USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 515 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 Single : B 50 MET CE :methyl -142:sc= 0 (180deg=-0.0289) USER MOD Single : B 53 ASN : amide:sc= 1.23 K(o=1.2,f=-1.4!) USER MOD Single : B 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 61 TYR OH : rot 30:sc= 0 USER MOD Single : B 65 SER OG : rot 180:sc= 0 USER MOD Single : B 67 SER OG : rot 180:sc= 0 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -0.88 K(o=-0.88,f=-0.24) USER MOD Single : B 73 LYS NZ :NH3+ -157:sc= 1.95 (180deg=1.25) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl 177:sc= -0.451 (180deg=-0.518) USER MOD Single : B 78 SER OG : rot 180:sc= -0.48 USER MOD Single : B 84 GLN : amide:sc= -0.229 K(o=-0.23,f=-2.5!) USER MOD Single : B 89 SER OG : rot 37:sc= 1.23 USER MOD Single : B 92 ASN : amide:sc= 0.557 K(o=0.56,f=-9.3!) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 97 LYS NZ :NH3+ -100:sc= 1.71 (180deg=-0.307) USER MOD Single : B 102 GLN : amide:sc= -1.78! C(o=-1.8!,f=-2.2!) USER MOD Single : B 103 SER OG : rot 79:sc= 0.357 USER MOD Single : B 107 THR OG1 : rot 89:sc= 0.0685 USER MOD Single : B 110 ASN : amide:sc= -1.2 K(o=-1.2,f=-0.096) USER MOD Single : B 112 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.205 2.215 13.042 1.00 0.00 N ATOM 72 CA PRO B 48 -3.872 3.136 14.118 1.00 0.00 C ATOM 73 C PRO B 48 -4.816 4.335 14.111 1.00 0.00 C ATOM 74 O PRO B 48 -4.790 5.162 15.022 1.00 0.00 O ATOM 75 CB PRO B 48 -2.424 3.547 13.854 1.00 0.00 C ATOM 76 CG PRO B 48 -2.301 3.458 12.336 1.00 0.00 C ATOM 77 CD PRO B 48 -3.253 2.326 11.952 1.00 0.00 C ATOM 0 HA PRO B 48 -3.980 2.683 15.103 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.221 4.555 14.215 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -1.720 2.881 14.354 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -2.583 4.396 11.857 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.278 3.239 12.031 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -3.760 2.545 11.012 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -2.711 1.391 11.811 1.00 0.00 H new ATOM 85 N VAL B 49 -5.651 4.424 13.074 1.00 0.00 N ATOM 86 CA VAL B 49 -6.646 5.472 12.935 1.00 0.00 C ATOM 87 C VAL B 49 -7.632 5.435 14.096 1.00 0.00 C ATOM 88 O VAL B 49 -7.888 6.463 14.720 1.00 0.00 O ATOM 89 CB VAL B 49 -7.380 5.295 11.601 1.00 0.00 C ATOM 90 CG1 VAL B 49 -8.410 6.407 11.431 1.00 0.00 C ATOM 91 CG2 VAL B 49 -6.391 5.355 10.436 1.00 0.00 C ATOM 0 H VAL B 49 -5.650 3.759 12.301 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.150 6.442 12.949 1.00 0.00 H new ATOM 0 HB VAL B 49 -7.875 4.324 11.604 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -8.930 6.279 10.482 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.130 6.364 12.248 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -7.907 7.374 11.441 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -6.928 5.228 9.496 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -5.886 6.321 10.437 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -5.654 4.559 10.543 1.00 0.00 H new ATOM 101 N MET B 50 -8.193 4.261 14.398 1.00 0.00 N ATOM 102 CA MET B 50 -9.216 4.170 15.428 1.00 0.00 C ATOM 103 C MET B 50 -8.625 4.284 16.829 1.00 0.00 C ATOM 104 O MET B 50 -9.211 4.955 17.673 1.00 0.00 O ATOM 105 CB MET B 50 -9.987 2.860 15.300 1.00 0.00 C ATOM 106 CG MET B 50 -10.625 2.740 13.917 1.00 0.00 C ATOM 107 SD MET B 50 -12.047 1.622 13.879 1.00 0.00 S ATOM 108 CE MET B 50 -13.285 2.743 14.582 1.00 0.00 C ATOM 0 H MET B 50 -7.957 3.376 13.949 1.00 0.00 H new ATOM 0 HA MET B 50 -9.897 5.009 15.281 1.00 0.00 H new ATOM 0 HB2 MET B 50 -9.315 2.019 15.470 1.00 0.00 H new ATOM 0 HB3 MET B 50 -10.759 2.811 16.068 1.00 0.00 H new ATOM 0 HG2 MET B 50 -10.940 3.729 13.583 1.00 0.00 H new ATOM 0 HG3 MET B 50 -9.876 2.388 13.208 1.00 0.00 H new ATOM 0 HE1 MET B 50 -13.950 2.184 15.240 1.00 0.00 H new ATOM 0 HE2 MET B 50 -12.785 3.526 15.151 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.866 3.194 13.778 1.00 0.00 H new ATOM 118 N ILE B 51 -7.479 3.649 17.103 1.00 0.00 N ATOM 119 CA ILE B 51 -6.901 3.754 18.438 1.00 0.00 C ATOM 120 C ILE B 51 -6.607 5.212 18.774 1.00 0.00 C ATOM 121 O ILE B 51 -6.721 5.599 19.932 1.00 0.00 O ATOM 122 CB ILE B 51 -5.651 2.878 18.601 1.00 0.00 C ATOM 123 CG1 ILE B 51 -4.739 2.930 17.379 1.00 0.00 C ATOM 124 CG2 ILE B 51 -6.092 1.444 18.900 1.00 0.00 C ATOM 125 CD1 ILE B 51 -3.413 2.216 17.653 1.00 0.00 C ATOM 0 H ILE B 51 -6.953 3.078 16.442 1.00 0.00 H new ATOM 0 HA ILE B 51 -7.637 3.376 19.148 1.00 0.00 H new ATOM 0 HB ILE B 51 -5.062 3.266 19.432 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.238 2.465 16.529 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -4.548 3.968 17.107 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -5.213 0.810 19.018 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -6.678 1.428 19.819 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -6.700 1.071 18.076 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -2.782 2.268 16.766 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -2.906 2.699 18.488 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -3.606 1.172 17.900 1.00 0.00 H new ATOM 137 N LEU B 52 -6.233 6.028 17.785 1.00 0.00 N ATOM 138 CA LEU B 52 -6.082 7.457 18.003 1.00 0.00 C ATOM 139 C LEU B 52 -7.450 8.036 18.374 1.00 0.00 C ATOM 140 O LEU B 52 -7.613 8.642 19.433 1.00 0.00 O ATOM 141 CB LEU B 52 -5.512 8.091 16.726 1.00 0.00 C ATOM 142 CG LEU B 52 -4.996 9.523 16.916 1.00 0.00 C ATOM 143 CD1 LEU B 52 -4.350 9.977 15.610 1.00 0.00 C ATOM 144 CD2 LEU B 52 -6.105 10.519 17.249 1.00 0.00 C ATOM 0 H LEU B 52 -6.032 5.720 16.834 1.00 0.00 H new ATOM 0 HA LEU B 52 -5.391 7.669 18.819 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -4.697 7.468 16.356 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -6.285 8.093 15.958 1.00 0.00 H new ATOM 0 HG LEU B 52 -4.295 9.505 17.751 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -3.976 10.994 15.724 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -3.523 9.312 15.363 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -5.089 9.950 14.810 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -5.676 11.514 17.371 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -6.834 10.535 16.439 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -6.597 10.220 18.174 1.00 0.00 H new ATOM 156 N ASN B 53 -8.431 7.842 17.489 1.00 0.00 N ATOM 157 CA ASN B 53 -9.793 8.340 17.630 1.00 0.00 C ATOM 158 C ASN B 53 -10.550 7.744 18.826 1.00 0.00 C ATOM 159 O ASN B 53 -11.707 8.101 19.046 1.00 0.00 O ATOM 160 CB ASN B 53 -10.542 8.066 16.322 1.00 0.00 C ATOM 161 CG ASN B 53 -10.220 9.123 15.276 1.00 0.00 C ATOM 162 OD1 ASN B 53 -10.800 10.204 15.281 1.00 0.00 O ATOM 163 ND2 ASN B 53 -9.294 8.827 14.370 1.00 0.00 N ATOM 0 H ASN B 53 -8.290 7.316 16.627 1.00 0.00 H new ATOM 0 HA ASN B 53 -9.738 9.410 17.832 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.271 7.080 15.943 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.616 8.051 16.510 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -9.047 9.508 13.652 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -8.830 7.919 14.393 1.00 0.00 H new ATOM 170 N GLU B 54 -9.930 