USER MOD reduce.3.24.130724 H: found=0, std=0, add=584, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 582 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 70 ASN : amide:sc= -2.24 K(o=-4.2,f=-6.9!) USER MOD Set 1.2: A 75 HIS : no HD1:sc= -1.95 X(o=-4.2,f=-4.1) USER MOD Set 2.1: A 54 SER OG : rot 180:sc= 0.00387 USER MOD Set 2.2: A 76 SER OG : rot 80:sc= 0.0139 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 165:sc= -0.357 (180deg=-0.919) USER MOD Single : A 14 THR OG1 : rot 98:sc= 0.804 USER MOD Single : A 15 SER OG : rot 103:sc= 1.2 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 80:sc= 0.368 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 162:sc= -0.0436 (180deg=-0.426) USER MOD Single : A 39 ASN : amide:sc= -2.25! C(o=-2.2!,f=-2.8!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -1 X(o=-1,f=-1.1) USER MOD Single : A 50 HIS : no HD1:sc= -0.583 K(o=-0.58,f=-1.5) USER MOD Single : A 55 GLN : amide:sc=-0.00915 K(o=-0.0092,f=-1.6!) USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= -2.39! USER MOD Single : A 66 GLN :FLIP amide:sc= -0.254 F(o=-1.5!,f=-0.25) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot -34:sc= 0.35 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N HIS A 7 -8.606 -13.585 5.929 1.00 0.00 N ATOM 111 CA HIS A 7 -7.917 -14.218 4.765 1.00 0.00 C ATOM 112 C HIS A 7 -6.401 -13.941 4.860 1.00 0.00 C ATOM 113 O HIS A 7 -5.999 -12.944 5.432 1.00 0.00 O ATOM 114 CB HIS A 7 -8.482 -13.611 3.469 1.00 0.00 C ATOM 115 CG HIS A 7 -9.889 -14.104 3.247 1.00 0.00 C ATOM 116 ND1 HIS A 7 -10.161 -15.275 2.555 1.00 0.00 N ATOM 117 CD2 HIS A 7 -11.108 -13.600 3.625 1.00 0.00 C ATOM 118 CE1 HIS A 7 -11.498 -15.435 2.539 1.00 0.00 C ATOM 119 NE2 HIS A 7 -12.122 -14.442 3.176 1.00 0.00 N ATOM 0 HA HIS A 7 -8.083 -15.295 4.766 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.474 -12.523 3.532 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -7.852 -13.886 2.623 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -11.258 -12.689 4.185 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -12.003 -16.265 2.068 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -13.127 -14.325 3.306 1.00 0.00 H new ATOM 127 N PRO A 8 -5.554 -14.793 4.304 1.00 0.00 N ATOM 128 CA PRO A 8 -4.076 -14.576 4.353 1.00 0.00 C ATOM 129 C PRO A 8 -3.693 -13.128 4.006 1.00 0.00 C ATOM 130 O PRO A 8 -4.242 -12.529 3.103 1.00 0.00 O ATOM 131 CB PRO A 8 -3.516 -15.556 3.295 1.00 0.00 C ATOM 132 CG PRO A 8 -4.548 -16.646 3.159 1.00 0.00 C ATOM 133 CD PRO A 8 -5.903 -16.049 3.600 1.00 0.00 C ATOM 0 HA PRO A 8 -3.676 -14.749 5.352 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.352 -15.052 2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.555 -15.964 3.609 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.600 -17.000 2.129 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.286 -17.504 3.778 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.547 -15.856 2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.442 -16.733 4.256 1.00 0.00 H new ATOM 141 N LEU A 9 -2.753 -12.570 4.720 1.00 0.00 N ATOM 142 CA LEU A 9 -2.334 -11.168 4.437 1.00 0.00 C ATOM 143 C LEU A 9 -1.722 -11.092 3.034 1.00 0.00 C ATOM 144 O LEU A 9 -1.966 -10.161 2.289 1.00 0.00 O ATOM 145 CB LEU A 9 -1.291 -10.726 5.473 1.00 0.00 C ATOM 146 CG LEU A 9 -1.803 -10.987 6.898 1.00 0.00 C ATOM 147 CD1 LEU A 9 -0.714 -10.579 7.898 1.00 0.00 C ATOM 148 CD2 LEU A 9 -3.091 -10.180 7.170 1.00 0.00 C ATOM 0 H LEU A 9 -2.257 -13.025 5.487 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.202 -10.511 4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.358 -11.266 5.311 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.072 -9.666 5.348 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.034 -12.047 7.008 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.066 -10.760 8.914 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.186 -11.167 7.716 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.486 -9.520 7.776 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.437 -10.379 8.184 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.884 -9.116 7.059 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.862 -10.475 6.459 1.00 0.00 H new ATOM 160 N GLN A 10 -0.924 -12.060 2.669 1.00 0.00 N ATOM 161 CA GLN A 10 -0.289 -12.037 1.320 1.00 0.00 C ATOM 162 C GLN A 10 -1.377 -11.975 0.248 1.00 0.00 C ATOM 163 O GLN A 10 -1.300 -11.199 -0.684 1.00 0.00 O ATOM 164 CB GLN A 10 0.546 -13.312 1.139 1.00 0.00 C ATOM 165 CG GLN A 10 1.274 -13.274 -0.210 1.00 0.00 C ATOM 166 CD GLN A 10 2.181 -14.500 -0.333 1.00 0.00 C ATOM 167 OE1 GLN A 10 1.711 -15.620 -0.317 1.00 0.00 O ATOM 168 NE2 GLN A 10 3.470 -14.334 -0.456 1.00 0.00 N ATOM 0 H GLN A 10 -0.685 -12.866 3.247 1.00 0.00 H new ATOM 0 HA GLN A 10 0.355 -11.163 1.227 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.269 -13.401 1.950 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -0.099 -14.189 1.189 1.00 0.00 H new ATOM 0 HG2 GLN A 10 0.551 -13.260 -1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.865 -12.361 -0.291 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.864 -13.393 -0.469 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.083 -15.145 -0.539 1.00 0.00 H new ATOM 177 N ASP A 11 -2.392 -12.783 0.372 1.00 0.00 N ATOM 178 CA ASP A 11 -3.485 -12.765 -0.634 1.00 0.00 C ATOM 179 C ASP A 11 -4.188 -11.405 -0.595 1.00 0.00 C ATOM 180 O ASP A 11 -4.566 -10.862 -1.614 1.00 0.00 O ATOM 181 CB ASP A 11 -4.491 -13.879 -0.314 1.00 0.00 C ATOM 182 CG ASP A 11 -3.870 -15.250 -0.623 1.00 0.00 C ATOM 183 OD1 ASP A 11 -2.793 -15.280 -1.196 1.00 0.00 O ATOM 184 OD2 ASP A 11 -4.486 -16.247 -0.281 1.00 0.00 O ATOM 0 H ASP A 11 -2.510 -13.456 1.129 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.071 -12.929 -1.629 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.780 -13.829 0.736 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.399 -13.741 -0.901 1.00 0.00 H new ATOM 189 N MET A 12 -4.376 -10.853 0.577 1.00 0.00 N ATOM 190 CA MET A 12 -5.066 -9.536 0.680 1.00 0.00 C ATOM 191 C MET A 12 -4.249 -8.458 -0.041 1.00 0.00 C ATOM 192 O MET A 12 -4.758 -7.744 -0.881 1.00 0.00 O ATOM 193 CB MET A 12 -5.213 -9.171 2.162 1.00 0.00 C ATOM 194 CG MET A 12 -6.020 -7.877 2.310 1.00 0.00 C ATOM 195 SD MET A 12 -6.278 -7.530 4.070 1.00 0.00 S ATOM 196 CE MET A 12 -7.364 -6.095 3.872 1.00 0.00 C ATOM 0 H MET A 12 -4.081 -11.259 1.465 1.00 0.00 H new ATOM 0 HA MET A 12 -6.049 -9.599 0.214 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.710 -9.981 2.696 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.228 -9.048 2.613 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.491 -7.049 1.838 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.980 -7.973 1.802 1.00 0.00 H new ATOM 0 HE1 MET A 12 -7.858 -5.879 4.819 1.00 0.00 H new ATOM 0 HE2 MET A 12 -6.774 -5.231 3.566 1.00 0.00 H new ATOM 0 HE3 MET A 12 -8.115 -6.309 3.112 1.00 0.00 H new ATOM 206 N PHE A 13 -2.984 -8.329 0.276 1.00 0.00 N ATOM 207 CA PHE A 13 -2.148 -7.294 -0.401 1.00 0.00 C ATOM 208 C PHE A 13 -1.918 -7.691 -1.862 1.00 0.00 C ATOM 209 O PHE A 13 -1.955 -6.867 -2.751 1.00 0.00 O ATOM 210 CB PHE A 13 -0.793 -7.164 0.314 1.00 0.00 C ATOM 211 CG PHE A 13 -0.990 -6.542 1.688 1.00 0.00 C ATOM 212 CD1 PHE A 13 -1.370 -5.197 1.787 1.00 0.00 C ATOM 213 CD2 PHE A 13 -0.789 -7.298 2.855 1.00 0.00 C ATOM 214 CE1 PHE A 13 -1.551 -4.610 3.046 1.00 0.00 C ATOM 215 CE2 PHE A 13 -0.970 -6.708 4.112 1.00 0.00 C ATOM 216 CZ PHE A 13 -1.351 -5.365 4.206 1.00 0.00 C ATOM 0 H PHE A 13 -2.497 -8.894 0.972 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.668 -6.337 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.328 -8.145 0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.116 -6.549 -0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.523 -4.612 0.892 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.495 -8.335 2.783 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.845 -3.574 3.121 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.816 -7.290 5.009 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.491 -4.911 5.176 1.00 0.00 H new ATOM 226 N THR A 14 -1.660 -8.944 -2.113 1.00 0.00 N ATOM 227 CA THR A 14 -1.405 -9.387 -3.513 1.00 0.00 C ATOM 228 C THR A 14 -2.636 -9.094 -4.373 1.00 0.00 C ATOM 229 O THR A 14 -2.529 -8.603 -5.478 1.00 0.00 O ATOM 230 CB THR A 14 -1.119 -10.896 -3.524 1.00 0.00 C ATOM 231 OG1 THR A 14 0.030 -11.167 -2.734 1.00 0.00 O ATOM 232 CG2 THR A 14 -0.862 -11.368 -4.962 1.00 0.00 C ATOM 0 H THR A 14 -1.615 -9.681 -1.409 1.00 0.00 H new ATOM 0 HA THR A 14 -0.546 -8.850 -3.916 1.00 0.00 H new ATOM 0 HB THR A 14 -1.981 -11.424 -3.117 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.248 -11.454 -1.839 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.660 -12.439 -4.963 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.740 -11.164 -5.574 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.003 -10.836 -5.371 1.00 0.00 H new ATOM 240 N SER A 15 -3.802 -9.403 -3.879 1.00 0.00 N ATOM 241 CA SER A 15 -5.036 -9.152 -4.670 1.00 0.00 C ATOM 242 C SER A 15 -5.196 -7.653 -4.937 1.00 0.00 C ATOM 243 O SER A 15 -5.559 -7.246 -6.023 1.00 0.00 O ATOM 244 CB SER A 15 -6.248 -9.660 -3.892 1.00 0.00 C ATOM 245 OG SER A 15 -6.070 -11.039 -3.596 1.00 0.00 O ATOM 0 H SER A 15 -3.953 -9.819 -2.960 1.00 0.00 H new ATOM 0 HA SER A 15 -4.961 -9.677 -5.622 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.368 -9.091 -2.970 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.157 -9.516 -4.476 1.00 0.00 H new ATOM 0 HG SER A 15 -5.813 -11.141 -2.656 1.00 0.00 H new ATOM 251 N ALA A 16 -4.943 -6.827 -3.957 1.00 0.00 N ATOM 252 CA ALA A 16 -5.101 -5.357 -4.161 1.00 0.00 C ATOM 253 C ALA A 16 -4.035 -4.834 -5.129 1.00 0.00 C ATOM 254 O ALA A 16 -4.315 -4.014 -5.980 1.00 0.00 O ATOM 255 CB ALA A 16 -4.960 -4.640 -2.817 1.00 0.00 C ATOM 0 H ALA A 16 -4.634 -7.106 -3.026 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.087 -5.164 -4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.075 -3.566 -2.964 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.729 -4.997 -2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.976 -4.845 -2.397 1.00 0.00 H new ATOM 261 N ILE A 17 -2.817 -5.287 -5.003 1.00 0.00 N ATOM 262 CA ILE A 17 -1.739 -4.797 -5.911 1.00 0.00 C ATOM 263 C ILE A 17 -2.070 -5.191 -7.352 1.00 0.00 C ATOM 264 O ILE A 17 -1.946 -4.403 -8.264 1.00 0.00 O ATOM 265 CB ILE A 17 -0.401 -5.429 -5.473 1.00 0.00 C ATOM 266 CG1 ILE A 17 0.009 -4.854 -4.101 1.00 0.00 C ATOM 267 CG2 ILE A 17 0.703 -5.134 -6.508 1.00 0.00 C ATOM 268 CD1 ILE A 17 1.144 -5.693 -3.504 1.00 0.00 C ATOM 0 H ILE A 17 -2.521 -5.975 -4.311 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.661 -3.711 -5.857 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.528 -6.509 -5.400 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.330 -3.818 -4.212 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.847 -4.852 -3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 17 1.639 -5.588 -6.181 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.416 -5.549 -7.474 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.836 -4.056 -6.601 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.429 -5.282 -2.535 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.808 -6.722 -3.377 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.003 -5.672 -4.174 1.00 0.00 H new ATOM 280 N GLU A 18 -2.487 -6.405 -7.558 1.00 0.00 N ATOM 281 CA GLU A 18 -2.817 -6.858 -8.936 1.00 0.00 C ATOM 282 C GLU A 18 -4.048 -6.109 -9.444 1.00 0.00 C ATOM 283 O GLU A 18 -4.187 -5.856 -10.623 1.00 0.00 O ATOM 284 CB GLU A 18 -3.093 -8.364 -8.917 1.00 0.00 C ATOM 285 CG GLU A 18 -1.796 -9.110 -8.591 1.00 0.00 C ATOM 286 CD GLU A 18 -2.069 -10.613 -8.471 1.00 0.00 C ATOM 287 OE1 GLU A 18 -3.210 -11.010 -8.648 1.00 0.00 O ATOM 288 OE2 GLU A 18 -1.130 -11.343 -8.203 1.00 0.00 O ATOM 0 H GLU A 18 -2.614 -7.107 -6.829 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.979 -6.651 -9.601 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.857 -8.596 -8.175 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.479 -8.687 -9.884 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.057 -8.928 -9.371 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.375 -8.733 -7.659 1.00 0.00 H new ATOM 295 N ALA A 19 -4.950 -5.761 -8.567 1.00 0.00 N ATOM 296 CA ALA A 19 -6.178 -5.042 -9.007 1.00 0.00 C ATOM 297 C ALA A 19 -5.823 -3.667 -9.589 1.00 0.00 C ATOM 298 O ALA A 19 -6.407 -3.243 -10.567 1.00 0.00 O ATOM 299 CB ALA A 19 -7.109 -4.850 -7.811 1.00 0.00 C ATOM 0 H ALA A 19 -4.889 -5.944 -7.565 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.670 -5.636 -9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.008 -4.324 -8.131 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.383 -5.823 -7.404 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.600 -4.266 -7.044 1.00 0.00 H new ATOM 305 N VAL A 20 -4.878 -2.963 -8.992 1.00 0.00 N ATOM 306 CA VAL A 20 -4.488 -1.594 -9.504 1.00 0.00 C ATOM 307 C VAL A 20 -2.987 -1.540 -9.805 1.00 0.00 C ATOM 308 O VAL A 20 -2.372 -0.493 -9.718 1.00 0.00 O ATOM 309 CB VAL A 20 -4.831 -0.536 -8.447 1.00 0.00 C ATOM 310 CG1 VAL A 20 -6.328 -0.603 -8.130 1.00 0.00 C ATOM 311 CG2 VAL A 20 -4.024 -0.783 -7.161 1.00 0.00 C ATOM 0 H VAL A 20 -4.359 -3.276 -8.172 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.039 -1.395 -10.423 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.578 0.450 -8.838 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.575 0.148 -7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.901 -0.411 -9.037 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.575 -1.593 -7.748 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.278 -0.024 -6.421 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.263 -1.770 -6.766 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.958 -0.729 -7.384 1.00 0.00 H new ATOM 321 N ALA A 21 -2.384 -2.643 -10.155 1.00 0.00 N ATOM 322 CA ALA A 21 -0.924 -2.629 -10.451 1.00 0.00 C ATOM 323 C ALA A 21 -0.614 -1.578 -11.528 1.00 0.00 C ATOM 324 O ALA A 21 0.437 -0.970 -11.514 1.00 0.00 O ATOM 325 CB ALA A 21 -0.484 -4.016 -10.949 1.00 0.00 C ATOM 0 H ALA A 21 -2.838 -3.551 -10.249 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.381 -2.378 -9.540 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.584 -4.003 -11.165 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.690 -4.761 -10.180 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.034 -4.269 -11.855 1.00 0.00 H new ATOM 331 N ARG A 22 -1.514 -1.370 -12.474 1.00 0.00 N ATOM 332 CA ARG A 22 -1.259 -0.366 -13.570 1.00 0.00 C ATOM 333 C ARG A 22 0.170 -0.535 -14.106 1.00 0.00 C ATOM 334 O ARG A 22 1.037 0.246 -13.774 1.00 0.00 O ATOM 335 CB ARG A 22 -1.369 1.064 -13.023 1.00 0.00 C ATOM 336 CG ARG A 22 -2.818 1.448 -12.701 1.00 0.00 C ATOM 337 CD ARG A 22 -2.804 2.830 -12.035 1.00 0.00 C ATOM 338 NE ARG A 22 -1.997 2.693 -10.776 1.00 0.00 N ATOM 339 CZ ARG A 22 -2.521 2.868 -9.592 1.00 0.00 C ATOM 340 NH1 ARG A 22 -3.563 3.636 -9.431 1.00 0.00 N ATOM 341 NH2 ARG A 22 -1.924 2.347 -8.556 1.00 0.00 N ATOM 0 H ARG A 22 -2.411 -1.852 -12.533 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.997 -0.533 -14.355 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.762 1.155 -12.123 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.963 1.763 -13.754 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.418 1.469 -13.611 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.270 0.710 -12.038 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.364 3.575 -12.698 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.818 3.162 -11.811 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.008 2.456 -10.848 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.978 4.108 -10.235 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.963 3.765 -8.502 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.063 1.814 -8.678 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.318 2.473 -7.624 1.00 0.00 H new ATOM 355 N ASP A 23 0.417 -1.526 -14.915 1.00 0.00 N ATOM 356 CA ASP A 23 1.793 -1.720 -15.467 1.00 0.00 C ATOM 357 C ASP A 23 2.823 -1.878 -14.337 1.00 0.00 C ATOM 358 O ASP A 23 2.678 -1.343 -13.255 1.00 0.00 O ATOM 359 CB ASP A 23 2.172 -0.519 -16.350 1.00 0.00 C ATOM 360 CG ASP A 23 1.232 -0.455 -17.553 1.00 0.00 C ATOM 361 OD1 ASP A 23 0.597 -1.456 -17.840 1.00 0.00 O ATOM 362 OD2 ASP A 23 1.159 0.596 -18.165 1.00 0.00 O ATOM 0 H ASP A 23 -0.273 -2.213 -15.220 1.00 0.00 H new ATOM 0 HA ASP A 23 1.797 -2.631 -16.065 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.107 0.404 -15.774 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.205 -0.613 -16.686 1.00 0.00 H new ATOM 367 N SER A 24 3.871 -2.610 -14.601 1.00 0.00 N ATOM 368 CA SER A 24 4.936 -2.818 -13.574 1.00 0.00 C ATOM 369 C SER A 24 4.338 -3.445 -12.310 1.00 0.00 C ATOM 370 O SER A 24 3.154 -3.358 -12.055 1.00 0.00 O ATOM 371 CB SER A 24 5.604 -1.477 -13.235 1.00 0.00 C ATOM 372 OG SER A 24 5.803 -0.741 -14.435 1.00 0.00 O ATOM 0 H SER A 24 4.038 -3.078 -15.492 1.00 0.00 H new ATOM 0 HA SER A 24 5.688 -3.497 -13.977 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.980 -0.910 -12.545 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.558 -1.647 -12.736 1.00 0.00 H new ATOM 0 HG SER A 24 6.228 0.117 -14.226 1.00 0.00 H new ATOM 378 N GLY A 25 5.158 -4.085 -11.518 1.00 0.00 N ATOM 379 CA GLY A 25 4.657 -4.729 -10.267 1.00 0.00 C ATOM 380 C GLY A 25 4.517 -3.672 -9.171 1.00 0.00 C ATOM 381 O