USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 512 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 60 HIS : no HD1:sc= -0.384 X(o=-0.47,f=-0.53) USER MOD Set 1.2: A 64 LYS NZ :NH3+ 160:sc= -0.0888 (180deg=-0.0279) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0622) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 11 MET CE :methyl 177:sc= 0 (180deg=-0.0149) USER MOD Single : A 12 GLN : amide:sc= 0.781 K(o=0.78,f=-0.2) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 21 GLN : amide:sc= -0.0182 K(o=-0.018,f=-1.4!) USER MOD Single : A 22 TYR OH : rot 174:sc= 0.0203 USER MOD Single : A 23 MET CE :methyl 166:sc= 0 (180deg=-0.16) USER MOD Single : A 26 SER OG : rot -97:sc= 0.462 USER MOD Single : A 27 GLN : amide:sc= -6.75! C(o=-6.8!,f=-3.7!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 32 HIS : no HD1:sc= -0.364 X(o=-0.36,f=-0.014) USER MOD Single : A 38 MET CE :methyl -175:sc= 0 (180deg=-0.0174) USER MOD Single : A 39 SER OG : rot 180:sc= -0.117 USER MOD Single : A 43 ASN : amide:sc= 0.438 K(o=0.44,f=-1.6!) USER MOD Single : A 45 GLN : amide:sc= 1.49 K(o=1.5,f=-0.67) USER MOD Single : A 50 SER OG : rot 24:sc= 0.47 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 161:sc= -0.0289 (180deg=-0.35) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 179:sc= 1.01 (180deg=1.01) USER MOD Single : A 58 LYS NZ :NH3+ -173:sc= -0.119 (180deg=-0.195) USER MOD Single : A 68 SER OG : rot -149:sc= 1.61 USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.090 0.265 -9.612 1.00 0.00 N ATOM 74 CA PRO A 6 -3.647 0.401 -9.513 1.00 0.00 C ATOM 75 C PRO A 6 -2.974 -0.943 -9.786 1.00 0.00 C ATOM 76 O PRO A 6 -1.781 -1.003 -10.085 1.00 0.00 O ATOM 77 CB PRO A 6 -3.387 0.880 -8.084 1.00 0.00 C ATOM 78 CG PRO A 6 -4.585 0.342 -7.302 1.00 0.00 C ATOM 79 CD PRO A 6 -5.722 0.435 -8.317 1.00 0.00 C ATOM 0 HA PRO A 6 -3.241 1.102 -10.243 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.446 0.490 -7.695 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.328 1.967 -8.030 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.423 -0.683 -6.969 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.788 0.938 -6.412 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.472 -0.336 -8.140 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.232 1.396 -8.251 1.00 0.00 H new ATOM 87 N LYS A 7 -3.755 -2.026 -9.682 1.00 0.00 N ATOM 88 CA LYS A 7 -3.298 -3.376 -9.973 1.00 0.00 C ATOM 89 C LYS A 7 -2.688 -3.422 -11.369 1.00 0.00 C ATOM 90 O LYS A 7 -1.799 -4.225 -11.624 1.00 0.00 O ATOM 91 CB LYS A 7 -4.482 -4.338 -9.829 1.00 0.00 C ATOM 92 CG LYS A 7 -4.028 -5.795 -9.945 1.00 0.00 C ATOM 93 CD LYS A 7 -5.177 -6.749 -9.602 1.00 0.00 C ATOM 94 CE LYS A 7 -6.342 -6.632 -10.584 1.00 0.00 C ATOM 95 NZ LYS A 7 -5.968 -7.100 -11.932 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.731 -1.981 -9.390 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.522 -3.681 -9.271 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.967 -4.181 -8.865 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.224 -4.123 -10.598 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.675 -5.992 -10.957 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.188 -5.974 -9.274 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.807 -7.774 -9.602 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.532 -6.538 -8.593 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.187 -7.215 -10.218 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.670 -5.594 -10.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.815 -7.134 -12.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.274 -6.446 -12.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.552 -8.051 -11.866 1.00 0.00 H new ATOM 109 N ASN A 8 -3.166 -2.563 -12.273 1.00 0.00 N ATOM 110 CA ASN A 8 -2.591 -2.389 -13.597 1.00 0.00 C ATOM 111 C ASN A 8 -1.099 -2.057 -13.506 1.00 0.00 C ATOM 112 O ASN A 8 -0.280 -2.780 -14.070 1.00 0.00 O ATOM 113 CB ASN A 8 -3.367 -1.292 -14.331 1.00 0.00 C ATOM 114 CG ASN A 8 -2.864 -1.091 -15.753 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.440 -2.036 -16.413 1.00 0.00 O ATOM 116 ND2 ASN A 8 -2.908 0.148 -16.234 1.00 0.00 N ATOM 0 H ASN A 8 -3.973 -1.964 -12.098 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.673 -3.320 -14.158 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.426 -1.551 -14.354 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.280 -0.356 -13.780 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.583 0.339 -17.182 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.267 0.907 -15.655 1.00 0.00 H new ATOM 123 N ALA A 9 -0.738 -0.973 -12.805 1.00 0.00 N ATOM 124 CA ALA A 9 0.663 -0.616 -12.624 1.00 0.00 C ATOM 125 C ALA A 9 1.422 -1.788 -12.011 1.00 0.00 C ATOM 126 O ALA A 9 2.500 -2.143 -12.481 1.00 0.00 O ATOM 127 CB ALA A 9 0.806 0.642 -11.752 1.00 0.00 C ATOM 0 H ALA A 9 -1.398 -0.336 -12.359 1.00 0.00 H new ATOM 0 HA ALA A 9 1.092 -0.390 -13.601 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.862 0.885 -11.634 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.293 1.476 -12.230 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.364 0.458 -10.773 1.00 0.00 H new ATOM 133 N LEU A 10 0.856 -2.391 -10.959 1.00 0.00 N ATOM 134 CA LEU A 10 1.468 -3.528 -10.283 1.00 0.00 C ATOM 135 C LEU A 10 1.771 -4.699 -11.225 1.00 0.00 C ATOM 136 O LEU A 10 2.902 -5.181 -11.269 1.00 0.00 O ATOM 137 CB LEU A 10 0.572 -3.958 -9.125 1.00 0.00 C ATOM 138 CG LEU A 10 0.679 -3.097 -7.847 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.515 -1.822 -7.984 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.712 -2.648 -7.405 1.00 0.00 C ATOM 0 H LEU A 10 -0.036 -2.102 -10.558 1.00 0.00 H new ATOM 0 HA LEU A 10 2.438 -3.210 -9.900 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.463 -3.945 -9.465 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.810 -4.990 -8.868 1.00 0.00 H new ATOM 0 HG LEU A 10 1.176 -3.749 -7.129 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.527 -1.291 -7.032 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.535 -2.084 -8.266 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.080 -1.182 -8.752 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.629 -2.041 -6.503 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.173 -2.059 -8.198 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.328 -3.523 -7.198 1.00 0.00 H new ATOM 152 N MET A 11 0.776 -5.170 -11.986 1.00 0.00 N ATOM 153 CA MET A 11 0.965 -6.248 -12.945 1.00 0.00 C ATOM 154 C MET A 11 2.068 -5.916 -13.937 1.00 0.00 C ATOM 155 O MET A 11 2.985 -6.706 -14.150 1.00 0.00 O ATOM 156 CB MET A 11 -0.332 -6.529 -13.703 1.00 0.00 C ATOM 157 CG MET A 11 -1.381 -7.107 -12.759 1.00 0.00 C ATOM 158 SD MET A 11 -0.922 -8.682 -12.005 1.00 0.00 S ATOM 159 CE MET A 11 -2.114 -8.625 -10.650 1.00 0.00 C ATOM 0 H MET A 11 -0.178 -4.811 -11.949 1.00 0.00 H new ATOM 0 HA MET A 11 1.255 -7.136 -12.384 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.705 -5.609 -14.153 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.141 -7.228 -14.518 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.578 -6.383 -11.968 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.313 -7.240 -13.309 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.047 -9.544 -10.068 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.895 -7.772 -10.008 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.121 -8.525 -11.055 1.00 0.00 H new ATOM 169 N GLN A 12 1.976 -4.729 -14.544 1.00 0.00 N ATOM 170 CA GLN A 12 2.947 -4.282 -15.519 1.00 0.00 C ATOM 171 C GLN A 12 4.344 -4.321 -14.913 1.00 0.00 C ATOM 172 O GLN A 12 5.280 -4.821 -15.529 1.00 0.00 O ATOM 173 CB GLN A 12 2.542 -2.885 -15.985 1.00 0.00 C ATOM 174 CG GLN A 12 3.507 -2.366 -17.047 1.00 0.00 C ATOM 175 CD GLN A 12 3.535 -3.267 -18.279 