6.849 19.602 1.00 0.00 N ATOM 171 CA GLU B 54 -10.568 6.251 20.769 1.00 0.00 C ATOM 172 C GLU B 54 -9.784 6.529 22.052 1.00 0.00 C ATOM 173 O GLU B 54 -10.312 6.333 23.145 1.00 0.00 O ATOM 174 CB GLU B 54 -10.710 4.742 20.561 1.00 0.00 C ATOM 175 CG GLU B 54 -11.726 4.422 19.461 1.00 0.00 C ATOM 176 CD GLU B 54 -11.767 2.922 19.153 1.00 0.00 C ATOM 177 OE1 GLU B 54 -11.213 2.138 19.955 1.00 0.00 O ATOM 178 OE2 GLU B 54 -12.360 2.570 18.108 1.00 0.00 O ATOM 0 H GLU B 54 -8.978 6.523 19.437 1.00 0.00 H new ATOM 0 HA GLU B 54 -11.553 6.704 20.881 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -9.741 4.317 20.298 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -11.022 4.272 21.494 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -12.716 4.758 19.770 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -11.470 4.973 18.556 1.00 0.00 H new ATOM 185 N LEU B 55 -8.531 6.982 21.933 1.00 0.00 N ATOM 186 CA LEU B 55 -7.714 7.330 23.086 1.00 0.00 C ATOM 187 C LEU B 55 -7.858 8.817 23.375 1.00 0.00 C ATOM 188 O LEU B 55 -8.137 9.214 24.506 1.00 0.00 O ATOM 189 CB LEU B 55 -6.256 6.985 22.776 1.00 0.00 C ATOM 190 CG LEU B 55 -5.480 6.488 23.994 1.00 0.00 C ATOM 191 CD1 LEU B 55 -4.249 5.737 23.489 1.00 0.00 C ATOM 192 CD2 LEU B 55 -5.047 7.647 24.889 1.00 0.00 C ATOM 0 H LEU B 55 -8.063 7.115 21.037 1.00 0.00 H new ATOM 0 HA LEU B 55 -8.038 6.771 23.964 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -6.228 6.221 22.000 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -5.759 7.867 22.373 1.00 0.00 H new ATOM 0 HG LEU B 55 -6.119 5.836 24.590 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -3.673 5.369 24.338 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -4.564 4.895 22.872 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -3.630 6.410 22.896 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -4.497 7.259 25.746 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -4.407 8.324 24.323 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -5.928 8.187 25.237 1.00 0.00 H new ATOM 204 N ARG B 56 -7.662 9.636 22.338 1.00 0.00 N ATOM 205 CA ARG B 56 -7.783 11.078 22.432 1.00 0.00 C ATOM 206 C ARG B 56 -8.145 11.644 21.059 1.00 0.00 C ATOM 207 O ARG B 56 -7.266 12.110 20.335 1.00 0.00 O ATOM 208 CB ARG B 56 -6.465 11.659 22.960 1.00 0.00 C ATOM 209 CG ARG B 56 -6.512 13.179 23.154 1.00 0.00 C ATOM 210 CD ARG B 56 -7.614 13.583 24.135 1.00 0.00 C ATOM 211 NE ARG B 56 -7.475 14.986 24.544 1.00 0.00 N ATOM 212 CZ ARG B 56 -7.888 16.045 23.842 1.00 0.00 C ATOM 213 NH1 ARG B 56 -8.489 15.902 22.663 1.00 0.00 N ATOM 214 NH2 ARG B 56 -7.699 17.271 24.323 1.00 0.00 N ATOM 0 H ARG B 56 -7.413 9.306 21.406 1.00 0.00 H new ATOM 0 HA ARG B 56 -8.576 11.354 23.127 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -6.221 11.185 23.911 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -5.662 11.412 22.265 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -5.548 13.530 23.523 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -6.682 13.665 22.193 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -8.589 13.432 23.672 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -7.575 12.940 25.014 1.00 0.00 H new ATOM 0 HE ARG B 56 -7.025 15.168 25.441 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -8.642 14.970 22.278 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -8.796 16.725 22.144 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -7.240 17.400 25.225 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -8.013 18.082 23.790 1.00 0.00 H new ATOM 228 N PRO B 57 -9.432 11.611 20.686 1.00 0.00 N ATOM 229 CA PRO B 57 -9.910 12.195 19.445 1.00 0.00 C ATOM 230 C PRO B 57 -9.810 13.717 19.526 1.00 0.00 C ATOM 231 O PRO B 57 -9.470 14.262 20.576 1.00 0.00 O ATOM 232 CB PRO B 57 -11.357 11.720 19.310 1.00 0.00 C ATOM 233 CG PRO B 57 -11.794 11.511 20.758 1.00 0.00 C ATOM 234 CD PRO B 57 -10.519 11.016 21.438 1.00 0.00 C ATOM 0 HA PRO B 57 -9.325 11.894 18.576 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -11.978 12.460 18.805 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -11.426 10.798 18.732 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -12.157 12.436 21.207 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -12.600 10.782 20.834 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -10.487 11.320 22.484 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -10.460 9.928 21.421 1.00 0.00 H new ATOM 242 N GLY B 58 -10.103 14.407 18.419 1.00 0.00 N ATOM 243 CA GLY B 58 -10.000 15.856 18.371 1.00 0.00 C ATOM 244 C GLY B 58 -9.008 16.309 17.308 1.00 0.00 C ATOM 245 O GLY B 58 -8.135 17.129 17.583 1.00 0.00 O ATOM 0 H GLY B 58 -10.413 13.978 17.547 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -10.980 16.285 18.162 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -9.688 16.232 19.345 1.00 0.00 H new ATOM 249 N LEU B 59 -9.141 15.775 16.092 1.00 0.00 N ATOM 250 CA LEU B 59 -8.252 16.066 14.986 1.00 0.00 C ATOM 251 C LEU B 59 -9.070 16.467 13.761 1.00 0.00 C ATOM 252 O LEU B 59 -10.297 16.544 13.822 1.00 0.00 O ATOM 253 CB LEU B 59 -7.408 14.830 14.674 1.00 0.00 C ATOM 254 CG LEU B 59 -8.154 13.509 14.859 1.00 0.00 C ATOM 255 CD1 LEU B 59 -9.373 13.386 13.947 1.00 0.00 C ATOM 256 CD2 LEU B 59 -7.144 12.430 14.501 1.00 0.00 C ATOM 0 H LEU B 59 -9.884 15.119 15.853 1.00 0.00 H new ATOM 0 HA LEU B 59 -7.592 16.891 15.254 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -7.053 14.895 13.646 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -6.527 14.832 15.316 1.00 0.00 H new ATOM 0 HG LEU B 59 -8.533 13.430 15.878 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -9.863 12.428 14.122 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -10.071 14.195 14.161 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -9.056 13.446 12.906 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -7.606 11.449 14.609 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -6.817 12.565 13.470 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -6.284 12.502 15.167 1.00 0.00 H new ATOM 268 N LYS B 60 -8.378 16.721 12.647 1.00 0.00 N ATOM 269 CA LYS B 60 -9.000 17.104 11.390 1.00 0.00 C ATOM 270 C LYS B 60 -8.193 16.557 10.217 1.00 0.00 C ATOM 271 O LYS B 60 -7.177 17.141 9.846 1.00 0.00 O ATOM 272 CB LYS B 60 -9.082 18.626 11.289 1.00 0.00 C ATOM 273 CG LYS B 60 -10.012 19.228 12.347 1.00 0.00 C ATOM 274 CD LYS B 60 -9.921 20.752 12.333 1.00 0.00 C ATOM 275 CE LYS B 60 -8.515 21.158 12.770 1.00 0.00 C ATOM 276 NZ LYS B 60 -8.383 22.624 12.863 1.00 0.00 N ATOM 0 H LYS B 60 -7.361 16.664 12.599 1.00 0.00 H new ATOM 0 HA LYS B 60 -10.007 16.687 11.357 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -8.084 19.050 11.402 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -9.436 18.904 10.296 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -11.039 18.917 12.156 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -9.743 18.851 13.334 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -10.133 21.135 11.335 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -10.665 21.182 13.004 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -8.289 20.709 13.737 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -7.785 20.770 12.060 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -7.417 