USER MOD reduce.3.24.130724 H: found=0, std=0, add=602, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 601 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 41 CYS SG : rot 47:sc= -5.03! USER MOD Set 1.2: A 51 THR OG1 : rot 84:sc= 1.02 USER MOD Set 2.1: A 30 HIS : no HD1:sc= -0.0253 K(o=-2.9,f=-3.7) USER MOD Set 2.2: A 70 ASN : amide:sc= -2.86! C(o=-2.9!,f=-8.6!) USER MOD Single : A 10 THR OG1 : rot -20:sc= 0.757 USER MOD Single : A 16 ASN : amide:sc= -2.5 K(o=-2.5,f=-3.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0852 K(o=-0.085,f=-0.86) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0733 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 34 GLN : amide:sc= -0.0345 K(o=-0.035,f=-0.97) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot 173:sc= -2.8! USER MOD Single : A 50 HIS : no HD1:sc= -1.2 X(o=-1.2,f=-0.75) USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= 0.288 (180deg=0.159) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -0.286 K(o=-0.29,f=-1.8!) USER MOD Single : A 59 SER OG : rot 64:sc= 1.24 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 78 TYR OH : rot 130:sc= -1.19 USER MOD Single : A 80 MET CE :methyl -138:sc= -0.035 (180deg=-1.16) USER MOD ----------------------------------------------------------------- ATOM 103 N THR A 10 0.099 -14.631 -4.686 1.00 0.00 N ATOM 104 CA THR A 10 0.270 -13.191 -4.595 1.00 0.00 C ATOM 105 C THR A 10 0.112 -12.548 -5.974 1.00 0.00 C ATOM 106 O THR A 10 0.393 -13.177 -6.993 1.00 0.00 O ATOM 107 CB THR A 10 1.630 -12.916 -3.949 1.00 0.00 C ATOM 108 OG1 THR A 10 2.476 -13.936 -4.474 1.00 0.00 O ATOM 109 CG2 THR A 10 1.625 -13.176 -2.441 1.00 0.00 C ATOM 0 HA THR A 10 -0.500 -12.740 -3.970 1.00 0.00 H new ATOM 0 HB THR A 10 1.919 -11.882 -4.138 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.927 -14.674 -4.813 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.613 -12.966 -2.032 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.889 -12.529 -1.963 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.369 -14.218 -2.252 1.00 0.00 H new ATOM 117 N VAL A 11 -0.339 -11.302 -5.962 1.00 0.00 N ATOM 118 CA VAL A 11 -0.538 -10.566 -7.199 1.00 0.00 C ATOM 119 C VAL A 11 0.504 -9.450 -7.297 1.00 0.00 C ATOM 120 O VAL A 11 0.986 -8.954 -6.279 1.00 0.00 O ATOM 121 CB VAL A 11 -1.976 -10.049 -7.274 1.00 0.00 C ATOM 122 CG1 VAL A 11 -2.968 -11.205 -7.411 1.00 0.00 C ATOM 123 CG2 VAL A 11 -2.311 -9.180 -6.059 1.00 0.00 C ATOM 0 H VAL A 11 -0.572 -10.784 -5.115 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.396 -11.220 -8.060 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.062 -9.427 -8.165 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.983 -10.810 -7.462 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.751 -11.765 -8.320 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.879 -11.865 -6.548 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.339 -8.826 -6.137 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.199 -9.769 -5.149 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.634 -8.326 -6.025 1.00 0.00 H new ATOM 133 N ARG A 12 0.822 -9.088 -8.531 1.00 0.00 N ATOM 134 CA ARG A 12 1.798 -8.040 -8.776 1.00 0.00 C ATOM 135 C ARG A 12 1.176 -6.665 -8.524 1.00 0.00 C ATOM 136 O ARG A 12 0.374 -6.186 -9.325 1.00 0.00 O ATOM 137 CB ARG A 12 2.322 -8.099 -10.212 1.00 0.00 C ATOM 138 CG ARG A 12 3.498 -9.072 -10.327 1.00 0.00 C ATOM 139 CD ARG A 12 4.277 -8.840 -11.623 1.00 0.00 C ATOM 140 NE ARG A 12 5.259 -9.928 -11.826 1.00 0.00 N ATOM 141 CZ ARG A 12 6.170 -9.945 -12.808 1.00 0.00 C ATOM 142 NH1 ARG A 12 6.230 -8.932 -13.683 1.00 0.00 N ATOM 143 NH2 ARG A 12 7.021 -10.974 -12.915 1.00 0.00 N ATOM 0 H ARG A 12 0.421 -9.502 -9.372 1.00 0.00 H new ATOM 0 HA ARG A 12 2.631 -8.197 -8.091 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.521 -8.410 -10.883 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.636 -7.105 -10.530 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.162 -8.948 -9.472 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.130 -10.098 -10.298 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.589 -8.798 -12.468 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.790 -7.879 -11.581 1.00 0.00 H new ATOM 0 HE ARG A 12 5.241 -10.715 -11.177 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.582 -8.148 -13.601 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.923 -8.944 -14.431 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.975 -11.745 -12.249 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.715 -10.987 -13.663 1.00 0.00 H new ATOM 157 N VAL A 13 1.568 -6.069 -7.408 1.00 0.00 N ATOM 158 CA VAL A 13 1.059 -4.758 -7.040 1.00 0.00 C ATOM 159 C VAL A 13 2.125 -3.701 -7.333 1.00 0.00 C ATOM 160 O VAL A 13 3.311 -3.929 -7.100 1.00 0.00 O ATOM 161 CB VAL A 13 0.608 -4.763 -5.578 1.00 0.00 C ATOM 162 CG1 VAL A 13 0.243 -3.352 -5.112 1.00 0.00 C ATOM 163 CG2 VAL A 13 -0.560 -5.729 -5.369 1.00 0.00 C ATOM 0 H VAL A 13 2.232 -6.470 -6.746 1.00 0.00 H new ATOM 0 HA VAL A 13 0.181 -4.508 -7.636 1.00 0.00 H new ATOM 0 HB VAL A 13 1.443 -5.110 -4.970 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.074 -3.384 -4.070 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.112 -2.701 -5.207 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.569 -2.965 -5.727 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.862 -5.714 -4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.400 -5.424 -5.993 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.251 -6.738 -5.643 1.00 0.00 H new ATOM 173 N VAL A 14 1.665 -2.566 -7.840 1.00 0.00 N ATOM 174 CA VAL A 14 2.564 -1.473 -8.167 1.00 0.00 C ATOM 175 C VAL A 14 2.619 -0.494 -6.992 1.00 0.00 C ATOM 176 O VAL A 14 1.584 -0.129 -6.436 1.00 0.00 O ATOM 177 CB VAL A 14 2.130 -0.812 -9.476 1.00 0.00 C ATOM 178 CG1 VAL A 14 3.065 0.341 -9.845 1.00 0.00 C ATOM 179 CG2 VAL A 14 2.051 -1.837 -10.609 1.00 0.00 C ATOM 0 H VAL A 14 0.681 -2.380 -8.032 1.00 0.00 H new ATOM 0 HA VAL A 14 3.576 -1.846 -8.327 1.00 0.00 H new ATOM 0 HB VAL A 14 1.132 -0.400 -9.327 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.734 0.793 -10.780 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.049 1.090 -9.053 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.080 -0.038 -9.965 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.740 -1.340 -11.528 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.030 -2.293 -10.756 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.326 -2.609 -10.351 1.00 0.00 H new ATOM 189 N ILE A 15 3.835 -0.098 -6.649 1.00 0.00 N ATOM 190 CA ILE A 15 4.038 0.831 -5.551 1.00 0.00 C ATOM 191 C ILE A 15 4.698 2.106 -6.081 1.00 0.00 C ATOM 192 O ILE A 15 5.921 2.176 -6.193 1.00 0.00 O ATOM 193 CB ILE A 15 4.819 0.160 -4.419 1.00 0.00 C ATOM 194 CG1 ILE A 15 4.183 -1.176 -4.031 1.00 0.00 C ATOM 195 CG2 ILE A 15 4.958 1.098 -3.218 1.00 0.00 C ATOM 196 CD1 ILE A 15 2.861 -0.961 -3.292 1.00 0.00 C ATOM 0 H ILE A 15 4.691 -0.404 -7.112 1.00 0.00 H new ATOM 0 HA ILE A 15 3.081 1.123 -5.118 1.00 0.00 H new ATOM 0 HB ILE A 15 5.825 -0.055 -4.779 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.010 -1.774 -4.926 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.869 -1.739 -3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.517 0.597 -2.428 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.488 2.001 -3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.968 1.365 -2.849 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.430 -1.927 -3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.041 -0.384 -2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.168 -0.419 -3.936 1.00 0.00 H new ATOM 208 N ASN A 16 3.858 3.082 -6.395 1.00 0.00 N ATOM 209 CA ASN A 16 4.345 4.350 -6.911 1.00 0.00 C ATOM 210 C ASN A 16 4.704 5.268 -5.741 1.00 0.00 C ATOM 211 O ASN A 16 3.861 5.558 -4.893 1.00 0.00 O ATOM 212 CB ASN A 16 3.274 5.050 -7.749 1.00 0.00 C ATOM 213 CG ASN A 16 3.002 4.282 -9.045 1.00 0.00 C ATOM 214 OD1 ASN A 16 3.696 4.425 -10.038 1.00 0.00 O ATOM 215 ND2 ASN A 16 1.957 3.463 -8.978 1.00 0.00 N ATOM 0 H ASN A 16 2.844 3.020 -6.302 1.00 0.00 H new ATOM 0 HA ASN A 16 5.217 4.149 -7.534 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.353 5.134 -7.172 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.597 6.064 -7.984 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.693 2.906 -9.790 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.419 3.392 -8.114 1.00 0.00 H new ATOM 222 N PHE A 17 5.957 5.699 -5.732 1.00 0.00 N ATOM 223 CA PHE A 17 6.438 6.578 -4.680 1.00 0.00 C ATOM 224 C PHE A 17 7.449 7.588 -5.228 1.00 0.00 C ATOM 225 O PHE A 17 7.894 7.468 -6.369 1.00 0.00 O ATOM 226 CB PHE A 17 7.131 5.694 -3.641 1.00 0.00 C ATOM 227 CG PHE A 17 8.480 5.135 -4.099 1.00 0.00 C ATOM 228 CD1 PHE A 17 9.616 5.859 -3.910 1.00 0.00 C ATOM 229 CD2 PHE A 17 8.543 3.915 -4.695 