USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -0.374 USER MOD Single : A 1 THR N :NH3+ -114:sc= -0.947! (180deg=-3.27!) USER MOD Single : A 1 THR OG1 : rot 113:sc= 0.112! USER MOD Single : A 4 ASN : amide:sc= -0.481 K(o=-0.48,f=-5.7!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc=-0.00907 K(o=-0.0091,f=-1.5!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00589 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.11 K(o=-1.1,f=-0.017) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 10:sc= -2.34! USER MOD Single : A 39 HIS : no HD1:sc= -0.0539 X(o=-0.054,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.856 4.501 0.223 1.00 0.00 N ATOM 2 CA THR A 1 1.351 4.683 1.617 1.00 0.00 C ATOM 3 C THR A 1 0.685 3.652 2.529 1.00 0.00 C ATOM 4 O THR A 1 -0.362 3.894 3.095 1.00 0.00 O ATOM 5 CB THR A 1 1.004 6.092 2.105 1.00 0.00 C ATOM 6 OG1 THR A 1 0.569 6.880 1.005 1.00 0.00 O ATOM 7 CG2 THR A 1 2.240 6.733 2.739 1.00 0.00 C ATOM 0 H1 THR A 1 1.639 4.186 -0.385 1.00 0.00 H new ATOM 0 H2 THR A 1 0.101 3.786 0.213 1.00 0.00 H new ATOM 0 H3 THR A 1 0.483 5.404 -0.133 1.00 0.00 H new ATOM 0 HA THR A 1 2.432 4.548 1.639 1.00 0.00 H new ATOM 0 HB THR A 1 0.207 6.034 2.847 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.382 7.091 1.110 1.00 0.00 H new ATOM 0 HG21 THR A 1 1.992 7.736 3.086 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.571 6.128 3.583 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.039 6.792 2.000 1.00 0.00 H new ATOM 17 N ILE A 2 1.285 2.504 2.679 1.00 0.00 N ATOM 18 CA ILE A 2 0.698 1.462 3.550 1.00 0.00 C ATOM 19 C ILE A 2 0.292 2.090 4.880 1.00 0.00 C ATOM 20 O ILE A 2 1.109 2.632 5.597 1.00 0.00 O ATOM 21 CB ILE A 2 1.740 0.378 3.791 1.00 0.00 C ATOM 22 CG1 ILE A 2 3.034 1.019 4.299 1.00 0.00 C ATOM 23 CG2 ILE A 2 2.018 -0.367 2.484 1.00 0.00 C ATOM 24 CD1 ILE A 2 3.364 0.469 5.687 1.00 0.00 C ATOM 0 H ILE A 2 2.164 2.246 2.230 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.181 1.026 3.074 1.00 0.00 H new ATOM 0 HB ILE A 2 1.365 -0.325 4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.852 0.809 3.609 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.923 2.102 4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.764 -1.142 2.659 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.097 -0.824 2.123 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.391 0.334 1.738 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.285 0.925 6.049 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.550 0.701 6.373 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.492 -0.612 5.629 1.00 0.00 H new ATOM 36 N ILE A 3 -0.966 2.038 5.207 1.00 0.00 N ATOM 37 CA ILE A 3 -1.427 2.644 6.469 1.00 0.00 C ATOM 38 C ILE A 3 -1.681 1.554 7.515 1.00 0.00 C ATOM 39 O ILE A 3 -2.217 0.506 7.216 1.00 0.00 O ATOM 40 CB ILE A 3 -2.706 3.419 6.184 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.884 2.454 6.027 1.00 0.00 C ATOM 42 CG2 ILE A 3 -2.527 4.204 4.886 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.091 3.218 5.476 1.00 0.00 C ATOM 0 H ILE A 3 -1.695 1.597 4.646 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.667 3.317 6.865 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.910 4.097 7.013 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.615 1.640 5.354 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.131 2.004 6.988 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.437 4.764 4.671 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.692 4.896 4.992 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.324 3.513 4.068 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.933 2.535 5.362 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.362 4.017 6.166 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.838 3.647 4.506 1.00 0.00 H new ATOM 55 N ASN A 4 -1.293 1.793 8.741 1.00 0.00 N ATOM 56 CA ASN A 4 -1.506 0.772 9.804 1.00 0.00 C ATOM 57 C ASN A 4 -2.883 0.966 10.443 1.00 0.00 C ATOM 58 O ASN A 4 -3.079 0.699 11.612 1.00 0.00 O ATOM 59 CB ASN A 4 -0.423 0.918 10.876 1.00 0.00 C ATOM 60 CG ASN A 4 -0.275 2.391 11.263 1.00 0.00 C ATOM 61 OD1 ASN A 4 -1.142 3.195 10.987 1.00 0.00 O ATOM 62 ND2 ASN A 4 0.797 2.779 11.900 1.00 0.00 N ATOM 0 H ASN A 4 -0.838 2.652 9.050 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.452 -0.223 9.361 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.684 0.326 11.753 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.526 0.533 