GLY A 25 4.137 -3.969 -8.057 1.00 0.00 O ATOM 0 H GLY A 25 6.159 -4.190 -11.685 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.695 -5.207 -10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.345 -5.511 -9.947 1.00 0.00 H new ATOM 385 N TRP A 26 4.833 -2.438 -9.476 1.00 0.00 N ATOM 386 CA TRP A 26 4.731 -1.353 -8.451 1.00 0.00 C ATOM 387 C TRP A 26 3.304 -0.796 -8.433 1.00 0.00 C ATOM 388 O TRP A 26 2.653 -0.699 -9.454 1.00 0.00 O ATOM 389 CB TRP A 26 5.695 -0.217 -8.816 1.00 0.00 C ATOM 390 CG TRP A 26 7.112 -0.683 -8.676 1.00 0.00 C ATOM 391 CD1 TRP A 26 7.976 -0.878 -9.701 1.00 0.00 C ATOM 392 CD2 TRP A 26 7.845 -1.011 -7.458 1.00 0.00 C ATOM 393 NE1 TRP A 26 9.190 -1.299 -9.188 1.00 0.00 N ATOM 394 CE2 TRP A 26 9.159 -1.397 -7.812 1.00 0.00 C ATOM 395 CE3 TRP A 26 7.496 -1.010 -6.096 1.00 0.00 C ATOM 396 CZ2 TRP A 26 10.096 -1.767 -6.846 1.00 0.00 C ATOM 397 CZ3 TRP A 26 8.436 -1.382 -5.121 1.00 0.00 C ATOM 398 CH2 TRP A 26 9.734 -1.761 -5.496 1.00 0.00 C ATOM 0 H TRP A 26 5.158 -2.134 -10.394 1.00 0.00 H new ATOM 0 HA TRP A 26 4.983 -1.760 -7.472 1.00 0.00 H new ATOM 0 HB2 TRP A 26 5.511 0.113 -9.839 1.00 0.00 H new ATOM 0 HB3 TRP A 26 5.520 0.642 -8.168 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.754 -0.729 -10.747 1.00 0.00 H new ATOM 0 HE1 TRP A 26 10.009 -1.511 -9.758 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.499 -0.721 -5.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 11.094 -2.056 -7.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.158 -1.376 -4.077 1.00 0.00 H new ATOM 0 HH2 TRP A 26 10.452 -2.048 -4.742 1.00 0.00 H new ATOM 409 N ALA A 27 2.818 -0.424 -7.274 1.00 0.00 N ATOM 410 CA ALA A 27 1.432 0.143 -7.159 1.00 0.00 C ATOM 411 C ALA A 27 1.431 1.240 -6.090 1.00 0.00 C ATOM 412 O ALA A 27 2.053 1.109 -5.054 1.00 0.00 O ATOM 413 CB ALA A 27 0.463 -0.970 -6.752 1.00 0.00 C ATOM 0 H ALA A 27 3.326 -0.489 -6.392 1.00 0.00 H new ATOM 0 HA ALA A 27 1.120 0.562 -8.116 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.544 -0.562 -6.667 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.474 -1.756 -7.507 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.768 -1.385 -5.791 1.00 0.00 H new ATOM 419 N GLU A 28 0.744 2.325 -6.334 1.00 0.00 N ATOM 420 CA GLU A 28 0.714 3.426 -5.330 1.00 0.00 C ATOM 421 C GLU A 28 -0.030 2.961 -4.074 1.00 0.00 C ATOM 422 O GLU A 28 -1.103 2.395 -4.151 1.00 0.00 O ATOM 423 CB GLU A 28 -0.003 4.642 -5.927 1.00 0.00 C ATOM 424 CG GLU A 28 0.842 5.228 -7.061 1.00 0.00 C ATOM 425 CD GLU A 28 0.095 6.392 -7.724 1.00 0.00 C ATOM 426 OE1 GLU A 28 -0.992 6.715 -7.273 1.00 0.00 O ATOM 427 OE2 GLU A 28 0.626 6.943 -8.673 1.00 0.00 O ATOM 0 H GLU A 28 0.204 2.495 -7.183 1.00 0.00 H new ATOM 0 HA GLU A 28 1.735 3.698 -5.064 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.984 4.351 -6.303 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.168 5.395 -5.156 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.799 5.574 -6.671 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.059 4.457 -7.800 1.00 0.00 H new ATOM 434 N LEU A 29 0.548 3.175 -2.922 1.00 0.00 N ATOM 435 CA LEU A 29 -0.102 2.728 -1.658 1.00 0.00 C ATOM 436 C LEU A 29 -1.485 3.375 -1.535 1.00 0.00 C ATOM 437 O LEU A 29 -2.420 2.764 -1.058 1.00 0.00 O ATOM 438 CB LEU A 29 0.771 3.149 -0.458 1.00 0.00 C ATOM 439 CG LEU A 29 0.267 2.476 0.857 1.00 0.00 C ATOM 440 CD1 LEU A 29 0.899 1.087 1.029 1.00 0.00 C ATOM 441 CD2 LEU A 29 0.649 3.342 2.068 1.00 0.00 C ATOM 0 H LEU A 29 1.447 3.643 -2.803 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.210 1.643 -1.669 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.808 2.869 -0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.748 4.233 -0.349 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.817 2.377 0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.536 0.634 1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.627 0.456 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.984 1.184 1.075 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.294 2.866 2.982 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.733 3.449 2.112 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.191 4.326 1.970 1.00 0.00 H new ATOM 453 N SER A 30 -1.622 4.608 -1.945 1.00 0.00 N ATOM 454 CA SER A 30 -2.946 5.283 -1.830 1.00 0.00 C ATOM 455 C SER A 30 -3.997 4.461 -2.580 1.00 0.00 C ATOM 456 O SER A 30 -5.091 4.246 -2.093 1.00 0.00 O ATOM 457 CB SER A 30 -2.856 6.678 -2.444 1.00 0.00 C ATOM 458 OG SER A 30 -4.108 7.334 -2.297 1.00 0.00 O ATOM 0 H SER A 30 -0.878 5.174 -2.353 1.00 0.00 H new ATOM 0 HA SER A 30 -3.228 5.366 -0.780 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.070 7.254 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.590 6.608 -3.499 1.00 0.00 H new ATOM 0 HG SER A 30 -4.055 8.231 -2.688 1.00 0.00 H new ATOM 464 N ALA A 31 -3.678 3.997 -3.755 1.00 0.00 N ATOM 465 CA ALA A 31 -4.662 3.184 -4.522 1.00 0.00 C ATOM 466 C ALA A 31 -4.954 1.890 -3.757 1.00 0.00 C ATOM 467 O ALA A 31 -6.074 1.420 -3.721 1.00 0.00 O ATOM 468 CB ALA A 31 -4.085 2.844 -5.900 1.00 0.00 C ATOM 0 H ALA A 31 -2.781 4.145 -4.217 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.584 3.751 -4.648 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.807 2.249 -6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.875 3.765 -6.444 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.163 2.276 -5.778 1.00 0.00 H new ATOM 474 N VAL A 32 -3.953 1.307 -3.150 1.00 0.00 N ATOM 475 CA VAL A 32 -4.172 0.041 -2.393 1.00 0.00 C ATOM 476 C VAL A 32 -5.120 0.309 -1.218 1.00 0.00 C ATOM 477 O VAL A 32 -6.065 -0.417 -0.993 1.00 0.00 O ATOM 478 CB VAL A 32 -2.822 -0.469 -1.868 1.00 0.00 C ATOM 479 CG1 VAL A 32 -3.023 -1.738 -1.024 1.00 0.00 C ATOM 480 CG2 VAL A 32 -1.900 -0.783 -3.053 1.00 0.00 C ATOM 0 H VAL A 32 -2.994 1.654 -3.146 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.615 -0.711 -3.046 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.371 0.302 -1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.058 -2.088 -0.658 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.672 -1.513 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.482 -2.514 -1.637 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.941 -1.145 -2.682 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.359 -1.548 -3.679 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.743 0.121 -3.642 1.00 0.00 H new ATOM 490 N GLY A 33 -4.863 1.340 -0.457 1.00 0.00 N ATOM 491 CA GLY A 33 -5.741 1.639 0.711 1.00 0.00 C ATOM 492 C GLY A 33 -7.169 1.905 0.231 1.00 0.00 C ATOM 493 O GLY A 33 -8.121 1.363 0.757 1.00 0.00 O ATOM 0 H GLY A 33 -4.085 1.986 -0.593 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -5.732 0.801 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.361 2.507 1.250 1.00 0.00 H new ATOM 497 N SER A 34 -7.329 2.736 -0.763 1.00 0.00 N ATOM 498 CA SER A 34 -8.696 3.033 -1.272 1.00 0.00 C ATOM 499 C SER A 34 -9.323 1.754 -1.830 1.00 0.00 C ATOM 500 O SER A 34 -10.485 1.476 -1.617 1.00 0.00 O ATOM 501 CB SER A 34 -8.614 4.085 -2.376 1.00 0.00 C ATOM 502 OG SER A 34 -7.941 5.236 -1.880 1.00 0.00 O ATOM 0 H SER A 34 -6.572 3.221 -1.244 1.00 0.00 H new ATOM 0 HA SER A 34 -9.311 3.412 -0.456 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.083 3.683 -3.239 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.615 4.353 -2.714 1.00 0.00 H new ATOM 0 HG SER A 34 -6.973 5.082 -1.896 1.00 0.00 H new ATOM 508 N TYR A 35 -8.560 0.978 -2.552 1.00 0.00 N ATOM 509 CA TYR A 35 -9.109 -0.278 -3.135 1.00 0.00 C ATOM 510 C TYR A 35 -9.586 -1.199 -2.007 1.00 0.00 C ATOM 511 O TYR A 35 -10.670 -1.746 -2.059 1.00 0.00 O ATOM 512 CB TYR A 35 -8.013 -0.982 -3.945 1.00 0.00 C ATOM 513 CG TYR A 35 -8.540 -2.297 -4.496 1.00 0.00 C ATOM 514 CD1 TYR A 35 -9.218 -2.319 -5.723 1.00 0.00 C ATOM 515 CD2 TYR A 35 -8.354 -3.489 -3.781 1.00 0.00 C ATOM 516 CE1 TYR A 35 -9.705 -3.530 -6.233 1.00 0.00 C ATOM 517 CE2 TYR A 35 -8.842 -4.698 -4.293 1.00 0.00 C ATOM 518 CZ TYR A 35 -9.518 -4.719 -5.517 1.00 0.00 C ATOM 519 OH TYR A 35 -9.998 -5.910 -6.020 1.00 0.00 O ATOM 0 H TYR A 35 -7.579 1.161 -2.763 1.00 0.00 H new ATOM 0 HA TYR A 35 -9.949 -0.042 -3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.685 -0.341 -4.763 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.143 -1.165 -3.314 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.365 -1.403 -6.275 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -7.834 -3.475 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.225 -3.546 -7.179 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.696 -5.615 -3.742 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.783 -6.638 -5.400 1.00 0.00 H new ATOM 529 N LEU A 36 -8.784 -1.379 -0.993 1.00 0.00 N ATOM 530 CA LEU A 36 -9.191 -2.269 0.130 