22.867 13.162 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -8.575 23.050 11.934 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -9.063 22.990 13.559 1.00 0.00 H new ATOM 290 N TYR B 61 -8.628 15.442 9.623 1.00 0.00 N ATOM 291 CA TYR B 61 -7.933 14.873 8.477 1.00 0.00 C ATOM 292 C TYR B 61 -8.240 15.630 7.195 1.00 0.00 C ATOM 293 O TYR B 61 -9.287 16.261 7.052 1.00 0.00 O ATOM 294 CB TYR B 61 -8.341 13.412 8.296 1.00 0.00 C ATOM 295 CG TYR B 61 -7.752 12.490 9.336 1.00 0.00 C ATOM 296 CD1 TYR B 61 -8.400 12.315 10.564 1.00 0.00 C ATOM 297 CD2 TYR B 61 -6.552 11.814 9.067 1.00 0.00 C ATOM 298 CE1 TYR B 61 -7.842 11.470 11.533 1.00 0.00 C ATOM 299 CE2 TYR B 61 -5.996 10.952 10.023 1.00 0.00 C ATOM 300 CZ TYR B 61 -6.646 10.776 11.263 1.00 0.00 C ATOM 301 OH TYR B 61 -6.121 9.940 12.201 1.00 0.00 O ATOM 0 H TYR B 61 -9.454 14.922 9.919 1.00 0.00 H new ATOM 0 HA TYR B 61 -6.864 14.949 8.674 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -9.428 13.339 8.331 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -8.031 13.076 7.306 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -9.328 12.830 10.765 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -6.054 11.958 8.119 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -8.330 11.351 12.489 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -5.077 10.426 9.812 1.00 0.00 H new ATOM 0 HH TYR B 61 -6.844 9.562 12.744 1.00 0.00 H new ATOM 311 N ASP B 62 -7.291 15.545 6.263 1.00 0.00 N ATOM 312 CA ASP B 62 -7.455 15.996 4.891 1.00 0.00 C ATOM 313 C ASP B 62 -6.850 14.958 3.949 1.00 0.00 C ATOM 314 O ASP B 62 -6.080 14.098 4.373 1.00 0.00 O ATOM 315 CB ASP B 62 -6.805 17.368 4.696 1.00 0.00 C ATOM 316 CG ASP B 62 -7.546 18.460 5.463 1.00 0.00 C ATOM 317 OD1 ASP B 62 -8.641 18.849 4.998 1.00 0.00 O ATOM 318 OD2 ASP B 62 -7.015 18.901 6.505 1.00 0.00 O ATOM 0 H ASP B 62 -6.369 15.151 6.450 1.00 0.00 H new ATOM 0 HA ASP B 62 -8.516 16.103 4.664 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -5.768 17.330 5.029 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -6.790 17.616 3.635 1.00 0.00 H new ATOM 323 N PHE B 63 -7.198 15.038 2.664 1.00 0.00 N ATOM 324 CA PHE B 63 -6.714 14.114 1.651 1.00 0.00 C ATOM 325 C PHE B 63 -6.013 14.903 0.558 1.00 0.00 C ATOM 326 O PHE B 63 -6.493 15.958 0.144 1.00 0.00 O ATOM 327 CB PHE B 63 -7.887 13.325 1.076 1.00 0.00 C ATOM 328 CG PHE B 63 -7.578 12.643 -0.240 1.00 0.00 C ATOM 329 CD1 PHE B 63 -7.056 11.342 -0.260 1.00 0.00 C ATOM 330 CD2 PHE B 63 -7.814 13.315 -1.450 1.00 0.00 C ATOM 331 CE1 PHE B 63 -6.762 10.721 -1.481 1.00 0.00 C ATOM 332 CE2 PHE B 63 -7.519 12.694 -2.670 1.00 0.00 C ATOM 333 CZ PHE B 63 -6.991 11.395 -2.686 1.00 0.00 C ATOM 0 H PHE B 63 -7.828 15.753 2.300 1.00 0.00 H new ATOM 0 HA PHE B 63 -6.008 13.410 2.092 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -8.197 12.572 1.801 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -8.732 13.999 0.936 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -6.880 10.817 0.668 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -8.224 14.314 -1.440 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -6.358 9.720 -1.492 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -7.698 13.216 -3.599 1.00 0.00 H new ATOM 0 HZ PHE B 63 -6.762 10.916 -3.626 1.00 0.00 H new ATOM 343 N LEU B 64 -4.876 14.379 0.099 1.00 0.00 N ATOM 344 CA LEU B 64 -4.043 15.027 -0.893 1.00 0.00 C ATOM 345 C LEU B 64 -3.868 14.117 -2.108 1.00 0.00 C ATOM 346 O LEU B 64 -4.040 12.898 -2.030 1.00 0.00 O ATOM 347 CB LEU B 64 -2.696 15.404 -0.269 1.00 0.00 C ATOM 348 CG LEU B 64 -2.716 16.577 0.724 1.00 0.00 C ATOM 349 CD1 LEU B 64 -3.633 17.724 0.302 1.00 0.00 C ATOM 350 CD2 LEU B 64 -3.130 16.115 2.117 1.00 0.00 C ATOM 0 H LEU B 64 -4.510 13.481 0.415 1.00 0.00 H new ATOM 0 HA LEU B 64 -4.525 15.943 -1.235 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -2.298 14.528 0.243 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -2.001 15.647 -1.073 1.00 0.00 H new ATOM 0 HG LEU B 64 -1.693 16.953 0.734 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -3.595 18.515 1.051 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -3.303 18.119 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -4.656 17.358 0.212 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -3.135 16.967 2.797 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -4.128 15.680 2.074 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -2.423 15.367 2.477 1.00 0.00 H new ATOM 362 N SER B 65 -3.521 14.756 -3.231 1.00 0.00 N ATOM 363 CA SER B 65 -3.550 14.193 -4.574 1.00 0.00 C ATOM 364 C SER B 65 -2.770 12.892 -4.750 1.00 0.00 C ATOM 365 O SER B 65 -2.029 12.452 -3.874 1.00 0.00 O ATOM 366 CB SER B 65 -3.048 15.236 -5.575 1.00 0.00 C ATOM 367 OG SER B 65 -3.889 16.373 -5.559 1.00 0.00 O ATOM 0 H SER B 65 -3.198 15.724 -3.221 1.00 0.00 H new ATOM 0 HA SER B 65 -4.592 13.931 -4.759 1.00 0.00 H new ATOM 0 HB2 SER B 65 -2.027 15.526 -5.327 1.00 0.00 H new ATOM 0 HB3 SER B 65 -3.023 14.807 -6.577 1.00 0.00 H new ATOM 0 HG SER B 65 -3.557 17.034 -6.202 1.00 0.00 H new ATOM 373 N GLU B 66 -2.959 12.279 -5.922 1.00 0.00 N ATOM 374 CA GLU B 66 -2.378 10.994 -6.278 1.00 0.00 C ATOM 375 C GLU B 66 -1.389 11.115 -7.437 1.00 0.00 C ATOM 376 O GLU B 66 -1.234 12.181 -8.033 1.00 0.00 O ATOM 377 CB GLU B 66 -3.503 10.001 -6.603 1.00 0.00 C ATOM 378 CG GLU B 66 -4.631 10.586 -7.463 1.00 0.00 C ATOM 379 CD GLU B 66 -4.133 11.228 -8.757 1.00 0.00 C ATOM 380 OE1 GLU B 66 -3.654 10.474 -9.632 1.00 0.00 O ATOM 381 OE2 GLU B 66 -4.240 12.470 -8.860 1.00 0.00 O ATOM 0 H GLU B 66 -3.535 12.677 -6.663 1.00 0.00 H new ATOM 0 HA GLU B 66 -1.808 10.623 -5.426 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -3.076 9.142 -7.120 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -3.927 9.632 -5.669 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -5.340 9.795 -7.707 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -5.173 11.331 -6.881 1.00 0.00 H new ATOM 388 N SER B 67 -0.717 10.002 -7.751 1.00 0.00 N ATOM 389 CA SER B 67 0.229 9.919 -8.853 1.00 0.00 C ATOM 390 C SER B 67 0.396 8.466 -9.297 1.00 0.00 C ATOM 391 O SER B 67 -0.133 7.553 -8.662 1.00 0.00 O ATOM 392 CB SER B 67 1.578 10.491 -8.410 1.00 0.00 C ATOM 393 OG SER B 67 2.092 9.746 -7.325 1.00 0.00 O ATOM 0 H SER B 67 -0.821 9.127 -7.237 1.00 0.00 H new ATOM 0 HA SER B 67 -0.150 10.498 -9.695 1.00 0.00 H new ATOM 0 HB2 SER B 67 2.282 10.468 -9.242 1.00 0.00 H new ATOM 0 HB3 SER B 67 1.461 11.535 -8.120 1.00 0.00 H new ATOM 0 HG SER B 67 2.956 10.120 -7.051 1.00 0.00 H new ATOM 399 N GLY B 68 1.135 8.255 -10.391 1.00 0.00 N ATOM 400 CA GLY B 68 1.440 6.931 -10.917 1.00 0.00 C ATOM 401 C GLY B 68 0.307 6.357 -11.761 1.00 0.00 C ATOM 402 O GLY B 68 -0.764 6.953 -11.881 1.00 0.00 O ATOM 0 H GLY B 68 1.541 9.013 -10.940 1.00 0.00 H new ATOM 0 HA2 GLY B 68 2.346 6.984 -11.521 1.00 0.00 H new ATOM 0 HA3 GLY B 68 1.649 6.255 -10.088 1.00 0.00 H new ATOM 406 N GLU B 69 0.560 5.183 -12.346 1.00 0.00 N ATOM 407 CA GLU B 69 -0.413 4.460 -13.151 1.00 0.00 C ATOM 408 C GLU B 69 -1.324 3.614 -12.259 1.00 0.00 C ATOM 409 O GLU B 69 -1.113 3.540 -11.051 1.00 0.00 O ATOM 410 CB GLU B 69 0.324 3.565 -14.150 1.00 0.00 C ATOM 411 CG GLU B 69 1.199 