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.708 -3.128 -19.175 1.00 0.00 O ATOM 177 NE2 GLN A 12 4.488 -4.195 -18.327 1.00 0.00 N ATOM 0 H GLN A 12 1.226 -4.061 -14.367 1.00 0.00 H new ATOM 0 HA GLN A 12 2.969 -4.940 -16.388 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.530 -2.911 -16.389 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.529 -2.203 -15.135 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.215 -1.358 -17.341 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.509 -2.297 -16.624 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.157 -4.279 -17.562 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.549 -4.822 -19.129 1.00 0.00 H new ATOM 186 N LEU A 13 4.468 -3.788 -13.696 1.00 0.00 N ATOM 187 CA LEU A 13 5.713 -3.763 -12.953 1.00 0.00 C ATOM 188 C LEU A 13 6.287 -5.171 -12.806 1.00 0.00 C ATOM 189 O LEU A 13 7.463 -5.395 -13.087 1.00 0.00 O ATOM 190 CB LEU A 13 5.442 -3.145 -11.581 1.00 0.00 C ATOM 191 CG LEU A 13 6.708 -3.132 -10.727 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.768 -2.303 -11.437 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.409 -2.529 -9.361 1.00 0.00 C ATOM 0 H LEU A 13 3.689 -3.357 -13.198 1.00 0.00 H new ATOM 0 HA LEU A 13 6.450 -3.166 -13.490 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.071 -2.127 -11.703 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.661 -3.710 -11.072 1.00 0.00 H new ATOM 0 HG LEU A 13 7.067 -4.151 -10.586 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.678 -2.285 -10.837 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.983 -2.744 -12.410 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.403 -1.285 -11.573 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.318 -2.524 -8.759 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.050 -1.507 -9.485 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.645 -3.124 -8.860 1.00 0.00 H new ATOM 205 N ASN A 14 5.460 -6.120 -12.364 1.00 0.00 N ATOM 206 CA ASN A 14 5.892 -7.498 -12.212 1.00 0.00 C ATOM 207 C ASN A 14 6.455 -8.012 -13.535 1.00 0.00 C ATOM 208 O ASN A 14 7.483 -8.685 -13.557 1.00 0.00 O ATOM 209 CB ASN A 14 4.717 -8.345 -11.731 1.00 0.00 C ATOM 210 CG ASN A 14 5.096 -9.811 -11.604 1.00 0.00 C ATOM 211 OD1 ASN A 14 6.205 -10.145 -11.198 1.00 0.00 O ATOM 212 ND2 ASN A 14 4.171 -10.698 -11.955 1.00 0.00 N ATOM 0 H ASN A 14 4.487 -5.953 -12.106 1.00 0.00 H new ATOM 0 HA ASN A 14 6.685 -7.563 -11.467 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.371 -7.974 -10.766 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.885 -8.243 -12.428 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.371 -11.696 -11.892 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.261 -10.381 -12.288 1.00 0.00 H new ATOM 219 N GLU A 15 5.765 -7.692 -14.636 1.00 0.00 N ATOM 220 CA GLU A 15 6.182 -8.088 -15.971 1.00 0.00 C ATOM 221 C GLU A 15 7.608 -7.623 -16.271 1.00 0.00 C ATOM 222 O GLU A 15 8.475 -8.444 -16.569 1.00 0.00 O ATOM 223 CB GLU A 15 5.204 -7.528 -17.005 1.00 0.00 C ATOM 224 CG GLU A 15 5.374 -8.227 -18.354 1.00 0.00 C ATOM 225 CD GLU A 15 4.427 -7.627 -19.389 1.00 0.00 C ATOM 226 OE1 GLU A 15 4.763 -6.547 -19.919 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 3.375 -8.255 -19.644 1.00 0.00 O ATOM 0 H GLU A 15 4.901 -7.150 -14.618 1.00 0.00 H new ATOM 0 HA GLU A 15 6.175 -9.177 -16.024 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.181 -7.657 -16.651 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.368 -6.457 -17.123 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.405 -8.128 -18.695 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.175 -9.293 -18.245 1.00 0.00 H new ATOM 296 N LEU A 20 13.927 -6.918 -8.719 1.00 0.00 N ATOM 297 CA LEU A 20 14.209 -5.507 -8.477 1.00 0.00 C ATOM 298 C LEU A 20 14.188 -5.222 -6.972 1.00 0.00 C ATOM 299 O LEU A 20 14.025 -6.158 -6.187 1.00 0.00 O ATOM 300 CB LEU A 20 13.228 -4.625 -9.251 1.00 0.00 C ATOM 301 CG LEU A 20 11.783 -4.546 -8.741 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.182 -5.887 -8.322 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.700 -3.566 -7.579 1.00 0.00 C ATOM 0 HA LEU A 20 15.207 -5.267 -8.842 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.632 -3.613 -9.272 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.201 -4.979 -10.282 1.00 0.00 H new ATOM 0 HG LEU A 20 11.189 -4.203 -9.588 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.160 -5.735 -7.976 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.179 -6.567 -9.174 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.778 -6.317 -7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.672 -3.513 -7.220 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.349 -3.904 -6.771 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.019 -2.578 -7.912 1.00 0.00 H new ATOM 315 N GLN A 21 14.350 -3.962 -6.548 1.00 0.00 N ATOM 316 CA GLN A 21 14.316 -3.666 -5.118 1.00 0.00 C ATOM 317 C GLN A 21 13.376 -2.509 -4.763 1.00 0.00 C ATOM 318 O GLN A 21 13.380 -1.481 -5.430 1.00 0.00 O ATOM 319 CB GLN A 21 15.728 -3.364 -4.626 1.00 0.00 C ATOM 320 CG GLN A 21 16.734 -4.363 -5.201 1.00 0.00 C ATOM 321 CD GLN A 21 18.078 -4.312 -4.482 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.194 -3.796 -3.373 1.00 0.00 O ATOM 323 NE2 GLN A 21 19.117 -4.855 -5.114 1.00 0.00 N ATOM 0 H GLN A 21 14.501 -3.157 -7.156 1.00 0.00 H new ATOM 0 HA GLN A 21 13.921 -4.550 -4.618 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.009 -2.352 -4.916 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.754 -3.403 -3.537 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.324 -5.370 -5.128 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.883 -4.155 -6.261 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.991 -5.276 -6.034 1.00 0.00 H new ATOM 0 HE22 GLN A 21 20.039 -4.849 -4.678 1.00 0.00 H new ATOM 332 N TYR A 22 12.568 -2.682 -3.706 1.00 0.00 N ATOM 333 CA TYR A 22 11.754 -1.614 -3.128 1.00 0.00 C ATOM 334 C TYR A 22 12.318 -1.265 -1.759 1.00 0.00 C ATOM 335 O TYR A 22 12.636 -2.148 -0.963 1.00 0.00 O ATOM 336 CB TYR A 22 10.277 -2.015 -2.978 1.00 0.00 C ATOM 337 CG TYR A 22 9.384 -1.504 -4.089 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.561 -2.016 -5.380 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.391 -0.534 -3.851 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.790 -1.545 -6.450 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.637 -0.041 -4.925 1.00 0.00 C ATOM 342 CZ TYR A 22 7.834 -0.537 -6.225 1.00 0.00 C ATOM 343 OH TYR A 22 7.101 -0.047 -7.264 1.00 0.00 O ATOM 0 H TYR A 22 12.464 -3.577 -3.228 1.00 0.00 H new ATOM 0 HA TYR A 22 11.791 -0.759 -3.803 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.208 -3.102 -2.942 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.904 -1.640 -2.025 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.301 -2.783 -5.553 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.212 -0.173 -2.849 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.928 -1.952 -7.441 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.898 0.727 -4.752 1.00 0.00 H new ATOM 0 HH TYR A 22 6.422 0.572 -6.922 1.00 0.00 H new ATOM 353 N MET A 23 12.432 0.036 -1.496 1.00 0.00 N ATOM 354 CA MET A 23 12.911 0.560 -0.226 1.00 0.00 C ATOM 355 C MET A 23 12.018 1.711 0.238 1.00 0.00 C ATOM 356 O MET A 23 11.566 2.524 -0.566 1.00 0.00 O ATOM 357 CB MET A 23 14.386 0.955 -0.335 1.00 0.00 C ATOM 358 CG MET A 23 14.632 2.057 -1.363 1.00 0.00 C ATOM 359 SD MET A 23 16.381 2.369 -1.715 1.00 0.00 S ATOM 360 CE MET A 23 16.708 0.913 -2.745 1.00 0.00 C ATOM 0 H MET A 23 12.190 0.762 -2.170 1.00 0.00 H new ATOM 0 HA MET A 23 12.851 -0.216 0.538 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.740 1.289 0.640 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.973 0.077 -0.604 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.128 