10.503 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.906 3.758 12.166 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.525 2.103 12.132 1.00 0.00 H new ATOM 69 N VAL A 5 -3.840 1.424 9.685 1.00 0.00 N ATOM 70 CA VAL A 5 -5.204 1.628 10.247 1.00 0.00 C ATOM 71 C VAL A 5 -5.880 0.264 10.417 1.00 0.00 C ATOM 72 O VAL A 5 -5.496 -0.703 9.795 1.00 0.00 O ATOM 73 CB VAL A 5 -6.016 2.504 9.287 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.511 2.367 9.590 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.596 3.965 9.463 1.00 0.00 C ATOM 0 H VAL A 5 -3.736 1.666 8.700 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.144 2.123 11.216 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.829 2.184 8.262 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.080 2.993 8.903 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.813 1.327 9.468 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.705 2.684 10.615 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.171 4.593 8.782 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.784 4.276 10.490 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.534 4.067 9.242 1.00 0.00 H new ATOM 85 N LYS A 6 -6.877 0.176 11.257 1.00 0.00 N ATOM 86 CA LYS A 6 -7.566 -1.127 11.467 1.00 0.00 C ATOM 87 C LYS A 6 -8.684 -1.285 10.437 1.00 0.00 C ATOM 88 O LYS A 6 -9.183 -0.317 9.897 1.00 0.00 O ATOM 89 CB LYS A 6 -8.156 -1.164 12.874 1.00 0.00 C ATOM 90 CG LYS A 6 -8.868 0.157 13.168 1.00 0.00 C ATOM 91 CD LYS A 6 -9.745 -0.001 14.412 1.00 0.00 C ATOM 92 CE LYS A 6 -11.088 -0.616 14.017 1.00 0.00 C ATOM 93 NZ LYS A 6 -11.541 -1.549 15.088 1.00 0.00 N ATOM 0 H LYS A 6 -7.243 0.953 11.807 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.852 -1.942 11.350 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.857 -1.994 12.963 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.366 -1.334 13.606 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.136 0.950 13.324 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.479 0.451 12.314 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.245 -0.635 15.144 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.902 0.969 14.884 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.829 0.169 13.866 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.992 -1.150 13.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.454 -1.968 14.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.837 -2.304 15.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.648 -1.027 15.981 1.00 0.00 H new ATOM 107 N CYS A 7 -9.073 -2.497 10.144 1.00 0.00 N ATOM 108 CA CYS A 7 -10.147 -2.701 9.131 1.00 0.00 C ATOM 109 C CYS A 7 -10.853 -4.034 9.320 1.00 0.00 C ATOM 110 O CYS A 7 -10.311 -4.984 9.850 1.00 0.00 O ATOM 111 CB CYS A 7 -9.523 -2.726 7.743 1.00 0.00 C ATOM 112 SG CYS A 7 -8.024 -3.736 7.815 1.00 0.00 S ATOM 0 H CYS A 7 -8.696 -3.349 10.559 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.863 -1.888 9.247 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.225 -3.139 7.018 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.284 -1.714 7.415 1.00 0.00 H new ATOM 117 N THR A 8 -12.043 -4.116 8.810 1.00 0.00 N ATOM 118 CA THR A 8 -12.801 -5.387 8.854 1.00 0.00 C ATOM 119 C THR A 8 -12.949 -5.870 7.406 1.00 0.00 C ATOM 120 O THR A 8 -13.327 -6.994 7.142 1.00 0.00 O ATOM 121 CB THR A 8 -14.182 -5.154 9.473 1.00 0.00 C ATOM 122 OG1 THR A 8 -15.104 -4.797 8.453 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.100 -4.027 10.505 1.00 0.00 C ATOM 0 H THR A 8 -12.530 -3.343 8.357 1.00 0.00 H new ATOM 0 HA THR A 8 -12.282 -6.129 9.461 1.00 0.00 H new ATOM 0 HB THR A 8 -14.517 -6.068 9.963 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.988 -4.649 8.849 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.084 -3.863 10.944 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.394 -4.302 11.289 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.763 -3.112 10.018 1.00 0.00 H new ATOM 131 N SER A 9 -12.635 -5.007 6.468 1.00 0.00 N ATOM 132 CA SER A 9 -12.726 -5.364 5.025 1.00 0.00 C ATOM 133 C SER A 9 -12.026 -4.266 4.218 1.00 0.00 C ATOM 134 O SER A 9 -12.187 -3.098 4.511 1.00 0.00 O ATOM 135 CB SER A 9 -14.194 -5.450 4.607 1.00 0.00 C ATOM 136 OG SER A 9 -14.839 -4.219 4.905 1.00 0.00 O ATOM 0 H SER A 9 -12.315 -4.056 6.650 1.00 0.00 H new ATOM 0 HA SER A 9 -12.252 -6.329 4.844 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.269 -5.664 3.541 