1.00 0.00 C ATOM 531 C LEU A 36 -10.439 -1.692 0.798 1.00 0.00 C ATOM 532 O LEU A 36 -11.359 -2.409 1.131 1.00 0.00 O ATOM 533 CB LEU A 36 -8.051 -2.355 1.155 1.00 0.00 C ATOM 534 CG LEU A 36 -6.837 -3.106 0.558 1.00 0.00 C ATOM 535 CD1 LEU A 36 -5.623 -2.913 1.482 1.00 0.00 C ATOM 536 CD2 LEU A 36 -7.135 -4.621 0.409 1.00 0.00 C ATOM 0 H LEU A 36 -7.865 -0.948 -0.894 1.00 0.00 H new ATOM 0 HA LEU A 36 -9.407 -3.267 -0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.751 -1.352 1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.399 -2.869 2.051 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.629 -2.699 -0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.763 -3.440 1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.393 -1.851 1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.851 -3.312 2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.264 -5.123 -0.013 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.360 -5.045 1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.990 -4.760 -0.252 1.00 0.00 H new ATOM 548 N ALA A 37 -10.485 -0.400 0.995 1.00 0.00 N ATOM 549 CA ALA A 37 -11.682 0.205 1.645 1.00 0.00 C ATOM 550 C ALA A 37 -12.938 -0.160 0.845 1.00 0.00 C ATOM 551 O ALA A 37 -13.962 -0.501 1.403 1.00 0.00 O ATOM 552 CB ALA A 37 -11.526 1.728 1.691 1.00 0.00 C ATOM 0 H ALA A 37 -9.750 0.258 0.735 1.00 0.00 H new ATOM 0 HA ALA A 37 -11.776 -0.179 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -12.402 2.169 2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.634 1.985 2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -11.430 2.115 0.676 1.00 0.00 H new ATOM 558 N LYS A 38 -12.867 -0.098 -0.456 1.00 0.00 N ATOM 559 CA LYS A 38 -14.057 -0.448 -1.283 1.00 0.00 C ATOM 560 C LYS A 38 -14.402 -1.927 -1.085 1.00 0.00 C ATOM 561 O LYS A 38 -15.552 -2.296 -0.962 1.00 0.00 O ATOM 562 CB LYS A 38 -13.740 -0.189 -2.760 1.00 0.00 C ATOM 563 CG LYS A 38 -13.575 1.314 -2.993 1.00 0.00 C ATOM 564 CD LYS A 38 -13.232 1.569 -4.462 1.00 0.00 C ATOM 565 CE LYS A 38 -13.144 3.075 -4.713 1.00 0.00 C ATOM 566 NZ LYS A 38 -12.037 3.653 -3.899 1.00 0.00 N ATOM 0 H LYS A 38 -12.038 0.179 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.906 0.164 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.828 -0.714 -3.044 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.541 -0.579 -3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.494 1.837 -2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.787 1.708 -2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.285 1.092 -4.713 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.992 1.126 -5.106 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.970 3.268 -5.772 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.088 3.553 -4.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.775 4.584 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.350 3.759 -2.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.213 3.020 -3.935 1.00 0.00 H new ATOM 580 N ASN A 39 -13.407 -2.782 -1.055 1.00 0.00 N ATOM 581 CA ASN A 39 -13.657 -4.247 -0.867 1.00 0.00 C ATOM 582 C ASN A 39 -13.639 -4.575 0.627 1.00 0.00 C ATOM 583 O ASN A 39 -13.733 -5.721 1.024 1.00 0.00 O ATOM 584 CB ASN A 39 -12.555 -5.039 -1.576 1.00 0.00 C ATOM 585 CG ASN A 39 -12.663 -4.827 -3.090 1.00 0.00 C ATOM 586 OD1 ASN A 39 -13.719 -5.002 -3.665 1.00 0.00 O ATOM 587 ND2 ASN A 39 -11.607 -4.451 -3.763 1.00 0.00 N ATOM 0 H ASN A 39 -12.425 -2.525 -1.154 1.00 0.00 H new ATOM 0 HA ASN A 39 -14.627 -4.513 -1.286 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -11.576 -4.716 -1.222 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -12.645 -6.099 -1.340 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -11.670 -4.305 -4.770 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -10.720 -4.304 -3.281 1.00 0.00 H new ATOM 594 N ASP A 40 -13.525 -3.573 1.458 1.00 0.00 N ATOM 595 CA ASP A 40 -13.504 -3.802 2.934 1.00 0.00 C ATOM 596 C ASP A 40 -13.798 -2.473 3.640 1.00 0.00 C ATOM 597 O ASP A 40 -12.906 -1.865 4.197 1.00 0.00 O ATOM 598 CB ASP A 40 -12.112 -4.301 3.354 1.00 0.00 C ATOM 599 CG ASP A 40 -12.140 -4.744 4.823 1.00 0.00 C ATOM 600 OD1 ASP A 40 -13.224 -4.963 5.339 1.00 0.00 O ATOM 601 OD2 ASP A 40 -11.074 -4.856 5.404 1.00 0.00 O ATOM 0 H ASP A 40 -13.445 -2.596 1.175 1.00 0.00 H new ATOM 0 HA ASP A 40 -14.253 -4.546 3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -11.807 -5.133 2.719 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -11.375 -3.509 3.217 1.00 0.00 H new ATOM 606 N PRO A 41 -15.026 -2.001 3.614 1.00 0.00 N ATOM 607 CA PRO A 41 -15.369 -0.705 4.263 1.00 0.00 C ATOM 608 C PRO A 41 -15.215 -0.795 5.784 1.00 0.00 C ATOM 609 O PRO A 41 -15.143 0.208 6.468 1.00 0.00 O ATOM 610 CB PRO A 41 -16.829 -0.432 3.829 1.00 0.00 C ATOM 611 CG PRO A 41 -17.390 -1.785 3.489 1.00 0.00 C ATOM 612 CD PRO A 41 -16.206 -2.629 2.977 1.00 0.00 C ATOM 0 HA PRO A 41 -14.707 0.108 3.964 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -17.397 0.042 4.629 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -16.867 0.239 2.971 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -17.847 -2.247 4.364 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -18.167 -1.704 2.729 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -16.307 -3.676 3.264 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -16.136 -2.602 1.890 1.00 0.00 H new ATOM 620 N SER A 42 -15.137 -1.987 6.317 1.00 0.00 N ATOM 621 CA SER A 42 -14.956 -2.132 7.788 1.00 0.00 C ATOM 622 C SER A 42 -13.508 -1.778 8.137 1.00 0.00 C ATOM 623 O SER A 42 -13.144 -1.679 9.291 1.00 0.00 O ATOM 624 CB SER A 42 -15.237 -3.579 8.204 1.00 0.00 C ATOM 625 OG SER A 42 -16.587 -3.901 7.901 1.00 0.00 O ATOM 0 H SER A 42 -15.191 -2.863 5.797 1.00 0.00 H new ATOM 0 HA SER A 42 -15.645 -1.470 8.313 1.00 0.00 H new ATOM 0 HB2 SER A 42 -14.563 -4.257 7.681 1.00 0.00 H new ATOM 0 HB3 SER A 42 -15.052 -3.705 9.271 1.00 0.00 H new ATOM 0 HG SER A 42 -16.769 -4.827 8.165 1.00 0.00 H new ATOM 631 N PHE A 43 -12.681 -1.584 7.140 1.00 0.00 N ATOM 632 CA PHE A 43 -11.252 -1.234 7.401 1.00 0.00 C ATOM 633 C PHE A 43 -11.153 0.227 7.855 1.00 0.00 C ATOM 634 O PHE A 43 -11.794 1.102 7.305 1.00 0.00 O ATOM 635 CB PHE A 43 -10.430 -1.440 6.124 1.00 0.00 C ATOM 636 CG PHE A 43 -8.964 -1.173 6.421 1.00 0.00 C ATOM 637 CD1 PHE A 43 -8.256 -2.054 7.250 1.00 0.00 C ATOM 638 CD2 PHE A 43 -8.314 -0.053 5.880 1.00 0.00 C ATOM 639 CE1 PHE A 43 -6.906 -1.816 7.536 1.00 0.00 C ATOM 640 CE2 PHE A 43 -6.963 0.183 6.169 1.00 0.00 C ATOM 641 CZ PHE A 43 -6.260 -0.700 6.996 1.00 0.00 C ATOM 0 H PHE A 43 -12.935 -1.653 6.155 1.00 0.00 H new ATOM 0 HA PHE A 43 -10.860 -1.879 8.187 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.559 -2.458 5.755 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.782 -0.770 5.339 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -8.752 -2.917 7.669 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -8.856 0.628 5.240 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -6.363 -2.496 8.175 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -6.465 1.046 5.753 1.00 0.00 H new ATOM 0 HZ PHE A 43 -5.218 -0.519 7.217 1.00 0.00 H new ATOM 651 N ASP A 44 -10.354 0.482 8.871 1.00 0.00 N ATOM 652 CA ASP A 44 -10.181 1.874 9.418 1.00 0.00 C ATOM 653 C ASP A 44 -8.707 2.317 9.289 1.00 0.00 C ATOM 654 O ASP A 44 -7.919 2.073 10.181 1.00 0.00 O ATOM 655 CB ASP A 44 -10.547 1.858 10.903 1.00 0.00 C ATOM 656 CG ASP A 44 -12.015 1.446 11.057 1.00 0.00 C ATOM 657 OD1 ASP A 44 -12.867 2.314 10.961 1.00 0.00 O ATOM 658 OD2 ASP A 44 -12.261 0.271 11.279 1.00 0.00 O ATOM 0 H ASP A 44 -9.804 -0.229 9.353 1.00 0.00 H new ATOM 0 HA ASP A 44 -10.818 2.562 8.862 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.903 1.162 11.441 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -10.386 2.844 11.340 1.00 0.00 H new ATOM 663 N PRO A 45 -8.335 2.984 8.216 1.00 0.00 N ATOM 664 CA PRO A 45 -6.933 3.475 8.032 1.00 0.00 C ATOM 665 C PRO A 45 -6.547 4.523 9.095 1.00 0.00 C ATOM 666 O PRO A 45 -5.386 4.822 9.303 1.00 0.00 O ATOM 667 CB PRO A 45 -6.913 4.099 6.603 1.00 0.00 C ATOM 668 CG PRO A 45 -8.213 3.702 5.946 1.00 0.00 C ATOM 669 CD PRO A 45 -9.199 3.341 7.071 1.00 0.00 C ATOM 0 HA PRO A 45 -6.210 2.667 8.144 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -6.819 5.184 6.654 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -6.061 3.732 6.031 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -8.603 4.520 5.340 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -8.063 2.853 5.278 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -9.852 4.180 7.312 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -9.842 2.509 6.784 1.00 0.00 H new ATOM 677 N ARG A 46 -7.521 5.069 9.760 1.00 0.00 N ATOM 678 CA ARG A 