1.790 -2.292 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.175 2.980 -1.006 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.656 1.042 -3.266 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.758 0.025 -2.115 1.00 0.00 H new ATOM 0 HE3 MET A 23 15.906 0.796 -3.474 1.00 0.00 H new ATOM 370 N LEU A 24 11.760 1.778 1.550 1.00 0.00 N ATOM 371 CA LEU A 24 10.831 2.738 2.125 1.00 0.00 C ATOM 372 C LEU A 24 11.610 3.858 2.805 1.00 0.00 C ATOM 373 O LEU A 24 12.483 3.635 3.642 1.00 0.00 O ATOM 374 CB LEU A 24 9.899 2.005 3.100 1.00 0.00 C ATOM 375 CG LEU A 24 8.829 2.875 3.785 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.383 3.680 4.961 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.101 3.820 2.832 1.00 0.00 C ATOM 0 H LEU A 24 12.195 1.163 2.238 1.00 0.00 H new ATOM 0 HA LEU A 24 10.217 3.194 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.397 1.203 2.559 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.508 1.536 3.873 1.00 0.00 H new ATOM 0 HG LEU A 24 8.105 2.151 4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.584 4.274 5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.787 2.999 5.710 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.174 4.342 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.363 4.399 3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.820 4.496 2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.599 3.240 2.058 1.00 0.00 H new ATOM 389 N LEU A 25 11.254 5.079 2.407 1.00 0.00 N ATOM 390 CA LEU A 25 11.736 6.347 2.923 1.00 0.00 C ATOM 391 C LEU A 25 10.512 7.068 3.466 1.00 0.00 C ATOM 392 O LEU A 25 9.416 6.527 3.373 1.00 0.00 O ATOM 393 CB LEU A 25 12.404 7.144 1.797 1.00 0.00 C ATOM 394 CG LEU A 25 13.518 6.364 1.087 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.078 7.203 -0.059 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.652 6.040 2.053 1.00 0.00 C ATOM 0 H LEU A 25 10.571 5.210 1.661 1.00 0.00 H new ATOM 0 HA LEU A 25 12.484 6.219 3.705 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.648 7.433 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.818 8.065 2.208 1.00 0.00 H new ATOM 0 HG LEU A 25 13.095 5.434 0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.869 6.648 -0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.282 7.426 -0.769 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.483 8.135 0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.431 5.487 1.528 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.069 6.966 2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.268 5.435 2.875 1.00 0.00 H new ATOM 408 N SER A 26 10.703 8.269 4.017 1.00 0.00 N ATOM 409 CA SER A 26 9.780 9.021 4.868 1.00 0.00 C ATOM 410 C SER A 26 8.621 8.312 5.553 1.00 0.00 C ATOM 411 O SER A 26 8.152 7.221 5.244 1.00 0.00 O ATOM 412 CB SER A 26 9.135 10.149 4.095 1.00 0.00 C ATOM 413 OG SER A 26 8.672 11.156 4.969 1.00 0.00 O ATOM 0 H SER A 26 11.574 8.779 3.868 1.00 0.00 H new ATOM 0 HA SER A 26 10.469 9.310 5.662 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.854 10.573 3.394 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.304 9.763 3.505 1.00 0.00 H new ATOM 0 HG SER A 26 7.717 11.023 5.144 1.00 0.00 H new ATOM 419 N GLN A 27 8.166 9.037 6.558 1.00 0.00 N ATOM 420 CA GLN A 27 7.225 8.608 7.540 1.00 0.00 C ATOM 421 C GLN A 27 7.184 9.692 8.617 1.00 0.00 C ATOM 422 O GLN A 27 7.690 9.508 9.725 1.00 0.00 O ATOM 423 CB GLN A 27 7.564 7.206 8.037 1.00 0.00 C ATOM 424 CG GLN A 27 6.950 6.859 9.393 1.00 0.00 C ATOM 425 CD GLN A 27 5.590 7.506 9.648 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.305 7.951 10.758 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.738 7.568 8.631 1.00 0.00 N ATOM 0 H GLN A 27 8.471 9.999 6.707 1.00 0.00 H new ATOM 0 HA GLN A 27 6.218 8.501 7.137 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.224 6.479 7.300 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.647 7.108 8.105 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.844 5.777 9.465 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.639 7.165 10.180 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.002 7.190 7.721 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.820 7.993 8.760 1.00 0.00 H new ATOM 436 N THR A 28 6.577 10.831 8.289 1.00 0.00 N ATOM 437 CA THR A 28 6.529 11.958 9.206 1.00 0.00 C ATOM 438 C THR A 28 5.426 12.921 8.791 1.00 0.00 C ATOM 439 O THR A 28 4.926 12.865 7.670 1.00 0.00 O ATOM 440 CB THR A 28 7.903 12.643 9.251 1.00 0.00 C ATOM 441 OG1 THR A 28 7.851 13.790 10.069 1.00 0.00 O ATOM 442 CG2 THR A 28 8.369 13.040 7.852 1.00 0.00 C ATOM 0 H THR A 28 6.113 10.994 7.395 1.00 0.00 H new ATOM 0 HA THR A 28 6.296 11.609 10.212 1.00 0.00 H new ATOM 0 HB THR A 28 8.615 11.930 9.666 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.733 14.216 10.091 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.344 13.522 7.917 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.445 12.150 7.228 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.651 13.732 7.412 1.00 0.00 H new ATOM 450 N GLY A 29 5.049 13.808 9.714 1.00 0.00 N ATOM 451 CA GLY A 29 3.940 14.725 9.527 1.00 0.00 C ATOM 452 C GLY A 29 3.062 14.686 10.776 1.00 0.00 C ATOM 453 O GLY A 29 3.514 14.252 11.837 1.00 0.00 O ATOM 0 H GLY A 29 5.513 13.905 10.617 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.309 15.736 9.355 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.360 14.444 8.648 1.00 0.00 H new ATOM 457 N PRO A 30 1.807 15.133 10.670 1.00 0.00 N ATOM 458 CA PRO A 30 0.847 15.038 11.751 1.00 0.00 C ATOM 459 C PRO A 30 0.445 13.574 11.919 1.00 0.00 C ATOM 460 O PRO A 30 0.680 12.752 11.034 1.00 0.00 O ATOM 461 CB PRO A 30 -0.334 15.901 11.319 1.00 0.00 C ATOM 462 CG PRO A 30 -0.270 15.824 9.794 1.00 0.00 C ATOM 463 CD PRO A 30 1.227 15.743 9.495 1.00 0.00 C ATOM 0 HA PRO A 30 1.238 15.379 12.710 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.278 15.516 11.704 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.238 16.926 11.677 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.801 14.951 9.415 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.724 16.700 9.330 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.420 15.146 8.604 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.648 16.732 9.314 1.00 0.00 H new ATOM 471 N VAL A 31 -0.163 13.242 13.060 1.00 0.00 N ATOM 472 CA VAL A 31 -0.529 11.869 13.377 1.00 0.00 C ATOM 473 C VAL A 31 -1.689 11.372 12.509 1.00 0.00 C ATOM 474 O VAL A 31 -2.103 10.224 12.636 1.00 0.00 O ATOM 475 CB VAL A 31 -0.835 11.750 14.876 1.00 0.00 C ATOM 476 CG1 VAL A 31 -0.951 10.286 15.307 1.00 0.00 C ATOM 477 CG2 VAL A 31 0.310 12.361 15.686 1.00 0.00 C ATOM 0 H VAL A 31 -0.412 13.917 13.783 1.00 0.00 H new ATOM 0 HA VAL A 31 0.316 11.221 13.146 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.777 12.268 15.055 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.168 10.237 16.374 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.756 9.806 14.751 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.012 9.771 15.104 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.089 12.275 16.750 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.236 11.831 15.463 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.421 13.413 15.423 1.00 0.00 H new ATOM 487 N HIS A 32 -2.224 12.217 11.626 1.00 0.00 N ATOM 488 CA HIS A 32 -3.372 11.842 10.816 1.00 0.00 C ATOM 489 C HIS A 32 -3.131 12.047 9.321 1.00 0.00 C ATOM 490 O HIS A 32 -3.958 11.638 8.507 1.00 0.00 O ATOM 491 CB HIS A 32 -4.609 12.582 11.328 1.00 0.00 C ATOM 492 CG HIS A 32 -4.502 14.081 11.212 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.271 14.962 12.275 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.617 14.795 10.052 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.254 16.187 11.724 