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.686 -6.268 5.132 1.00 0.00 H new ATOM 0 HG SER A 9 -15.780 -4.270 4.637 1.00 0.00 H new ATOM 142 N PRO A 10 -11.273 -4.659 3.226 1.00 0.00 N ATOM 143 CA PRO A 10 -10.553 -3.698 2.376 1.00 0.00 C ATOM 144 C PRO A 10 -11.542 -2.737 1.715 1.00 0.00 C ATOM 145 O PRO A 10 -11.167 -1.704 1.195 1.00 0.00 O ATOM 146 CB PRO A 10 -9.838 -4.558 1.329 1.00 0.00 C ATOM 147 CG PRO A 10 -10.142 -6.042 1.654 1.00 0.00 C ATOM 148 CD PRO A 10 -11.078 -6.074 2.872 1.00 0.00 C ATOM 0 HA PRO A 10 -9.851 -3.084 2.940 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.184 -4.307 0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.764 -4.374 1.351 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.610 -6.532 0.800 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.220 -6.583 1.866 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.025 -6.557 2.632 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.636 -6.632 3.697 1.00 0.00 H new ATOM 156 N LYS A 11 -12.807 -3.061 1.739 1.00 0.00 N ATOM 157 CA LYS A 11 -13.816 -2.156 1.122 1.00 0.00 C ATOM 158 C LYS A 11 -13.846 -0.843 1.908 1.00 0.00 C ATOM 159 O LYS A 11 -13.897 0.231 1.343 1.00 0.00 O ATOM 160 CB LYS A 11 -15.196 -2.816 1.170 1.00 0.00 C ATOM 161 CG LYS A 11 -15.914 -2.595 -0.162 1.00 0.00 C ATOM 162 CD LYS A 11 -17.397 -2.318 0.096 1.00 0.00 C ATOM 163 CE LYS A 11 -17.970 -1.489 -1.055 1.00 0.00 C ATOM 164 NZ LYS A 11 -18.712 -0.321 -0.503 1.00 0.00 N ATOM 0 H LYS A 11 -13.183 -3.911 2.158 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.552 -1.960 0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.094 -3.883 1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.784 -2.396 1.986 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.464 -1.757 -0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.803 -3.474 -0.797 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.942 -3.257 0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.519 -1.784 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.166 -1.148 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.635 -2.102 -1.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.102 0.243 -1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.488 -0.657 0.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.065 0.267 0.059 1.00 0.00 H new ATOM 178 N GLN A 12 -13.806 -0.925 3.210 1.00 0.00 N ATOM 179 CA GLN A 12 -13.822 0.308 4.040 1.00 0.00 C ATOM 180 C GLN A 12 -12.446 0.978 3.980 1.00 0.00 C ATOM 181 O GLN A 12 -12.243 2.051 4.512 1.00 0.00 O ATOM 182 CB GLN A 12 -14.140 -0.069 5.487 1.00 0.00 C ATOM 183 CG GLN A 12 -15.437 -0.880 5.531 1.00 0.00 C ATOM 184 CD GLN A 12 -16.017 -0.837 6.946 1.00 0.00 C ATOM 185 OE1 GLN A 12 -15.297 -0.972 7.914 1.00 0.00 O ATOM 186 NE2 GLN A 12 -17.299 -0.652 7.107 1.00 0.00 N ATOM 0 H GLN A 12 -13.763 -1.798 3.735 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.578 0.997 3.664 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.321 -0.650 5.911 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.240 0.830 6.094 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.156 -0.475 4.819 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.244 -1.912 5.237 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.904 -0.539 6.294 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.696 -0.621 8.046 1.00 0.00 H new ATOM 195 N CYS A 13 -11.499 0.348 3.338 1.00 0.00 N ATOM 196 CA CYS A 13 -10.137 0.935 3.245 1.00 0.00 C ATOM 197 C CYS A 13 -10.073 1.910 2.069 1.00 0.00 C ATOM 198 O CYS A 13 -9.269 2.817 2.047 1.00 0.00 O ATOM 199 CB CYS A 13 -9.131 -0.188 3.014 1.00 0.00 C ATOM 200 SG CYS A 13 -9.089 -1.276 4.460 1.00 0.00 S ATOM 0 H CYS A 13 -11.614 -0.552 2.873 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.906 1.466 4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.405 -0.758 2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.141 0.229 2.832 1.00 0.00 H new ATOM 205 N LEU A 14 -10.897 1.711 1.081 1.00 0.00 N ATOM 206 CA LEU A 14 -10.887 2.590 -0.100 1.00 0.00 C ATOM 207 C LEU A 14 -11.416 3.998 0.217 1.00 0.00 C ATOM 208 O LEU A 14 -10.815 4.972 -0.190 1.00 0.00 O ATOM 209 CB LEU A 14 -11.749 1.940 -1.152 1.00 0.00 C ATOM 210 CG LEU A 14 -10.914 0.883 -1.850 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.307 -0.495 -1.334 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.157 0.970 -3.346 1.00 0.00 C ATOM 0 H LEU A 14 -11.587 0.960 1.049 