233 8.134 -5.045 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.330 9.940 -6.624 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.787 8.904 -7.929 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -13.039 7.317 -5.793 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -14.131 8.565 -6.360 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -12.005 6.000 -7.618 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -12.999 5.702 -9.048 1.00 0.00 H new ATOM 355 N SER A 24 -8.933 7.490 -7.104 1.00 0.00 N ATOM 356 CA SER A 24 -8.182 6.401 -7.779 1.00 0.00 C ATOM 357 C SER A 24 -7.357 5.630 -6.746 1.00 0.00 C ATOM 358 O SER A 24 -6.767 4.611 -7.047 1.00 0.00 O ATOM 359 CB SER A 24 -7.249 7.009 -8.824 1.00 0.00 C ATOM 360 OG SER A 24 -6.585 8.133 -8.263 1.00 0.00 O ATOM 0 H SER A 24 -8.417 8.362 -6.985 1.00 0.00 H new ATOM 0 HA SER A 24 -8.882 5.719 -8.263 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.520 6.268 -9.153 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.817 7.310 -9.704 1.00 0.00 H new ATOM 0 HG SER A 24 -6.799 8.934 -8.785 1.00 0.00 H new ATOM 366 N ALA A 25 -7.299 6.110 -5.532 1.00 0.00 N ATOM 367 CA ALA A 25 -6.497 5.403 -4.494 1.00 0.00 C ATOM 368 C ALA A 25 -7.005 3.969 -4.329 1.00 0.00 C ATOM 369 O ALA A 25 -8.159 3.740 -4.024 1.00 0.00 O ATOM 370 CB ALA A 25 -6.623 6.143 -3.161 1.00 0.00 C ATOM 0 H ALA A 25 -7.771 6.958 -5.216 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.452 5.380 -4.804 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.037 5.626 -2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.253 7.162 -3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.669 6.169 -2.857 1.00 0.00 H new ATOM 376 N GLY A 26 -6.150 3.001 -4.521 1.00 0.00 N ATOM 377 CA GLY A 26 -6.583 1.583 -4.363 1.00 0.00 C ATOM 378 C GLY A 26 -5.958 1.014 -3.093 1.00 0.00 C ATOM 379 O GLY A 26 -4.754 0.990 -2.940 1.00 0.00 O ATOM 0 H GLY A 26 -5.172 3.130 -4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.670 1.525 -4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.277 0.997 -5.229 1.00 0.00 H new ATOM 383 N ALA A 27 -6.764 0.564 -2.175 1.00 0.00 N ATOM 384 CA ALA A 27 -6.208 0.010 -0.909 1.00 0.00 C ATOM 385 C ALA A 27 -6.864 -1.338 -0.595 1.00 0.00 C ATOM 386 O ALA A 27 -7.949 -1.634 -1.053 1.00 0.00 O ATOM 387 CB ALA A 27 -6.474 0.996 0.232 1.00 0.00 C ATOM 0 H ALA A 27 -7.782 0.555 -2.245 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.134 -0.139 -1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.069 0.595 1.161 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.995 1.949 0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.548 1.147 0.340 1.00 0.00 H new ATOM 393 N LYS A 28 -6.207 -2.158 0.182 1.00 0.00 N ATOM 394 CA LYS A 28 -6.782 -3.490 0.526 1.00 0.00 C ATOM 395 C LYS A 28 -6.809 -3.661 2.049 1.00 0.00 C ATOM 396 O LYS A 28 -6.607 -2.718 2.789 1.00 0.00 O ATOM 397 CB LYS A 28 -5.916 -4.587 -0.090 1.00 0.00 C ATOM 398 CG LYS A 28 -6.232 -4.715 -1.581 1.00 0.00 C ATOM 399 CD LYS A 28 -6.971 -6.030 -1.837 1.00 0.00 C ATOM 400 CE LYS A 28 -6.574 -6.581 -3.208 1.00 0.00 C ATOM 401 NZ LYS A 28 -5.608 -7.702 -3.031 1.00 0.00 N ATOM 0 H LYS A 28 -5.295 -1.962 0.594 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.797 -3.559 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.861 -4.352 0.049 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.101 -5.536 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.843 -3.873 -1.907 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.311 -4.685 -2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.728 -6.753 -1.059 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.048 -5.868 -1.797 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.458 -6.929 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.126 -5.793 -3.