4.382 -15.104 1.00 0.00 C ATOM 412 CD GLU B 69 0.369 5.377 -15.916 1.00 0.00 C ATOM 413 OE1 GLU B 69 -0.504 4.912 -16.683 1.00 0.00 O ATOM 414 OE2 GLU B 69 0.612 6.594 -15.765 1.00 0.00 O ATOM 0 H GLU B 69 1.459 4.707 -12.269 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.033 5.176 -13.691 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.944 2.850 -13.609 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.400 2.988 -14.725 1.00 0.00 H new ATOM 0 HG2 GLU B 69 1.957 4.919 -14.534 1.00 0.00 H new ATOM 0 HG3 GLU B 69 1.727 3.710 -15.781 1.00 0.00 H new ATOM 421 N SER B 70 -2.340 2.973 -12.845 1.00 0.00 N ATOM 422 CA SER B 70 -3.308 2.173 -12.102 1.00 0.00 C ATOM 423 C SER B 70 -2.689 0.941 -11.440 1.00 0.00 C ATOM 424 O SER B 70 -3.375 0.246 -10.694 1.00 0.00 O ATOM 425 CB SER B 70 -4.432 1.730 -13.039 1.00 0.00 C ATOM 426 OG SER B 70 -5.028 2.859 -13.644 1.00 0.00 O ATOM 0 H SER B 70 -2.511 2.997 -13.850 1.00 0.00 H new ATOM 0 HA SER B 70 -3.694 2.807 -11.303 1.00 0.00 H new ATOM 0 HB2 SER B 70 -4.037 1.063 -13.805 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.181 1.167 -12.482 1.00 0.00 H new ATOM 0 HG SER B 70 -5.746 2.568 -14.244 1.00 0.00 H new ATOM 432 N HIS B 71 -1.408 0.658 -11.697 1.00 0.00 N ATOM 433 CA HIS B 71 -0.722 -0.518 -11.172 1.00 0.00 C ATOM 434 C HIS B 71 0.456 -0.131 -10.276 1.00 0.00 C ATOM 435 O HIS B 71 1.153 -1.001 -9.756 1.00 0.00 O ATOM 436 CB HIS B 71 -0.261 -1.384 -12.342 1.00 0.00 C ATOM 437 CG HIS B 71 0.647 -0.641 -13.287 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.249 0.115 -14.367 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.014 -0.596 -13.226 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.360 0.616 -14.935 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.460 0.207 -14.280 1.00 0.00 N ATOM 0 H HIS B 71 -0.816 1.248 -12.282 1.00 0.00 H new ATOM 0 HA HIS B 71 -1.415 -1.084 -10.550 1.00 0.00 H new ATOM 0 HB2 HIS B 71 0.259 -2.261 -11.958 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -1.132 -1.744 -12.889 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.636 -1.092 -12.495 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.367 1.261 -15.801 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.428 0.437 -14.507 1.00 0.00 H new ATOM 449 N ALA B 72 0.677 1.174 -10.096 1.00 0.00 N ATOM 450 CA ALA B 72 1.747 1.719 -9.273 1.00 0.00 C ATOM 451 C ALA B 72 1.241 2.953 -8.525 1.00 0.00 C ATOM 452 O ALA B 72 2.032 3.750 -8.020 1.00 0.00 O ATOM 453 CB ALA B 72 2.935 2.061 -10.170 1.00 0.00 C ATOM 0 H ALA B 72 0.100 1.894 -10.531 1.00 0.00 H new ATOM 0 HA ALA B 72 2.068 0.986 -8.533 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.743 2.470 -9.563 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.281 1.159 -10.675 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.630 2.798 -10.913 1.00 0.00 H new ATOM 459 N LYS B 73 -0.087 3.101 -8.461 1.00 0.00 N ATOM 460 CA LYS B 73 -0.765 4.270 -7.928 1.00 0.00 C ATOM 461 C LYS B 73 -0.376 4.551 -6.480 1.00 0.00 C ATOM 462 O LYS B 73 -0.043 3.633 -5.731 1.00 0.00 O ATOM 463 CB LYS B 73 -2.277 4.040 -8.039 1.00 0.00 C ATOM 464 CG LYS B 73 -3.049 5.357 -8.115 1.00 0.00 C ATOM 465 CD LYS B 73 -2.883 5.987 -9.498 1.00 0.00 C ATOM 466 CE LYS B 73 -3.449 7.403 -9.496 1.00 0.00 C ATOM 467 NZ LYS B 73 -3.280 8.039 -10.814 1.00 0.00 N ATOM 0 H LYS B 73 -0.732 2.383 -8.791 1.00 0.00 H new ATOM 0 HA LYS B 73 -0.465 5.144 -8.506 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.489 3.443 -8.926 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.621 3.466 -7.178 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.105 5.180 -7.912 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -2.688 6.043 -7.349 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -1.828 6.008 -9.773 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.396 5.382 -10.246 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.507 7.376 -9.234 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -2.947 7.998 -8.733 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -3.297 9.073 -10.705 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -2.370 7.749 -11.225 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -4.054 7.744 -11.443 1.00 0.00 H new ATOM 481 N SER B 74 -0.427 5.830 -6.098 1.00 0.00 N ATOM 482 CA SER B 74 -0.223 6.275 -4.730 1.00 0.00 C ATOM 483 C SER B 74 -1.174 7.428 -4.432 1.00 0.00 C ATOM 484 O SER B 74 -1.639 8.106 -5.346 1.00 0.00 O ATOM 485 CB SER B 74 1.223 6.731 -4.521 1.00 0.00 C ATOM 486 OG SER B 74 2.114 5.656 -4.733 1.00 0.00 O ATOM 0 H SER B 74 -0.615 6.594 -6.748 1.00 0.00 H new ATOM 0 HA SER B 74 -0.423 5.444 -4.053 1.00 0.00 H new ATOM 0 HB2 SER B 74 1.457 7.546 -5.206 1.00 0.00 H new ATOM 0 HB3 SER B 74 1.346 7.120 -3.510 1.00 0.00 H new ATOM 0 HG SER B 74 3.035 5.963 -4.598 1.00 0.00 H new ATOM 492 N PHE B 75 -1.456 7.642 -3.147 1.00 0.00 N ATOM 493 CA PHE B 75 -2.341 8.683 -2.653 1.00 0.00 C ATOM 494 C PHE B 75 -1.745 9.224 -1.363 1.00 0.00 C ATOM 495 O PHE B 75 -0.798 8.634 -0.845 1.00 0.00 O ATOM 496 CB PHE B 75 -3.724 8.087 -2.374 1.00 0.00 C ATOM 497 CG PHE B 75 -4.317 7.325 -3.536 1.00 0.00 C ATOM 498 CD1 PHE B 75 -3.891 6.014 -3.799 1.00 0.00 C ATOM 499 CD2 PHE B 75 -5.289 7.921 -4.350 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.418 5.309 -4.887 1.00 0.00 C ATOM 501 CE2 PHE B 75 -5.822 7.215 -5.437 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.383 5.911 -5.707 1.00 0.00 C ATOM 0 H PHE B 75 -1.058 7.073 -2.400 1.00 0.00 H new ATOM 0 HA PHE B 75 -2.445 9.481 -3.388 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -3.653 7.420 -1.515 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -4.405 8.892 -2.097 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.155 5.548 -3.160 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -5.628 8.925 -4.140 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.082 4.304 -5.095 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -6.570 7.675 -6.066 1.00 0.00 H new ATOM 0 HZ PHE B 75 -5.789 5.369 -6.548 1.00 0.00 H new ATOM 512 N VAL B 76 -2.268 10.328 -0.824 1.00 0.00 N ATOM 513 CA VAL B 76 -1.759 10.776 0.463 1.00 0.00 C ATOM 514 C VAL B 76 -2.862 11.421 1.294 1.00 0.00 C ATOM 515 O VAL B 76 -3.866 11.895 0.768 1.00 0.00 O ATOM 516 CB VAL B 76 -0.520 11.667 0.261 1.00 0.00 C ATOM 517 CG1 VAL B 76 -0.610 12.529 -0.995 1.00 0.00 C ATOM 518 CG2 VAL B 76 -0.217 12.569 1.459 1.00 0.00 C ATOM 0 H VAL B 76 -3.005 10.899 -1.237 1.00 0.00 H new ATOM 0 HA VAL B 76 -1.426 9.917 1.046 1.00 0.00 H new ATOM 0 HB VAL B 76 0.300 10.958 0.149 1.00 0.00 H new ATOM 0 HG11 VAL B 76 0.291 13.136 -1.085 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -0.704 11.887 -1.871 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -1.481 13.181 -0.927 1.00 0.00 H new ATOM 0 HG21 VAL B 76 0.668 13.169 1.248 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -1.066 13.227 1.643 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -0.037 11.954 2.341 1.00 0.00 H new ATOM 528 N MET B 77 -2.653 11.430 2.610 1.00 0.00 N ATOM 529 CA MET B 77 -3.517 12.071 3.581 1.00 0.00 C ATOM 530 C MET B 77 -2.658 13.003 4.420 1.00 0.00 C ATOM 531 O MET B 77 -1.453 12.796 4.557 1.00 0.00 O ATOM 532 CB MET B 77 -4.115 11.022 4.529 1.00 0.00 C ATOM 533 