46 -7.258 6.100 10.803 1.00 0.00 C ATOM 679 C ARG A 46 -6.468 5.436 11.931 1.00 0.00 C ATOM 680 O ARG A 46 -5.545 6.002 12.481 1.00 0.00 O ATOM 681 CB ARG A 46 -8.594 6.667 11.340 1.00 0.00 C ATOM 682 CG ARG A 46 -9.264 7.634 10.321 1.00 0.00 C ATOM 683 CD ARG A 46 -9.346 7.019 8.900 1.00 0.00 C ATOM 684 NE ARG A 46 -10.532 7.571 8.162 1.00 0.00 N ATOM 685 CZ ARG A 46 -10.552 7.627 6.844 1.00 0.00 C ATOM 686 NH1 ARG A 46 -9.456 7.467 6.140 1.00 0.00 N ATOM 687 NH2 ARG A 46 -11.677 7.872 6.232 1.00 0.00 N ATOM 0 H ARG A 46 -8.506 4.842 9.624 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.688 6.929 10.383 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.274 5.845 11.562 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -8.414 7.194 12.277 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -10.267 7.885 10.665 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -8.699 8.565 10.280 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -8.432 7.237 8.348 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -9.425 5.934 8.970 1.00 0.00 H new ATOM 0 HE ARG A 46 -11.337 7.909 8.690 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.568 7.296 6.611 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.493 7.514 5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.530 8.018 6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.704 7.918 5.213 1.00 0.00 H new ATOM 701 N ASN A 47 -6.822 4.224 12.259 1.00 0.00 N ATOM 702 CA ASN A 47 -6.093 3.495 13.331 1.00 0.00 C ATOM 703 C ASN A 47 -4.644 3.286 12.887 1.00 0.00 C ATOM 704 O ASN A 47 -3.724 3.366 13.680 1.00 0.00 O ATOM 705 CB ASN A 47 -6.754 2.135 13.574 1.00 0.00 C ATOM 706 CG ASN A 47 -8.212 2.336 13.991 1.00 0.00 C ATOM 707 OD1 ASN A 47 -9.067 1.542 13.651 1.00 0.00 O ATOM 708 ND2 ASN A 47 -8.535 3.369 14.722 1.00 0.00 N ATOM 0 H ASN A 47 -7.588 3.706 11.828 1.00 0.00 H new ATOM 0 HA ASN A 47 -6.121 4.074 14.254 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.705 1.529 12.669 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.215 1.592 14.351 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -9.504 3.509 15.007 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.818 4.036 15.008 1.00 0.00 H new ATOM 715 N TRP A 48 -4.430 3.021 11.619 1.00 0.00 N ATOM 716 CA TRP A 48 -3.041 2.807 11.104 1.00 0.00 C ATOM 717 C TRP A 48 -2.496 4.140 10.593 1.00 0.00 C ATOM 718 O TRP A 48 -1.592 4.189 9.782 1.00 0.00 O ATOM 719 CB TRP A 48 -3.076 1.787 9.964 1.00 0.00 C ATOM 720 CG TRP A 48 -3.615 0.487 10.482 1.00 0.00 C ATOM 721 CD1 TRP A 48 -4.809 -0.056 10.144 1.00 0.00 C ATOM 722 CD2 TRP A 48 -3.006 -0.434 11.437 1.00 0.00 C ATOM 723 NE1 TRP A 48 -4.966 -1.251 10.823 1.00 0.00 N ATOM 724 CE2 TRP A 48 -3.883 -1.528 11.632 1.00 0.00 C ATOM 725 CE3 TRP A 48 -1.788 -0.427 12.140 1.00 0.00 C ATOM 726 CZ2 TRP A 48 -3.564 -2.576 12.496 1.00 0.00 C ATOM 727 CZ3 TRP A 48 -1.465 -1.480 13.010 1.00 0.00 C ATOM 728 CH2 TRP A 48 -2.351 -2.552 13.188 1.00 0.00 C ATOM 0 H TRP A 48 -5.164 2.944 10.915 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.398 2.430 11.899 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -3.701 2.155 9.150 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.075 1.643 9.558 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -5.522 0.374 9.456 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -5.784 -1.855 10.736 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.097 0.393 12.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -4.250 -3.400 12.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.528 -1.464 13.546 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -2.096 -3.358 13.860 1.00 0.00 H new ATOM 739 N GLY A 49 -3.044 5.227 11.071 1.00 0.00 N ATOM 740 CA GLY A 49 -2.568 6.570 10.632 1.00 0.00 C ATOM 741 C GLY A 49 -2.978 6.816 9.179 1.00 0.00 C ATOM 742 O GLY A 49 -3.275 5.895 8.444 1.00 0.00 O ATOM 0 H GLY A 49 -3.805 5.241 11.750 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.990 7.343 11.274 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.484 6.631 10.729 1.00 0.00 H new ATOM 746 N HIS A 50 -2.995 8.054 8.759 1.00 0.00 N ATOM 747 CA HIS A 50 -3.387 8.371 7.352 1.00 0.00 C ATOM 748 C HIS A 50 -2.217 8.070 6.414 1.00 0.00 C ATOM 749 O HIS A 50 -2.390 7.930 5.219 1.00 0.00 O ATOM 750 CB HIS A 50 -3.756 9.854 7.253 1.00 0.00 C ATOM 751 CG HIS A 50 -2.590 10.700 7.687 1.00 0.00 C ATOM 752 ND1 HIS A 50 -1.531 10.991 6.841 1.00 0.00 N ATOM 753 CD2 HIS A 50 -2.306 11.331 8.874 1.00 0.00 C ATOM 754 CE1 HIS A 50 -0.668 11.766 7.523 1.00 0.00 C ATOM 755 NE2 HIS A 50 -1.093 12.003 8.768 1.00 0.00 N ATOM 0 H HIS A 50 -2.753 8.863 9.332 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.244 7.761 7.065 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -4.035 10.101 6.229 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.623 10.065 7.879 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.930 11.309 9.755 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.255 12.150 7.114 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -0.627 12.558 9.486 1.00 0.00 H new ATOM 763 N GLY A 51 -1.023 7.971 6.952 1.00 0.00 N ATOM 764 CA GLY A 51 0.193 7.677 6.116 1.00 0.00 C ATOM 765 C GLY A 51 1.051 6.624 6.821 1.00 0.00 C ATOM 766 O GLY A 51 1.888 5.983 6.211 1.00 0.00 O ATOM 0 H GLY A 51 -0.835 8.083 7.948 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -0.107 7.318 5.131 1.00 0.00 H new ATOM 0 HA3 GLY A 51 0.770 8.588 5.961 1.00 0.00 H new ATOM 770 N ARG A 52 0.863 6.443 8.104 1.00 0.00 N ATOM 771 CA ARG A 52 1.688 5.437 8.833 1.00 0.00 C ATOM 772 C ARG A 52 1.313 4.038 8.350 1.00 0.00 C ATOM 773 O ARG A 52 1.832 3.049 8.821 1.00 0.00 O ATOM 774 CB ARG A 52 1.455 5.547 10.349 1.00 0.00 C ATOM 775 CG ARG A 52 1.640 7.004 10.826 1.00 0.00 C ATOM 776 CD ARG A 52 3.014 7.566 10.379 1.00 0.00 C ATOM 777 NE ARG A 52 3.478 8.601 11.358 1.00 0.00 N ATOM 778 CZ ARG A 52 4.341 9.531 11.006 1.00 0.00 C ATOM 779 NH1 ARG A 52 4.723 9.647 9.761 1.00 0.00 N ATOM 780 NH2 ARG A 52 4.813 10.346 11.912 1.00 0.00 N ATOM 0 H ARG A 52 0.180 6.944 8.672 1.00 0.00 H new ATOM 0 HA ARG A 52 2.743 5.626 8.632 1.00 0.00 H new ATOM 0 HB2 ARG A 52 0.450 5.204 10.593 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.151 4.895 10.877 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.841 7.626 10.424 1.00 0.00 H new ATOM 0 HG3 ARG A 52 1.562 7.047 11.912 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.744 6.759 10.314 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.933 8.003 9.384 1.00 0.00 H new ATOM 0 HE ARG A 52 3.119 8.585 12.313 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.352 9.014 9.053 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.392 10.371 9.498 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.512 10.259 12.883 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.482 11.069 11.648 1.00 0.00 H new ATOM 794 N LEU A 53 0.431 3.956 7.394 1.00 0.00 N ATOM 795 CA LEU A 53 0.031 2.629 6.852 1.00 0.00 C ATOM 796 C LEU A 53 1.267 1.967 6.227 1.00 0.00 C ATOM 797 O LEU A 53 1.466 0.771 6.336 1.00 0.00 O ATOM 798 CB LEU A 53 -1.065 2.832 5.790 1.00 0.00 C ATOM 799 CG LEU A 53 -1.518 1.488 5.182 1.00 0.00 C ATOM 800 CD1 LEU A 53 -2.133 0.571 6.264 1.00 0.00 C ATOM 801 CD2 LEU A 53 -2.556 1.777 4.089 1.00 0.00 C ATOM 0 H LEU A 53 -0.032 4.756 6.963 1.00 0.00 H new ATOM 0 HA LEU A 53 -0.360 1.989 7.643 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -1.920 3.336 6.240 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -0.691 3.483 4.999 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.655 0.973 4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.444 -0.370 5.810 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.391 0.373 7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.998 1.063 6.709 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.889 0.838 3.646 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -3.410 2.295 4.526 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.107 2.403 3.318 1.00 0.00 H new ATOM 813 N SER A 54 2.101 2.736 5.573 1.00 0.00 N ATOM 814 CA SER A 54 3.319 2.149 4.947 1.00 0.00 C ATOM 815 C SER A 54 4.166 1.478 6.030 1.00 0.00 C ATOM 816 O SER A 54 4.692 0.398 5.844 1.00 0.00 O ATOM 817 CB SER A 54 4.138 3.262 4.289 1.00 0.00 C ATOM 818 OG SER A 54 5.278 2.697 3.657 1.00 0.00 O ATOM 0 H SER A 54 1.989 3.742 5.447 1.00 0.00 H new ATOM 0 HA SER A 54 3.027 1.415 4.196 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.529 3.793 3.558 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.447 3.992 5.037 1.00 0.00 H new ATOM 0 HG SER A 54 5.803 3.408 3.234 1.00 0.00 H new ATOM 824 N GLN A 55 4.304 2.119 7.158 1.00 0.00 N ATOM 825 CA GLN A 55 5.115 1.535 8.260 1.00 0.00 C ATOM 826 C GLN A 55 4.437 0.265 8.786 1.00 0.00 C ATOM 827 