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.861 2.715 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.632 1.490 -0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.102 2.682 -1.868 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.856 1.048 -1.646 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.708 -1.256 -1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.132 -0.545 -0.259 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.363 -0.672 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.561 0.214 -3.856 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.213 0.800 -3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.872 1.959 -3.704 1.00 0.00 H new ATOM 224 N PRO A 15 -12.529 4.082 0.911 1.00 0.00 N ATOM 225 CA PRO A 15 -13.127 5.386 1.246 1.00 0.00 C ATOM 226 C PRO A 15 -12.107 6.273 1.970 1.00 0.00 C ATOM 227 O PRO A 15 -11.860 7.386 1.550 1.00 0.00 O ATOM 228 CB PRO A 15 -14.329 5.056 2.140 1.00 0.00 C ATOM 229 CG PRO A 15 -14.451 3.512 2.206 1.00 0.00 C ATOM 230 CD PRO A 15 -13.271 2.913 1.421 1.00 0.00 C ATOM 0 HA PRO A 15 -13.434 5.944 0.361 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.191 5.473 3.138 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.240 5.496 1.735 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.433 3.171 3.241 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.399 3.185 1.779 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.643 2.294 2.061 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.619 2.278 0.606 1.00 0.00 H new ATOM 238 N PRO A 16 -11.529 5.755 3.024 1.00 0.00 N ATOM 239 CA PRO A 16 -10.516 6.499 3.793 1.00 0.00 C ATOM 240 C PRO A 16 -9.293 6.726 2.908 1.00 0.00 C ATOM 241 O PRO A 16 -8.730 7.802 2.856 1.00 0.00 O ATOM 242 CB PRO A 16 -10.160 5.579 4.967 1.00 0.00 C ATOM 243 CG PRO A 16 -10.969 4.267 4.801 1.00 0.00 C ATOM 244 CD PRO A 16 -11.828 4.404 3.534 1.00 0.00 C ATOM 0 HA PRO A 16 -10.868 7.472 4.135 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.090 5.370 4.978 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.401 6.059 5.916 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.298 3.412 4.717 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.599 4.093 5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.576 3.639 2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.888 4.292 3.760 1.00 0.00 H new ATOM 252 N CYS A 17 -8.891 5.706 2.208 1.00 0.00 N ATOM 253 CA CYS A 17 -7.712 5.817 1.306 1.00 0.00 C ATOM 254 C CYS A 17 -8.104 6.595 0.047 1.00 0.00 C ATOM 255 O CYS A 17 -7.284 6.863 -0.806 1.00 0.00 O ATOM 256 CB CYS A 17 -7.250 4.416 0.902 1.00 0.00 C ATOM 257 SG CYS A 17 -5.580 4.511 0.212 1.00 0.00 S ATOM 0 H CYS A 17 -9.334 4.787 2.222 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.907 6.338 1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.261 3.754 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.935 3.992 0.168 1.00 0.00 H new ATOM 262 N LYS A 18 -9.351 6.953 -0.079 1.00 0.00 N ATOM 263 CA LYS A 18 -9.788 7.708 -1.286 1.00 0.00 C ATOM 264 C LYS A 18 -9.892 9.196 -0.940 1.00 0.00 C ATOM 265 O LYS A 18 -10.056 10.035 -1.803 1.00 0.00 O ATOM 266 CB LYS A 18 -11.147 7.178 -1.750 1.00 0.00 C ATOM 267 CG LYS A 18 -11.752 8.129 -2.783 1.00 0.00 C ATOM 268 CD LYS A 18 -12.730 7.358 -3.675 1.00 0.00 C ATOM 269 CE LYS A 18 -13.665 6.510 -2.808 1.00 0.00 C ATOM 270 NZ LYS A 18 -15.075 6.928 -3.047 1.00 0.00 N ATOM 0 H LYS A 18 -10.086 6.756 0.601 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.063 7.578 -2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.031 6.184 -2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.819 7.079 -0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.268 8.947 -2.281 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.963 8.574 -3.390 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.311 8.054 -4.279 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.180 6.719 -4.366 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.542 5.454 -3.046 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.412 6.631 -1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.712 6.353 -2.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.186 7.932 -2.