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.337 -8.077 -3.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.761 -7.355 -2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.051 -8.457 -2.469 1.00 0.00 H new ATOM 415 N CYS A 29 -7.060 -4.853 2.526 1.00 0.00 N ATOM 416 CA CYS A 29 -7.102 -5.069 3.998 1.00 0.00 C ATOM 417 C CYS A 29 -6.703 -6.508 4.326 1.00 0.00 C ATOM 418 O CYS A 29 -7.329 -7.453 3.891 1.00 0.00 O ATOM 419 CB CYS A 29 -8.514 -4.777 4.505 1.00 0.00 C ATOM 420 SG CYS A 29 -8.682 -5.232 6.242 1.00 0.00 S ATOM 0 H CYS A 29 -7.237 -5.682 1.959 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.398 -4.398 4.489 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -8.738 -3.718 4.379 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -9.240 -5.329 3.909 1.00 0.00 H new ATOM 425 N MET A 30 -5.659 -6.677 5.092 1.00 0.00 N ATOM 426 CA MET A 30 -5.209 -8.051 5.453 1.00 0.00 C ATOM 427 C MET A 30 -6.003 -8.543 6.666 1.00 0.00 C ATOM 428 O MET A 30 -7.179 -8.271 6.798 1.00 0.00 O ATOM 429 CB MET A 30 -3.717 -8.020 5.790 1.00 0.00 C ATOM 430 CG MET A 30 -2.945 -7.374 4.638 1.00 0.00 C ATOM 431 SD MET A 30 -1.197 -7.237 5.086 1.00 0.00 S ATOM 432 CE MET A 30 -1.025 -8.878 5.829 1.00 0.00 C ATOM 0 H MET A 30 -5.098 -5.921 5.484 1.00 0.00 H new ATOM 0 HA MET A 30 -5.377 -8.727 4.615 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.553 -7.460 6.710 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.352 -9.032 5.964 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.054 -7.971 3.733 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.354 -6.387 4.420 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.025 -9.171 5.824 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.390 -8.853 6.856 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.606 -9.600 5.255 1.00 0.00 H new ATOM 442 N ASN A 31 -5.373 -9.268 7.552 1.00 0.00 N ATOM 443 CA ASN A 31 -6.099 -9.774 8.751 1.00 0.00 C ATOM 444 C ASN A 31 -6.970 -8.664 9.329 1.00 0.00 C ATOM 445 O ASN A 31 -7.979 -8.909 9.960 1.00 0.00 O ATOM 446 CB ASN A 31 -5.090 -10.236 9.804 1.00 0.00 C ATOM 447 CG ASN A 31 -5.794 -11.125 10.830 1.00 0.00 C ATOM 448 OD1 ASN A 31 -6.920 -10.866 11.205 1.00 0.00 O ATOM 449 ND2 ASN A 31 -5.174 -12.171 11.303 1.00 0.00 N ATOM 0 H ASN A 31 -4.389 -9.531 7.497 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.731 -10.614 8.463 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.277 -10.785 9.328 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.645 -9.373 10.299 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.635 -12.771 11.987 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.229 -12.389 10.988 1.00 0.00 H new ATOM 456 N GLY A 32 -6.586 -7.444 9.114 1.00 0.00 N ATOM 457 CA GLY A 32 -7.381 -6.305 9.641 1.00 0.00 C ATOM 458 C GLY A 32 -6.546 -5.023 9.601 1.00 0.00 C ATOM 459 O GLY A 32 -6.394 -4.343 10.595 1.00 0.00 O ATOM 0 H GLY A 32 -5.750 -7.182 8.592 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.287 -6.178 9.048 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.696 -6.512 10.664 1.00 0.00 H new ATOM 463 N LYS A 33 -6.028 -4.668 8.454 1.00 0.00 N ATOM 464 CA LYS A 33 -5.235 -3.415 8.350 1.00 0.00 C ATOM 465 C LYS