1.00 0.00 C ATOM 230 CE1 PHE A 17 10.867 5.340 -4.335 1.00 0.00 C ATOM 231 CE2 PHE A 17 9.794 3.396 -5.121 1.00 0.00 C ATOM 232 CZ PHE A 17 10.930 4.120 -4.931 1.00 0.00 C ATOM 0 H PHE A 17 6.653 5.456 -6.436 1.00 0.00 H new ATOM 0 HA PHE A 17 5.605 7.135 -4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.280 6.272 -2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.472 4.863 -3.388 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.566 6.828 -3.437 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.641 3.340 -4.845 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.769 5.915 -4.185 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.844 2.427 -5.596 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.882 3.725 -5.254 1.00 0.00 H new ATOM 242 N LYS A 18 7.781 8.559 -4.391 1.00 0.00 N ATOM 243 CA LYS A 18 8.731 9.588 -4.778 1.00 0.00 C ATOM 244 C LYS A 18 8.079 10.519 -5.802 1.00 0.00 C ATOM 245 O LYS A 18 8.739 11.395 -6.359 1.00 0.00 O ATOM 246 CB LYS A 18 10.037 8.957 -5.264 1.00 0.00 C ATOM 247 CG LYS A 18 11.130 9.069 -4.200 1.00 0.00 C ATOM 248 CD LYS A 18 12.521 8.995 -4.832 1.00 0.00 C ATOM 249 CE LYS A 18 13.565 8.544 -3.809 1.00 0.00 C ATOM 250 NZ LYS A 18 14.851 8.246 -4.478 1.00 0.00 N ATOM 0 H LYS A 18 7.409 8.655 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 18 9.001 10.200 -3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.869 7.908 -5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.364 9.450 -6.180 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.022 10.010 -3.660 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.015 8.268 -3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.506 8.301 -5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.796 9.972 -5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.710 9.323 -3.061 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.208 7.659 -3.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.549 7.941 -3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.712 7.487 -5.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.198 9.100 -4.960 1.00 0.00 H new ATOM 264 N LYS A 19 6.790 10.298 -6.019 1.00 0.00 N ATOM 265 CA LYS A 19 6.041 11.106 -6.966 1.00 0.00 C ATOM 266 C LYS A 19 6.688 10.993 -8.349 1.00 0.00 C ATOM 267 O LYS A 19 6.794 11.983 -9.071 1.00 0.00 O ATOM 268 CB LYS A 19 5.916 12.545 -6.462 1.00 0.00 C ATOM 269 CG LYS A 19 4.641 12.726 -5.635 1.00 0.00 C ATOM 270 CD LYS A 19 4.176 14.184 -5.657 1.00 0.00 C ATOM 271 CE LYS A 19 2.653 14.275 -5.549 1.00 0.00 C ATOM 272 NZ LYS A 19 2.265 15.145 -4.416 1.00 0.00 N ATOM 0 H LYS A 19 6.246 9.571 -5.555 1.00 0.00 H new ATOM 0 HA LYS A 19 5.020 10.736 -7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.786 12.799 -5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.905 13.231 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.854 12.083 -6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.823 12.414 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.636 14.729 -4.832 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.508 14.662 -6.579 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.240 14.670 -6.477 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.232 13.279 -5.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.228 15.196 -4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.643 14.752 -3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.651 16.100 -4.563 1.00 0.00 H new ATOM 286 N THR A 20 7.103 9.778 -8.676 1.00 0.00 N ATOM 287 CA THR A 20 7.735 9.523 -9.958 1.00 0.00 C ATOM 288 C THR A 20 8.217 8.073 -10.037 1.00 0.00 C ATOM 289 O THR A 20 7.955 7.380 -11.019 1.00 0.00 O ATOM 290 CB THR A 20 8.857 10.547 -10.144 1.00 0.00 C ATOM 291 OG1 THR A 20 9.859 9.837 -10.866 1.00 0.00 O ATOM 292 CG2 THR A 20 9.539 10.915 -8.824 1.00 0.00 C ATOM 0 H THR A 20 7.014 8.959 -8.074 1.00 0.00 H new ATOM 0 HA THR A 20 7.027 9.642 -10.778 1.00 0.00 H new ATOM 0 HB THR A 20 8.453 11.447 -10.607 1.00 0.00 H new ATOM 0 HG1 THR A 20 10.623 10.428 -11.031 1.00 0.00 H new ATOM 0 HG21 THR A 20 10.327 11.644 -9.012 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.804 11.343 -8.142 1.00 0.00 H new ATOM 0 HG23 THR A 20 9.972 10.020 -8.376 1.00 0.00 H new ATOM 300 N GLN A 21 8.913 7.657 -8.989 1.00 0.00 N ATOM 301 CA GLN A 21 9.434 6.302 -8.927 1.00 0.00 C ATOM 302 C GLN A 21 8.322 5.323 -8.546 1.00 0.00 C ATOM 303 O GLN A 21 7.349 5.705 -7.897 1.00 0.00 O ATOM 304 CB GLN A 21 10.606 6.209 -7.947 1.00 0.00 C ATOM 305 CG GLN A 21 11.813 6.997 -8.460 1.00 0.00 C ATOM 306 CD GLN A 21 12.991 6.066 -8.752 1.00 0.00 C ATOM 307 OE1 GLN A 21 12.830 4.907 -9.096 1.00 0.00 O ATOM 308 NE2 GLN A 21 14.183 6.637 -8.598 1.00 0.00 N ATOM 0 H GLN A 21 9.128 8.234 -8.176 1.00 0.00 H new ATOM 0 HA GLN A 21 9.807 6.032 -9.915 1.00 0.00 H new ATOM 0 HB2 GLN A 21 10.302 6.595 -6.974 1.00 0.00 H new ATOM 0 HB3 GLN A 21 10.883 5.165 -7.804 1.00 0.00 H new ATOM 0 HG2 GLN A 21 11.540 7.539 -9.365 1.00 0.00 H new ATOM 0 HG3 GLN A 21 12.108 7.741 -7.720 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.247 7.613 -8.307 1.00 0.00 H new ATOM 0 HE22 GLN A 21 15.032 6.099 -8.771 1.00 0.00 H new ATOM 317 N LYS A 22 8.503 4.079 -8.965 1.00 0.00 N ATOM 318 CA LYS A 22 7.527 3.042 -8.676 1.00 0.00 C ATOM 319 C LYS A 22 8.232 1.686 -8.618 1.00 0.00 C ATOM 320 O LYS A 22 9.240 1.477 -9.292 1.00 0.00 O ATOM 321 CB LYS A 22 6.376 3.095 -9.682 1.00 0.00 C ATOM 322 CG LYS A 22 6.896 2.993 -11.117 1.00 0.00 C ATOM 323 CD LYS A 22 6.157 1.901 -11.892 1.00 0.00 C ATOM 324 CE LYS A 22 5.201 2.510 -12.920 1.00 0.00 C ATOM 325 NZ LYS A 22 5.385 1.870 -14.242 1.00 0.00 N ATOM 0 H LYS A 22 9.311 3.766 -9.503 1.00 0.00 H new ATOM 0 HA LYS A 22 7.073 3.207 -7.699 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.679 2.280 -9.485 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.822 4.026 -9.558 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.770 3.951 -11.622 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.964 2.776 -11.106 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.877 1.257 -12.397 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.599 1.272 -11.198 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.171 2.382 -12.588 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.379 3.582 -13.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.729 2.295 -14.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.363 2.014 -14.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.192 0.851 -14.164 1.00 0.00 H new ATOM 339 N THR A 23 7.675 0.799 -7.807 1.00 0.00 N ATOM 340 CA THR A 23 8.237 -0.532 -7.653 1.00 0.00 C ATOM 341 C THR A 23 7.130 -1.587 -7.689 1.00 0.00 C ATOM 342 O THR A 23 5.968 -1.281 -7.425 1.00 0.00 O ATOM 343 CB THR A 23 9.055 -0.553 -6.360 1.00 0.00 C ATOM 344 OG1 THR A 23 9.602 -1.867 -6.316 1.00 0.00 O ATOM 345 CG2 THR A 23 8.175 -0.473 -5.110 1.00 0.00 C ATOM 0 H THR A 23 6.840 0.976 -7.249 1.00 0.00 H new ATOM 0 HA THR A 23 8.903 -0.778 -8.480 1.00 0.00 H new ATOM 0 HB THR A 23 9.759 0.279 -6.362 1.00 0.00 H new ATOM 0 HG1 THR A 23 10.149 -1.967 -5.509 1.00 0.00 H new ATOM 0 HG21 THR A 23 8.804 -0.491 -4.220 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.600 0.453 -5.129 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.493 -1.323 -5.090 1.00 0.00 H new ATOM 353 N ILE A 24 7.529 -2.807 -8.017 1.00 0.00 N ATOM 354 CA ILE A 24 6.585 -3.909 -8.091 1.00 0.00 C ATOM 355 C ILE A 24 6.915 -4.931 -7.002 1.00 0.00 C ATOM 356 O ILE A 24 8.080 -5.264 -6.791 1.00 0.00 O ATOM 357 CB ILE A 24 6.560 -4.499 -9.502 1.00 0.00 C ATOM 358 CG1 ILE A 24 6.028 -3.482 -10.513 1.00 0.00 C ATOM 359 CG2 ILE A 24 5.769 -5.808 -9.535 1.00 0.00 C ATOM 360 CD1 ILE A 24 4.536 -3.221 -10.295 1.00 0.00 C ATOM 0 H ILE A 24 8.494 -3.057 -8.235 1.00 0.00 H new ATOM 0 HA ILE A 24 5.571 -3.556 -7.901 1.00 0.00 H new ATOM 0 HB ILE A 24 7.584 -4.734 -9.792 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.582 -2.548 -10.420 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.192 -3.850 -11.526 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.767 -6.206 -10.550 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.232 -6.530 -8.863 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.743 -5.622 -9.216 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.183 -2.494 -11.027 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.983 -4.153 -10.413 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.378 -2.830 -9.290 1.00 0.00 H new ATOM 372 N VAL A 25 5.868 -5.401 -6.339 1.00 0.00 N ATOM 373 CA VAL A 25 6.033 -6.379 -5.277 1.00 0.00 C ATOM 374 C VAL A 25 4.860 -7.361 -5.308 1.00 0.00 C ATOM 375 O VAL A 25 3.754 -7.000 -5.708 1.00 0.00 O ATOM 376 CB VAL A 25 6.182 -5.668 -3.930 1.00 0.00 C ATOM 377 CG1 VAL A 25 7.346 -4.676 -3.960 1.00 0.00 C ATOM 378 CG2 VAL A 25 4.879 -4.973 -3.529 1.00 0.00 C ATOM 0 H VAL A 