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.312 6.791 -4.050 1.00 0.00 H new ATOM 284 N ALA A 19 -9.790 9.528 0.319 1.00 0.00 N ATOM 285 CA ALA A 19 -9.874 10.959 0.725 1.00 0.00 C ATOM 286 C ALA A 19 -8.459 11.529 0.871 1.00 0.00 C ATOM 287 O ALA A 19 -8.271 12.721 1.017 1.00 0.00 O ATOM 288 CB ALA A 19 -10.607 11.065 2.065 1.00 0.00 C ATOM 0 H ALA A 19 -9.652 8.868 1.084 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.418 11.523 -0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.669 12.111 2.364 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.612 10.656 1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.062 10.503 2.823 1.00 0.00 H new ATOM 294 N GLN A 20 -7.463 10.684 0.834 1.00 0.00 N ATOM 295 CA GLN A 20 -6.060 11.171 0.972 1.00 0.00 C ATOM 296 C GLN A 20 -5.448 11.373 -0.417 1.00 0.00 C ATOM 297 O GLN A 20 -4.994 12.448 -0.755 1.00 0.00 O ATOM 298 CB GLN A 20 -5.238 10.137 1.744 1.00 0.00 C ATOM 299 CG GLN A 20 -4.109 10.839 2.499 1.00 0.00 C ATOM 300 CD GLN A 20 -3.134 9.795 3.045 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.366 8.608 2.923 1.00 0.00 O ATOM 302 NE2 GLN A 20 -2.045 10.187 3.646 1.00 0.00 N ATOM 0 H GLN A 20 -7.561 9.676 0.714 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.056 12.118 1.511 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.877 9.598 2.444 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.825 9.399 1.056 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.587 11.528 1.835 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.518 11.433 3.316 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.849 11.183 3.749 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.389 9.498 4.013 1.00 0.00 H new ATOM 311 N PHE A 21 -5.435 10.348 -1.225 1.00 0.00 N ATOM 312 CA PHE A 21 -4.857 10.481 -2.591 1.00 0.00 C ATOM 313 C PHE A 21 -5.943 10.984 -3.541 1.00 0.00 C ATOM 314 O PHE A 21 -5.838 12.045 -4.123 1.00 0.00 O ATOM 315 CB PHE A 21 -4.371 9.115 -3.084 1.00 0.00 C ATOM 316 CG PHE A 21 -3.614 8.400 -1.991 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.312 7.706 -0.997 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.214 8.418 -1.979 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.614 7.033 0.011 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.515 7.743 -0.972 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.215 7.051 0.024 1.00 0.00 C ATOM 0 H PHE A 21 -5.800 9.423 -0.997 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.020 11.179 -2.563 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.222 8.512 -3.400 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.729 9.243 -3.956 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.392 7.690 -1.008 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.674 8.953 -2.746 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.155 6.500 0.779 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.435 7.756 -0.963 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.675 6.531 0.802 1.00 0.00 H new ATOM 331 N GLY A 22 -6.985 10.217 -3.699 1.00 0.00 N ATOM 332 CA GLY A 22 -8.092 10.621 -4.609 1.00 0.00 C ATOM 333 C GLY A 22 -9.001 9.415 -4.843 1.00 0.00 C ATOM 334 O GLY A 22 -8.989 8.465 -4.086 1.00 0.00 O ATOM 0 H GLY A 22 -7.118 9.320 -3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.660 11.442 -4.172 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.690 10.980 -5.556 1.00 0.00 H new ATOM 338 N GLN A 23 -9.785 9.437 -5.883 1.00 0.00 N ATOM 339 CA GLN A 23 -10.685 8.283 -6.152 1.00 0.00 C ATOM 340 C GLN A 23 -9.910 7.197 -6.903 1.00 0.00 C ATOM 341 O GLN A 23 -10.473 6.219 -7.354 1.00 0.00 O ATOM 342 CB GLN A 23 -11.867 8.748 -7.005 1.00 0.00 C ATOM 343 CG GLN A 23 -12.944 7.662 -7.024 1.00 0.00 C ATOM 344 CD GLN A 23 -14.146 8.149 -7.837 1.00 0.00 C ATOM 345 OE1 GLN A 23 -15.240 8.258 -7.319 1.00 0.00 O ATOM 346 NE2 GLN A 23 -13.988 8.447 -9.097 1.00 0.00 N ATOM 0 H GLN A 23 -9.842 10.201 -6.556 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.053 7.880 -5.208 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.277 9.674 -6.602 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.534 8.962 -8.021 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.544 6.746 -7.459 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.253 7.423 -6.006 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.070 8.355 -9.531 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -14.783 8.772 -9.648 1.00 0.00 H new ATOM 355 N SER A 24 -8.622 7.362 -7.044 1.00 0.00 N ATOM 356 CA SER A 24 -7.813 6.346 -7.768 1.00 0.00 C ATOM 357 C SER A 24 -6.944 5.570 -6.776 1.00 0.00 C ATOM 358 O SER A 24 -6.424 4.516 -7.085 1.00 0.00 O ATOM 359 