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.456 16.116 10.394 1.00 0.00 N ATOM 0 H HIS A 32 -1.878 13.162 11.458 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.541 10.770 10.922 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.482 12.244 10.770 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.775 12.317 12.372 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.798 14.400 9.064 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.099 17.104 12.273 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.485 16.907 9.751 1.00 0.00 H new ATOM 504 N ALA A 33 -2.011 12.674 8.947 1.00 0.00 N ATOM 505 CA ALA A 33 -1.576 12.713 7.558 1.00 0.00 C ATOM 506 C ALA A 33 -0.072 12.433 7.486 1.00 0.00 C ATOM 507 O ALA A 33 0.724 13.344 7.257 1.00 0.00 O ATOM 508 CB ALA A 33 -1.948 14.058 6.930 1.00 0.00 C ATOM 0 H ALA A 33 -1.391 13.161 9.594 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.085 11.939 6.984 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.619 14.078 5.891 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.029 14.192 6.971 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.462 14.863 7.480 1.00 0.00 H new ATOM 514 N PRO A 34 0.325 11.172 7.678 1.00 0.00 N ATOM 515 CA PRO A 34 1.706 10.726 7.630 1.00 0.00 C ATOM 516 C PRO A 34 2.210 10.640 6.192 1.00 0.00 C ATOM 517 O PRO A 34 1.502 10.136 5.324 1.00 0.00 O ATOM 518 CB PRO A 34 1.696 9.343 8.274 1.00 0.00 C ATOM 519 CG PRO A 34 0.306 8.809 7.945 1.00 0.00 C ATOM 520 CD PRO A 34 -0.565 10.063 7.973 1.00 0.00 C ATOM 0 HA PRO A 34 2.370 11.420 8.145 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.479 8.704 7.865 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.860 9.400 9.350 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.282 8.324 6.969 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.026 8.072 8.676 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.366 9.999 7.237 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.037 10.189 8.947 1.00 0.00 H new ATOM 528 N LEU A 35 3.425 11.135 5.933 1.00 0.00 N ATOM 529 CA LEU A 35 3.994 11.052 4.592 1.00 0.00 C ATOM 530 C LEU A 35 5.057 9.967 4.502 1.00 0.00 C ATOM 531 O LEU A 35 6.048 9.972 5.236 1.00 0.00 O ATOM 532 CB LEU A 35 4.573 12.412 4.182 1.00 0.00 C ATOM 533 CG LEU A 35 5.075 12.501 2.734 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.452 11.880 2.543 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.085 11.879 1.762 1.00 0.00 C ATOM 0 H LEU A 35 4.022 11.589 6.624 1.00 0.00 H new ATOM 0 HA LEU A 35 3.195 10.783 3.901 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.808 13.174 4.332 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.399 12.654 4.851 1.00 0.00 H new ATOM 0 HG LEU A 35 5.165 13.565 2.517 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.752 11.974 1.499 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.174 12.395 3.176 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.417 10.826 2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.473 11.960 0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.940 10.828 2.013 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.131 12.403 1.829 1.00 0.00 H new ATOM 547 N PHE A 36 4.803 9.041 3.572 1.00 0.00 N ATOM 548 CA PHE A 36 5.653 7.917 3.242 1.00 0.00 C ATOM 549 C PHE A 36 6.128 8.078 1.809 1.00 0.00 C ATOM 550 O PHE A 36 5.342 8.419 0.926 1.00 0.00 O ATOM 551 CB PHE A 36 4.868 6.608 3.327 1.00 0.00 C ATOM 552 CG PHE A 36 4.562 6.095 4.710 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.492 6.636 5.432 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.341 5.070 5.267 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.185 6.144 6.704 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.035 4.581 6.545 1.00 0.00 C ATOM 557 CZ PHE A 36 3.954 5.113 7.259 1.00 0.00 C ATOM 0 H PHE A 36 3.954 9.066 3.007 1.00 0.00 H new ATOM 0 HA PHE A 36 6.488 7.889 3.942 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.925 6.741 2.796 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.428 5.839 2.794 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.903 7.435 5.006 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.173 4.659 4.714 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.356 6.558 7.258 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.633 3.794 6.979 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.713 4.728 8.239 1.00 0.00 H new ATOM 567 N VAL A 37 7.413 7.834 1.564 1.00 0.00 N ATOM 568 CA VAL A 37 7.932 7.861 0.206 1.00 0.00 C ATOM 569 C VAL A 37 8.655 6.559 -0.077 1.00 0.00 C ATOM 570 O VAL A 37 9.643 6.227 0.567 1.00 0.00 O ATOM 571 CB VAL A 37 8.823 9.083 -0.054 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.955 10.299 -0.310 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.688 9.497 1.115 1.00 0.00 C ATOM 0 H VAL A 37 8.105 7.618 2.282 1.00 0.00 H new ATOM 0 HA VAL A 37 7.094 7.958 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 37 9.452 8.780 -0.891 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.589 11.166 -0.494 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.324 10.119 -1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.327 10.487 0.561 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.282 10.368 0.838 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.054 9.746 1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.352 8.676 1.385 1.00 0.00 H new ATOM 583 N MET A 38 8.146 5.815 -1.058 1.00 0.00 N ATOM 584 CA MET A 38 8.714 4.526 -1.403 1.00 0.00 C ATOM 585 C MET A 38 9.493 4.714 -2.685 1.00 0.00 C ATOM 586 O MET A 38 9.011 5.359 -3.617 1.00 0.00 O ATOM 587 CB MET A 38 7.600 3.504 -1.615 1.00 0.00 C ATOM 588 CG MET A 38 6.972 3.221 -0.259 1.00 0.00 C ATOM 589 SD MET A 38 5.823 1.828 -0.205 1.00 0.00 S ATOM 590 CE MET A 38 6.903 0.640 0.625 1.00 0.00 C ATOM 0 H MET A 38 7.342 6.088 -1.624 1.00 0.00 H new ATOM 0 HA MET A 38 9.360 4.160 -0.605 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.854 3.889 -2.310 1.00 0.00 H new ATOM 0 HB3 MET A 38 7.999 2.588 -2.051 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.771 3.038 0.460 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.445 4.116 0.071 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.406 -0.329 0.677 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.833 0.542 0.066 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.122 0.990 1.634 1.00 0.00 H new ATOM 600 N SER A 39 10.699 4.156 -2.739 1.00 0.00 N ATOM 601 CA SER A 39 11.541 4.310 -3.898 1.00 0.00 C ATOM 602 C SER A 39 11.954 2.939 -4.407 1.00 0.00 C ATOM 603 O SER A 39 12.328 2.056 -3.638 1.00 0.00 O ATOM 604 CB SER A 39 12.709 5.240 -3.580 1.00 0.00 C ATOM 605 OG SER A 39 13.691 4.582 -2.814 1.00 0.00 O ATOM 0 H SER A 39 11.105 3.596 -1.990 1.00 0.00 H new ATOM 0 HA SER A 39 10.998 4.790 -4.712 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.151 5.603 -4.508 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.345 6.112 -3.037 1.00 0.00 H new ATOM 0 HG SER A 39 14.428 5.200 -2.626 1.00 0.00 H new ATOM 611 N VAL A 40 11.877 2.771 -5.723 1.00 0.00 N ATOM 612 CA VAL A 40 12.166 1.500 -6.370 1.00 0.00 C ATOM 613 C VAL A 40 13.455 1.604 -7.178 1.00 0.00 C ATOM 614 O VAL A 40 13.661 2.584 -7.889 1.00 0.00 O ATOM 615 CB VAL A 40 10.972 1.072 -7.223 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.619 2.115 -8.280 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.280 -0.252 -7.917 1.00 0.00 C ATOM 0 H VAL A 40 11.612 3.514 -6.370 1.00 0.00 H new ATOM 0 HA VAL A 40 12.323 0.727 -5.618 1.00 0.00 H new ATOM 0 HB VAL A 40 10.118 0.963 -6.554 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.765 1.768 -8.862 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.367 3.057 -7.792 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.472 2.266 -8.942 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.426 -0.552 -8.524 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.155 -0.133 -8.556 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.480 -1.018 -7.168 1.00 0.00 H new ATOM 627 N GLU A 41 14.308 0.584 -7.053 1.00 0.00 N ATOM 628 CA GLU A 41 15.621 0.546 -7.670 1.00 0.00 C ATOM 629 C GLU A 41 15.702 -0.570 -8.706 1.00 0.00 C ATOM 630 O GLU A 41 15.497 -1.745 -8.389 1.00 0.00 O ATOM 631 CB GLU A 41 16.681 0.337 -6.585 1.00 0.00 C ATOM 632 CG GLU A 41 18.080 0.236 -7.194 1.00 0.00 C ATOM 633 CD GLU A 41 19.141 0.083 -6.105 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.598 1.129 -5.592 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.489 -1.077 -5.794 1.00 0.00 O ATOM 0 H GLU A 41 14.094 -0.251 -6.508 1.00 0.00 H new ATOM 0 HA GLU A 41 15.800 1.492 -8.181 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.648 1.165 -5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.458 -0.571 -6.025 1.00 0.00 H new ATOM 0 HG2 GLU A 41 18.125 -0.616 -7.873 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.288 1.127 -7.787 1.00 0.00 H new ATOM 642 N VAL A 42 16.007 -0.162 -9.942 1.00 0.00 N ATOM 643 CA VAL A 42 16.243 -1.041 -11.078 1.00 0.00 C ATOM 644 C VAL A 42 17.465 -0.558 -11.857 1.00 0.00 C ATOM 645 O VAL A 42 17.581 0.641 -12.100 1.00 0.00 O ATOM 646 CB VAL A 42 15.044 -1.018 -12.022 1.00 0.00 C ATOM 647 CG1 VAL A 42 15.131 -2.179 -13.010 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.735 -1.124 -11.251 1.00 0.00 C ATOM 0 H VAL A 42 16.098 0.825 -10.181 1.00 0.00 H new ATOM 0 HA VAL A 42 16.403 -2.052 -10.702 1.00 0.00 H new ATOM 0 HB VAL A 42 15.063 -0.069 -12.558 1.00 0.00 H new ATOM 0 HG11 VAL A 42 14.271 -2.153 -13.679 1.00 0.00 H new ATOM 0 HG12 VAL A 42 16.047 -2.092 -13.594 1.00 0.00 H new ATOM 0 HG13 VAL A 42 15.137 -3.122 -12.464 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.899 -1.105 -11.950 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.718 -2.058 -10.690 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.650 -0.285 -10.561 1.00 0.00 H new ATOM 658 N ASN A 43 18.372 -1.455 -12.253 1.00 0.00 N ATOM 659 CA ASN A 43 19.551 -1.108 -13.047 1.00 0.00 C ATOM 660 C ASN A 43 20.390 0.040 -12.460 1.00 0.00 C ATOM 661 O ASN A 43 21.229 0.605 -13.155 1.00 0.00 O ATOM 662 CB ASN A 43 19.105 -0.785 -14.481 1.00 0.00 C ATOM 663 CG ASN A 43 20.239 -0.915 -15.492 1.00 0.00 C ATOM 664 OD1 ASN A 43 21.295 -1.473 -15.203 1.00 0.00 O ATOM 665 ND2 ASN A 43 20.020 -0.395 -16.696 1.00 0.00 N ATOM 0 H ASN A 43 18.307 -2.448 -12.030 1.00 0.00 H new ATOM 0 HA ASN A 43 20.214 -1.973 -13.036 1.00 0.00 H new ATOM 0 HB2 ASN A 43 18.293 -1.454 -14.764 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.708 0.230 -14.514 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.741 -0.452 -17.415 1.00 0.00 H new ATOM 0 HD22 ASN A 43 19.131 0.061 -16.901 1.00 0.00 H new ATOM 672 N GLY A 44 20.181 0.396 -11.187 1.00 0.00 N ATOM 673 CA GLY A 44 20.913 1.478 -10.540 1.00 0.00 C ATOM 674 C GLY A 44 20.185 2.814 -10.628 1.00 0.00 C ATOM 675 O GLY A 44 20.725 3.840 -10.220 1.00 0.00 O ATOM 0 H GLY A 44 19.499 -0.061 -10.581 1.00 0.00 H new ATOM 0 HA2 GLY A 44 21.076 1.226 -9.492 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.896 1.573 -11.001 1.00 0.00 H new ATOM 679 N GLN A 45 18.959 2.799 -11.155 1.00 0.00 N ATOM 680 CA GLN A 45 18.111 3.966 -11.208 1.00 0.00 C ATOM 681 C GLN A 45 17.052 3.797 -10.136 1.00 0.00 C ATOM 682 O GLN A 45 16.462 2.728 -10.002 1.00 0.00 O ATOM 683 CB GLN A 45 17.447 4.068 -12.578 1.00 0.00 C ATOM 684 CG GLN A 45 18.431 4.660 -13.579 1.00 0.00 C ATOM 685 CD GLN A 45 17.874 4.698 -14.998 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.722 4.350 -15.240 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.696 5.124 -15.955 1.00 0.00 N ATOM 0 H GLN A 45 18.534 1.964 -11.557 1.00 0.00 H new ATOM 0 HA GLN A 45 18.692 4.874 -11.044 1.00 0.00 H new ATOM 0 HB2 GLN A 45 17.123 3.082 -12.911 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.556 4.692 -12.516 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.694 5.671 -13.269 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.350 4.074 -13.569 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.648 5.406 -15.721 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.374 5.168 -16.922 1.00 0.00 H new ATOM 696 N VAL A 46 16.819 4.863 -9.376 1.00 0.00 N ATOM 697 CA VAL A 46 15.896 4.816 -8.262 1.00 0.00 C ATOM 698 C VAL A 46 14.872 5.925 -8.435 1.00 0.00 C ATOM 699 O VAL A 46 15.231 7.073 -8.691 1.00 0.00 O ATOM 700 CB VAL A 46 16.658 4.936 -6.938 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.702 4.712 -5.769 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.779 3.906 -6.852 1.00 0.00 C ATOM 0 H VAL A 46 17.262 5.771 -9.518 1.00 0.00 H new ATOM 0 HA VAL A 46 15.372 3.860 -8.240 1.00 0.00 H new ATOM 0 HB VAL A 46 17.089 5.936 -6.891 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.249 4.798 -4.830 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.910 5.461 -5.798 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.263 3.717 -5.843 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.302 4.016 -5.902 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.358 2.903 -6.921 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.480 4.062 -7.672 1.00 0.00 H new ATOM 712 N PHE A 47 13.595 5.567 -8.292 1.00 0.00 N ATOM 713 CA PHE A 47 12.495 6.499 -8.462 1.00 0.00 C ATOM 714 C PHE A 47 11.607 6.450 -7.230 1.00 0.00 C ATOM 715 O PHE A 47 11.290 5.374 -6.735 1.00 0.00 O ATOM 716 CB PHE A 47 11.732 6.148 -9.735 1.00 0.00 C ATOM 717 CG PHE A 47 12.468 6.566 -10.988 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.498 5.768 -11.516 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.119 7.765 -11.621 1.00 0.00 C ATOM 720 CE1 PHE A 47 14.168 6.172 -12.676 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.809 8.180 -12.765 1.00 0.00 C ATOM 722 CZ PHE A 47 13.837 7.387 -13.289 1.00 0.00 C ATOM 0 H PHE A 47 13.301 4.620 -8.055 1.00 0.00 H new ATOM 0 HA PHE A 47 12.864 7.519 -8.567 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.555 5.073 -9.763 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.755 6.631 -9.714 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.772 4.845 -11.027 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.316 8.370 -11.226 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.941 5.547 -13.099 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.549 9.112 -13.244 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.375 7.713 -14.167 1.00 0.00 H new ATOM 732 N GLU A 48 11.218 7.631 -6.749 1.00 0.00 N ATOM 733 CA GLU A 48 10.574 7.804 -5.457 1.00 0.00 C ATOM 734 C GLU A 48 9.159 8.354 -5.632 1.00 0.00 C ATOM 735 O GLU A 48 8.937 9.278 -6.414 1.00 0.00 O ATOM 736 CB GLU A 48 11.436 8.763 -4.637 1.00 0.00 C ATOM 737 CG GLU A 48 10.998 8.790 -3.176 1.00 0.00 C ATOM 738 CD GLU A 48 11.660 9.949 -2.433 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.836 9.791 -2.039 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.982 10.988 -2.264 1.00 0.00 O1- ATOM 0 H GLU A 48 11.346 8.505 -7.258 1.00 0.00 H new ATOM 0 HA GLU A 48 10.485 6.847 -4.943 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.481 8.460 -4.700 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.369 9.766 -5.058 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.914 8.887 -3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.260 7.847 -2.696 1.00 0.00 H new ATOM 747 N GLY A 49 8.202 7.783 -4.898 1.00 0.00 N ATOM 748 CA GLY A 49 6.808 8.203 -4.956 1.00 0.00 C ATOM 749 C GLY A 49 6.300 8.535 -3.558 1.00 0.00 C ATOM 750 O GLY A 49 6.557 7.782 -2.621 1.00 0.00 O ATOM 0 H GLY A 49 8.376 7.017 -4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.710 9.075 -5.603 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.200 7.411 -5.393 