A 33 -5.336 -2.901 6.921 1.00 0.00 C ATOM 466 O LYS A 33 -5.297 -3.663 5.983 1.00 0.00 O ATOM 467 CB LYS A 33 -3.777 -3.683 8.693 1.00 0.00 C ATOM 468 CG LYS A 33 -3.694 -4.418 10.033 1.00 0.00 C ATOM 469 CD LYS A 33 -2.251 -4.389 10.542 1.00 0.00 C ATOM 470 CE LYS A 33 -1.979 -5.644 11.374 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.908 -5.358 12.370 1.00 0.00 N ATOM 0 H LYS A 33 -6.122 -5.195 7.586 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.624 -2.675 9.049 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.312 -4.281 7.909 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.227 -2.744 8.747 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.357 -3.948 10.760 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.029 -5.449 9.916 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.558 -4.339 9.702 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.085 -3.497 11.145 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.889 -5.960 11.884 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.676 -6.465 10.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.723 -6.211 12.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.039 -5.076 11.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.214 -4.587 12.997 1.00 0.00 H new ATOM 485 N CYS A 34 -5.489 -1.627 6.743 1.00 0.00 N ATOM 486 CA CYS A 34 -5.628 -1.095 5.362 1.00 0.00 C ATOM 487 C CYS A 34 -4.259 -0.857 4.736 1.00 0.00 C ATOM 488 O CYS A 34 -3.265 -0.673 5.411 1.00 0.00 O ATOM 489 CB CYS A 34 -6.376 0.227 5.396 1.00 0.00 C ATOM 490 SG CYS A 34 -8.019 -0.023 6.101 1.00 0.00 S ATOM 0 H CYS A 34 -5.524 -0.931 7.487 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.176 -1.828 4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.822 0.954 5.989 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.460 0.635 4.389 1.00 0.00 H new ATOM 495 N LYS A 35 -4.219 -0.863 3.436 1.00 0.00 N ATOM 496 CA LYS A 35 -2.947 -0.638 2.708 1.00 0.00 C ATOM 497 C LYS A 35 -3.220 0.340 1.572 1.00 0.00 C ATOM 498 O LYS A 35 -4.122 0.155 0.783 1.00 0.00 O ATOM 499 CB LYS A 35 -2.453 -1.959 2.129 1.00 0.00 C ATOM 500 CG LYS A 35 -1.378 -2.551 3.043 1.00 0.00 C ATOM 501 CD LYS A 35 -0.839 -3.845 2.430 1.00 0.00 C ATOM 502 CE LYS A 35 0.204 -4.457 3.366 1.00 0.00 C ATOM 503 NZ LYS A 35 1.571 -4.135 2.866 1.00 0.00 N ATOM 0 H LYS A 35 -5.030 -1.017 2.838 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.189 -0.238 3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.284 -2.657 2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.048 -1.801 1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.567 -1.835 3.178 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.795 -2.750 4.030 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.654 -4.550 2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.394 -3.641 1.456 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.074 -4.069 4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.070 -5.537 3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.255 -4.224 3.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.826 -4.795 2.