CB SER A 24 -6.914 7.055 -8.779 1.00 0.00 C ATOM 360 OG SER A 24 -6.320 8.190 -8.162 1.00 0.00 O ATOM 0 H SER A 24 -8.096 8.160 -6.687 1.00 0.00 H new ATOM 0 HA SER A 24 -8.478 5.651 -8.282 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.141 6.374 -9.136 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.496 7.362 -9.648 1.00 0.00 H new ATOM 0 HG SER A 24 -5.741 8.647 -8.807 1.00 0.00 H new ATOM 366 N ALA A 25 -6.777 6.080 -5.587 1.00 0.00 N ATOM 367 CA ALA A 25 -5.938 5.368 -4.585 1.00 0.00 C ATOM 368 C ALA A 25 -6.449 3.937 -4.410 1.00 0.00 C ATOM 369 O ALA A 25 -7.534 3.714 -3.911 1.00 0.00 O ATOM 370 CB ALA A 25 -6.014 6.101 -3.245 1.00 0.00 C ATOM 0 H ALA A 25 -7.185 6.958 -5.267 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.905 5.344 -4.931 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.400 5.580 -2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.648 7.121 -3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.048 6.125 -2.902 1.00 0.00 H new ATOM 376 N GLY A 26 -5.674 2.963 -4.805 1.00 0.00 N ATOM 377 CA GLY A 26 -6.121 1.550 -4.644 1.00 0.00 C ATOM 378 C GLY A 26 -5.611 1.027 -3.305 1.00 0.00 C ATOM 379 O GLY A 26 -4.425 1.019 -3.046 1.00 0.00 O ATOM 0 H GLY A 26 -4.755 3.084 -5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.209 1.491 -4.684 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.738 0.937 -5.460 1.00 0.00 H new ATOM 383 N ALA A 27 -6.490 0.606 -2.443 1.00 0.00 N ATOM 384 CA ALA A 27 -6.032 0.108 -1.117 1.00 0.00 C ATOM 385 C ALA A 27 -6.722 -1.213 -0.768 1.00 0.00 C ATOM 386 O ALA A 27 -7.756 -1.553 -1.307 1.00 0.00 O ATOM 387 CB ALA A 27 -6.357 1.154 -0.048 1.00 0.00 C ATOM 0 H ALA A 27 -7.498 0.584 -2.596 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.956 -0.064 -1.157 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.024 0.795 0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.846 2.087 -0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.433 1.326 -0.022 1.00 0.00 H new ATOM 393 N LYS A 28 -6.146 -1.956 0.142 1.00 0.00 N ATOM 394 CA LYS A 28 -6.744 -3.259 0.552 1.00 0.00 C ATOM 395 C LYS A 28 -6.501 -3.471 2.051 1.00 0.00 C ATOM 396 O LYS A 28 -5.933 -2.631 2.718 1.00 0.00 O ATOM 397 CB LYS A 28 -6.081 -4.390 -0.231 1.00 0.00 C ATOM 398 CG LYS A 28 -6.552 -4.351 -1.686 1.00 0.00 C ATOM 399 CD LYS A 28 -7.275 -5.655 -2.026 1.00 0.00 C ATOM 400 CE LYS A 28 -7.290 -5.849 -3.544 1.00 0.00 C ATOM 401 NZ LYS A 28 -6.062 -6.582 -3.962 1.00 0.00 N ATOM 0 H LYS A 28 -5.280 -1.712 0.622 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.815 -3.254 0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.997 -4.290 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.331 -5.352 0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.219 -3.503 -1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.700 -4.212 -2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.775 -6.496 -1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.295 -5.629 -1.642 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.178 -6.406 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.338 -4.882 -4.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.071 -6.714 -4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.221 -6.034 -3.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.036 -7.510 -3.494 1.00 0.00 H new ATOM 415 N CYS A 29 -6.926 -4.582 2.589 1.00 0.00 N ATOM 416 CA CYS A 29 -6.719 -4.835 4.035 1.00 0.00 C ATOM 417 C CYS A 29 -6.595 -6.328 4.312 1.00 0.00 C ATOM 418 O CYS A 29 -7.497 -7.102 4.056 1.00 0.00 O ATOM 419 CB CYS A 29 -7.897 -4.233 4.819 1.00 0.00 C ATOM 420 SG CYS A 29 -8.224 -5.129 6.366 1.00 0.00 S ATOM 0 H CYS A 29 -7.409 -5.325 2.084 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.790 -4.364 4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.684 -3.188 5.045 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.791 -4.249 4.196 1.00 0.00 H new ATOM 425 N MET A 30 -5.499 -6.724 4.888 1.00 0.00 N ATOM 426 CA MET A 30 -5.333 -8.152 5.249 1.00 0.00 C ATOM 427 C MET A 30 -5.986 -8.318 6.614 1.00 0.00 C ATOM 428 O MET A 30 -5.396 -7.978 7.616 1.00 0.00 O ATOM 429 CB MET A 30 -3.846 -8.505 5.333 1.00 0.00 C ATOM 430 CG MET A 30 -3.185 -8.267 3.973 1.00 0.00 C ATOM 431 SD MET A 30 -2.602 -9.844 3.301 1.00 0.00 S ATOM 432 CE MET A 30 -0.841 -9.600 3.642 1.00 0.00 C ATOM 0 H MET A 30 -4.712 -6.120 5.124 1.00 0.00 H new ATOM 0 HA MET A 30 -5.785 -8.808 4.505 