25 4.903 -5.123 -6.517 1.00 0.00 H new ATOM 0 HA VAL A 25 6.945 -6.957 -5.427 1.00 0.00 H new ATOM 0 HB VAL A 25 6.404 -6.423 -3.176 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.430 -4.184 -2.991 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.272 -5.208 -4.179 1.00 0.00 H new ATOM 0 HG13 VAL A 25 7.167 -3.928 -4.732 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.013 -4.476 -2.568 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.612 -4.235 -4.286 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.082 -5.713 -3.447 1.00 0.00 H new ATOM 388 N ARG A 26 5.141 -8.583 -4.880 1.00 0.00 N ATOM 389 CA ARG A 26 4.123 -9.619 -4.854 1.00 0.00 C ATOM 390 C ARG A 26 3.514 -9.730 -3.455 1.00 0.00 C ATOM 391 O ARG A 26 4.237 -9.800 -2.463 1.00 0.00 O ATOM 392 CB ARG A 26 4.708 -10.975 -5.257 1.00 0.00 C ATOM 393 CG ARG A 26 4.381 -11.301 -6.716 1.00 0.00 C ATOM 394 CD ARG A 26 5.654 -11.362 -7.562 1.00 0.00 C ATOM 395 NE ARG A 26 6.587 -10.289 -7.150 1.00 0.00 N ATOM 396 CZ ARG A 26 7.841 -10.168 -7.606 1.00 0.00 C ATOM 397 NH1 ARG A 26 8.321 -11.053 -8.491 1.00 0.00 N ATOM 398 NH2 ARG A 26 8.616 -9.162 -7.177 1.00 0.00 N ATOM 0 H ARG A 26 6.059 -8.879 -4.548 1.00 0.00 H new ATOM 0 HA ARG A 26 3.349 -9.342 -5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.789 -10.965 -5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.309 -11.755 -4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.858 -12.256 -6.771 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.708 -10.545 -7.119 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.131 -12.335 -7.446 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.405 -11.253 -8.618 1.00 0.00 H new ATOM 0 HE ARG A 26 6.254 -9.599 -6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.732 -11.819 -8.817 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.276 -10.961 -8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.251 -8.489 -6.503 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.571 -9.070 -7.524 1.00 0.00 H new ATOM 412 N VAL A 27 2.189 -9.741 -3.421 1.00 0.00 N ATOM 413 CA VAL A 27 1.474 -9.841 -2.160 1.00 0.00 C ATOM 414 C VAL A 27 0.077 -10.412 -2.415 1.00 0.00 C ATOM 415 O VAL A 27 -0.331 -10.573 -3.564 1.00 0.00 O ATOM 416 CB VAL A 27 1.446 -8.479 -1.465 1.00 0.00 C ATOM 417 CG1 VAL A 27 2.644 -8.318 -0.526 1.00 0.00 C ATOM 418 CG2 VAL A 27 1.394 -7.342 -2.487 1.00 0.00 C ATOM 0 H VAL A 27 1.592 -9.682 -4.246 1.00 0.00 H new ATOM 0 HA VAL A 27 1.986 -10.525 -1.483 1.00 0.00 H new ATOM 0 HB VAL A 27 0.539 -8.429 -0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.600 -7.341 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.618 -9.099 0.234 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.568 -8.399 -1.098 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.375 -6.385 -1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.274 -7.389 -3.128 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.496 -7.441 -3.096 1.00 0.00 H new ATOM 428 N SER A 28 -0.617 -10.701 -1.324 1.00 0.00 N ATOM 429 CA SER A 28 -1.959 -11.250 -1.415 1.00 0.00 C ATOM 430 C SER A 28 -2.978 -10.118 -1.561 1.00 0.00 C ATOM 431 O SER A 28 -2.930 -9.136 -0.822 1.00 0.00 O ATOM 432 CB SER A 28 -2.288 -12.107 -0.191 1.00 0.00 C ATOM 433 OG SER A 28 -2.882 -13.350 -0.553 1.00 0.00 O ATOM 0 H SER A 28 -0.275 -10.565 -0.373 1.00 0.00 H new ATOM 0 HA SER A 28 -2.008 -11.890 -2.296 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.376 -12.293 0.377 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.965 -11.559 0.464 1.00 0.00 H new ATOM 0 HG SER A 28 -3.075 -13.868 0.256 1.00 0.00 H new ATOM 439 N PRO A 29 -3.901 -10.298 -2.544 1.00 0.00 N ATOM 440 CA PRO A 29 -4.930 -9.304 -2.795 1.00 0.00 C ATOM 441 C PRO A 29 -6.016 -9.354 -1.719 1.00 0.00 C ATOM 442 O PRO A 29 -6.792 -8.412 -1.571 1.00 0.00 O ATOM 443 CB PRO A 29 -5.456 -9.625 -4.185 1.00 0.00 C ATOM 444 CG PRO A 29 -5.033 -11.057 -4.470 1.00 0.00 C ATOM 445 CD PRO A 29 -3.988 -11.449 -3.438 1.00 0.00 C ATOM 0 HA PRO A 29 -4.548 -8.284 -2.753 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.540 -9.523 -4.226 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.043 -8.941 -4.926 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.892 -11.726 -4.417 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.625 -11.141 -5.477 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.283 -12.349 -2.898 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -3.027 -11.659 -3.907 1.00 0.00 H new ATOM 453 N HIS A 30 -6.036 -10.464 -0.995 1.00 0.00 N ATOM 454 CA HIS A 30 -7.014 -10.650 0.063 1.00 0.00 C ATOM 455 C HIS A 30 -6.629 -9.797 1.273 1.00 0.00 C ATOM 456 O HIS A 30 -7.426 -8.988 1.746 1.00 0.00 O ATOM 457 CB HIS A 30 -7.167 -12.133 0.407 1.00 0.00 C ATOM 458 CG HIS A 30 -7.748 -12.966 -0.710 1.00 0.00 C ATOM 459 ND1 HIS A 30 -8.957 -12.669 -1.316 1.00 0.00 N ATOM 460 CD2 HIS A 30 -7.274 -14.087 -1.325 1.00 0.00 C ATOM 461 CE1 HIS A 30 -9.190 -13.578 -2.251 1.00 0.00 C ATOM 462 NE2 HIS A 30 -8.146 -14.457 -2.255 1.00 0.00 N ATOM 0 H HIS A 30 -5.390 -11.244 -1.121 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.993 -10.313 -0.278 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.191 -12.535 0.676 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.804 -12.228 1.286 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.346 -14.589 -1.094 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -10.055 -13.617 -2.897 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.051 -15.265 -2.871 1.00 0.00 H new ATOM 470 N ALA A 31 -5.407 -10.007 1.740 1.00 0.00 N ATOM 471 CA ALA A 31 -4.906 -9.268 2.887 1.00 0.00 C ATOM 472 C ALA A 31 -5.197 -7.778 2.694 1.00 0.00 C ATOM 473 O ALA A 31 -5.144 -7.272 1.574 1.00 0.00 O ATOM 474 CB ALA A 31 -3.413 -9.552 3.065 1.00 0.00 C ATOM 0 H ALA A 31 -4.749 -10.679 1.345 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.410 -9.587 3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.037 -8.998 3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.262 -10.619 3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.874 -9.241 2.170 1.00 0.00 H new ATOM 480 N SER A 32 -5.498 -7.118 3.802 1.00 0.00 N ATOM 481 CA SER A 32 -5.797 -5.697 3.769 1.00 0.00 C ATOM 482 C SER A 32 -4.498 -4.889 3.742 1.00 0.00 C ATOM 483 O SER A 32 -3.500 -5.291 4.339 1.00 0.00 O ATOM 484 CB SER A 32 -6.652 -5.286 4.969 1.00 0.00 C ATOM 485 OG SER A 32 -7.286 -6.406 5.582 1.00 0.00 O ATOM 0 H SER A 32 -5.541 -7.541 4.729 1.00 0.00 H new ATOM 0 HA SER A 32 -6.366 -5.489 2.863 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.026 -4.777 5.703 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.410 -4.572 4.647 1.00 0.00 H new ATOM 0 HG SER A 32 -7.821 -6.102 6.345 1.00 0.00 H new ATOM 491 N LEU A 33 -4.552 -3.764 3.044 1.00 0.00 N ATOM 492 CA LEU A 33 -3.392 -2.897 2.932 1.00 0.00 C ATOM 493 C LEU A 33 -2.765 -2.708 4.315 1.00 0.00 C ATOM 494 O LEU A 33 -1.552 -2.543 4.433 1.00 0.00 O ATOM 495 CB LEU A 33 -3.769 -1.584 2.243 1.00 0.00 C ATOM 496 CG LEU A 33 -4.142 -1.685 0.763 1.00 0.00 C ATOM 497 CD1 LEU A 33 -4.995 -0.492 0.329 1.00 0.00 C ATOM 498 CD2 LEU A 33 -2.894 -1.844 -0.107 1.00 0.00 C ATOM 0 H LEU A 33 -5.381 -3.433 2.550 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.633 -3.357 2.298 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.609 -1.144 2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.932 -0.893 2.340 1.00 0.00 H new ATOM 0 HG LEU A 33 -4.748 -2.580 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.246 -0.589 -0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.911 -0.466 0.919 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.437 0.431 0.486 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.187 -1.914 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.242 -0.981 0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.362 -2.751 0.182 1.00 0.00 H new ATOM 510 N GLN A 34 -3.621 -2.740 5.326 1.00 0.00 N ATOM 511 CA GLN A 34 -3.166 -2.575 6.696 1.00 0.00 C ATOM 512 C GLN A 34 -2.069 -3.591 7.018 1.00 0.00 C ATOM 513 O GLN A 34 -1.141 -3.292 7.767 1.00 0.00 O ATOM 514 CB GLN A 34 -4.333 -2.697 7.679 1.00 0.00 C ATOM 515 CG GLN A 34 -3.834 -3.058 9.080 1.00 0.00 C ATOM 516 CD GLN A 34 -4.935 -2.856 10.123 1.00 0.00 C ATOM 517 OE1 GLN A 34 -5.760 -1.963 10.027 1.00 0.00 O ATOM 518 NE2 GLN A 34 -4.900 -3.734 11.122 1.00 0.00 N ATOM 0 H GLN A 34 -4.626 -2.878 5.224 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.748 -1.574 6.801 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.882 -1.756 7.716 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -5.030 -3.459 7.329 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.500 -4.095 9.095 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.971 -2.442 9.333 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.181 -4.457 11.140 