CG MET B 77 -5.116 10.085 3.861 1.00 0.00 C ATOM 534 SD MET B 77 -6.640 10.877 3.289 1.00 0.00 S ATOM 535 CE MET B 77 -7.397 11.295 4.883 1.00 0.00 C ATOM 0 H MET B 77 -1.847 10.973 3.037 1.00 0.00 H new ATOM 0 HA MET B 77 -4.316 12.602 3.064 1.00 0.00 H new ATOM 0 HB2 MET B 77 -3.306 10.429 4.956 1.00 0.00 H new ATOM 0 HB3 MET B 77 -4.607 11.533 5.357 1.00 0.00 H new ATOM 0 HG2 MET B 77 -4.631 9.607 3.010 1.00 0.00 H new ATOM 0 HG3 MET B 77 -5.377 9.295 4.565 1.00 0.00 H new ATOM 0 HE1 MET B 77 -8.325 11.840 4.713 1.00 0.00 H new ATOM 0 HE2 MET B 77 -7.610 10.380 5.436 1.00 0.00 H new ATOM 0 HE3 MET B 77 -6.712 11.916 5.460 1.00 0.00 H new ATOM 545 N SER B 78 -3.285 14.030 4.983 1.00 0.00 N ATOM 546 CA SER B 78 -2.665 14.830 6.023 1.00 0.00 C ATOM 547 C SER B 78 -3.633 14.939 7.190 1.00 0.00 C ATOM 548 O SER B 78 -4.794 14.553 7.073 1.00 0.00 O ATOM 549 CB SER B 78 -2.245 16.201 5.495 1.00 0.00 C ATOM 550 OG SER B 78 -3.378 16.982 5.187 1.00 0.00 O ATOM 0 H SER B 78 -4.228 14.326 4.732 1.00 0.00 H new ATOM 0 HA SER B 78 -1.750 14.346 6.364 1.00 0.00 H new ATOM 0 HB2 SER B 78 -1.635 16.713 6.240 1.00 0.00 H new ATOM 0 HB3 SER B 78 -1.627 16.080 4.605 1.00 0.00 H new ATOM 0 HG SER B 78 -3.091 17.857 4.852 1.00 0.00 H new ATOM 556 N VAL B 79 -3.168 15.462 8.323 1.00 0.00 N ATOM 557 CA VAL B 79 -4.039 15.632 9.475 1.00 0.00 C ATOM 558 C VAL B 79 -3.641 16.894 10.225 1.00 0.00 C ATOM 559 O VAL B 79 -2.487 17.314 10.172 1.00 0.00 O ATOM 560 CB VAL B 79 -3.949 14.425 10.422 1.00 0.00 C ATOM 561 CG1 VAL B 79 -5.271 14.235 11.161 1.00 0.00 C ATOM 562 CG2 VAL B 79 -3.526 13.124 9.746 1.00 0.00 C ATOM 0 H VAL B 79 -2.206 15.770 8.464 1.00 0.00 H new ATOM 0 HA VAL B 79 -5.067 15.713 9.121 1.00 0.00 H new ATOM 0 HB VAL B 79 -3.153 14.661 11.129 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -5.195 13.377 11.829 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -5.494 15.129 11.743 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -6.070 14.063 10.439 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -3.488 12.325 10.486 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -4.247 12.866 8.970 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -2.540 13.250 9.298 1.00 0.00 H new ATOM 572 N VAL B 80 -4.605 17.493 10.924 1.00 0.00 N ATOM 573 CA VAL B 80 -4.358 18.594 11.835 1.00 0.00 C ATOM 574 C VAL B 80 -5.044 18.261 13.145 1.00 0.00 C ATOM 575 O VAL B 80 -6.249 18.448 13.295 1.00 0.00 O ATOM 576 CB VAL B 80 -4.840 19.930 11.276 1.00 0.00 C ATOM 577 CG1 VAL B 80 -4.515 21.039 12.277 1.00 0.00 C ATOM 578 CG2 VAL B 80 -4.133 20.239 9.959 1.00 0.00 C ATOM 0 H VAL B 80 -5.586 17.220 10.868 1.00 0.00 H new ATOM 0 HA VAL B 80 -3.285 18.712 11.984 1.00 0.00 H new ATOM 0 HB VAL B 80 -5.915 19.873 11.105 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -4.857 21.996 11.883 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -5.018 20.835 13.222 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -3.438 21.078 12.440 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -4.486 21.195 9.572 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -3.057 20.291 10.127 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -4.350 19.452 9.236 1.00 0.00 H new ATOM 588 N VAL B 81 -4.253 17.762 14.091 1.00 0.00 N ATOM 589 CA VAL B 81 -4.751 17.296 15.377 1.00 0.00 C ATOM 590 C VAL B 81 -5.048 18.505 16.269 1.00 0.00 C ATOM 591 O VAL B 81 -5.664 19.477 15.836 1.00 0.00 O ATOM 592 CB VAL B 81 -3.737 16.318 15.998 1.00 0.00 C ATOM 593 CG1 VAL B 81 -4.352 15.461 17.114 1.00 0.00 C ATOM 594 CG2 VAL B 81 -3.222 15.337 14.944 1.00 0.00 C ATOM 0 H VAL B 81 -3.243 17.670 13.984 1.00 0.00 H new ATOM 0 HA VAL B 81 -5.685 16.747 15.259 1.00 0.00 H new ATOM 0 HB VAL B 81 -2.939 16.941 16.402 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -3.594 14.789 17.517 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -4.722 16.109 17.909 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -5.178 14.875 16.710 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -2.506 14.654 15.402 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -4.058 14.768 14.537 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -2.734 15.889 14.141 1.00 0.00 H new ATOM 604 N ASP B 82 -4.601 18.432 17.521 1.00 0.00 N ATOM 605 CA ASP B 82 -4.612 19.488 18.527 1.00 0.00 C ATOM 606 C ASP B 82 -4.032 20.821 18.021 1.00 0.00 C ATOM 607 O ASP B 82 -4.074 21.821 18.735 1.00 0.00 O ATOM 608 CB ASP B 82 -3.827 18.974 19.740 1.00 0.00 C ATOM 609 CG ASP B 82 -3.880 19.946 20.918 1.00 0.00 C ATOM 610 OD1 ASP B 82 -5.002 20.193 21.414 1.00 0.00 O ATOM 611 OD2 ASP B 82 -2.797 20.434 21.312 1.00 0.00 O ATOM 0 H ASP B 82 -4.193 17.571 17.883 1.00 0.00 H new ATOM 0 HA ASP B 82 -5.646 19.711 18.790 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -4.230 18.010 20.049 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -2.788 18.809 19.454 1.00 0.00 H new ATOM 616 N GLY B 83 -3.494 20.846 16.798 1.00 0.00 N ATOM 617 CA GLY B 83 -2.910 22.029 16.183 1.00 0.00 C ATOM 618 C GLY B 83 -1.659 21.668 15.392 1.00 0.00 C ATOM 619 O GLY B 83 -1.177 22.465 14.590 1.00 0.00 O ATOM 0 H GLY B 83 -3.454 20.022 16.199 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -3.640 22.499 15.523 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -2.660 22.759 16.953 1.00 0.00 H new ATOM 623 N GLN B 84 -1.136 20.461 15.621 1.00 0.00 N ATOM 624 CA GLN B 84 0.019 19.954 14.908 1.00 0.00 C ATOM 625 C GLN B 84 -0.416 19.458 13.533 1.00 0.00 C ATOM 626 O GLN B 84 -1.609 19.277 13.295 1.00 0.00 O ATOM 627 CB GLN B 84 0.637 18.813 15.718 1.00 0.00 C ATOM 628 CG GLN B 84 1.123 19.346 17.064 1.00 0.00 C ATOM 629 CD GLN B 84 1.820 18.275 17.892 1.00 0.00 C ATOM 630 OE1 GLN B 84 2.806 17.688 17.457 1.00 0.00 O ATOM 631 NE2 GLN B 84 1.310 18.010 19.092 1.00 0.00 N ATOM 0 H GLN B 84 -1.511 19.811 16.312 1.00 0.00 H new ATOM 0 HA GLN B 84 0.760 20.742 14.777 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -0.098 18.023 15.872 1.00 0.00 H new ATOM 0 HB3 GLN B 84 1.468 18.372 15.168 1.00 0.00 H new ATOM 0 HG2 GLN B 84 1.809 20.177 16.897 1.00 0.00 H new ATOM 0 HG3 GLN B 84 0.275 19.740 17.624 1.00 0.00 H new ATOM 0 HE21 GLN B 84 0.489 18.518 19.421 1.00 0.00 H new ATOM 0 HE22 GLN B 84 1.740 17.299 19.683 1.00 0.00 H new ATOM 640 N PHE B 85 0.544 19.236 12.631 1.00 0.00 N ATOM 641 CA PHE B 85 0.261 18.795 11.273 1.00 0.00 C ATOM 642 C PHE B 85 1.046 17.524 10.960 1.00 0.00 C ATOM 643 O PHE B 85 2.183 17.366 11.406 1.00 0.00 O ATOM 644 CB PHE B 85 0.625 19.908 10.291 1.00 0.00 C ATOM 645 CG PHE B 85 0.549 19.490 8.838 1.00 0.00 C ATOM 646 CD1 PHE B 85 -0.665 19.575 8.141 1.00 0.00 C ATOM 647 CD2 PHE B 85 1.697 19.016 8.187 1.00 0.00 C ATOM 648 CE1 PHE B 85 -0.732 19.179 6.797 1.00 0.00 C ATOM 649 CE2 PHE B 85 1.630 18.621 6.844 1.00 0.00 C ATOM 650 CZ PHE B 85 0.416 18.703 6.148 1.00 0.00 C ATOM 0 H PHE B 85 1.537 19.358 12.827 1.00 0.00 H new ATOM 0 HA PHE B 85 -0.802 18.572 11.177 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -0.043 20.754 10.451 1.00 0.00 H new ATOM 0 HB3 PHE B 85 1.636 20.254 10.507 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -1.549 19.946 8.639 1.00 0.00 H new ATOM 0 HD2 PHE B 85 2.634 18.955 8.721 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -1.668 