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.360 -7.897 6.096 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.725 -9.547 5.630 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.896 -7.808 3.286 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.351 -7.574 4.079 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.280 -10.471 3.302 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.488 -8.713 3.116 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.693 -9.469 4.714 1.00 0.00 H new ATOM 442 N ASN A 31 -7.213 -8.800 6.634 1.00 0.00 N ATOM 443 CA ASN A 31 -7.994 -8.961 7.910 1.00 0.00 C ATOM 444 C ASN A 31 -7.231 -8.392 9.109 1.00 0.00 C ATOM 445 O ASN A 31 -6.829 -9.112 10.002 1.00 0.00 O ATOM 446 CB ASN A 31 -8.266 -10.447 8.149 1.00 0.00 C ATOM 447 CG ASN A 31 -9.565 -10.848 7.448 1.00 0.00 C ATOM 448 OD1 ASN A 31 -10.211 -11.800 7.839 1.00 0.00 O ATOM 449 ND2 ASN A 31 -9.979 -10.156 6.422 1.00 0.00 N ATOM 0 H ASN A 31 -7.717 -9.095 5.798 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.930 -8.412 7.808 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.437 -11.045 7.771 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.341 -10.646 9.218 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.845 -10.414 5.948 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.437 -9.357 6.094 1.00 0.00 H new ATOM 456 N GLY A 32 -7.024 -7.096 9.131 1.00 0.00 N ATOM 457 CA GLY A 32 -6.285 -6.488 10.264 1.00 0.00 C ATOM 458 C GLY A 32 -5.968 -5.007 9.994 1.00 0.00 C ATOM 459 O GLY A 32 -6.120 -4.177 10.867 1.00 0.00 O ATOM 0 H GLY A 32 -7.336 -6.442 8.413 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.876 -6.575 11.175 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.358 -7.036 10.432 1.00 0.00 H new ATOM 463 N LYS A 33 -5.518 -4.655 8.811 1.00 0.00 N ATOM 464 CA LYS A 33 -5.196 -3.223 8.553 1.00 0.00 C ATOM 465 C LYS A 33 -5.341 -2.917 7.064 1.00 0.00 C ATOM 466 O LYS A 33 -5.337 -3.808 6.239 1.00 0.00 O ATOM 467 CB LYS A 33 -3.766 -2.926 9.006 1.00 0.00 C ATOM 468 CG LYS A 33 -3.719 -2.877 10.535 1.00 0.00 C ATOM 469 CD LYS A 33 -2.285 -2.610 10.995 1.00 0.00 C ATOM 470 CE LYS A 33 -2.230 -2.619 12.523 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.226 -3.621 12.977 1.00 0.00 N ATOM 0 H LYS A 33 -5.363 -5.290 8.028 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.888 -2.595 9.114 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.088 -3.694 8.634 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.430 -1.976 8.590 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.382 -2.095 10.905 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.076 -3.820 10.950 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.615 -3.369 10.592 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.943 -1.648 10.614 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.965 -1.629 12.894 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.211 -2.860 12.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.188 -3.628 14.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.498 -4.565 12.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.290 -3.371 12.598 1.00 0.00 H new ATOM 485 N CYS A 34 -5.481 -1.667 6.718 1.00 0.00 N ATOM 486 CA CYS A 34 -5.644 -1.304 5.284 1.00 0.00 C ATOM 487 C CYS A 34 -4.277 -1.100 4.635 1.00 0.00 C ATOM 488 O CYS A 34 -3.247 -1.206 5.271 1.00 0.00 O ATOM 489 CB CYS A 34 -6.432 -0.006 5.170 1.00 0.00 C ATOM 490 SG CYS A 34 -8.089 -0.219 5.861 1.00 0.00 S ATOM 0 H CYS A 34 -5.489 -0.881 7.368 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.174 -2.112 4.779 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.910 0.792 5.697 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.502 0.295 4.125 1.00 0.00 H new ATOM 495 N LYS A 35 -4.271 -0.800 3.368 1.00 0.00 N ATOM 496 CA LYS A 35 -2.991 -0.576 2.650 1.00 0.00 C ATOM 497 C LYS A 35 -3.239 0.414 1.521 1.00 0.00 C ATOM 498 O LYS A 35 -4.094 0.211 0.688 1.00 0.00 O ATOM 499 CB LYS A 35 -2.495 -1.898 2.071 1.00 0.00 C ATOM 500 CG LYS A 35 -1.049 -1.744 1.598 1.00 0.00 C ATOM 501 CD LYS A 35 -0.329 -3.089 1.716 1.00 0.00 C ATOM 502 CE LYS A 35 -0.108 -3.425 3.193 1.00 0.00 C ATOM 503 NZ LYS A 35 0.322 -4.846 3.320 1.00 0.00 N ATOM 0 H LYS A 35 -5.108 -0.700 2.794 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.239 -0.182 3.334 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.560 -2.683 2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.130 -2.202 1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.028 -1.397 0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.537 -0.991 2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.919 -3.872 1.239 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.627 -3.048 1.195 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.649 -2.766 3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.027 -3.260 3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.472 -5.075 4.