1.00 0.00 H new ATOM 754 N SER A 50 5.584 9.661 -3.421 1.00 0.00 N ATOM 755 CA SER A 50 5.123 10.166 -2.131 1.00 0.00 C ATOM 756 C SER A 50 3.622 9.986 -1.973 1.00 0.00 C ATOM 757 O SER A 50 2.832 10.571 -2.712 1.00 0.00 O ATOM 758 CB SER A 50 5.508 11.642 -1.977 1.00 0.00 C ATOM 759 OG SER A 50 4.887 12.428 -2.974 1.00 0.00 O ATOM 0 H SER A 50 5.310 10.246 -4.210 1.00 0.00 H new ATOM 0 HA SER A 50 5.610 9.589 -1.345 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.213 11.999 -0.990 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.591 11.749 -2.044 1.00 0.00 H new ATOM 0 HG SER A 50 4.081 11.972 -3.295 1.00 0.00 H new ATOM 765 N GLY A 51 3.236 9.166 -0.995 1.00 0.00 N ATOM 766 CA GLY A 51 1.841 8.926 -0.685 1.00 0.00 C ATOM 767 C GLY A 51 1.579 8.948 0.817 1.00 0.00 C ATOM 768 O GLY A 51 2.485 8.685 1.611 1.00 0.00 O ATOM 0 H GLY A 51 3.887 8.653 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.226 9.683 -1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.540 7.961 -1.092 1.00 0.00 H new ATOM 772 N PRO A 52 0.340 9.263 1.207 1.00 0.00 N ATOM 773 CA PRO A 52 -0.119 9.010 2.555 1.00 0.00 C ATOM 774 C PRO A 52 -0.309 7.499 2.638 1.00 0.00 C ATOM 775 O PRO A 52 -1.012 6.922 1.811 1.00 0.00 O ATOM 776 CB PRO A 52 -1.437 9.772 2.679 1.00 0.00 C ATOM 777 CG PRO A 52 -1.968 9.809 1.244 1.00 0.00 C ATOM 778 CD PRO A 52 -0.700 9.853 0.390 1.00 0.00 C ATOM 0 HA PRO A 52 0.552 9.328 3.353 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.131 9.266 3.350 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.284 10.776 3.076 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.573 8.931 1.018 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.597 10.682 1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.833 9.297 -0.538 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.448 10.877 0.114 1.00 0.00 H new ATOM 786 N THR A 53 0.316 6.859 3.630 1.00 0.00 N ATOM 787 CA THR A 53 0.386 5.401 3.718 1.00 0.00 C ATOM 788 C THR A 53 1.151 4.810 2.525 1.00 0.00 C ATOM 789 O THR A 53 1.309 5.439 1.479 1.00 0.00 O ATOM 790 CB THR A 53 -1.023 4.831 3.933 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.448 5.199 5.220 1.00 0.00 O ATOM 792 CG2 THR A 53 -1.093 3.311 3.812 1.00 0.00 C ATOM 0 H THR A 53 0.788 7.340 4.396 1.00 0.00 H new ATOM 0 HA THR A 53 0.970 5.100 4.588 1.00 0.00 H new ATOM 0 HB THR A 53 -1.663 5.238 3.150 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.348 4.847 5.380 1.00 0.00 H new ATOM 0 HG21 THR A 53 -2.118 2.980 3.976 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.769 3.010 2.816 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.441 2.856 4.558 1.00 0.00 H new ATOM 800 N LYS A 54 1.634 3.576 2.692 1.00 0.00 N ATOM 801 CA LYS A 54 2.574 2.931 1.783 1.00 0.00 C ATOM 802 C LYS A 54 2.003 2.598 0.401 1.00 0.00 C ATOM 803 O LYS A 54 2.767 2.527 -0.559 1.00 0.00 O ATOM 804 CB LYS A 54 3.054 1.634 2.443 1.00 0.00 C ATOM 805 CG LYS A 54 3.540 1.863 3.878 1.00 0.00 C ATOM 806 CD LYS A 54 3.937 0.530 4.515 1.00 0.00 C ATOM 807 CE LYS A 54 4.231 0.715 6.005 1.00 0.00 C ATOM 808 NZ LYS A 54 3.018 1.092 6.759 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.374 2.987 3.483 1.00 0.00 H new ATOM 0 HA LYS A 54 3.381 3.643 1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.241 0.908 2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.862 1.204 1.851 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.392 2.543 3.878 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.754 2.336 4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.134 -0.196 4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.816 0.127 4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.640 -0.209 6.413 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.993 1.484 6.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.164 0.899 7.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.827 2.105 6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.208 0.538 6.414 1.00 0.00 H new ATOM 822 N LYS A 55 0.686 2.399 0.282 1.00 0.00 N ATOM 823 CA LYS A 55 0.068 1.882 -0.937 1.00 0.00 C ATOM 824 C LYS A 55 0.420 2.744 -2.145 1.00 0.00 C ATOM 825 O LYS A 55 1.158 2.331 -3.038 1.00 0.00 O ATOM 826 CB LYS A 55 -1.444 1.785 -0.732 1.00 0.00 C ATOM 827 CG LYS A 55 -2.117 1.224 -1.988 1.00 0.00 C ATOM 828 CD LYS A 55 -3.627 1.293 -1.806 1.00 0.00 C ATOM 829 CE LYS A 55 -4.336 0.892 -3.099 1.00 0.00 C ATOM 830 NZ LYS A 55 -5.794 1.079 -2.986 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.021 2.593 1.030 1.00 0.00 H new ATOM 0 HA LYS A 55 0.459 0.885 -1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.661 1.144 0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.850 2.770 -0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.816 1.796 -2.865 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.804 0.194 -2.156 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.933 0.632 -0.995 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.920 2.303 -1.521 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -3.953 1.488 -3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.117 -0.151 -3.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.250 0.799 -3.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.160 0.491 -2.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.002 2.079 -2.790 1.00 0.00 H new ATOM 844 N LYS A 56 -0.132 3.959 -2.149 1.00 0.00 N ATOM 845 CA LYS A 56 0.033 4.948 -3.202 1.00 0.00 C ATOM 846 C LYS A 56 1.509 5.244 -3.459 1.00 0.00 C ATOM 847 O LYS A 56 1.912 5.414 -4.607 1.00 0.00 O ATOM 848 CB LYS A 56 -0.740 6.192 -2.745 1.00 0.00 C ATOM 849 CG LYS A 56 -1.263 7.092 -3.874 1.00 0.00 C ATOM 850 CD LYS A 56 -0.228 7.560 -4.899 1.00 0.00 C ATOM 851 CE LYS A 56 0.882 8.403 -4.264 1.00 0.00 C ATOM 852 NZ LYS A 56 0.386 9.734 -3.859 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.727 4.288 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.356 4.586 -4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.586 5.871 -2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.092 6.786 -2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.051 6.555 -4.403 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.723 7.972 -3.425 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.214 6.692 -5.388 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.726 8.143 -5.674 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.283 7.883 -3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.702 8.519 -4.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.158 10.273 -3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.042 10.246 -4.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.392 9.622 -3.178 1.00 0.00 H new ATOM 866 N ALA A 57 2.324 5.307 -2.403 1.00 0.00 N ATOM 867 CA ALA A 57 3.744 5.579 -2.545 1.00 0.00 C ATOM 868 C ALA A 57 4.391 4.578 -3.501 1.00 0.00 C ATOM 869 O ALA A 57 4.931 4.967 -4.538 1.00 0.00 O ATOM 870 CB ALA A 57 4.389 5.546 -1.161 1.00 0.00 C ATOM 0 H ALA A 57 2.017 5.172 -1.440 1.00 0.00 H new ATOM 0 HA ALA A 57 3.895 6.568 -2.978 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.456 5.749 -1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.929 6.304 -0.527 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.243 4.562 -0.715 1.00 0.00 H new ATOM 876 N LYS A 58 4.333 3.287 -3.156 1.00 0.00 N ATOM 877 CA LYS A 58 4.804 2.203 -4.011 1.00 0.00 C ATOM 878 C LYS A 58 4.151 2.214 -5.397 1.00 0.00 C ATOM 879 O LYS A 58 4.836 1.989 -6.397 1.00 0.00 O ATOM 880 CB LYS A 58 4.634 0.876 -3.259 1.00 0.00 C ATOM 881 CG LYS A 58 4.263 -0.309 -4.147 1.00 0.00 C ATOM 882 CD LYS A 58 3.986 -1.524 -3.258 1.00 0.00 C ATOM 883 CE LYS A 58 3.286 -2.614 -4.068 1.00 0.00 C ATOM 884 NZ LYS A 58 1.879 -2.253 -4.316 1.00 0.00 N1+ ATOM 0 H LYS A 58 3.953 2.967 -2.265 1.00 0.00 H new ATOM 0 HA LYS A 58 5.864 2.344 -4.222 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.563 0.647 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.863 1.000 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.384 -0.071 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.073 -0.527 -4.843 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.921 -1.907 -2.849 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.364 -1.232 -2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.803 -2.758 -5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.335 -3.561 -3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.389 -3.054 -4.