O GLN A 55 5.091 -0.644 9.255 1.00 0.00 O ATOM 828 CB GLN A 55 5.247 2.563 9.389 1.00 0.00 C ATOM 829 CG GLN A 55 6.189 2.024 10.472 1.00 0.00 C ATOM 830 CD GLN A 55 6.433 3.105 11.531 1.00 0.00 C ATOM 831 OE1 GLN A 55 6.202 4.272 11.287 1.00 0.00 O ATOM 832 NE2 GLN A 55 6.891 2.757 12.705 1.00 0.00 N ATOM 0 H GLN A 55 3.887 3.027 7.363 1.00 0.00 H new ATOM 0 HA GLN A 55 6.106 1.277 7.887 1.00 0.00 H new ATOM 0 HB2 GLN A 55 5.632 3.503 8.994 1.00 0.00 H new ATOM 0 HB3 GLN A 55 4.267 2.774 9.818 1.00 0.00 H new ATOM 0 HG2 GLN A 55 5.756 1.138 10.936 1.00 0.00 H new ATOM 0 HG3 GLN A 55 7.135 1.719 10.025 1.00 0.00 H new ATOM 0 HE21 GLN A 55 7.084 1.776 12.907 1.00 0.00 H new ATOM 0 HE22 GLN A 55 7.055 3.467 13.419 1.00 0.00 H new ATOM 841 N MET A 56 3.133 0.191 8.725 1.00 0.00 N ATOM 842 CA MET A 56 2.438 -1.029 9.233 1.00 0.00 C ATOM 843 C MET A 56 2.837 -2.248 8.395 1.00 0.00 C ATOM 844 O MET A 56 3.181 -3.286 8.920 1.00 0.00 O ATOM 845 CB MET A 56 0.920 -0.817 9.142 1.00 0.00 C ATOM 846 CG MET A 56 0.162 -2.037 9.717 1.00 0.00 C ATOM 847 SD MET A 56 0.035 -3.339 8.452 1.00 0.00 S ATOM 848 CE MET A 56 -1.563 -4.024 8.960 1.00 0.00 C ATOM 0 H MET A 56 2.523 0.917 8.348 1.00 0.00 H new ATOM 0 HA MET A 56 2.726 -1.204 10.270 1.00 0.00 H new ATOM 0 HB2 MET A 56 0.640 0.083 9.690 1.00 0.00 H new ATOM 0 HB3 MET A 56 0.631 -0.660 8.103 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.683 -2.420 10.594 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.834 -1.737 10.044 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.831 -4.850 8.301 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.494 -4.386 9.986 1.00 0.00 H new ATOM 0 HE3 MET A 56 -2.327 -3.249 8.899 1.00 0.00 H new ATOM 858 N VAL A 57 2.781 -2.132 7.093 1.00 0.00 N ATOM 859 CA VAL A 57 3.144 -3.287 6.216 1.00 0.00 C ATOM 860 C VAL A 57 4.655 -3.525 6.271 1.00 0.00 C ATOM 861 O VAL A 57 5.142 -4.577 5.908 1.00 0.00 O ATOM 862 CB VAL A 57 2.712 -2.994 4.769 1.00 0.00 C ATOM 863 CG1 VAL A 57 1.182 -2.992 4.675 1.00 0.00 C ATOM 864 CG2 VAL A 57 3.239 -1.622 4.340 1.00 0.00 C ATOM 0 H VAL A 57 2.499 -1.286 6.598 1.00 0.00 H new ATOM 0 HA VAL A 57 2.631 -4.182 6.568 1.00 0.00 H new ATOM 0 HB VAL A 57 3.119 -3.765 4.115 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.881 -2.784 3.648 1.00 0.00 H new ATOM 0 HG12 VAL A 57 0.798 -3.967 4.976 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.778 -2.224 5.334 1.00 0.00 H new ATOM 0 HG21 VAL A 57 2.931 -1.418 3.314 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.835 -0.854 5.000 1.00 0.00 H new ATOM 0 HG23 VAL A 57 4.327 -1.615 4.400 1.00 0.00 H new ATOM 874 N LYS A 58 5.399 -2.551 6.719 1.00 0.00 N ATOM 875 CA LYS A 58 6.878 -2.712 6.796 1.00 0.00 C ATOM 876 C LYS A 58 7.215 -3.861 7.752 1.00 0.00 C ATOM 877 O LYS A 58 8.219 -4.526 7.606 1.00 0.00 O ATOM 878 CB LYS A 58 7.500 -1.408 7.309 1.00 0.00 C ATOM 879 CG LYS A 58 9.024 -1.482 7.211 1.00 0.00 C ATOM 880 CD LYS A 58 9.620 -0.140 7.644 1.00 0.00 C ATOM 881 CE LYS A 58 11.144 -0.190 7.534 1.00 0.00 C ATOM 882 NZ LYS A 58 11.710 1.128 7.934 1.00 0.00 N ATOM 0 H LYS A 58 5.045 -1.648 7.036 1.00 0.00 H new ATOM 0 HA LYS A 58 7.278 -2.939 5.808 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.130 -0.565 6.725 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.202 -1.235 8.343 1.00 0.00 H new ATOM 0 HG2 LYS A 58 9.403 -2.284 7.845 1.00 0.00 H new ATOM 0 HG3 LYS A 58 9.324 -1.715 6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.227 0.661 7.018 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.328 0.084 8.670 1.00 0.00 H new ATOM 0 HE2 LYS A 58 11.541 -0.978 8.174 1.00 0.00 H new ATOM 0 HE3 LYS A 58 11.439 -0.430 6.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 12.747 1.097 7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 11.340 1.870 7.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.439 1.339 8.916 1.00 0.00 H new ATOM 896 N LYS A 59 6.379 -4.099 8.726 1.00 0.00 N ATOM 897 CA LYS A 59 6.646 -5.206 9.686 1.00 0.00 C ATOM 898 C LYS A 59 6.640 -6.543 8.937 1.00 0.00 C ATOM 899 O LYS A 59 7.349 -7.466 9.288 1.00 0.00 O ATOM 900 CB LYS A 59 5.557 -5.211 10.764 1.00 0.00 C ATOM 901 CG LYS A 59 5.889 -6.252 11.836 1.00 0.00 C ATOM 902 CD LYS A 59 4.831 -6.199 12.941 1.00 0.00 C ATOM 903 CE LYS A 59 5.170 -7.223 14.024 1.00 0.00 C ATOM 904 NZ LYS A 59 4.157 -7.143 15.113 1.00 0.00 N ATOM 0 H LYS A 59 5.522 -3.574 8.898 1.00 0.00 H new ATOM 0 HA LYS A 59 7.620 -5.062 10.154 1.00 0.00 H new ATOM 0 HB2 LYS A 59 5.477 -4.223 11.217 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.589 -5.435 10.315 1.00 0.00 H new ATOM 0 HG2 LYS A 59 5.920 -7.248 11.394 1.00 0.00 H new ATOM 0 HG3 LYS A 59 6.877 -6.058 12.254 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.790 -5.199 13.372 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.845 -6.407 12.525 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.185 -8.227 13.599 1.00 0.00 H new ATOM 0 HE3 LYS A 59 6.166 -7.031 14.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.385 -7.839 15.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.164 -6.188 15.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.214 -7.347 14.725 1.00 0.00 H new ATOM 918 N LEU A 60 5.843 -6.654 7.907 1.00 0.00 N ATOM 919 CA LEU A 60 5.783 -7.929 7.136 1.00 0.00 C ATOM 920 C LEU A 60 7.074 -8.089 6.323 1.00 0.00 C ATOM 921 O LEU A 60 7.350 -7.331 5.416 1.00 0.00 O ATOM 922 CB LEU A 60 4.578 -7.880 6.192 1.00 0.00 C ATOM 923 CG LEU A 60 3.297 -7.548 6.981 1.00 0.00 C ATOM 924 CD1 LEU A 60 2.122 -7.431 6.002 1.00 0.00 C ATOM 925 CD2 LEU A 60 2.999 -8.644 8.031 1.00 0.00 C ATOM 0 H LEU A 60 5.229 -5.914 7.566 1.00 0.00 H new ATOM 0 HA LEU A 60 5.680 -8.775 7.816 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.743 -7.129 5.419 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.464 -8.839 5.686 1.00 0.00 H new ATOM 0 HG LEU A 60 3.439 -6.604 7.506 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.211 -7.196 6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 60 2.326 -6.638 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 60 1.993 -8.376 5.474 1.00 0.00 H new ATOM 0 HD21 LEU A 60 2.090 -8.388 8.576 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.864 -9.602 7.529 1.00 0.00 H new ATOM 0 HD23 LEU A 60 3.833 -8.715 8.729 1.00 0.00 H new ATOM 937 N ASP A 61 7.874 -9.060 6.667 1.00 0.00 N ATOM 938 CA ASP A 61 9.166 -9.274 5.952 1.00 0.00 C ATOM 939 C ASP A 61 8.936 -9.656 4.481 1.00 0.00 C ATOM 940 O ASP A 61 9.661 -9.220 3.610 1.00 0.00 O ATOM 941 CB ASP A 61 9.944 -10.399 6.655 1.00 0.00 C ATOM 942 CG ASP A 61 10.442 -9.919 8.024 1.00 0.00 C ATOM 943 OD1 ASP A 61 10.420 -8.722 8.261 1.00 0.00 O ATOM 944 OD2 ASP A 61 10.837 -10.763 8.814 1.00 0.00 O ATOM 0 H ASP A 61 7.687 -9.722 7.420 1.00 0.00 H new ATOM 0 HA ASP A 61 9.733 -8.343 5.975 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.304 -11.273 6.778 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.789 -10.707 6.039 1.00 0.00 H new ATOM 949 N PHE A 62 7.968 -10.491 4.191 1.00 0.00 N ATOM 950 CA PHE A 62 7.752 -10.916 2.770 1.00 0.00 C ATOM 951 C PHE A 62 7.215 -9.760 1.917 1.00 0.00 C ATOM 952 O PHE A 62 6.652 -9.976 0.863 1.00 0.00 O ATOM 953 CB PHE A 62 6.775 -12.097 2.731 1.00 0.00 C ATOM 954 CG PHE A 62 5.449 -11.694 3.339 1.00 0.00 C ATOM 955 CD1 PHE A 62 5.249 -11.820 4.721 1.00 0.00 C ATOM 956 CD2 PHE A 62 4.418 -11.202 2.526 1.00 0.00 C ATOM 957 CE1 PHE A 62 4.024 -11.454 5.287 1.00 0.00 C ATOM 958 CE2 PHE A 62 3.192 -10.838 3.095 1.00 0.00 C ATOM 959 CZ PHE A 62 2.996 -10.965 4.474 1.00 0.00 C ATOM 0 H PHE A 62 7.322 -10.895 4.870 1.00 0.00 H new ATOM 0 HA PHE A 62 8.712 -11.220 2.353 1.00 0.00 H new ATOM 0 HB2 PHE A 62 6.628 -12.424 1.702 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.192 -12.943 3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 62 6.042 -12.200 5.349 1.00 0.00 H new ATOM 0 HD2 PHE A 62 4.570 -11.104 1.461 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.871 -11.549 6.352 1.00 0.00 H new ATOM 0 HE2 PHE A 62 2.397 -10.459 2.469 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.049 -10.685 4.912 1.00 0.00 H new ATOM 969 N LEU A 63 7.398 -8.532 2.355 1.00 0.00 N ATOM 970 CA LEU A 63 6.920 -7.341 1.567 1.00 0.00 C ATOM 971 C LEU A 63 7.997 -6.248 1.600 1.00 0.00 C ATOM 972 O LEU A 63 8.534 -5.923 2.641 1.00 0.00 O ATOM 973 CB LEU A 63 5.603 -6.810 2.182 1.00 0.00 C ATOM 974 CG LEU A 63 4.385 -7.655 1.701 1.00 0.00 C ATOM 975 CD1 LEU A 63 3.241 -7.571 2.726 1.00 0.00 C ATOM 976 CD2 LEU A 63 3.867 -7.125 0.348 1.00 0.00 C ATOM 0 H LEU A 63 7.863 -8.301 3.233 1.00 0.00 H new ATOM 0 HA LEU A 63 6.736 -7.631 0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.666 -6.842 3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.461 -5.766 1.901 1.00 0.00 