19.241 6.262 1.00 0.00 H new ATOM 0 HE2 PHE B 85 2.514 18.253 6.345 1.00 0.00 H new ATOM 0 HZ PHE B 85 0.365 18.400 5.113 1.00 0.00 H new ATOM 660 N PHE B 86 0.433 16.622 10.190 1.00 0.00 N ATOM 661 CA PHE B 86 1.046 15.357 9.812 1.00 0.00 C ATOM 662 C PHE B 86 0.701 14.995 8.370 1.00 0.00 C ATOM 663 O PHE B 86 -0.204 15.580 7.781 1.00 0.00 O ATOM 664 CB PHE B 86 0.564 14.276 10.779 1.00 0.00 C ATOM 665 CG PHE B 86 0.890 14.602 12.218 1.00 0.00 C ATOM 666 CD1 PHE B 86 0.000 15.366 12.989 1.00 0.00 C ATOM 667 CD2 PHE B 86 2.088 14.145 12.782 1.00 0.00 C ATOM 668 CE1 PHE B 86 0.318 15.693 14.315 1.00 0.00 C ATOM 669 CE2 PHE B 86 2.400 14.463 14.109 1.00 0.00 C ATOM 670 CZ PHE B 86 1.519 15.235 14.878 1.00 0.00 C ATOM 0 H PHE B 86 -0.505 16.754 9.812 1.00 0.00 H new ATOM 0 HA PHE B 86 2.131 15.442 9.871 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -0.514 14.152 10.673 1.00 0.00 H new ATOM 0 HB3 PHE B 86 1.022 13.324 10.512 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -0.932 15.703 12.560 1.00 0.00 H new ATOM 0 HD2 PHE B 86 2.770 13.548 12.194 1.00 0.00 H new ATOM 0 HE1 PHE B 86 -0.360 16.296 14.901 1.00 0.00 H new ATOM 0 HE2 PHE B 86 3.325 14.111 14.542 1.00 0.00 H new ATOM 0 HZ PHE B 86 1.764 15.477 15.902 1.00 0.00 H new ATOM 680 N GLU B 87 1.425 14.025 7.804 1.00 0.00 N ATOM 681 CA GLU B 87 1.225 13.578 6.432 1.00 0.00 C ATOM 682 C GLU B 87 1.551 12.086 6.318 1.00 0.00 C ATOM 683 O GLU B 87 2.213 11.527 7.192 1.00 0.00 O ATOM 684 CB GLU B 87 2.115 14.425 5.515 1.00 0.00 C ATOM 685 CG GLU B 87 1.813 14.194 4.035 1.00 0.00 C ATOM 686 CD GLU B 87 2.634 15.141 3.163 1.00 0.00 C ATOM 687 OE1 GLU B 87 3.784 14.768 2.833 1.00 0.00 O ATOM 688 OE2 GLU B 87 2.112 16.229 2.835 1.00 0.00 O ATOM 0 H GLU B 87 2.170 13.528 8.292 1.00 0.00 H new ATOM 0 HA GLU B 87 0.185 13.706 6.131 1.00 0.00 H new ATOM 0 HB2 GLU B 87 1.976 15.480 5.751 1.00 0.00 H new ATOM 0 HB3 GLU B 87 3.161 14.190 5.711 1.00 0.00 H new ATOM 0 HG2 GLU B 87 2.037 13.161 3.770 1.00 0.00 H new ATOM 0 HG3 GLU B 87 0.750 14.348 3.847 1.00 0.00 H new ATOM 695 N GLY B 88 1.089 11.440 5.244 1.00 0.00 N ATOM 696 CA GLY B 88 1.318 10.020 5.028 1.00 0.00 C ATOM 697 C GLY B 88 0.793 9.577 3.666 1.00 0.00 C ATOM 698 O GLY B 88 -0.410 9.640 3.419 1.00 0.00 O ATOM 0 H GLY B 88 0.548 11.890 4.506 1.00 0.00 H new ATOM 0 HA2 GLY B 88 2.385 9.807 5.096 1.00 0.00 H new ATOM 0 HA3 GLY B 88 0.827 9.446 5.814 1.00 0.00 H new ATOM 702 N SER B 89 1.689 9.126 2.781 1.00 0.00 N ATOM 703 CA SER B 89 1.300 8.597 1.479 1.00 0.00 C ATOM 704 C SER B 89 1.267 7.072 1.517 1.00 0.00 C ATOM 705 O SER B 89 1.868 6.453 2.394 1.00 0.00 O ATOM 706 CB SER B 89 2.273 9.099 0.409 1.00 0.00 C ATOM 707 OG SER B 89 1.931 8.585 -0.859 1.00 0.00 O ATOM 0 H SER B 89 2.695 9.119 2.950 1.00 0.00 H new ATOM 0 HA SER B 89 0.299 8.948 1.230 1.00 0.00 H new ATOM 0 HB2 SER B 89 2.259 10.189 0.381 1.00 0.00 H new ATOM 0 HB3 SER B 89 3.289 8.800 0.666 1.00 0.00 H new ATOM 0 HG SER B 89 0.955 8.546 -0.944 1.00 0.00 H new ATOM 713 N GLY B 90 0.561 6.463 0.560 1.00 0.00 N ATOM 714 CA GLY B 90 0.442 5.017 0.458 1.00 0.00 C ATOM 715 C GLY B 90 -0.166 4.623 -0.883 1.00 0.00 C ATOM 716 O GLY B 90 -0.664 5.475 -1.614 1.00 0.00 O ATOM 0 H GLY B 90 0.055 6.968 -0.167 1.00 0.00 H new ATOM 0 HA2 GLY B 90 1.424 4.557 0.567 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.179 4.639 1.270 1.00 0.00 H new ATOM 720 N ARG B 91 -0.130 3.327 -1.213 1.00 0.00 N ATOM 721 CA ARG B 91 -0.660 2.835 -2.482 1.00 0.00 C ATOM 722 C ARG B 91 -2.184 2.904 -2.546 1.00 0.00 C ATOM 723 O ARG B 91 -2.755 2.780 -3.626 1.00 0.00 O ATOM 724 CB ARG B 91 -0.192 1.401 -2.720 1.00 0.00 C ATOM 725 CG ARG B 91 -0.772 0.444 -1.672 1.00 0.00 C ATOM 726 CD ARG B 91 -0.136 -0.939 -1.796 1.00 0.00 C ATOM 727 NE ARG B 91 -0.275 -1.465 -3.161 1.00 0.00 N ATOM 728 CZ ARG B 91 0.740 -1.673 -4.005 1.00 0.00 C ATOM 729 NH1 ARG B 91 2.001 -1.470 -3.630 1.00 0.00 N ATOM 730 NH2 ARG B 91 0.496 -2.091 -5.243 1.00 0.00 N ATOM 0 H ARG B 91 0.263 2.601 -0.614 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.276 3.486 -3.267 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -0.494 1.078 -3.716 1.00 0.00 H new ATOM 0 HB3 ARG B 91 0.897 1.362 -2.688 1.00 0.00 H new ATOM 0 HG2 ARG B 91 -0.598 0.842 -0.672 1.00 0.00 H new ATOM 0 HG3 ARG B 91 -1.852 0.367 -1.800 1.00 0.00 H new ATOM 0 HD2 ARG B 91 0.920 -0.882 -1.531 1.00 0.00 H new ATOM 0 HD3 ARG B 91 -0.606 -1.623 -1.090 1.00 0.00 H new ATOM 0 HE ARG B 91 -1.215 -1.688 -3.488 1.00 0.00 H new ATOM 0 HH11 ARG B 91 2.206 -1.150 -2.684 1.00 0.00 H new ATOM 0 HH12 ARG B 91 2.762 -1.635 -4.289 1.00 0.00 H new ATOM 0 HH21 ARG B 91 -0.464 -2.252 -5.547 1.00 0.00 H new ATOM 0 HH22 ARG B 91 1.269 -2.250 -5.889 1.00 0.00 H new ATOM 744 N ASN B 92 -2.838 3.100 -1.400 1.00 0.00 N ATOM 745 CA ASN B 92 -4.281 3.231 -1.310 1.00 0.00 C ATOM 746 C ASN B 92 -4.621 4.233 -0.202 1.00 0.00 C ATOM 747 O ASN B 92 -3.756 4.593 0.598 1.00 0.00 O ATOM 748 CB ASN B 92 -4.915 1.856 -1.068 1.00 0.00 C ATOM 749 CG ASN B 92 -4.435 1.208 0.220 1.00 0.00 C ATOM 750 OD1 ASN B 92 -4.646 1.748 1.298 1.00 0.00 O ATOM 751 ND2 ASN B 92 -3.790 0.050 0.124 1.00 0.00 N ATOM 0 H ASN B 92 -2.367 3.172 -0.498 1.00 0.00 H new ATOM 0 HA ASN B 92 -4.691 3.611 -2.246 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -5.999 1.961 -1.035 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -4.684 1.201 -1.908 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -3.453 -0.417 0.966 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -3.632 -0.371 -0.791 1.00 0.00 H new ATOM 758 N LYS B 93 -5.877 4.685 -0.148 1.00 0.00 N ATOM 759 CA LYS B 93 -6.296 5.712 0.801 1.00 0.00 C ATOM 760 C LYS B 93 -6.251 5.234 2.253 1.00 0.00 C ATOM 761 O LYS B 93 -6.071 6.049 3.156 1.00 0.00 O ATOM 762 CB LYS B 93 -7.708 6.184 0.447 1.00 0.00 C ATOM 763 CG LYS B 93 -7.726 6.838 -0.935 1.00 0.00 C ATOM 764 CD LYS B 93 -9.124 7.367 -1.254 1.00 0.00 C ATOM 765 CE LYS B 93 -9.120 8.014 -2.640 1.00 0.00 C ATOM 766 NZ LYS B 93 -10.439 8.587 -2.966 1.00 0.00 N ATOM 0 H LYS B 93 -6.624 4.351 -0.757 1.00 0.00 H new ATOM 0 HA LYS B 93 -5.589 6.538 0.722 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -8.395 5.338 0.464 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.058 6.894 1.196 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -7.005 7.655 -0.968 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -7.422 6.114 -1.691 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -9.848 6.553 -1.223 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -9.430 8.095 -0.502 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -8.362 8.796 -2.677 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -8.848 7.271 -3.390 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -10.406 9.019 -3.912 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -11.157 7.835 -2.954 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -10.686 9.312 -2.263 1.00 0.00 H new ATOM 780 N LYS B 94 -6.409 3.928 2.493 1.00 0.00 N ATOM 781 CA LYS B 94 -6.399 3.378 3.845 1.00 0.00 C ATOM 782 C LYS B 94 -4.995 3.439 4.436 1.00 0.00 C ATOM 783 O LYS B 94 -4.803 3.930 5.546 1.00 0.00 O ATOM 784 CB LYS B 94 -6.874 1.922 3.817 1.00 0.00 C ATOM 785 CG LYS B 94 -8.342 1.812 3.398 1.00 0.00 C ATOM 786 CD