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.592 -3.684 11.869 1.00 0.00 H new ATOM 527 N GLU A 35 -2.212 -4.773 6.436 1.00 0.00 N ATOM 528 CA GLU A 35 -1.245 -5.835 6.651 1.00 0.00 C ATOM 529 C GLU A 35 -0.145 -5.775 5.590 1.00 0.00 C ATOM 530 O GLU A 35 0.962 -6.264 5.809 1.00 0.00 O ATOM 531 CB GLU A 35 -1.927 -7.205 6.656 1.00 0.00 C ATOM 532 CG GLU A 35 -2.159 -7.696 8.086 1.00 0.00 C ATOM 533 CD GLU A 35 -0.830 -7.968 8.795 1.00 0.00 C ATOM 534 OE1 GLU A 35 -0.096 -8.853 8.305 1.00 0.00 O ATOM 535 OE2 GLU A 35 -0.579 -7.284 9.811 1.00 0.00 O ATOM 0 H GLU A 35 -2.984 -5.018 5.816 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.787 -5.689 7.629 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.880 -7.143 6.130 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.311 -7.924 6.116 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.726 -6.950 8.643 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.759 -8.606 8.069 1.00 0.00 H new ATOM 542 N LEU A 36 -0.488 -5.170 4.461 1.00 0.00 N ATOM 543 CA LEU A 36 0.457 -5.039 3.365 1.00 0.00 C ATOM 544 C LEU A 36 1.138 -3.672 3.446 1.00 0.00 C ATOM 545 O LEU A 36 1.837 -3.267 2.518 1.00 0.00 O ATOM 546 CB LEU A 36 -0.235 -5.304 2.027 1.00 0.00 C ATOM 547 CG LEU A 36 -0.837 -6.699 1.847 1.00 0.00 C ATOM 548 CD1 LEU A 36 -1.479 -6.845 0.466 1.00 0.00 C ATOM 549 CD2 LEU A 36 0.209 -7.785 2.111 1.00 0.00 C ATOM 0 H LEU A 36 -1.407 -4.765 4.282 1.00 0.00 H new ATOM 0 HA LEU A 36 1.242 -5.791 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.029 -4.568 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.487 -5.136 1.228 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.629 -6.828 2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.899 -7.846 0.364 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.272 -6.105 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.724 -6.688 -0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.244 -8.767 1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.038 -7.669 1.413 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.579 -7.693 3.132 1.00 0.00 H new ATOM 561 N ALA A 37 0.912 -2.998 4.564 1.00 0.00 N ATOM 562 CA ALA A 37 1.495 -1.684 4.777 1.00 0.00 C ATOM 563 C ALA A 37 3.010 -1.824 4.936 1.00 0.00 C ATOM 564 O ALA A 37 3.774 -1.117 4.281 1.00 0.00 O ATOM 565 CB ALA A 37 0.839 -1.026 5.993 1.00 0.00 C ATOM 0 H ALA A 37 0.333 -3.337 5.332 1.00 0.00 H new ATOM 0 HA ALA A 37 1.312 -1.038 3.918 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.276 -0.040 6.153 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.232 -0.924 5.818 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.005 -1.644 6.875 1.00 0.00 H new ATOM 571 N PRO A 38 3.410 -2.765 5.833 1.00 0.00 N ATOM 572 CA PRO A 38 4.820 -3.006 6.086 1.00 0.00 C ATOM 573 C PRO A 38 5.459 -3.783 4.934 1.00 0.00 C ATOM 574 O PRO A 38 6.565 -3.462 4.501 1.00 0.00 O ATOM 575 CB PRO A 38 4.860 -3.759 7.405 1.00 0.00 C ATOM 576 CG PRO A 38 3.461 -4.318 7.608 1.00 0.00 C ATOM 577 CD PRO A 38 2.534 -3.620 6.627 1.00 0.00 C ATOM 0 HA PRO A 38 5.399 -2.085 6.151 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.600 -4.559 7.376 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.139 -3.097 8.225 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.452 -5.395 7.441 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.128 -4.151 8.632 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.008 -4.339 5.999 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.775 -3.035 7.147 1.00 0.00 H new ATOM 585 N ILE A 39 4.736 -4.792 4.470 1.00 0.00 N ATOM 586 CA ILE A 39 5.218 -5.618 3.376 1.00 0.00 C ATOM 587 C ILE A 39 5.522 -4.730 2.168 1.00 0.00 C ATOM 588 O ILE A 39 6.370 -5.068 1.343 1.00 0.00 O ATOM 589 CB ILE A 39 4.226 -6.744 3.078 1.00 0.00 C ATOM 590 CG1 ILE A 39 4.237 -7.794 4.191 1.00 0.00 C ATOM 591 CG2 ILE A 39 4.495 -7.362 1.704 1.00 0.00 C ATOM 592 CD1 ILE A 39 2.825 -8.038 4.727 1.00 0.00 C ATOM 0 H ILE A 39 3.820 -5.056 4.832 1.00 0.00 H new ATOM 0 HA ILE A 39 6.150 -6.111 3.652 1.00 0.00 H new ATOM 0 HB ILE A 39 3.224 -6.317 3.049 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.652 -8.728 3.811 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.886 -7.463 5.002 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.776 -8.160 1.517 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.396 -6.596 0.935 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.505 -7.771 1.680 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.860 -8.788 5.517 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.422 -7.108 5.128 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.185 -8.392 3.919 1.00 0.00 H new ATOM 604 N ILE A 40 4.814 -3.612 2.102 1.00 0.00 N ATOM 605 CA ILE A 40 4.998 -2.673 1.009 1.00 0.00 C ATOM 606 C ILE A 40 6.081 -1.661 1.388 1.00 0.00 C ATOM 607 O ILE A 40 7.115 -1.575 0.727 1.00 0.00 O ATOM 608 CB ILE A 40 3.664 -2.031 0.624 1.00 0.00 C ATOM 609 CG1 ILE A 40 2.795 -3.008 -0.171 1.00 0.00 C ATOM 610 CG2 ILE A 40 3.885 -0.717 -0.129 1.00 0.00 C ATOM 611 CD1 ILE A 40 1.361 -2.488 -0.298 1.00 0.00 C ATOM 0 H ILE A 40 4.112 -3.335 2.788 1.00 0.00 H new ATOM 0 HA ILE A 40 5.345 -3.192 0.116 1.00 0.00 H new ATOM 0 HB ILE A 40 3.124 -1.791 1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.222 -3.155 -1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.791 -3.980 0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.921 -0.281 -0.391 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.437 -0.023 0.505 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.455 -0.910 -1.038 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.765 -3.201 -0.867 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.929 -2.365 0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.367 -1.527 -0.813 1.00 0.00 H new ATOM 623 N CYS A 41 5.807 -0.919 2.451 1.00 0.00 N ATOM 624 CA CYS A 41 6.744 0.084 2.926 1.00 0.00 C ATOM 625 C CYS A 41 8.124 -0.566 3.043 1.00 0.00 C ATOM 626 O CYS A 41 9.115 -0.018 2.562 1.00 0.00 O ATOM 627 CB CYS A 41 6.290 0.701 4.250 1.00 0.00 C ATOM 628 SG CYS A 41 5.474 2.310 3.943 1.00 0.00 S ATOM 0 H CYS A 41 4.949 -0.993 2.997 1.00 0.00 H new ATOM 0 HA CYS A 41 6.790 0.908 2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.602 0.026 4.758 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.147 0.838 4.910 1.00 0.00 H new ATOM 0 HG CYS A 41 4.620 2.185 2.971 1.00 0.00 H new ATOM 634 N SER A 42 8.145 -1.725 3.685 1.00 0.00 N ATOM 635 CA SER A 42 9.387 -2.455 3.871 1.00 0.00 C ATOM 636 C SER A 42 10.080 -2.661 2.523 1.00 0.00 C ATOM 637 O SER A 42 11.285 -2.443 2.400 1.00 0.00 O ATOM 638 CB SER A 42 9.137 -3.803 4.551 1.00 0.00 C ATOM 639 OG SER A 42 10.353 -4.462 4.894 1.00 0.00 O ATOM 0 H SER A 42 7.321 -2.176 4.083 1.00 0.00 H new ATOM 0 HA SER A 42 10.036 -1.866 4.519 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.541 -3.650 5.451 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.554 -4.441 3.887 1.00 0.00 H new ATOM 0 HG SER A 42 10.151 -5.318 5.327 1.00 0.00 H new ATOM 645 N LYS A 43 9.290 -3.080 1.545 1.00 0.00 N ATOM 646 CA LYS A 43 9.813 -3.318 0.211 1.00 0.00 C ATOM 647 C LYS A 43 10.520 -2.056 -0.288 1.00 0.00 C ATOM 648 O LYS A 43 11.560 -2.139 -0.939 1.00 0.00 O ATOM 649 CB LYS A 43 8.702 -3.809 -0.720 1.00 0.00 C ATOM 650 CG LYS A 43 8.422 -5.298 -0.501 1.00 0.00 C ATOM 651 CD LYS A 43 9.206 -6.156 -1.495 1.00 0.00 C ATOM 652 CE LYS A 43 8.818 -7.631 -1.372 1.00 0.00 C ATOM 653 NZ LYS A 43 9.941 -8.499 -1.791 1.00 0.00 N ATOM 0 H LYS A 43 8.292 -3.261 1.650 1.00 0.00 H new ATOM 0 HA LYS A 43 10.557 -4.114 0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.793 -3.234 -0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.990 -3.638 -1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.693 -5.576 0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.355 -5.491 -0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.014 -5.809 -2.510 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.275 -6.041 -1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.542 -7.856 -0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.943 -7.836 -1.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 9.661 -9.497 -1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.186 -8.296 -2.