H new ATOM 0 HG LEU A 63 4.713 -8.689 1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.396 -8.166 2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.584 -7.955 3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 63 2.931 -6.532 2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.016 -7.725 0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.557 -6.086 0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.661 -7.190 -0.396 1.00 0.00 H new ATOM 988 N THR A 64 8.299 -5.673 0.462 1.00 0.00 N ATOM 989 CA THR A 64 9.329 -4.587 0.391 1.00 0.00 C ATOM 990 C THR A 64 8.619 -3.232 0.405 1.00 0.00 C ATOM 991 O THR A 64 7.634 -3.044 -0.282 1.00 0.00 O ATOM 992 CB THR A 64 10.119 -4.720 -0.916 1.00 0.00 C ATOM 993 OG1 THR A 64 10.721 -6.004 -0.978 1.00 0.00 O ATOM 994 CG2 THR A 64 11.206 -3.643 -0.973 1.00 0.00 C ATOM 0 H THR A 64 7.871 -5.912 -0.432 1.00 0.00 H new ATOM 0 HA THR A 64 10.008 -4.666 1.240 1.00 0.00 H new ATOM 0 HB THR A 64 9.442 -4.595 -1.761 1.00 0.00 H new ATOM 0 HG1 THR A 64 11.224 -6.089 -1.814 1.00 0.00 H new ATOM 0 HG21 THR A 64 11.766 -3.740 -1.903 1.00 0.00 H new ATOM 0 HG22 THR A 64 10.744 -2.657 -0.929 1.00 0.00 H new ATOM 0 HG23 THR A 64 11.883 -3.764 -0.128 1.00 0.00 H new ATOM 1002 N VAL A 65 9.106 -2.289 1.184 1.00 0.00 N ATOM 1003 CA VAL A 65 8.465 -0.927 1.258 1.00 0.00 C ATOM 1004 C VAL A 65 9.471 0.122 0.780 1.00 0.00 C ATOM 1005 O VAL A 65 10.615 0.133 1.189 1.00 0.00 O ATOM 1006 CB VAL A 65 8.066 -0.626 2.716 1.00 0.00 C ATOM 1007 CG1 VAL A 65 7.582 0.833 2.855 1.00 0.00 C ATOM 1008 CG2 VAL A 65 6.941 -1.575 3.134 1.00 0.00 C ATOM 0 H VAL A 65 9.927 -2.404 1.778 1.00 0.00 H new ATOM 0 HA VAL A 65 7.576 -0.902 0.628 1.00 0.00 H new ATOM 0 HB VAL A 65 8.936 -0.769 3.357 1.00 0.00 H new ATOM 0 HG11 VAL A 65 7.305 1.027 3.891 1.00 0.00 H new ATOM 0 HG12 VAL A 65 8.383 1.512 2.560 1.00 0.00 H new ATOM 0 HG13 VAL A 65 6.717 0.992 2.212 1.00 0.00 H new ATOM 0 HG21 VAL A 65 6.654 -1.367 4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 65 6.080 -1.429 2.481 1.00 0.00 H new ATOM 0 HG23 VAL A 65 7.286 -2.606 3.054 1.00 0.00 H new ATOM 1018 N GLN A 66 9.031 1.009 -0.081 1.00 0.00 N ATOM 1019 CA GLN A 66 9.923 2.094 -0.610 1.00 0.00 C ATOM 1020 C GLN A 66 9.167 3.423 -0.578 1.00 0.00 C ATOM 1021 O GLN A 66 8.152 3.591 -1.229 1.00 0.00 O ATOM 1022 CB GLN A 66 10.315 1.768 -2.055 1.00 0.00 C ATOM 1023 CG GLN A 66 11.211 0.527 -2.067 1.00 0.00 C ATOM 1024 CD GLN A 66 11.587 0.166 -3.507 1.00 0.00 C ATOM 1025 OE1 GLN A 66 11.132 0.888 -4.496 1.00 0.00 O flip ATOM 1026 NE2 GLN A 66 12.310 -0.785 -3.735 1.00 0.00 N flip ATOM 0 H GLN A 66 8.079 1.028 -0.445 1.00 0.00 H new ATOM 0 HA GLN A 66 10.821 2.166 0.004 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.422 1.592 -2.656 1.00 0.00 H new ATOM 0 HB3 GLN A 66 10.838 2.613 -2.502 1.00 0.00 H new ATOM 0 HG2 GLN A 66 12.112 0.713 -1.483 1.00 0.00 H new ATOM 0 HG3 GLN A 66 10.694 -0.309 -1.597 1.00 0.00 H new ATOM 0 HE21 GLN A 66 12.667 -1.351 -2.965 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.560 -1.017 -4.696 1.00 0.00 H new ATOM 1035 N GLU A 67 9.660 4.372 0.182 1.00 0.00 N ATOM 1036 CA GLU A 67 8.994 5.712 0.283 1.00 0.00 C ATOM 1037 C GLU A 67 9.690 6.690 -0.658 1.00 0.00 C ATOM 1038 O GLU A 67 10.867 6.963 -0.525 1.00 0.00 O ATOM 1039 CB GLU A 67 9.112 6.225 1.724 1.00 0.00 C ATOM 1040 CG GLU A 67 8.236 5.372 2.646 1.00 0.00 C ATOM 1041 CD GLU A 67 8.422 5.814 4.103 1.00 0.00 C ATOM 1042 OE1 GLU A 67 9.187 6.737 4.335 1.00 0.00 O ATOM 1043 OE2 GLU A 67 7.795 5.217 4.963 1.00 0.00 O ATOM 0 H GLU A 67 10.506 4.275 0.744 1.00 0.00 H new ATOM 0 HA GLU A 67 7.943 5.624 0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.151 6.183 2.052 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.803 7.269 1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 67 7.189 5.469 2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.499 4.320 2.540 1.00 0.00 H new ATOM 1050 N SER A 68 8.964 7.226 -1.610 1.00 0.00 N ATOM 1051 CA SER A 68 9.559 8.200 -2.583 1.00 0.00 C ATOM 1052 C SER A 68 9.141 9.619 -2.199 1.00 0.00 C ATOM 1053 O SER A 68 7.970 9.931 -2.123 1.00 0.00 O ATOM 1054 CB SER A 68 9.020 7.895 -3.979 1.00 0.00 C ATOM 1055 OG SER A 68 9.438 6.595 -4.372 1.00 0.00 O ATOM 0 H SER A 68 7.974 7.029 -1.757 1.00 0.00 H new ATOM 0 HA SER A 68 10.646 8.116 -2.568 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.932 7.956 -3.982 1.00 0.00 H new ATOM 0 HB3 SER A 68 9.383 8.636 -4.691 1.00 0.00 H new ATOM 0 HG SER A 68 9.092 6.397 -5.267 1.00 0.00 H new ATOM 1061 N ARG A 69 10.088 10.491 -1.959 1.00 0.00 N ATOM 1062 CA ARG A 69 9.730 11.892 -1.585 1.00 0.00 C ATOM 1063 C ARG A 69 9.216 12.630 -2.826 1.00 0.00 C ATOM 1064 O ARG A 69 9.799 12.572 -3.891 1.00 0.00 O ATOM 1065 CB ARG A 69 10.976 12.612 -1.006 1.00 0.00 C ATOM 1066 CG ARG A 69 11.199 12.236 0.495 1.00 0.00 C ATOM 1067 CD ARG A 69 11.973 10.887 0.645 1.00 0.00 C ATOM 1068 NE ARG A 69 11.327 10.032 1.693 1.00 0.00 N ATOM 1069 CZ ARG A 69 11.997 9.057 2.272 1.00 0.00 C ATOM 1070 NH1 ARG A 69 13.263 8.868 2.002 1.00 0.00 N ATOM 1071 NH2 ARG A 69 11.396 8.270 3.118 1.00 0.00 N ATOM 0 H ARG A 69 11.088 10.294 -2.006 1.00 0.00 H new ATOM 0 HA ARG A 69 8.948 11.884 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 69 11.858 12.342 -1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 69 10.852 13.691 -1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 69 11.755 13.032 0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 69 10.235 12.160 0.998 1.00 0.00 H new ATOM 0 HD2 ARG A 69 11.986 10.359 -0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 69 13.011 11.083 0.914 1.00 0.00 H new ATOM 0 HE ARG A 69 10.358 10.207 1.961 1.00 0.00 H new ATOM 0 HH11 ARG A 69 13.740 9.478 1.338 1.00 0.00 H new ATOM 0 HH12 ARG A 69 13.774 8.110 2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 69 10.408 8.409 3.331 1.00 0.00 H new ATOM 0 HH22 ARG A 69 11.913 7.514 3.567 1.00 0.00 H new ATOM 1085 N ASN A 70 8.116 13.329 -2.683 1.00 0.00 N ATOM 1086 CA ASN A 70 7.534 14.086 -3.831 1.00 0.00 C ATOM 1087 C ASN A 70 6.798 15.322 -3.307 1.00 0.00 C ATOM 1088 O ASN A 70 5.648 15.261 -2.919 1.00 0.00 O ATOM 1089 CB ASN A 70 6.556 13.185 -4.587 1.00 0.00 C ATOM 1090 CG ASN A 70 6.030 13.930 -5.815 1.00 0.00 C ATOM 1091 OD1 ASN A 70 6.162 15.133 -5.910 1.00 0.00 O ATOM 1092 ND2 ASN A 70 5.438 13.259 -6.766 1.00 0.00 N ATOM 0 H ASN A 70 7.593 13.407 -1.811 1.00 0.00 H new ATOM 0 HA ASN A 70 8.331 14.401 -4.504 1.00 0.00 H new ATOM 0 HB2 ASN A 70 7.053 12.264 -4.891 1.00 0.00 H new ATOM 0 HB3 ASN A 70 5.728 12.901 -3.937 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.086 13.746 -7.590 1.00 0.00 H new ATOM 0 HD22 ASN A 70 5.328 12.248 -6.685 1.00 0.00 H new ATOM 1099 N GLY A 71 7.454 16.447 -3.297 1.00 0.00 N ATOM 1100 CA GLY A 71 6.798 17.690 -2.809 1.00 0.00 C ATOM 1101 C GLY A 71 6.432 17.538 -1.333 1.00 0.00 C ATOM 1102 O GLY A 71 7.189 17.005 -0.547 1.00 0.00 O ATOM 0 H GLY A 71 8.419 16.560 -3.607 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.466 18.541 -2.941 1.00 0.00 H new ATOM 0 HA3 GLY A 71 5.902 17.894 -3.396 1.00 0.00 H new ATOM 1106 N SER A 72 5.276 18.016 -0.949 1.00 0.00 N ATOM 1107 CA SER A 72 4.851 17.917 0.480 1.00 0.00 C ATOM 1108 C SER A 72 4.221 16.551 0.755 1.00 0.00 C ATOM 1109 O SER A 72 3.920 16.227 1.887 1.00 0.00 O ATOM 1110 CB SER A 72 3.822 19.006 0.775 1.00 0.00 C ATOM 1111 OG SER A 72 3.508 18.989 2.162 1.00 0.00 O ATOM 0 H SER A 72 4.605 18.473 -1.567 1.00 0.00 H new ATOM 0 HA SER A 72 5.726 18.041 1.117 1.00 0.00 H new ATOM 0 HB2 SER A 72 4.216 19.982 0.491 1.00 0.00 H new ATOM 0 HB3 SER A 72 2.921 18.842 0.184 1.00 0.00 H new ATOM 0 HG SER A 72 3.547 18.068 2.495 1.00 0.00 H new ATOM 1117 N LYS A 73 4.006 15.750 -0.272 1.00 0.00 N ATOM 1118 CA LYS A 73 3.378 14.391 -0.084 1.00 0.00 C ATOM 1119 C LYS A 73 4.283 13.327 -0.702 1.00 0.00 C ATOM 1120 O LYS A 73 4.596 13.372 -1.874 1.00 0.00 O ATOM 1121 CB LYS A 73 2.016 14.374 -0.788 1.00 0.00 C ATOM 1122 CG LYS A 73 1.294 13.053 -0.505 1.00 0.00 C ATOM 1123 CD LYS A 73 -0.097 13.086 -1.150 1.00 0.00 C ATOM 1124 CE LYS A 73 -0.832 11.773 -0.860 1.00 0.00 C ATOM 1125 NZ LYS A 73 -2.196 11.823 -1.462 1.00 0.00 N ATOM 0 H LYS A 73 4.240 15.981 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 73 3.249 14.184 0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 73 1.409 15.211 -0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 73 2.151 14.501 -1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 73 1.871 12.218 -0.901 1.00 0.00 H new ATOM 0 HG3 LYS A 73 1.205 12.897 0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -0.669 13.928 -0.760 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -0.006 13.233 -2.226 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -0.272 10.932 -1.270 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -0.903 11.614 0.