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.415 -5.468 2.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.209 -4.989 2.796 1.00 0.00 H new ATOM 517 N CYS A 36 -2.514 1.490 1.491 1.00 0.00 N ATOM 518 CA CYS A 36 -2.735 2.496 0.411 1.00 0.00 C ATOM 519 C CYS A 36 -1.657 2.400 -0.668 1.00 0.00 C ATOM 520 O CYS A 36 -0.474 2.447 -0.397 1.00 0.00 O ATOM 521 CB CYS A 36 -2.747 3.903 1.005 1.00 0.00 C ATOM 522 SG CYS A 36 -4.350 4.203 1.787 1.00 0.00 S ATOM 0 H CYS A 36 -1.780 1.721 2.161 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.699 2.286 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.946 4.009 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.565 4.642 0.225 1.00 0.00 H new ATOM 527 N TYR A 37 -2.078 2.276 -1.898 1.00 0.00 N ATOM 528 CA TYR A 37 -1.127 2.186 -3.027 1.00 0.00 C ATOM 529 C TYR A 37 -1.378 3.358 -3.987 1.00 0.00 C ATOM 530 O TYR A 37 -2.261 3.290 -4.823 1.00 0.00 O ATOM 531 CB TYR A 37 -1.368 0.873 -3.764 1.00 0.00 C ATOM 532 CG TYR A 37 -0.778 -0.272 -2.977 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.577 -0.257 -2.628 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.585 -1.353 -2.603 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.125 -1.321 -1.903 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.037 -2.419 -1.880 1.00 0.00 C ATOM 537 CZ TYR A 37 0.319 -2.403 -1.530 1.00 0.00 C ATOM 538 OH TYR A 37 0.860 -3.454 -0.820 1.00 0.00 O ATOM 0 H TYR A 37 -3.061 2.233 -2.166 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.101 2.225 -2.660 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.437 0.716 -3.905 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.918 0.914 -4.756 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.200 0.576 -2.918 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.631 -1.365 -2.872 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.170 -1.307 -1.631 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.659 -3.253 -1.592 1.00 0.00 H new ATOM 0 HH TYR A 37 1.764 -3.218 -0.524 1.00 0.00 H new ATOM 548 N PRO A 38 -0.599 4.401 -3.834 1.00 0.00 N ATOM 549 CA PRO A 38 -0.723 5.603 -4.680 1.00 0.00 C ATOM 550 C PRO A 38 -0.476 5.245 -6.149 1.00 0.00 C ATOM 551 O PRO A 38 0.418 4.488 -6.471 1.00 0.00 O ATOM 552 CB PRO A 38 0.363 6.559 -4.167 1.00 0.00 C ATOM 553 CG PRO A 38 1.100 5.852 -3.000 1.00 0.00 C ATOM 554 CD PRO A 38 0.461 4.467 -2.812 1.00 0.00 C ATOM 0 HA PRO A 38 -1.717 6.047 -4.627 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.062 6.808 -4.966 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.081 7.495 -3.828 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.163 5.756 -3.222 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.017 6.438 -2.085 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.193 3.671 -2.949 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.051 4.353 -1.809 1.00 0.00 H new ATOM 562 N HIS A 39 -1.260 5.786 -7.041 1.00 0.00 N ATOM 563 CA HIS A 39 -1.069 5.476 -8.486 1.00 0.00 C ATOM 564 C HIS A 39 -1.625 6.624 -9.332 1.00 0.00 C ATOM 565 O HIS A 39 -1.360 7.766 -8.994 1.00 0.00 O ATOM 566 CB HIS A 39 -1.809 4.183 -8.833 1.00 0.00 C ATOM 567 CG HIS A 39 -0.882 3.259 -9.573 1.00 0.00 C ATOM 568 ND1 HIS A 39 -1.149 2.820 -10.860 1.00 0.00 N ATOM 569 CD2 HIS A 39 0.314 2.684 -9.220 1.00 0.00 C ATOM 570 CE1 HIS A 39 -0.135 2.017 -11.232 1.00 0.00 C ATOM 571 NE2 HIS A 39 0.784 1.900 -10.270 1.00 0.00 N ATOM 572 OXT HIS A 39 -2.307 6.341 -10.304 1.00 0.00 O ATOM 0 H HIS A 39 -2.024 6.429 -6.832 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.006 5.353 -8.693 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.169 3.702 -7.924 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.684 4.405 -9.445 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.814 2.819 -8.272 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -0.072 1.527 -12.192 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.645 1.354 -10.298 1.00 0.00 H new TER 580 HIS A 39