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.587 -3.161 2.501 1.00 0.00 H new ATOM 517 N CYS A 36 -2.461 1.384 1.494 1.00 0.00 N ATOM 518 CA CYS A 36 -2.691 2.387 0.418 1.00 0.00 C ATOM 519 C CYS A 36 -1.703 2.208 -0.733 1.00 0.00 C ATOM 520 O CYS A 36 -0.501 2.229 -0.556 1.00 0.00 O ATOM 521 CB CYS A 36 -2.561 3.795 0.994 1.00 0.00 C ATOM 522 SG CYS A 36 -4.081 4.223 1.874 1.00 0.00 S ATOM 0 H CYS A 36 -1.688 1.593 2.126 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.697 2.238 0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.708 3.846 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.376 4.512 0.194 1.00 0.00 H new ATOM 527 N TYR A 37 -2.222 2.045 -1.920 1.00 0.00 N ATOM 528 CA TYR A 37 -1.366 1.877 -3.111 1.00 0.00 C ATOM 529 C TYR A 37 -1.771 2.923 -4.157 1.00 0.00 C ATOM 530 O TYR A 37 -2.715 2.719 -4.897 1.00 0.00 O ATOM 531 CB TYR A 37 -1.586 0.479 -3.675 1.00 0.00 C ATOM 532 CG TYR A 37 -0.865 -0.533 -2.817 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.533 -0.581 -2.818 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.596 -1.422 -2.018 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.203 -1.519 -2.022 1.00 0.00 C ATOM 536 CE2 TYR A 37 -0.927 -2.359 -1.222 1.00 0.00 C ATOM 537 CZ TYR A 37 0.472 -2.407 -1.224 1.00 0.00 C ATOM 538 OH TYR A 37 1.132 -3.331 -0.439 1.00 0.00 O ATOM 0 H TYR A 37 -3.224 2.022 -2.110 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.316 2.006 -2.850 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.652 0.252 -3.705 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.220 0.428 -4.700 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.096 0.105 -3.433 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.675 -1.384 -2.016 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.282 -1.557 -2.024 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.490 -3.045 -0.606 1.00 0.00 H new ATOM 0 HH TYR A 37 2.002 -2.970 -0.170 1.00 0.00 H new ATOM 548 N PRO A 38 -1.053 4.019 -4.180 1.00 0.00 N ATOM 549 CA PRO A 38 -1.329 5.117 -5.124 1.00 0.00 C ATOM 550 C PRO A 38 -1.197 4.617 -6.565 1.00 0.00 C ATOM 551 O PRO A 38 -0.400 3.748 -6.860 1.00 0.00 O ATOM 552 CB PRO A 38 -0.261 6.176 -4.818 1.00 0.00 C ATOM 553 CG PRO A 38 0.619 5.638 -3.662 1.00 0.00 C ATOM 554 CD PRO A 38 0.085 4.249 -3.274 1.00 0.00 C ATOM 0 HA PRO A 38 -2.338 5.514 -5.018 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.347 6.373 -5.701 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.728 7.120 -4.536 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.662 5.573 -3.973 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.583 6.314 -2.808 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.850 3.482 -3.397 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.228 4.223 -2.230 1.00 0.00 H new ATOM 562 N HIS A 39 -1.973 5.156 -7.464 1.00 0.00 N ATOM 563 CA HIS A 39 -1.891 4.710 -8.883 1.00 0.00 C ATOM 564 C HIS A 39 -0.869 5.568 -9.631 1.00 0.00 C ATOM 565 O HIS A 39 -0.484 5.178 -10.722 1.00 0.00 O ATOM 566 CB HIS A 39 -3.263 4.858 -9.544 1.00 0.00 C ATOM 567 CG HIS A 39 -3.611 6.317 -9.654 1.00 0.00 C ATOM 568 ND1 HIS A 39 -3.134 7.426 -9.001 1.00 0.00 N flip ATOM 569 CD2 HIS A 39 -4.573 6.782 -10.536 1.00 0.00 C flip ATOM 570 CE1 HIS A 39 -3.788 8.562 -9.468 1.00 0.00 C flip ATOM 571 NE2 HIS A 39 -4.644 8.117 -10.392 1.00 0.00 N flip ATOM 572 OXT HIS A 39 -0.488 6.598 -9.101 1.00 0.00 O ATOM 0 H HIS A 39 -2.660 5.886 -7.277 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.581 3.665 -8.917 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.254 4.400 -10.533 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.019 4.336 -8.958 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.159 6.181 -11.216 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.636 9.583 -9.152 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.275 8.717 -10.924 1.00 0.00 H new TER 580 HIS A 39