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.766 -8.315 -1.185 1.00 0.00 H new ATOM 667 N CYS A 44 9.926 -0.917 0.036 1.00 0.00 N ATOM 668 CA CYS A 44 10.486 0.361 -0.371 1.00 0.00 C ATOM 669 C CYS A 44 11.206 0.975 0.831 1.00 0.00 C ATOM 670 O CYS A 44 11.430 2.184 0.875 1.00 0.00 O ATOM 671 CB CYS A 44 9.413 1.296 -0.931 1.00 0.00 C ATOM 672 SG CYS A 44 9.891 1.867 -2.603 1.00 0.00 S ATOM 0 H CYS A 44 9.063 -0.852 0.576 1.00 0.00 H new ATOM 0 HA CYS A 44 11.199 0.207 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 44 8.455 0.778 -0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 44 9.283 2.152 -0.269 1.00 0.00 H new ATOM 0 HG CYS A 44 8.906 2.528 -3.134 1.00 0.00 H new ATOM 678 N GLU A 45 11.550 0.114 1.778 1.00 0.00 N ATOM 679 CA GLU A 45 12.240 0.556 2.978 1.00 0.00 C ATOM 680 C GLU A 45 11.673 1.896 3.453 1.00 0.00 C ATOM 681 O GLU A 45 12.412 2.746 3.946 1.00 0.00 O ATOM 682 CB GLU A 45 13.748 0.653 2.738 1.00 0.00 C ATOM 683 CG GLU A 45 14.500 -0.408 3.544 1.00 0.00 C ATOM 684 CD GLU A 45 15.796 0.161 4.125 1.00 0.00 C ATOM 685 OE1 GLU A 45 16.406 1.005 3.433 1.00 0.00 O ATOM 686 OE2 GLU A 45 16.147 -0.260 5.248 1.00 0.00 O ATOM 0 H GLU A 45 11.364 -0.888 1.738 1.00 0.00 H new ATOM 0 HA GLU A 45 12.076 -0.184 3.762 1.00 0.00 H new ATOM 0 HB2 GLU A 45 13.960 0.526 1.676 1.00 0.00 H new ATOM 0 HB3 GLU A 45 14.101 1.646 3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.865 -0.774 4.351 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.728 -1.261 2.905 1.00 0.00 H new ATOM 693 N PHE A 46 10.367 2.041 3.287 1.00 0.00 N ATOM 694 CA PHE A 46 9.692 3.262 3.693 1.00 0.00 C ATOM 695 C PHE A 46 9.307 3.210 5.173 1.00 0.00 C ATOM 696 O PHE A 46 9.477 2.182 5.826 1.00 0.00 O ATOM 697 CB PHE A 46 8.420 3.372 2.850 1.00 0.00 C ATOM 698 CG PHE A 46 8.549 4.309 1.648 1.00 0.00 C ATOM 699 CD1 PHE A 46 9.775 4.576 1.122 1.00 0.00 C ATOM 700 CD2 PHE A 46 7.438 4.875 1.104 1.00 0.00 C ATOM 701 CE1 PHE A 46 9.895 5.445 0.006 1.00 0.00 C ATOM 702 CE2 PHE A 46 7.558 5.745 -0.012 1.00 0.00 C ATOM 703 CZ PHE A 46 8.784 6.011 -0.538 1.00 0.00 C ATOM 0 H PHE A 46 9.758 1.333 2.877 1.00 0.00 H new ATOM 0 HA PHE A 46 10.351 4.118 3.547 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.144 2.379 2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.605 3.721 3.484 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.657 4.127 1.554 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.465 4.663 1.521 1.00 0.00 H new ATOM 0 HE1 PHE A 46 10.868 5.657 -0.411 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.676 6.195 -0.443 1.00 0.00 H new ATOM 0 HZ PHE A 46 8.875 6.672 -1.388 1.00 0.00 H new ATOM 713 N ASP A 47 8.795 4.332 5.658 1.00 0.00 N ATOM 714 CA ASP A 47 8.383 4.427 7.048 1.00 0.00 C ATOM 715 C ASP A 47 6.860 4.318 7.134 1.00 0.00 C ATOM 716 O ASP A 47 6.146 5.248 6.761 1.00 0.00 O ATOM 717 CB ASP A 47 8.797 5.769 7.654 1.00 0.00 C ATOM 718 CG ASP A 47 10.209 5.806 8.242 1.00 0.00 C ATOM 719 OD1 ASP A 47 11.103 5.207 7.607 1.00 0.00 O ATOM 720 OD2 ASP A 47 10.362 6.434 9.312 1.00 0.00 O ATOM 0 H ASP A 47 8.656 5.183 5.113 1.00 0.00 H new ATOM 0 HA ASP A 47 8.865 3.619 7.598 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.720 6.537 6.884 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.086 6.031 8.438 1.00 0.00 H new ATOM 725 N PRO A 48 6.394 3.145 7.640 1.00 0.00 N ATOM 726 CA PRO A 48 4.968 2.903 7.779 1.00 0.00 C ATOM 727 C PRO A 48 4.393 3.682 8.963 1.00 0.00 C ATOM 728 O PRO A 48 3.192 3.624 9.225 1.00 0.00 O ATOM 729 CB PRO A 48 4.839 1.397 7.939 1.00 0.00 C ATOM 730 CG PRO A 48 6.216 0.901 8.349 1.00 0.00 C ATOM 731 CD PRO A 48 7.210 2.021 8.091 1.00 0.00 C ATOM 0 HA PRO A 48 4.396 3.249 6.918 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.093 1.147 8.694 1.00 0.00 H new ATOM 0 HB3 PRO A 48 4.518 0.931 7.007 1.00 0.00 H new ATOM 0 HG2 PRO A 48 6.223 0.620 9.402 1.00 0.00 H new ATOM 0 HG3 PRO A 48 6.487 0.012 7.780 1.00 0.00 H new ATOM 0 HD2 PRO A 48 7.766 2.273 8.994 1.00 0.00 H new ATOM 0 HD3 PRO A 48 7.942 1.735 7.336 1.00 0.00 H new ATOM 739 N LEU A 49 5.277 4.393 9.648 1.00 0.00 N ATOM 740 CA LEU A 49 4.872 5.182 10.799 1.00 0.00 C ATOM 741 C LEU A 49 3.962 6.322 10.335 1.00 0.00 C ATOM 742 O LEU A 49 2.886 6.529 10.895 1.00 0.00 O ATOM 743 CB LEU A 49 6.098 5.654 11.583 1.00 0.00 C ATOM 744 CG LEU A 49 6.736 4.622 12.514 1.00 0.00 C ATOM 745 CD1 LEU A 49 8.220 4.435 12.190 1.00 0.00 C ATOM 746 CD2 LEU A 49 6.513 4.995 13.981 1.00 0.00 C ATOM 0 H LEU A 49 6.272 4.439 9.428 1.00 0.00 H new ATOM 0 HA LEU A 49 4.293 4.574 11.494 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.853 5.988 10.872 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.813 6.523 12.177 1.00 0.00 H new ATOM 0 HG LEU A 49 6.246 3.663 12.347 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.650 3.696 12.866 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.327 4.091 11.161 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.741 5.385 12.311 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.977 4.245 14.622 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.960 5.969 14.181 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.444 5.037 14.187 1.00 0.00 H new ATOM 758 N HIS A 50 4.427 7.031 9.317 1.00 0.00 N ATOM 759 CA HIS A 50 3.669 8.144 8.772 1.00 0.00 C ATOM 760 C HIS A 50 3.554 7.992 7.254 1.00 0.00 C ATOM 761 O HIS A 50 4.006 8.856 6.504 1.00 0.00 O ATOM 762 CB HIS A 50 4.289 9.480 9.189 1.00 0.00 C ATOM 763 CG HIS A 50 5.097 9.410 10.463 1.00 0.00 C ATOM 764 ND1 HIS A 50 4.703 10.030 11.636 1.00 0.00 N ATOM 765 CD2 HIS A 50 6.280 8.788 10.735 1.00 0.00 C ATOM 766 CE1 HIS A 50 5.615 9.786 12.565 1.00 0.00 C ATOM 767 NE2 HIS A 50 6.592 9.017 12.005 1.00 0.00 N ATOM 0 H HIS A 50 5.320 6.856 8.855 1.00 0.00 H new ATOM 0 HA HIS A 50 2.659 8.135 9.181 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.930 9.839 8.384 1.00 0.00 H new ATOM 0 HB3 HIS A 50 3.494 10.215 9.315 1.00 0.00 H new ATOM 0 HD2 HIS A 50 6.864 8.208 10.036 1.00 0.00 H new ATOM 0 HE1 HIS A 50 5.589 10.135 13.587 1.00 0.00 H new ATOM 0 HE2 HIS A 50 7.425 8.674 12.483 1.00 0.00 H new ATOM 775 N THR A 51 2.947 6.888 6.846 1.00 0.00 N ATOM 776 CA THR A 51 2.767 6.612 5.431 1.00 0.00 C ATOM 777 C THR A 51 1.280 6.464 5.101 1.00 0.00 C ATOM 778 O THR A 51 0.507 5.963 5.916 1.00 0.00 O ATOM 779 CB THR A 51 3.593 5.371 5.083 1.00 0.00 C ATOM 780 OG1 THR A 51 4.895 5.885 4.816 1.00 0.00 O ATOM 781 CG2 THR A 51 3.164 4.736 3.758 1.00 0.00 C ATOM 0 H THR A 51 2.573 6.174 7.471 1.00 0.00 H new ATOM 0 HA THR A 51 3.123 7.440 4.818 1.00 0.00 H new ATOM 0 HB THR A 51 3.502 4.637 5.884 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.382 5.996 5.659 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.781 3.860 3.558 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.118 4.437 3.820 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.287 5.459 2.951 1.00 0.00 H new ATOM 789 N LEU A 52 0.925 6.910 3.905 1.00 0.00 N ATOM 790 CA LEU A 52 -0.455 6.834 3.458 1.00 0.00 C ATOM 791 C LEU A 52 -0.526 6.001 2.176 1.00 0.00 C ATOM 792 O LEU A 52 0.501 5.692 1.575 1.00 0.00 O ATOM 793 CB LEU A 52 -1.050 8.236 3.314 1.00 0.00 C ATOM 794 CG LEU A 52 -1.761 8.793 4.549 1.00 0.00 C ATOM 795 CD1 LEU A 52 -2.441 10.127 4.235 1.00 0.00 C ATOM 796 CD2 LEU A 52 -2.743 7.771 5.124 1.00 0.00 C ATOM 0 H LEU A 52 1.569 7.325 3.232 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.069 6.327 4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.249 8.923 3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.758 8.225 2.485 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.011 8.986 5.316 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.939 10.501 5.130 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -1.693 10.849 3.908 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.177 9.983 3.444 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.235 8.192 6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.492 7.523 4.372 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.203 6.868 5.410 1.00 0.00 H new ATOM 808 N LEU A 53 -1.749 5.662 1.797 1.00 0.00 N ATOM 809 CA LEU A 53 -1.968 4.871 0.597 1.00 0.00 C ATOM 810 C LEU A 53 -2.970 5.591 -0.307 1.00 0.00 C ATOM 811 O LEU A 53 -4.173 5.566 -0.050 1.00 0.00 O ATOM 812 CB LEU A 53 -2.384 3.445 0.964 1.00 0.00 C ATOM 813 CG LEU A 53 -1.377 2.644 1.792 1.00 0.00 C ATOM 814 CD1 LEU A 53 -1.970 1.304 2.231 1.00 0.00 C ATOM 815 CD2 LEU A 53 -0.061 2.466 1.032 1.00 0.00 C ATOM 0 H LEU A 53 -2.599 5.920 2.299 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.042 4.772 0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.322 3.492 1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -2.584 2.898 0.043 1.00 0.00 H new ATOM 0 HG LEU A 53 -1.153 3.209 2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.234 0.755 2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.858 1.480 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.241 0.720 1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 53 0.637 1.893 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -0.249 1.934 0.099 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.367 3.444 0.812 1.00 0.00 H new ATOM 827 N LEU A 54 -2.437 6.214 -1.348 1.00 0.00 N ATOM 828 CA LEU A 54 -3.270 6.939 -2.292 1.00 0.00 C ATOM 829 C LEU A 54 -3.508 6.070 -3.529 1.00 0.00 C ATOM 830 O LEU A 54 -2.805 5.084 -3.743 1.00 0.00 O ATOM 831 CB LEU A 54 -2.657 8.305 -2.610 1.00 0.00 C ATOM 