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.416 -2.023 -3.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.838 -1.427 -4.947 1.00 0.00 H new ATOM 898 N LEU A 59 2.841 2.470 -5.459 1.00 0.00 N ATOM 899 CA LEU A 59 2.099 2.542 -6.716 1.00 0.00 C ATOM 900 C LEU A 59 2.723 3.556 -7.669 1.00 0.00 C ATOM 901 O LEU A 59 3.221 3.213 -8.739 1.00 0.00 O ATOM 902 CB LEU A 59 0.639 2.881 -6.385 1.00 0.00 C ATOM 903 CG LEU A 59 -0.317 2.917 -7.586 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.223 4.208 -8.392 1.00 0.00 C ATOM 905 CD2 LEU A 59 -0.037 1.756 -8.523 1.00 0.00 C ATOM 0 H LEU A 59 2.265 2.634 -4.633 1.00 0.00 H new ATOM 0 HA LEU A 59 2.138 1.583 -7.233 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.267 2.149 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.612 3.853 -5.892 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.321 2.850 -7.166 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.924 4.168 -9.226 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.468 5.055 -7.752 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.791 4.324 -8.776 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.724 1.797 -9.369 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.989 1.820 -8.885 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.175 0.816 -7.989 1.00 0.00 H new ATOM 917 N HIS A 60 2.695 4.827 -7.273 1.00 0.00 N ATOM 918 CA HIS A 60 3.235 5.909 -8.075 1.00 0.00 C ATOM 919 C HIS A 60 4.700 5.655 -8.429 1.00 0.00 C ATOM 920 O HIS A 60 5.113 5.914 -9.559 1.00 0.00 O ATOM 921 CB HIS A 60 3.055 7.229 -7.323 1.00 0.00 C ATOM 922 CG HIS A 60 2.927 8.439 -8.211 1.00 0.00 C ATOM 923 ND1 HIS A 60 2.806 9.756 -7.757 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.899 8.431 -9.576 1.00 0.00 C ATOM 925 CE1 HIS A 60 2.689 10.507 -8.867 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.744 9.739 -9.969 1.00 0.00 N ATOM 0 H HIS A 60 2.295 5.130 -6.385 1.00 0.00 H new ATOM 0 HA HIS A 60 2.691 5.966 -9.018 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.166 7.158 -6.696 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.905 7.372 -6.656 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.982 7.568 -10.220 1.00 0.00 H new ATOM 0 HE1 HIS A 60 2.568 11.580 -8.872 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.681 10.070 -10.932 1.00 0.00 H new ATOM 934 N ALA A 61 5.484 5.157 -7.471 1.00 0.00 N ATOM 935 CA ALA A 61 6.866 4.777 -7.716 1.00 0.00 C ATOM 936 C ALA A 61 6.958 3.772 -8.863 1.00 0.00 C ATOM 937 O ALA A 61 7.793 3.925 -9.751 1.00 0.00 O ATOM 938 CB ALA A 61 7.485 4.222 -6.432 1.00 0.00 C ATOM 0 H ALA A 61 5.176 5.008 -6.510 1.00 0.00 H new ATOM 0 HA ALA A 61 7.431 5.660 -8.015 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.521 3.939 -6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.453 4.984 -5.654 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.923 3.347 -6.106 1.00 0.00 H new ATOM 944 N ALA A 62 6.099 2.741 -8.844 1.00 0.00 N ATOM 945 CA ALA A 62 6.042 1.737 -9.894 1.00 0.00 C ATOM 946 C ALA A 62 5.830 2.391 -11.252 1.00 0.00 C ATOM 947 O ALA A 62 6.563 2.118 -12.194 1.00 0.00 O ATOM 948 CB ALA A 62 4.921 0.739 -9.614 1.00 0.00 C ATOM 0 H ALA A 62 5.426 2.588 -8.093 1.00 0.00 H new ATOM 0 HA ALA A 62 6.993 1.205 -9.909 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.891 -0.006 -10.409 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.104 0.245 -8.660 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.967 1.265 -9.573 1.00 0.00 H new ATOM 954 N GLU A 63 4.815 3.257 -11.343 1.00 0.00 N ATOM 955 CA GLU A 63 4.476 3.972 -12.568 1.00 0.00 C ATOM 956 C GLU A 63 5.678 4.748 -13.114 1.00 0.00 C ATOM 957 O GLU A 63 6.041 4.619 -14.289 1.00 0.00 O ATOM 958 CB GLU A 63 3.315 4.920 -12.258 1.00 0.00 C ATOM 959 CG GLU A 63 2.043 4.150 -11.896 1.00 0.00 C ATOM 960 CD GLU A 63 1.235 3.807 -13.149 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.862 3.405 -14.153 1.00 0.00 O ATOM 962 OE2 GLU A 63 -0.006 3.951 -13.093 1.00 0.00 O1- ATOM 0 H GLU A 63 4.203 3.480 -10.558 1.00 0.00 H new ATOM 0 HA GLU A 63 4.185 3.258 -13.338 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.591 5.577 -11.433 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.123 5.556 -13.122 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.306 3.234 -11.367 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.433 4.746 -11.218 1.00 0.00 H new ATOM 969 N LYS A 64 6.285 5.562 -12.244 1.00 0.00 N ATOM 970 CA LYS A 64 7.463 6.349 -12.585 1.00 0.00 C ATOM 971 C LYS A 64 8.564 5.452 -13.119 1.00 0.00 C ATOM 972 O LYS A 64 8.959 5.559 -14.279 1.00 0.00 O ATOM 973 CB LYS A 64 8.000 7.078 -11.350 1.00 0.00 C ATOM 974 CG LYS A 64 7.185 8.308 -10.968 1.00 0.00 C ATOM 975 CD LYS A 64 7.843 8.933 -9.737 1.00 0.00 C ATOM 976 CE LYS A 64 7.165 10.241 -9.341 1.00 0.00 C ATOM 977 NZ LYS A 64 5.791 10.011 -8.865 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.969 5.690 -11.283 1.00 0.00 H new ATOM 0 HA LYS A 64 7.167 7.072 -13.345 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.016 6.386 -10.508 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.031 7.378 -11.535 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.159 9.021 -11.792 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.153 8.032 -10.752 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.797 8.232 -8.904 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.898 9.117 -9.941 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.745 10.731 -8.559 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.147 10.917 -10.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 5.479 10.826 -8.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.157 9.892 -9.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.766 9.153 -8.278 1.00 0.00 H new ATOM 991 N ALA A 65 9.051 4.563 -12.251 1.00 0.00 N ATOM 992 CA ALA A 65 10.129 3.653 -12.573 1.00 0.00 C ATOM 993 C ALA A 65 9.814 2.818 -13.805 1.00 0.00 C ATOM 994 O ALA A 65 10.724 2.518 -14.565 1.00 0.00 O ATOM 995 CB ALA A 65 10.422 2.776 -11.368 1.00 0.00 C ATOM 0 H ALA A 65 8.699 4.461 -11.299 1.00 0.00 H new ATOM 0 HA ALA A 65 11.018 4.236 -12.814 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.234 2.089 -11.607 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.713 3.402 -10.524 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.530 2.207 -11.107 1.00 0.00 H new ATOM 1001 N LEU A 66 8.549 2.442 -14.016 1.00 0.00 N ATOM 1002 CA LEU A 66 8.138 1.715 -15.207 1.00 0.00 C ATOM 1003 C LEU A 66 8.556 2.505 -16.440 1.00 0.00 C ATOM 1004 O LEU A 66 9.414 2.062 -17.202 1.00 0.00 O ATOM 1005 CB LEU A 66 6.621 1.469 -15.140 1.00 0.00 C ATOM 1006 CG LEU A 66 5.910 1.286 -16.488 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.460 0.113 -17.293 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.423 1.055 -16.230 1.00 0.00 C ATOM 0 H LEU A 66 7.788 2.635 -13.365 1.00 0.00 H new ATOM 0 HA LEU A 66 8.625 0.741 -15.267 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.443 0.580 -14.534 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.159 2.308 -14.619 1.00 0.00 H new ATOM 0 HG LEU A 66 6.079 2.189 -17.074 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.919 0.033 -18.236 