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -2.695 10.932 -1.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -2.728 12.616 -1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -2.117 11.956 -2.490 1.00 0.00 H new ATOM 1139 N LEU A 74 4.693 12.352 0.071 1.00 0.00 N ATOM 1140 CA LEU A 74 5.570 11.269 -0.477 1.00 0.00 C ATOM 1141 C LEU A 74 4.688 10.178 -1.073 1.00 0.00 C ATOM 1142 O LEU A 74 3.553 10.004 -0.671 1.00 0.00 O ATOM 1143 CB LEU A 74 6.434 10.681 0.658 1.00 0.00 C ATOM 1144 CG LEU A 74 5.549 9.972 1.743 1.00 0.00 C ATOM 1145 CD1 LEU A 74 5.541 8.445 1.549 1.00 0.00 C ATOM 1146 CD2 LEU A 74 6.096 10.266 3.148 1.00 0.00 C ATOM 0 H LEU A 74 4.458 12.258 1.059 1.00 0.00 H new ATOM 0 HA LEU A 74 6.226 11.674 -1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 74 7.145 9.967 0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 74 7.016 11.476 1.124 1.00 0.00 H new ATOM 0 HG LEU A 74 4.536 10.358 1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.919 7.984 2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 74 5.140 8.205 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 74 6.559 8.063 1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.474 9.769 3.892 1.00 0.00 H new ATOM 0 HD22 LEU A 74 7.119 9.897 3.225 1.00 0.00 H new ATOM 0 HD23 LEU A 74 6.084 11.341 3.325 1.00 0.00 H new ATOM 1158 N HIS A 75 5.200 9.436 -2.028 1.00 0.00 N ATOM 1159 CA HIS A 75 4.399 8.337 -2.666 1.00 0.00 C ATOM 1160 C HIS A 75 4.900 6.990 -2.151 1.00 0.00 C ATOM 1161 O HIS A 75 5.902 6.471 -2.605 1.00 0.00 O ATOM 1162 CB HIS A 75 4.578 8.402 -4.188 1.00 0.00 C ATOM 1163 CG HIS A 75 3.870 9.618 -4.722 1.00 0.00 C ATOM 1164 ND1 HIS A 75 4.366 10.901 -4.543 1.00 0.00 N ATOM 1165 CD2 HIS A 75 2.696 9.763 -5.419 1.00 0.00 C ATOM 1166 CE1 HIS A 75 3.498 11.754 -5.120 1.00 0.00 C ATOM 1167 NE2 HIS A 75 2.463 11.112 -5.669 1.00 0.00 N ATOM 0 H HIS A 75 6.145 9.544 -2.396 1.00 0.00 H new ATOM 0 HA HIS A 75 3.344 8.454 -2.418 1.00 0.00 H new ATOM 0 HB2 HIS A 75 5.638 8.445 -4.439 1.00 0.00 H new ATOM 0 HB3 HIS A 75 4.177 7.501 -4.651 1.00 0.00 H new ATOM 0 HD2 HIS A 75 2.051 8.953 -5.727 1.00 0.00 H new ATOM 0 HE1 HIS A 75 3.623 12.827 -5.137 1.00 0.00 H new ATOM 0 HE2 HIS A 75 1.672 11.522 -6.165 1.00 0.00 H new ATOM 1175 N SER A 76 4.207 6.424 -1.202 1.00 0.00 N ATOM 1176 CA SER A 76 4.620 5.106 -0.645 1.00 0.00 C ATOM 1177 C SER A 76 4.283 4.005 -1.648 1.00 0.00 C ATOM 1178 O SER A 76 3.295 4.080 -2.354 1.00 0.00 O ATOM 1179 CB SER A 76 3.864 4.848 0.658 1.00 0.00 C ATOM 1180 OG SER A 76 4.054 3.495 1.051 1.00 0.00 O ATOM 0 H SER A 76 3.365 6.822 -0.785 1.00 0.00 H new ATOM 0 HA SER A 76 5.693 5.111 -0.452 1.00 0.00 H new ATOM 0 HB2 SER A 76 4.222 5.519 1.439 1.00 0.00 H new ATOM 0 HB3 SER A 76 2.802 5.054 0.523 1.00 0.00 H new ATOM 0 HG SER A 76 4.927 3.400 1.486 1.00 0.00 H new ATOM 1186 N GLU A 77 5.099 2.980 -1.712 1.00 0.00 N ATOM 1187 CA GLU A 77 4.848 1.847 -2.665 1.00 0.00 C ATOM 1188 C GLU A 77 5.180 0.528 -1.970 1.00 0.00 C ATOM 1189 O GLU A 77 5.963 0.490 -1.040 1.00 0.00 O ATOM 1190 CB GLU A 77 5.740 2.000 -3.896 1.00 0.00 C ATOM 1191 CG GLU A 77 5.303 3.224 -4.704 1.00 0.00 C ATOM 1192 CD GLU A 77 6.225 3.404 -5.914 1.00 0.00 C ATOM 1193 OE1 GLU A 77 7.120 2.593 -6.086 1.00 0.00 O ATOM 1194 OE2 GLU A 77 6.021 4.353 -6.649 1.00 0.00 O ATOM 0 H GLU A 77 5.937 2.877 -1.140 1.00 0.00 H new ATOM 0 HA GLU A 77 3.802 1.857 -2.972 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.781 2.107 -3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.679 1.104 -4.514 1.00 0.00 H new ATOM 0 HG2 GLU A 77 4.272 3.103 -5.036 1.00 0.00 H new ATOM 0 HG3 GLU A 77 5.333 4.115 -4.077 1.00 0.00 H new ATOM 1201 N ILE A 78 4.587 -0.551 -2.425 1.00 0.00 N ATOM 1202 CA ILE A 78 4.841 -1.901 -1.819 1.00 0.00 C ATOM 1203 C ILE A 78 5.093 -2.925 -2.932 1.00 0.00 C ATOM 1204 O ILE A 78 4.585 -2.802 -4.028 1.00 0.00 O ATOM 1205 CB ILE A 78 3.615 -2.321 -0.987 1.00 0.00 C ATOM 1206 CG1 ILE A 78 2.346 -2.308 -1.861 1.00 0.00 C ATOM 1207 CG2 ILE A 78 3.434 -1.346 0.180 1.00 0.00 C ATOM 1208 CD1 ILE A 78 1.160 -2.852 -1.057 1.00 0.00 C ATOM 0 H ILE A 78 3.927 -0.554 -3.203 1.00 0.00 H new ATOM 0 HA ILE A 78 5.718 -1.856 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 78 3.775 -3.330 -0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 78 2.135 -1.293 -2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 78 2.501 -2.914 -2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 78 2.567 -1.642 0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 78 4.324 -1.363 0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 78 3.283 -0.339 -0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 78 0.264 -2.841 -1.678 1.00 0.00 H new ATOM 0 HD12 ILE A 78 1.372 -3.874 -0.743 1.00 0.00 H new ATOM 0 HD13 ILE A 78 1.000 -2.228 -0.178 1.00 0.00 H new ATOM 1220 N ARG A 79 5.865 -3.940 -2.647 1.00 0.00 N ATOM 1221 CA ARG A 79 6.153 -5.002 -3.663 1.00 0.00 C ATOM 1222 C ARG A 79 6.435 -6.304 -2.906 1.00 0.00 C ATOM 1223 O ARG A 79 7.067 -6.303 -1.868 1.00 0.00 O ATOM 1224 CB ARG A 79 7.374 -4.604 -4.519 1.00 0.00 C ATOM 1225 CG ARG A 79 7.751 -5.754 -5.480 1.00 0.00 C ATOM 1226 CD ARG A 79 9.003 -5.390 -6.296 1.00 0.00 C ATOM 1227 NE ARG A 79 8.660 -4.400 -7.363 1.00 0.00 N ATOM 1228 CZ ARG A 79 8.094 -4.801 -8.473 1.00 0.00 C ATOM 1229 NH1 ARG A 79 7.657 -6.026 -8.580 1.00 0.00 N ATOM 1230 NH2 ARG A 79 7.945 -3.964 -9.466 1.00 0.00 N ATOM 0 H ARG A 79 6.315 -4.082 -1.743 1.00 0.00 H new ATOM 0 HA ARG A 79 5.303 -5.129 -4.334 1.00 0.00 H new ATOM 0 HB2 ARG A 79 7.149 -3.703 -5.089 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.219 -4.369 -3.872 1.00 0.00 H new ATOM 0 HG2 ARG A 79 7.934 -6.665 -4.911 1.00 0.00 H new ATOM 0 HG3 ARG A 79 6.919 -5.960 -6.153 1.00 0.00 H new ATOM 0 HD2 ARG A 79 9.766 -4.975 -5.638 1.00 0.00 H new ATOM 0 HD3 ARG A 79 9.425 -6.288 -6.747 1.00 0.00 H new ATOM 0 HE ARG A 79 8.867 -3.411 -7.226 1.00 0.00 H new ATOM 0 HH11 ARG A 79 7.756 -6.673 -7.798 1.00 0.00 H new ATOM 0 HH12 ARG A 79 7.216 -6.336 -9.446 1.00 0.00 H new ATOM 0 HH21 ARG A 79 8.269 -3.001 -9.375 1.00 0.00 H new ATOM 0 HH22 ARG A 79 7.504 -4.274 -10.332 1.00 0.00 H new ATOM 1244 N LEU A 80 5.974 -7.416 -3.420 1.00 0.00 N ATOM 1245 CA LEU A 80 6.211 -8.724 -2.735 1.00 0.00 C ATOM 1246 C LEU A 80 7.669 -9.148 -2.933 1.00 0.00 C ATOM 1247 O LEU A 80 8.232 -8.995 -3.998 1.00 0.00 O ATOM 1248 CB LEU A 80 5.268 -9.777 -3.344 1.00 0.00 C ATOM 1249 CG LEU A 80 3.793 -9.487 -2.931 1.00 0.00 C ATOM 1250 CD1 LEU A 80 2.827 -10.097 -3.954 1.00 0.00 C ATOM 1251 CD2 LEU A 80 3.482 -10.108 -1.555 1.00 0.00 C ATOM 0 H LEU A 80 5.442 -7.475 -4.288 1.00 0.00 H new ATOM 0 HA LEU A 80 6.014 -8.630 -1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 80 5.357 -9.769 -4.430 1.00 0.00 H new ATOM 0 HB3 LEU A 80 5.558 -10.772 -3.008 1.00 0.00 H new ATOM 0 HG LEU A 80 3.667 -8.405 -2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 80 1.800 -9.888 -3.654 1.00 0.00 H new ATOM 0 HD12 LEU A 80 3.014 -9.662 -4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 80 2.979 -11.175 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 80 2.448 -9.894 -1.285 1.00 0.00 H new ATOM 0 HD22 LEU A 80 3.630 -11.187 -1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 80 4.148 -9.682 -0.805 1.00 0.00 H new ATOM 1263 N ARG A 81 8.287 -9.672 -1.910 1.00 0.00 N ATOM 1264 CA ARG A 81 9.707 -10.093 -2.036 1.00 0.00 C ATOM 1265 C ARG A 81 9.812 -11.239 -3.048 1.00 0.00 C ATOM 1266 O ARG A 81 10.712 -11.275 -3.863 1.00 0.00 O ATOM 1267 CB ARG A 81 10.213 -10.561 -0.658 1.00 0.00 C ATOM 1268 CG ARG A 81 10.345 -9.361 0.319 1.00 0.00 C ATOM 1269 CD ARG A 81 11.708 -8.662 0.148 1.00 0.00 C ATOM 1270 NE ARG A 81 11.687 -7.350 0.857 1.00 0.00 N ATOM 1271 CZ ARG A 81 12.794 -6.675 1.030 1.00 0.00 C ATOM 1272 NH1 ARG A 81 13.934 -7.163 0.610 1.00 0.00 N ATOM 1273 NH2 ARG A 81 12.761 -5.514 1.625 1.00 0.00 N ATOM 0 H ARG A 81 7.868 -9.826 -0.993 1.00 0.00 H new ATOM 0 HA ARG A 81 10.314 -9.257 -2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 81 9.525 -11.298 -0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 81 11.179 -11.053 -0.769 1.00 0.00 H new ATOM 0 HG2 ARG A 81 9.541 -8.648 0.137 1.00 0.00 H new ATOM 0 HG3 ARG A 81 10.236 -9.709 1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 81 12.504 -9.291 0.548 1.00 0.00 H new ATOM 0 HD3 ARG A 81 11.921 -8.512 -0.910 1.00 0.00 H new ATOM 0 HE ARG A 81 10.805 -6.977 1.209 1.00 0.00 H new ATOM 0 HH11 ARG A 81 13.960 -8.071 0.147 1.00 0.00 H new ATOM 0 HH12 ARG A 81 14.796 -6.635 0.746 1.00 0.00 H new ATOM 0 HH21 ARG A 81 11.873 -5.135 1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 81 13.623 -4.986 1.761 1.00 0.00 H new