832 CG LEU A 54 -2.349 9.197 -1.406 1.00 0.00 C ATOM 833 CD1 LEU A 54 -3.634 9.611 -0.687 1.00 0.00 C ATOM 834 CD2 LEU A 54 -1.356 8.519 -0.460 1.00 0.00 C ATOM 0 H LEU A 54 -1.439 6.232 -1.558 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.247 7.147 -1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -1.733 8.146 -3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.338 8.842 -3.271 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.875 10.109 -1.770 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.386 10.244 0.165 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.275 10.162 -1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -4.158 8.721 -0.337 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.155 9.175 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.779 7.581 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.426 8.318 -0.992 1.00 0.00 H new ATOM 846 N LYS A 55 -4.502 6.467 -4.310 1.00 0.00 N ATOM 847 CA LYS A 55 -4.841 5.736 -5.519 1.00 0.00 C ATOM 848 C LYS A 55 -3.596 5.611 -6.400 1.00 0.00 C ATOM 849 O LYS A 55 -3.239 4.512 -6.823 1.00 0.00 O ATOM 850 CB LYS A 55 -6.030 6.391 -6.225 1.00 0.00 C ATOM 851 CG LYS A 55 -7.224 6.525 -5.278 1.00 0.00 C ATOM 852 CD LYS A 55 -8.247 5.414 -5.525 1.00 0.00 C ATOM 853 CE LYS A 55 -9.011 5.653 -6.828 1.00 0.00 C ATOM 854 NZ LYS A 55 -10.397 6.089 -6.544 1.00 0.00 N ATOM 0 H LYS A 55 -5.083 7.285 -4.129 1.00 0.00 H new ATOM 0 HA LYS A 55 -5.163 4.724 -5.275 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.741 7.375 -6.594 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -6.315 5.796 -7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.880 6.484 -4.245 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -7.697 7.497 -5.418 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -7.739 4.450 -5.568 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.948 5.368 -4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -8.500 6.410 -7.422 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.025 4.739 -7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -10.984 5.955 -7.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -10.785 5.524 -5.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -10.397 7.094 -6.278 1.00 0.00 H new ATOM 868 N ASP A 56 -2.969 6.751 -6.650 1.00 0.00 N ATOM 869 CA ASP A 56 -1.772 6.782 -7.472 1.00 0.00 C ATOM 870 C ASP A 56 -1.079 8.136 -7.306 1.00 0.00 C ATOM 871 O ASP A 56 -1.265 8.812 -6.296 1.00 0.00 O ATOM 872 CB ASP A 56 -2.116 6.605 -8.952 1.00 0.00 C ATOM 873 CG ASP A 56 -3.279 5.652 -9.237 1.00 0.00 C ATOM 874 OD1 ASP A 56 -3.028 4.428 -9.217 1.00 0.00 O ATOM 875 OD2 ASP A 56 -4.393 6.170 -9.467 1.00 0.00 O ATOM 0 H ASP A 56 -3.268 7.660 -6.297 1.00 0.00 H new ATOM 0 HA ASP A 56 -1.122 5.967 -7.153 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.355 7.582 -9.373 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.231 6.241 -9.474 1.00 0.00 H new ATOM 880 N TYR A 57 -0.296 8.491 -8.314 1.00 0.00 N ATOM 881 CA TYR A 57 0.425 9.753 -8.292 1.00 0.00 C ATOM 882 C TYR A 57 -0.477 10.908 -8.731 1.00 0.00 C ATOM 883 O TYR A 57 -0.197 12.067 -8.432 1.00 0.00 O ATOM 884 CB TYR A 57 1.567 9.603 -9.299 1.00 0.00 C ATOM 885 CG TYR A 57 2.083 10.930 -9.858 1.00 0.00 C ATOM 886 CD1 TYR A 57 1.470 11.502 -10.955 1.00 0.00 C ATOM 887 CD2 TYR A 57 3.161 11.557 -9.265 1.00 0.00 C ATOM 888 CE1 TYR A 57 1.956 12.752 -11.480 1.00 0.00 C ATOM 889 CE2 TYR A 57 3.646 12.806 -9.791 1.00 0.00 C ATOM 890 CZ TYR A 57 3.019 13.342 -10.873 1.00 0.00 C ATOM 891 OH TYR A 57 3.478 14.522 -11.369 1.00 0.00 O ATOM 0 H TYR A 57 -0.145 7.928 -9.151 1.00 0.00 H new ATOM 0 HA TYR A 57 0.780 9.974 -7.286 1.00 0.00 H new ATOM 0 HB2 TYR A 57 2.393 9.077 -8.820 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.228 8.979 -10.126 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.627 11.012 -11.419 1.00 0.00 H new ATOM 0 HD2 TYR A 57 3.640 11.110 -8.406 1.00 0.00 H new ATOM 0 HE1 TYR A 57 1.486 13.210 -12.337 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.489 13.306 -9.337 1.00 0.00 H new ATOM 0 HH TYR A 57 4.241 14.827 -10.835 1.00 0.00 H new ATOM 901 N GLN A 58 -1.542 10.550 -9.434 1.00 0.00 N ATOM 902 CA GLN A 58 -2.487 11.543 -9.918 1.00 0.00 C ATOM 903 C GLN A 58 -3.898 11.216 -9.423 1.00 0.00 C ATOM 904 O GLN A 58 -4.684 10.600 -10.141 1.00 0.00 O ATOM 905 CB GLN A 58 -2.449 11.638 -11.444 1.00 0.00 C ATOM 906 CG GLN A 58 -1.627 12.846 -11.898 1.00 0.00 C ATOM 907 CD GLN A 58 -2.533 13.959 -12.428 1.00 0.00 C ATOM 908 OE1 GLN A 58 -3.634 13.726 -12.900 1.00 0.00 O ATOM 909 NE2 GLN A 58 -2.011 15.178 -12.324 1.00 0.00 N ATOM 0 H GLN A 58 -1.771 9.587 -9.680 1.00 0.00 H new ATOM 0 HA GLN A 58 -2.199 12.516 -9.520 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -2.020 10.725 -11.858 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -3.464 11.718 -11.832 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -1.034 13.221 -11.064 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -0.926 12.542 -12.675 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -1.083 15.303 -11.919 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.538 15.988 -12.650 1.00 0.00 H new ATOM 918 N SER A 59 -4.176 11.644 -8.201 1.00 0.00 N ATOM 919 CA SER A 59 -5.478 11.406 -7.602 1.00 0.00 C ATOM 920 C SER A 59 -5.544 12.052 -6.217 1.00 0.00 C ATOM 921 O SER A 59 -6.452 12.831 -5.934 1.00 0.00 O ATOM 922 CB SER A 59 -5.772 9.907 -7.503 1.00 0.00 C ATOM 923 OG SER A 59 -6.393 9.406 -8.684 1.00 0.00 O ATOM 0 H SER A 59 -3.521 12.155 -7.609 1.00 0.00 H new ATOM 0 HA SER A 59 -6.236 11.857 -8.242 1.00 0.00 H new ATOM 0 HB2 SER A 59 -4.843 9.366 -7.325 1.00 0.00 H new ATOM 0 HB3 SER A 59 -6.419 9.720 -6.646 1.00 0.00 H new ATOM 0 HG SER A 59 -5.777 9.495 -9.441 1.00 0.00 H new ATOM 929 N GLN A 60 -4.569 11.704 -5.390 1.00 0.00 N ATOM 930 CA GLN A 60 -4.505 12.240 -4.041 1.00 0.00 C ATOM 931 C GLN A 60 -5.595 11.615 -3.168 1.00 0.00 C ATOM 932 O GLN A 60 -5.757 11.989 -2.008 1.00 0.00 O ATOM 933 CB GLN A 60 -4.618 13.766 -4.052 1.00 0.00 C ATOM 934 CG GLN A 60 -3.630 14.383 -5.043 1.00 0.00 C ATOM 935 CD GLN A 60 -2.303 14.716 -4.359 1.00 0.00 C ATOM 936 OE1 GLN A 60 -2.061 15.831 -3.926 1.00 0.00 O ATOM 937 NE2 GLN A 60 -1.459 13.691 -4.285 1.00 0.00 N ATOM 0 H GLN A 60 -3.817 11.057 -5.628 1.00 0.00 H new ATOM 0 HA GLN A 60 -3.535 11.983 -3.615 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -5.634 14.057 -4.318 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.426 14.155 -3.052 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -3.455 13.690 -5.866 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -4.059 15.288 -5.473 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.724 12.783 -4.668 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -0.547 13.812 -3.846 1.00 0.00 H new ATOM 946 N GLU A 61 -6.315 10.674 -3.761 1.00 0.00 N ATOM 947 CA GLU A 61 -7.386 9.994 -3.052 1.00 0.00 C ATOM 948 C GLU A 61 -6.817 8.868 -2.186 1.00 0.00 C ATOM 949 O GLU A 61 -6.231 7.918 -2.703 1.00 0.00 O ATOM 950 CB GLU A 61 -8.435 9.458 -4.028 1.00 0.00 C ATOM 951 CG GLU A 61 -9.729 10.270 -3.941 1.00 0.00 C ATOM 952 CD GLU A 61 -10.481 10.247 -5.274 1.00 0.00 C ATOM 953 OE1 GLU A 61 -10.664 9.129 -5.803 1.00 0.00 O ATOM 954 OE2 GLU A 61 -10.856 11.347 -5.733 1.00 0.00 O ATOM 0 H GLU A 61 -6.178 10.367 -4.724 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.879 10.715 -2.399 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.045 9.497 -5.045 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.642 8.411 -3.806 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -10.365 9.865 -3.154 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -9.499 11.300 -3.667 1.00 0.00 H new ATOM 961 N PRO A 62 -7.016 9.015 -0.849 1.00 0.00 N ATOM 962 CA PRO A 62 -6.529 8.022 0.094 1.00 0.00 C ATOM 963 C PRO A 62 -7.404 6.767 0.067 1.00 0.00 C ATOM 964 O PRO A 62 -8.611 6.851 -0.151 1.00 0.00 O ATOM 965 CB PRO A 62 -6.537 8.723 1.443 1.00 0.00 C ATOM 966 CG PRO A 62 -7.460 9.921 1.285 1.00 0.00 C ATOM 967 CD PRO A 62 -7.705 10.127 -0.201 1.00 0.00 C ATOM 0 HA PRO A 62 -5.528 7.666 -0.148 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -6.894 8.056 2.228 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -5.533 9.038 1.725 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -8.401 9.749 1.807 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -7.009 10.811 1.725 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -8.770 10.121 -0.431 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -7.312 11.086 -0.538 1.00 0.00 H new ATOM 975 N LEU A 63 -6.760 5.631 0.293 1.00 0.00 N ATOM 976 CA LEU A 63 -7.464 4.360 0.298 1.00 0.00 C ATOM 977 C LEU A 63 -7.756 3.949 1.742 1.00 0.00 C ATOM 978 O LEU A 63 -7.302 4.602 2.681 1.00 0.00 O ATOM 979 CB LEU A 63 -6.680 3.310 -0.493 1.00 0.00 C ATOM 980 CG LEU A 63 -6.132 3.762 -1.848 1.00 0.00 C ATOM 981 CD1 LEU A 63 -4.902 2.944 -2.243 1.00 0.00 C ATOM 982 CD2 LEU A 63 -7.221 3.716 -2.922 1.00 0.00 C ATOM 0 H LEU A 63 -5.758 5.565 0.474 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.425 4.455 -0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.845 2.971 0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -7.327 2.448 -0.654 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.812 4.800 -1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -4.533 3.286 -3.210 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -4.123 3.072 -1.491 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.172 1.890 -2.310 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.806 4.042 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.594 2.696 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.040 4.377 -2.638 1.00 0.00 H new ATOM 994 N ASP A 64 -8.513 2.870 1.875 1.00 0.00 N ATOM 995 CA ASP A 64 -8.872 2.364 3.190 1.00 0.00 C ATOM 996 C ASP A 64 -8.072 1.092 3.478 1.00 0.00 C ATOM 997 O ASP A 64 -8.189 0.104 2.755 1.00 0.00 O ATOM 998 CB ASP A 64 -10.359 2.013 3.258 1.00 0.00 C ATOM 999 CG ASP A 64 -11.207 2.953 4.116 1.00 0.00 C ATOM 1000 OD1 ASP A 64 -11.205 2.752 5.350 1.00 0.00 O ATOM 1001 OD2 ASP A 64 -11.838 3.853 3.520 1.00 0.00 O ATOM 0 H ASP A 64 -8.888 2.332 1.094 1.00 0.00 H new ATOM 0 HA ASP A 64 -8.651 3.141 3.922 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -10.762 2.007 2.245 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -10.460 1.000 3.647 1.00 0.00 H new ATOM 1006 N LEU A 65 -7.277 1.159 4.536 1.00 0.00 N ATOM 1007 CA LEU A 65 -6.458 0.024 4.928 1.00 0.00 C ATOM 1008 C LEU A 65 -7.364 -1.158 5.275 1.00 0.00 C ATOM 1009 O LEU A 65 -7.084 -2.293 4.891 1.00 0.00 O ATOM 1010 CB LEU A 65 -5.503 0.418 6.057 1.00 0.00 C ATOM 1011 CG LEU A 65 -4.671 1.681 5.822 1.00 0.00 C ATOM 1012 CD1 LEU A 65 -4.036 2.169 7.125 1.00 0.00 C ATOM 1013 CD2 LEU A 65 -3.628 1.454 4.726 1.00 0.00 C ATOM 0 H LEU A 65 -7.183 1.980 5.133 1.00 0.00 H new ATOM 0 HA LEU A 65 -5.824 -0.292 4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.086 0.555 6.968 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.822 -0.414 6.237 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.338 2.470 5.474 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -3.450 3.067 6.930 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.819 2.396 7.849 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.386 1.392 7.526 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -3.050 2.367 4.579 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -2.960 0.645 5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -4.130 1.188 3.796 1.00 0.00 H new ATOM 1025 N THR A 66 -8.433 -0.852 5.996 1.00 0.00 N ATOM 1026 CA THR A 66 -9.383 -1.876 6.398 1.00 0.00 C ATOM 1027 C THR A 66 -9.830 -2.694 5.186 1.00 0.00 C ATOM 1028 O THR A 66 -10.307 -3.819 5.333 1.00 0.00 O ATOM 1029 CB THR A 66 -10.539 -1.188 7.127 1.00 0.00 C ATOM 1030 OG1 THR A 66 -11.528 -2.206 7.247 1.00 0.00 O ATOM 1031 CG2 THR A 66 -11.212 -0.112 6.273 1.00 0.00 C ATOM 0 H THR A 66 -8.662 0.090 6.312 1.00 0.00 H new ATOM 0 HA THR A 66 -8.928 -2.591 7.083 1.00 0.00 H new ATOM 0 HB THR A 66 -10.171 -0.740 8.050 1.00 0.00 H new ATOM 0 HG1 THR A 66 -12.313 -1.846 7.710 1.00 0.00 H new ATOM 0 HG21 THR A 66 -12.025 0.345 6.837 1.00 0.00 H new ATOM 0 HG22 THR A 66 -10.481 0.652 6.007 1.00 0.00 H new ATOM 0 HG23 THR A 66 -11.610 -0.565 5.365 1.00 0.00 H new ATOM 1039 N LYS A 67 -9.660 -2.098 4.014 1.00 0.00 N ATOM 1040 CA LYS A 67 -10.041 -2.758 2.777 1.00 0.00 C ATOM 1041 C LYS A 67 -8.821 -3.468 2.186 1.00 0.00 C ATOM 1042 O LYS A 67 -7.694 -3.245 2.629 1.00 0.00 O ATOM 1043 CB LYS A 67 -10.697 -1.762 1.819 1.00 0.00 C ATOM 1044 CG LYS A 67 -11.915 -1.100 2.466 1.00 0.00 C ATOM 1045 CD LYS A 67 -13.199 -1.464 1.719 1.00 0.00 C ATOM 1046 CE LYS A 67 -14.170 -0.282 1.687 1.00 0.00 C ATOM 1047 NZ LYS A 67 -14.888 -0.236 0.394 1.00 0.00 N ATOM 0 H LYS A 67 -9.264 -1.166 3.896 1.00 0.00 H new ATOM 0 HA LYS A 67 -10.793 -3.523 2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -9.974 -0.999 1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -11.000 -2.275 0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -11.994 -1.414 3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -11.786 -0.018 2.469 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -12.957 -1.768 0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -13.675 -2.317 2.202 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -14.886 -0.370 2.504 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -13.624 0.649 1.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -15.543 0.572 0.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -14.202 -0.130 -0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -15.425 -1.117 0.263 1.00 0.00 H new ATOM 1061 N SER A 68 -9.086 -4.307 1.196 1.00 0.00 N ATOM 1062 CA SER A 68 -8.023 -5.050 0.540 1.00 0.00 C ATOM 1063 C SER A 68 -8.047 -4.779 -0.965 1.00 0.00 C ATOM 1064 O SER A 68 -8.972 -4.145 -1.471 1.00 0.00 O ATOM 1065 CB SER A 68 -8.153 -6.551 0.811 1.00 0.00 C ATOM 1066 OG SER A 68 -9.514 -6.965 0.884 1.00 0.00 O ATOM 0 H SER A 68 -10.021 -4.489 0.832 1.00 0.00 H new ATOM 0 HA SER A 68 -7.069 -4.715 0.948 1.00 0.00 H new ATOM 0 HB2 SER A 68 -7.647 -7.107 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 68 -7.649 -6.795 1.746 1.00 0.00 H new ATOM 0 HG SER A 68 -9.554 -7.929 1.056 1.00 0.00 H new ATOM 1072 N LEU A 69 -7.019 -5.272 -1.639 1.00 0.00 N ATOM 1073 CA LEU A 69 -6.910 -5.091 -3.077 1.00 0.00 C ATOM 1074 C LEU A 69 -8.151 -5.673 -3.756 1.00 0.00 C ATOM 1075 O LEU A 69 -8.579 -5.184 -4.800 1.00 0.00 O ATOM 1076 CB LEU A 69 -5.595 -5.677 -3.593 1.00 0.00 C ATOM 1077 CG LEU A 69 -4.325 -4.913 -3.213 1.00 0.00 C ATOM 1078 CD1 LEU A 69 -4.247 -3.577 -3.954 1.00 0.00 C ATOM 1079 CD2 LEU A 69 -4.224 -4.735 -1.697 1.00 0.00 C ATOM 0 H LEU A 69 -6.254 -5.797 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 69 -6.878 -4.030 -3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -5.505 -6.698 -3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -5.648 -5.736 -4.680 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.464 -5.505 -3.525 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.335 -3.054 -3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.238 -3.757 -5.029 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.112 -2.967 -3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.312 -4.189 -1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -5.088 -4.176 -1.338 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -4.200 -5.713 -1.217 1.00 0.00 H new ATOM 1091 N ASN A 70 -8.695 -6.709 -3.134 1.00 0.00 N ATOM 1092 CA ASN A 70 -9.879 -7.363 -3.665 1.00 0.00 C ATOM 1093 C ASN A 70 -11.086 -6.438 -3.498 1.00 0.00 C ATOM 1094 O ASN A 70 -11.843 -6.223 -4.444 1.00 0.00 O ATOM 1095 CB ASN A 70 -10.173 -8.663 -2.914 1.00 0.00 C ATOM 1096 CG ASN A 70 -9.244 -9.787 -3.379 1.00 0.00 C ATOM 1097 OD1 ASN A 70 -8.322 -10.190 -2.690 1.00 0.00 O ATOM 1098 ND2 ASN A 70 -9.538 -10.268 -4.583 1.00 0.00 N ATOM 0 H ASN A 70 -8.338 -7.111 -2.268 1.00 0.00 H new ATOM 0 HA ASN A 70 -9.698 -7.586 -4.716 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -10.050 -8.504 -1.843 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -11.211 -8.954 -3.076 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -8.977 -11.020 -4.983 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -10.325 -9.885 -5.107 1.00 0.00 H new ATOM 1105 N ASP A 71 -11.227 -5.914 -2.290 1.00 0.00 N ATOM 1106 CA ASP A 71 -12.329 -5.016 -1.987 1.00 0.00 C ATOM 1107 C ASP A 71 -12.239 -3.783 -2.888 1.00 0.00 C ATOM 1108 O ASP A 71 -13.228 -3.385 -3.502 1.00 0.00 O ATOM 1109 CB ASP A 71 -12.272 -4.544 -0.533 1.00 0.00 C ATOM 1110 CG ASP A 71 -13.628 -4.437 0.166 1.00 0.00 C ATOM 1111 OD1 ASP A 71 -14.515 -3.774 -0.415 1.00 0.00 O ATOM 1112 OD2 ASP A 71 -13.748 -5.019 1.266 1.00 0.00 O ATOM 0 H ASP A 71 -10.596 -6.094 -1.509 1.00 0.00 H new ATOM 0 HA ASP A 71 -13.260 -5.557 -2.154 1.00 0.00 H new ATOM 0 HB2 ASP A 71 -11.642 -5.231 0.032 1.00 0.00 H new ATOM 0 HB3 ASP A 71 -11.786 -3.569 -0.502 1.00 0.00 H new ATOM 1117 N LEU A 72 -11.044 -3.213 -2.939 1.00 0.00 N ATOM 1118 CA LEU A 72 -10.812 -2.033 -3.755 1.00 0.00 C ATOM 1119 C LEU A 72 -10.922 -2.411 -5.233 1.00 0.00 C ATOM 1120 O LEU A 72 -11.613 -1.741 -5.999 1.00 0.00 O ATOM 1121 CB LEU A 72 -9.479 -1.380 -3.385 1.00 0.00 C ATOM 1122 CG LEU A 72 -9.406 -0.746 -1.994 1.00 0.00 C ATOM 1123 CD1 LEU A 72 -7.959 -0.666 -1.504 1.00 0.00 C ATOM 1124 CD2 LEU A 72 -10.094 0.620 -1.977 1.00 0.00 C ATOM 0 H LEU A 72 -10.226 -3.546 -2.429 1.00 0.00 H new ATOM 0 HA LEU A 72 -11.575 -1.279 -3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -8.695 -2.133 -3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -9.256 -0.612 -4.125 1.00 0.00 H new ATOM 0 HG LEU A 72 -9.947 -1.387 -1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -7.935 -0.212 -0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -7.536 -1.669 -1.453 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -7.374 -0.060 -2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -10.028 1.048 -0.977 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -9.603 1.283 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -11.142 0.503 -2.253 1.00 0.00 H new ATOM 1136 N GLY A 73 -10.231 -3.484 -5.590 1.00 0.00 N ATOM 1137 CA GLY A 73 -10.242 -3.959 -6.963 1.00 0.00 C ATOM 1138 C GLY A 73 -9.200 -3.222 -7.807 1.00 0.00 C ATOM 1139 O GLY A 73 -9.379 -3.053 -9.012 1.00 0.00 O ATOM 0 H GLY A 73 -9.660 -4.038 -4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -10.040 -5.030 -6.983 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -11.233 -3.814 -7.394 1.00 0.00 H new ATOM 1143 N LEU A 74 -8.134 -2.803 -7.140 1.00 0.00 N ATOM 1144 CA LEU A 74 -7.063 -2.089 -7.814 1.00 0.00 C ATOM 1145 C LEU A 74 -5.792 -2.940 -7.787 1.00 0.00 C ATOM 1146 O LEU A 74 -5.698 -3.897 -7.020 1.00 0.00 O ATOM 1147 CB LEU A 74 -6.884 -0.696 -7.207 1.00 0.00 C ATOM 1148 CG LEU A 74 -8.131 0.189 -7.178 1.00 0.00 C ATOM 1149 CD1 LEU A 74 -7.880 1.464 -6.371 1.00 0.00 C ATOM 1150 CD2 LEU A 74 -8.620 0.494 -8.595 1.00 0.00 C ATOM 0 H LEU A 74 -7.989 -2.944 -6.140 1.00 0.00 H new ATOM 0 HA LEU A 74 -7.314 -1.925 -8.862 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -6.520 -0.811 -6.186 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -6.106 -0.175 -7.766 1.00 0.00 H new ATOM 0 HG LEU A 74 -8.927 -0.359 -6.674 1.00 0.00 H new ATOM 0 HD11 LEU A 74 -8.782 2.075 -6.366 1.00 0.00 H new ATOM 0 HD12 LEU A 74 -7.615 1.200 -5.347 1.00 0.00 H new ATOM 0 HD13 LEU A 74 -7.063 2.026 -6.824 1.00 0.00 H new ATOM 0 HD21 LEU A 74 -9.508 1.125 -8.546 1.00 0.00 H new ATOM 0 HD22 LEU A 74 -7.836 1.013 -9.147 1.00 0.00 H new ATOM 0 HD23 LEU A 74 -8.865 -0.438 -9.104 1.00 0.00 H new ATOM 1162 N ARG A 75 -4.846 -2.561 -8.633 1.00 0.00 N ATOM 1163 CA ARG A 75 -3.585 -3.278 -8.716 1.00 0.00 C ATOM 1164 C ARG A 75 -2.412 -2.300 -8.624 1.00 0.00 C ATOM 1165 O ARG A 75 -1.262 -2.684 -8.829 1.00 0.00 O ATOM 1166 CB ARG A 75 -3.483 -4.064 -10.025 1.00 0.00 C ATOM 1167 CG ARG A 75 -4.521 -5.187 -10.072 1.00 0.00 C ATOM 1168 CD ARG A 75 -3.887 -6.535 -9.726 1.00 0.00 C ATOM 1169 NE ARG A 75 -4.155 -7.513 -10.805 1.00 0.00 N ATOM 1170 CZ ARG A 75 -3.446 -7.593 -11.939 1.00 0.00 C ATOM 1171 NH1 ARG A 75 -2.422 -6.755 -12.150 1.00 0.00 N ATOM 1172 NH2 ARG A 75 -3.762 -8.511 -12.863 1.00 0.00 N ATOM 0 H ARG A 75 -4.927 -1.766 -9.267 1.00 0.00 H new ATOM 0 HA ARG A 75 -3.546 -3.978 -7.881 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -3.631 -3.391 -10.870 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -2.482 -4.484 -10.124 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.328 -4.970 -9.372 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -4.965 -5.235 -11.066 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -2.812 -6.416 -9.590 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.289 -6.903 -8.782 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.928 -8.167 -10.677 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -2.182 -6.056 -11.447 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -1.882 -6.816 -13.013 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -4.542 -9.148 -12.703 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -3.222 -8.572 -13.726 1.00 0.00 H new ATOM 1186 N GLU A 76 -2.744 -1.055 -8.316 1.00 0.00 N ATOM 1187 CA GLU A 76 -1.732 -0.019 -8.194 1.00 0.00 C ATOM 1188 C GLU A 76 -2.112 0.966 -7.087 1.00 0.00 C ATOM 1189 O GLU A 76 -3.290 1.261 -6.891 1.00 0.00 O ATOM 1190 CB GLU A 76 -1.526 0.705 -9.525 1.00 0.00 C ATOM 1191 CG GLU A 76 -0.545 1.870 -9.370 1.00 0.00 C ATOM 1192 CD GLU A 76 -0.637 2.826 -10.561 1.00 0.00 C ATOM 1193 OE1 GLU A 76 -1.771 3.019 -11.048 1.00 0.00 O ATOM 1194 OE2 GLU A 76 0.431 3.342 -10.958 1.00 0.00 O ATOM 0 H GLU A 76 -3.699 -0.740 -8.147 1.00 0.00 H new ATOM 0 HA GLU A 76 -0.787 -0.491 -7.925 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -1.149 0.004 -10.270 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -2.482 1.077 -9.893 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -0.759 2.410 -8.448 1.00 0.00 H new ATOM 0 HG3 GLU A 76 0.471 1.485 -9.285 1.00 0.00 H new ATOM 1201 N LEU A 77 -1.092 1.448 -6.392 1.00 0.00 N ATOM 1202 CA LEU A 77 -1.304 2.394 -5.310 1.00 0.00 C ATOM 1203 C LEU A 77 -0.034 3.222 -5.105 1.00 0.00 C ATOM 1204 O LEU A 77 1.009 2.918 -5.683 1.00 0.00 O ATOM 1205 CB LEU A 77 -1.775 1.668 -4.048 1.00 0.00 C ATOM 1206 CG LEU A 77 -0.959 0.442 -3.635 1.00 0.00 C ATOM 1207 CD1 LEU A 77 -0.225 0.691 -2.316 1.00 0.00 C ATOM 1208 CD2 LEU A 77 -1.839 -0.808 -3.574 1.00 0.00 C ATOM 0 H LEU A 77 -0.116 1.201 -6.557 1.00 0.00 H new ATOM 0 HA LEU A 77 -2.102 3.092 -5.565 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -1.770 2.378 -3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -2.810 1.358 -4.196 1.00 0.00 H new ATOM 0 HG LEU A 77 -0.200 0.264 -4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 77 0.347 -0.196 -2.045 1.00 0.00 H new ATOM 0 HD12 LEU A 77 0.451 1.538 -2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -0.950 0.908 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.234 -1.665 -3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.635 -0.657 -2.845 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -2.276 -0.994 -4.555 1.00 0.00 H new ATOM 1220 N TYR A 78 -0.162 4.251 -4.280 1.00 0.00 N ATOM 1221 CA TYR A 78 0.963 5.124 -3.992 1.00 0.00 C ATOM 1222 C TYR A 78 1.192 5.243 -2.484 1.00 0.00 C ATOM 1223 O TYR A 78 0.259 5.094 -1.697 1.00 0.00 O ATOM 1224 CB TYR A 78 0.583 6.498 -4.547 1.00 0.00 C ATOM 1225 CG TYR A 78 1.621 7.588 -4.273 1.00 0.00 C ATOM 1226 CD1 TYR A 78 1.660 8.210 -3.041 1.00 0.00 C ATOM 1227 CD2 TYR A 78 2.517 7.951 -5.257 1.00 0.00 C ATOM 1228 CE1 TYR A 78 2.636 9.236 -2.783 1.00 0.00 C ATOM 1229 CE2 TYR A 78 3.494 8.977 -4.999 1.00 0.00 C ATOM 1230 CZ TYR A 78 3.505 9.569 -3.775 1.00 0.00 C ATOM 1231 OH TYR A 78 4.428 10.538 -3.531 1.00 0.00 O ATOM 0 H TYR A 78 -1.028 4.500 -3.802 1.00 0.00 H new ATOM 0 HA TYR A 78 1.877 4.731 -4.437 1.00 0.00 H new ATOM 0 HB2 TYR A 78 0.434 6.415 -5.624 1.00 0.00 H new ATOM 0 HB3 TYR A 78 -0.371 6.802 -4.115 1.00 0.00 H new ATOM 0 HD1 TYR A 78 0.958 7.927 -2.271 1.00 0.00 H new ATOM 0 HD2 TYR A 78 2.486 7.466 -6.221 1.00 0.00 H new ATOM 0 HE1 TYR A 78 2.677 9.730 -1.824 1.00 0.00 H new ATOM 0 HE2 TYR A 78 4.202 9.270 -5.760 1.00 0.00 H new ATOM 0 HH TYR A 78 5.317 10.216 -3.789 1.00 0.00 H new ATOM 1241 N ALA A 79 2.440 5.509 -2.127 1.00 0.00 N ATOM 1242 CA ALA A 79 2.804 5.649 -0.727 1.00 0.00 C ATOM 1243 C ALA A 79 3.319 7.068 -0.478 1.00 0.00 C ATOM 1244 O ALA A 79 4.368 7.451 -0.995 1.00 0.00 O ATOM 1245 CB ALA A 79 3.836 4.581 -0.358 1.00 0.00 C ATOM 0 H ALA A 79 3.212 5.631 -2.783 1.00 0.00 H new ATOM 0 HA ALA A 79 1.935 5.497 -0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.109 4.686 0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 79 3.411 3.591 -0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 79 4.724 4.704 -0.978 1.00 0.00 H new ATOM 1251 N MET A 80 2.558 7.809 0.313 1.00 0.00 N ATOM 1252 CA MET A 80 2.924 9.177 0.637 1.00 0.00 C ATOM 1253 C MET A 80 3.431 9.283 2.077 1.00 0.00 C ATOM 1254 O MET A 80 2.724 8.922 3.016 1.00 0.00 O ATOM 1255 CB MET A 80 1.708 10.088 0.456 1.00 0.00 C ATOM 1256 CG MET A 80 2.124 11.561 0.436 1.00 0.00 C ATOM 1257 SD MET A 80 0.808 12.576 1.086 1.00 0.00 S ATOM 1258 CE MET A 80 -0.490 12.181 -0.073 1.00 0.00 C ATOM 0 H MET A 80 1.689 7.488 0.739 1.00 0.00 H new ATOM 0 HA MET A 80 3.725 9.487 -0.034 1.00 0.00 H new ATOM 0 HB2 MET A 80 1.197 9.838 -0.474 1.00 0.00 H new ATOM 0 HB3 MET A 80 0.998 9.918 1.265 1.00 0.00 H new ATOM 0 HG2 MET A 80 3.028 11.700 1.029 1.00 0.00 H new ATOM 0 HG3 MET A 80 2.361 11.867 -0.583 1.00 0.00 H new ATOM 0 HE1 MET A 80 -1.027 13.091 -0.342 1.00 0.00 H new ATOM 0 HE2 MET A 80 -0.055 11.738 -0.969 1.00 0.00 H new ATOM 0 HE3 MET A 80 -1.182 11.473 0.383 1.00 0.00 H new ATOM 1268 N ASP A 81 4.653 9.781 2.205 1.00 0.00 N ATOM 1269 CA ASP A 81 5.263 9.939 3.514 1.00 0.00 C ATOM 1270 C ASP A 81 4.832 11.279 4.114 1.00 0.00 C ATOM 1271 O ASP A 81 5.321 12.332 3.708 1.00 0.00 O ATOM 1272 CB ASP A 81 6.789 9.935 3.415 1.00 0.00 C ATOM 1273 CG ASP A 81 7.469 8.674 3.952 1.00 0.00 C ATOM 1274 OD1 ASP A 81 7.139 8.296 5.097 1.00 0.00 O ATOM 1275 OD2 ASP A 81 8.303 8.117 3.206 1.00 0.00 O ATOM 0 H ASP A 81 5.236 10.080 1.424 1.00 0.00 H new ATOM 0 HA ASP A 81 4.940 9.106 4.139 1.00 0.00 H new ATOM 0 HB2 ASP A 81 7.071 10.064 2.370 1.00 0.00 H new ATOM 0 HB3 ASP A 81 7.175 10.797 3.958 1.00 0.00 H new