LYS B 94 -8.735 0.345 3.212 1.00 0.00 C ATOM 787 CE LYS B 94 -8.496 -0.454 4.493 1.00 0.00 C ATOM 788 NZ LYS B 94 -8.823 -1.879 4.306 1.00 0.00 N ATOM 0 H LYS B 94 -6.546 3.231 1.761 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.071 3.972 4.465 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -6.255 1.351 3.126 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -6.743 1.478 4.804 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -8.978 2.272 4.154 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -8.504 2.359 2.469 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -9.786 0.280 2.929 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -8.158 -0.089 2.396 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -7.454 -0.355 4.796 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -9.103 -0.042 5.299 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -8.650 -2.394 5.193 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -9.824 -1.973 4.040 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -8.226 -2.276 3.553 1.00 0.00 H new ATOM 802 N LEU B 95 -4.014 2.936 3.684 1.00 0.00 N ATOM 803 CA LEU B 95 -2.619 2.871 4.087 1.00 0.00 C ATOM 804 C LEU B 95 -2.075 4.284 4.290 1.00 0.00 C ATOM 805 O LEU B 95 -1.318 4.532 5.225 1.00 0.00 O ATOM 806 CB LEU B 95 -1.871 2.090 2.996 1.00 0.00 C ATOM 807 CG LEU B 95 -0.483 1.550 3.367 1.00 0.00 C ATOM 808 CD1 LEU B 95 0.605 2.617 3.312 1.00 0.00 C ATOM 809 CD2 LEU B 95 -0.487 0.881 4.739 1.00 0.00 C ATOM 0 H LEU B 95 -4.179 2.554 2.753 1.00 0.00 H new ATOM 0 HA LEU B 95 -2.489 2.357 5.039 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -2.494 1.249 2.692 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -1.763 2.738 2.126 1.00 0.00 H new ATOM 0 HG LEU B 95 -0.247 0.802 2.610 1.00 0.00 H new ATOM 0 HD11 LEU B 95 1.563 2.174 3.584 1.00 0.00 H new ATOM 0 HD12 LEU B 95 0.667 3.022 2.302 1.00 0.00 H new ATOM 0 HD13 LEU B 95 0.364 3.419 4.010 1.00 0.00 H new ATOM 0 HD21 LEU B 95 0.513 0.511 4.966 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -0.787 1.605 5.496 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -1.190 0.048 4.735 1.00 0.00 H new ATOM 821 N ALA B 96 -2.466 5.210 3.409 1.00 0.00 N ATOM 822 CA ALA B 96 -2.082 6.609 3.513 1.00 0.00 C ATOM 823 C ALA B 96 -2.537 7.201 4.850 1.00 0.00 C ATOM 824 O ALA B 96 -1.748 7.843 5.541 1.00 0.00 O ATOM 825 CB ALA B 96 -2.690 7.376 2.340 1.00 0.00 C ATOM 0 H ALA B 96 -3.058 5.004 2.605 1.00 0.00 H new ATOM 0 HA ALA B 96 -0.996 6.692 3.475 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.409 8.427 2.407 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.320 6.961 1.403 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -3.776 7.288 2.372 1.00 0.00 H new ATOM 831 N LYS B 97 -3.804 6.990 5.225 1.00 0.00 N ATOM 832 CA LYS B 97 -4.324 7.497 6.489 1.00 0.00 C ATOM 833 C LYS B 97 -3.647 6.807 7.666 1.00 0.00 C ATOM 834 O LYS B 97 -3.351 7.462 8.658 1.00 0.00 O ATOM 835 CB LYS B 97 -5.835 7.287 6.557 1.00 0.00 C ATOM 836 CG LYS B 97 -6.482 8.288 7.515 1.00 0.00 C ATOM 837 CD LYS B 97 -7.882 7.792 7.884 1.00 0.00 C ATOM 838 CE LYS B 97 -8.552 8.719 8.898 1.00 0.00 C ATOM 839 NZ LYS B 97 -9.095 9.924 8.248 1.00 0.00 N ATOM 0 H LYS B 97 -4.483 6.472 4.668 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.110 8.564 6.546 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.267 7.398 5.562 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.051 6.271 6.886 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -5.873 8.398 8.412 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -6.542 9.271 7.048 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -8.496 7.728 6.986 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -7.816 6.785 8.297 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -9.355 8.185 9.406 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -7.829 9.009 9.661 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -8.438 10.718 8.386 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -9.214 9.746 7.230 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -10.016 10.160 8.669 1.00 0.00 H new ATOM 853 N ALA B 98 -3.396 5.499 7.573 1.00 0.00 N ATOM 854 CA ALA B 98 -2.767 4.758 8.658 1.00 0.00 C ATOM 855 C ALA B 98 -1.361 5.288 8.933 1.00 0.00 C ATOM 856 O ALA B 98 -0.906 5.271 10.075 1.00 0.00 O ATOM 857 CB ALA B 98 -2.721 3.276 8.286 1.00 0.00 C ATOM 0 H ALA B 98 -3.621 4.934 6.754 1.00 0.00 H new ATOM 0 HA ALA B 98 -3.352 4.886 9.569 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -2.252 2.713 9.093 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -3.735 2.909 8.129 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.143 3.148 7.370 1.00 0.00 H new ATOM 863 N ARG B 99 -0.674 5.759 7.891 1.00 0.00 N ATOM 864 CA ARG B 99 0.668 6.307 8.007 1.00 0.00 C ATOM 865 C ARG B 99 0.645 7.661 8.711 1.00 0.00 C ATOM 866 O ARG B 99 1.401 7.885 9.653 1.00 0.00 O ATOM 867 CB ARG B 99 1.251 6.414 6.600 1.00 0.00 C ATOM 868 CG ARG B 99 2.731 6.794 6.632 1.00 0.00 C ATOM 869 CD ARG B 99 3.256 6.736 5.201 1.00 0.00 C ATOM 870 NE ARG B 99 4.670 7.116 5.125 1.00 0.00 N ATOM 871 CZ ARG B 99 5.368 7.136 3.986 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.792 6.805 2.833 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.651 7.489 3.997 1.00 0.00 N ATOM 0 H ARG B 99 -1.040 5.769 6.939 1.00 0.00 H new ATOM 0 HA ARG B 99 1.294 5.654 8.615 1.00 0.00 H new ATOM 0 HB2 ARG B 99 1.130 5.463 6.082 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.695 7.159 6.031 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.860 7.794 7.046 1.00 0.00 H new ATOM 0 HG3 ARG B 99 3.288 6.109 7.272 1.00 0.00 H new ATOM 0 HD2 ARG B 99 3.129 5.727 4.808 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.666 7.401 4.570 1.00 0.00 H new ATOM 0 HE ARG B 99 5.146 7.379 5.988 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.809 6.533 2.814 1.00 0.00 H new ATOM 0 HH12 ARG B 99 5.333 6.823 1.969 1.00 0.00 H new ATOM 0 HH21 ARG B 99 7.102 7.745 4.875 1.00 0.00 H new ATOM 0 HH22 ARG B 99 7.183 7.504 3.127 1.00 0.00 H new ATOM 887 N ALA B 100 -0.225 8.567 8.257 1.00 0.00 N ATOM 888 CA ALA B 100 -0.352 9.893 8.837 1.00 0.00 C ATOM 889 C ALA B 100 -0.974 9.824 10.232 1.00 0.00 C ATOM 890 O ALA B 100 -0.639 10.625 11.101 1.00 0.00 O ATOM 891 CB ALA B 100 -1.229 10.747 7.922 1.00 0.00 C ATOM 0 H ALA B 100 -0.858 8.395 7.476 1.00 0.00 H new ATOM 0 HA ALA B 100 0.639 10.336 8.932 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -1.333 11.746 8.346 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -0.767 10.817 6.937 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -2.213 10.288 7.830 1.00 0.00 H new ATOM 897 N ALA B 101 -1.879 8.866 10.443 1.00 0.00 N ATOM 898 CA ALA B 101 -2.563 8.686 11.710 1.00 0.00 C ATOM 899 C ALA B 101 -1.618 8.106 12.758 1.00 0.00 C ATOM 900 O ALA B 101 -1.663 8.509 13.918 1.00 0.00 O ATOM 901 CB ALA B 101 -3.763 7.765 11.489 1.00 0.00 C ATOM 0 H ALA B 101 -2.155 8.192 9.729 1.00 0.00 H new ATOM 0 HA ALA B 101 -2.907 9.651 12.082 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -4.289 7.619 12.433 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -4.439 8.216 10.763 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -3.418 6.802 11.113 1.00 0.00 H new