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.519 0.275 -17.495 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.336 -0.809 -16.724 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.905 0.923 -17.180 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.294 0.161 -15.619 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.007 1.915 -15.706 1.00 0.00 H new ATOM 1020 N ARG A 67 7.947 3.678 -16.632 1.00 0.00 N ATOM 1021 CA ARG A 67 8.198 4.471 -17.823 1.00 0.00 C ATOM 1022 C ARG A 67 9.686 4.754 -17.981 1.00 0.00 C ATOM 1023 O ARG A 67 10.233 4.628 -19.075 1.00 0.00 O ATOM 1024 CB ARG A 67 7.356 5.738 -17.756 1.00 0.00 C ATOM 1025 CG ARG A 67 5.885 5.329 -17.858 1.00 0.00 C ATOM 1026 CD ARG A 67 4.987 6.540 -17.643 1.00 0.00 C ATOM 1027 NE ARG A 67 3.566 6.179 -17.763 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.891 5.424 -16.890 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.479 4.918 -15.808 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.603 5.166 -17.101 1.00 0.00 N ATOM 0 H ARG A 67 7.282 4.092 -15.979 1.00 0.00 H new ATOM 0 HA ARG A 67 7.903 3.917 -18.714 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.541 6.270 -16.823 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.621 6.416 -18.567 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.689 4.891 -18.836 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.660 4.564 -17.115 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.175 6.964 -16.657 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.232 7.311 -18.373 1.00 0.00 H new ATOM 0 HE ARG A 67 3.057 6.531 -18.574 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.466 5.103 -15.630 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.942 4.345 -15.157 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.136 5.544 -17.925 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.083 4.591 -16.439 1.00 0.00 H new ATOM 1044 N SER A 68 10.334 5.138 -16.881 1.00 0.00 N ATOM 1045 CA SER A 68 11.760 5.412 -16.854 1.00 0.00 C ATOM 1046 C SER A 68 12.613 4.215 -17.289 1.00 0.00 C ATOM 1047 O SER A 68 13.370 4.299 -18.253 1.00 0.00 O ATOM 1048 CB SER A 68 12.166 5.888 -15.459 1.00 0.00 C ATOM 1049 OG SER A 68 11.393 7.016 -15.112 1.00 0.00 O ATOM 0 H SER A 68 9.875 5.267 -15.979 1.00 0.00 H new ATOM 0 HA SER A 68 11.951 6.199 -17.583 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.015 5.091 -14.731 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.226 6.139 -15.441 1.00 0.00 H new ATOM 0 HG SER A 68 11.915 7.602 -14.525 1.00 0.00 H new ATOM 1055 N PHE A 69 12.485 3.103 -16.566 1.00 0.00 N ATOM 1056 CA PHE A 69 13.229 1.865 -16.767 1.00 0.00 C ATOM 1057 C PHE A 69 13.095 1.327 -18.188 1.00 0.00 C ATOM 1058 O PHE A 69 14.034 0.731 -18.712 1.00 0.00 O ATOM 1059 CB PHE A 69 12.699 0.846 -15.761 1.00 0.00 C ATOM 1060 CG PHE A 69 13.218 -0.572 -15.842 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.556 -0.880 -16.136 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.304 -1.605 -15.602 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.978 -2.217 -16.099 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.718 -2.940 -15.596 1.00 0.00 C ATOM 1065 CZ PHE A 69 14.062 -3.251 -15.843 1.00 0.00 C ATOM 0 H PHE A 69 11.828 3.040 -15.788 1.00 0.00 H new ATOM 0 HA PHE A 69 14.291 2.057 -16.615 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.913 1.223 -14.761 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.614 0.810 -15.863 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.253 -0.095 -16.388 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.266 -1.367 -15.419 1.00 0.00 H new ATOM 0 HE1 PHE A 69 16.018 -2.454 -16.269 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.006 -3.728 -15.402 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.392 -4.279 -15.837 1.00 0.00 H new ATOM 1075 N VAL A 70 11.936 1.524 -18.823 1.00 0.00 N ATOM 1076 CA VAL A 70 11.744 1.128 -20.213 1.00 0.00 C ATOM 1077 C VAL A 70 12.801 1.757 -21.131 1.00 0.00 C ATOM 1078 O VAL A 70 12.985 1.295 -22.256 1.00 0.00 O ATOM 1079 CB VAL A 70 10.308 1.464 -20.637 1.00 0.00 C ATOM 1080 CG1 VAL A 70 10.099 1.375 -22.150 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.350 0.460 -19.994 1.00 0.00 C ATOM 0 H VAL A 70 11.118 1.956 -18.392 1.00 0.00 H new ATOM 0 HA VAL A 70 11.882 0.051 -20.307 1.00 0.00 H new ATOM 0 HB VAL A 70 10.118 2.488 -20.316 1.00 0.00 H new ATOM 0 HG11 VAL A 70 9.065 1.623 -22.390 1.00 0.00 H new ATOM 0 HG12 VAL A 70 10.766 2.076 -22.651 1.00 0.00 H new ATOM 0 HG13 VAL A 70 10.317 0.362 -22.488 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.327 0.692 -20.290 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.604 -0.547 -20.324 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.436 0.519 -18.909 1.00 0.00 H new ATOM 1091 N GLN A 71 13.504 2.794 -20.659 1.00 0.00 N ATOM 1092 CA GLN A 71 14.542 3.465 -21.433 1.00 0.00 C ATOM 1093 C GLN A 71 15.938 2.990 -21.022 1.00 0.00 C ATOM 1094 O GLN A 71 16.917 3.330 -21.683 1.00 0.00 O ATOM 1095 CB GLN A 71 14.419 4.981 -21.249 1.00 0.00 C ATOM 1096 CG GLN A 71 13.025 5.470 -21.644 1.00 0.00 C ATOM 1097 CD GLN A 71 12.870 6.972 -21.416 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.760 7.760 -21.726 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.730 7.383 -20.866 1.00 0.00 N ATOM 0 H GLN A 71 13.365 3.188 -19.728 1.00 0.00 H new ATOM 0 HA GLN A 71 14.405 3.214 -22.485 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.619 5.242 -20.210 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.171 5.487 -21.855 1.00 0.00 H new ATOM 0 HG2 GLN A 71 12.842 5.240 -22.694 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.273 4.934 -21.065 1.00 0.00 H new ATOM 0 HE21 GLN A 71 11.009 6.705 -20.619 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.577 8.376 -20.691 1.00 0.00 H new ATOM 1108 N PHE A 72 16.036 2.206 -19.941 1.00 0.00 N ATOM 1109 CA PHE A 72 17.298 1.634 -19.488 1.00 0.00 C ATOM 1110 C PHE A 72 17.059 0.274 -18.819 1.00 0.00 C ATOM 1111 O PHE A 72 17.312 0.112 -17.623 1.00 0.00 O ATOM 1112 CB PHE A 72 17.989 2.569 -18.491 1.00 0.00 C ATOM 1113 CG PHE A 72 18.091 4.014 -18.926 1.00 0.00 C ATOM 1114 CD1 PHE A 72 17.053 4.907 -18.627 1.00 0.00 C ATOM 1115 CD2 PHE A 72 19.220 4.463 -19.628 1.00 0.00 C ATOM 1116 CE1 PHE A 72 17.149 6.247 -19.025 1.00 0.00 C ATOM 1117 CE2 PHE A 72 19.314 5.803 -20.027 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.276 6.693 -19.726 1.00 0.00 C ATOM 0 H PHE A 72 15.237 1.953 -19.359 1.00 0.00 H new ATOM 0 HA PHE A 72 17.939 1.503 -20.360 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.449 2.528 -17.545 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.994 2.192 -18.301 1.00 0.00 H new ATOM 0 HD1 PHE A 72 16.181 4.563 -18.091 1.00 0.00 H new ATOM 0 HD2 PHE A 72 20.018 3.774 -19.861 1.00 0.00 H new ATOM 0 HE1 PHE A 72 16.352 6.937 -18.791 1.00 0.00 H new ATOM 0 HE2 PHE A 72 20.184 6.148 -20.565 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.345 7.726 -20.035 1.00 0.00 H new ATOM 1128 N PRO A 73 16.572 -0.712 -19.580 1.00 0.00 N ATOM 1129 CA PRO A 73 16.304 -2.051 -19.111 1.00 0.00 C ATOM 1130 C PRO A 73 17.601 -2.816 -18.857 1.00 0.00 C ATOM 1131 O PRO A 73 18.695 -2.311 -19.114 1.00 0.00 O ATOM 1132 CB PRO A 73 15.469 -2.705 -20.204 1.00 0.00 C ATOM 1133 CG PRO A 73 15.964 -2.011 -21.469 1.00 0.00 C ATOM 1134 CD PRO A 73 16.242 -0.591 -20.977 1.00 0.00 C ATOM 0 HA PRO A 73 15.775 -2.048 -18.158 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.629 -3.782 -20.245 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.402 -2.547 -20.047 1.00 0.00 H new ATOM 0 HG2 PRO A 73 16.860 -2.485 -21.868 1.00 0.00 H new ATOM 0 HG3 PRO A 73 15.215 -2.027 -22.261 1.00 0.00 H new ATOM 0 HD2 PRO A 73 17.063 -0.139 -21.534 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.371 0.048 -21.118 1.00 0.00 H new