ATOM 907 N GLN B 102 -0.757 7.162 12.366 1.00 0.00 N ATOM 908 CA GLN B 102 0.257 6.632 13.264 1.00 0.00 C ATOM 909 C GLN B 102 1.210 7.750 13.680 1.00 0.00 C ATOM 910 O GLN B 102 1.648 7.789 14.830 1.00 0.00 O ATOM 911 CB GLN B 102 0.982 5.480 12.561 1.00 0.00 C ATOM 912 CG GLN B 102 2.164 4.923 13.361 1.00 0.00 C ATOM 913 CD GLN B 102 3.413 5.794 13.265 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.774 6.263 12.189 1.00 0.00 O ATOM 915 NE2 GLN B 102 4.085 6.018 14.392 1.00 0.00 N ATOM 0 H GLN B 102 -0.747 6.753 11.432 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.197 6.241 14.175 1.00 0.00 H new ATOM 0 HB2 GLN B 102 0.271 4.676 12.371 1.00 0.00 H new ATOM 0 HB3 GLN B 102 1.340 5.825 11.591 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.874 4.827 14.407 1.00 0.00 H new ATOM 0 HG3 GLN B 102 2.398 3.921 13.002 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.758 5.614 15.270 1.00 0.00 H new ATOM 0 HE22 GLN B 102 4.927 6.594 14.378 1.00 0.00 H new ATOM 924 N SER B 103 1.534 8.661 12.756 1.00 0.00 N ATOM 925 CA SER B 103 2.393 9.793 13.076 1.00 0.00 C ATOM 926 C SER B 103 1.667 10.748 14.020 1.00 0.00 C ATOM 927 O SER B 103 2.249 11.222 14.994 1.00 0.00 O ATOM 928 CB SER B 103 2.788 10.528 11.795 1.00 0.00 C ATOM 929 OG SER B 103 3.510 9.666 10.941 1.00 0.00 O ATOM 0 H SER B 103 1.214 8.632 11.788 1.00 0.00 H new ATOM 0 HA SER B 103 3.294 9.425 13.567 1.00 0.00 H new ATOM 0 HB2 SER B 103 1.896 10.892 11.286 1.00 0.00 H new ATOM 0 HB3 SER B 103 3.394 11.400 12.040 1.00 0.00 H new ATOM 0 HG SER B 103 2.887 9.068 10.478 1.00 0.00 H new ATOM 935 N ALA B 104 0.393 11.030 13.729 1.00 0.00 N ATOM 936 CA ALA B 104 -0.426 11.915 14.540 1.00 0.00 C ATOM 937 C ALA B 104 -0.578 11.368 15.960 1.00 0.00 C ATOM 938 O ALA B 104 -0.561 12.133 16.923 1.00 0.00 O ATOM 939 CB ALA B 104 -1.793 12.060 13.873 1.00 0.00 C ATOM 0 H ALA B 104 -0.094 10.646 12.920 1.00 0.00 H new ATOM 0 HA ALA B 104 0.055 12.890 14.614 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -2.421 12.722 14.470 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -1.668 12.480 12.875 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -2.267 11.081 13.798 1.00 0.00 H new ATOM 945 N LEU B 105 -0.727 10.048 16.088 1.00 0.00 N ATOM 946 CA LEU B 105 -0.853 9.374 17.369 1.00 0.00 C ATOM 947 C LEU B 105 0.428 9.557 18.176 1.00 0.00 C ATOM 948 O LEU B 105 0.423 10.270 19.174 1.00 0.00 O ATOM 949 CB LEU B 105 -1.180 7.896 17.116 1.00 0.00 C ATOM 950 CG LEU B 105 -1.601 7.133 18.377 1.00 0.00 C ATOM 951 CD1 LEU B 105 -2.175 5.782 17.960 1.00 0.00 C ATOM 952 CD2 LEU B 105 -0.436 6.858 19.329 1.00 0.00 C ATOM 0 H LEU B 105 -0.763 9.414 15.290 1.00 0.00 H new ATOM 0 HA LEU B 105 -1.664 9.805 17.957 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -1.980 7.831 16.379 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -0.307 7.409 16.682 1.00 0.00 H new ATOM 0 HG LEU B 105 -2.327 7.757 18.898 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -2.479 5.227 18.847 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -3.040 5.938 17.315 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -1.416 5.215 17.420 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -0.800 6.315 20.202 1.00 0.00 H new ATOM 0 HD22 LEU B 105 0.318 6.260 18.818 1.00 0.00 H new ATOM 0 HD23 LEU B 105 0.005 7.803 19.647 1.00 0.00 H new ATOM 964 N ALA B 106 1.519 8.918 17.750 1.00 0.00 N ATOM 965 CA ALA B 106 2.775 8.912 18.486 1.00 0.00 C ATOM 966 C ALA B 106 3.181 10.307 18.965 1.00 0.00 C ATOM 967 O ALA B 106 3.529 10.479 20.133 1.00 0.00 O ATOM 968 CB ALA B 106 3.856 8.301 17.594 1.00 0.00 C ATOM 0 H ALA B 106 1.551 8.388 16.879 1.00 0.00 H new ATOM 0 HA ALA B 106 2.648 8.312 19.387 1.00 0.00 H new ATOM 0 HB1 ALA B 106 4.805 8.288 18.130 1.00 0.00 H new ATOM 0 HB2 ALA B 106 3.575 7.282 17.329 1.00 0.00 H new ATOM 0 HB3 ALA B 106 3.959 8.897 16.687 1.00 0.00 H new ATOM 974 N THR B 107 3.144 11.308 18.081 1.00 0.00 N ATOM 975 CA THR B 107 3.579 12.651 18.440 1.00 0.00 C ATOM 976 C THR B 107 2.647 13.305 19.459 1.00 0.00 C ATOM 977 O THR B 107 3.094 13.685 20.539 1.00 0.00 O ATOM 978 CB THR B 107 3.702 13.508 17.183 1.00 0.00 C ATOM 979 OG1 THR B 107 4.605 12.897 16.288 1.00 0.00 O ATOM 980 CG2 THR B 107 4.241 14.891 17.540 1.00 0.00 C ATOM 0 H THR B 107 2.819 11.210 17.119 1.00 0.00 H new ATOM 0 HA THR B 107 4.556 12.571 18.916 1.00 0.00 H new ATOM 0 HB THR B 107 2.717 13.604 16.726 1.00 0.00 H new ATOM 0 HG1 THR B 107 4.120 12.270 15.711 1.00 0.00 H new ATOM 0 HG21 THR B 107 4.325 15.494 16.636 1.00 0.00 H new ATOM 0 HG22 THR B 107 3.560 15.378 18.239 1.00 0.00 H new ATOM 0 HG23 THR B 107 5.224 14.791 18.001 1.00 0.00 H new ATOM 988 N VAL B 108 1.356 13.442 19.135 1.00 0.00 N ATOM 989 CA VAL B 108 0.413 14.149 19.998 1.00 0.00 C ATOM 990 C VAL B 108 0.169 13.386 21.301 1.00 0.00 C ATOM 991 O VAL B 108 -0.123 13.999 22.327 1.00 0.00 O ATOM 992 CB VAL B 108 -0.901 14.373 19.242 1.00 0.00 C ATOM 993 CG1 VAL B 108 -1.883 15.182 20.091 1.00 0.00 C ATOM 994 CG2 VAL B 108 -0.620 15.154 17.957 1.00 0.00 C ATOM 0 H VAL B 108 0.944 13.071 18.279 1.00 0.00 H new ATOM 0 HA VAL B 108 0.842 15.115 20.266 1.00 0.00 H new ATOM 0 HB VAL B 108 -1.336 13.400 19.015 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -2.809 15.329 19.535 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -2.096 14.643 21.014 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -1.445 16.151 20.330 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -1.553 15.315 17.417 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -0.175 16.117 18.207 1.00 0.00 H new ATOM 0 HG23 VAL B 108 0.069 14.588 17.330 1.00 0.00 H new ATOM 1004 N PHE B 109 0.285 12.055 21.276 1.00 0.00 N ATOM 1005 CA PHE B 109 0.062 11.232 22.459 1.00 0.00 C ATOM 1006 C PHE B 109 1.347 11.085 23.274 1.00 0.00 C ATOM 1007 O PHE B 109 1.312 10.503 24.356 1.00 0.00 O ATOM 1008 CB PHE B 109 -0.428 9.837 22.058 1.00 0.00 C ATOM 1009 CG PHE B 109 -1.823 9.735 21.468 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -2.478 10.843 20.903 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -2.476 8.494 21.491 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -3.777 10.715 20.399 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -3.766 8.361 20.965 1.00 0.00 C ATOM 1014 CZ PHE B 109 -4.425 9.476 20.437 1.00 0.00 C ATOM 0 H PHE B 109 0.534 11.525 20.441 1.00 0.00 H new ATOM 0 HA PHE B 109 -0.695 11.729 23.066 1.00 0.00 H new ATOM 0 HB2 PHE B 109 0.276 9.427 21.334 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -0.387 9.198 22.940 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -1.976 11.798 20.858 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -1.980 7.635 21.918 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -4.280 11.574 19.980 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -4.253 7.397 20.967 1.00 0.00 H new ATOM 0 HZ PHE B 109 -5.432 9.380 20.059 1.00 0.00 H new ATOM 1024 N ASN B 110 2.475 11.605 22.771 1.00 0.00 N ATOM 1025 CA ASN B 110 3.776 11.491 23.418 1.00 0.00 C ATOM 1026 C ASN B 110 4.186 10.028 23.629 1.00 0.00 C ATOM 1027 O ASN B 110 4.972 9.725 24.526 1.00 0.00 O ATOM 1028 CB ASN B 110 3.787 12.299 24.720 1.00 0.00 C ATOM 1029 CG ASN B 110 3.559 13.786 24.481 1.00 0.00 C ATOM 1030 OD1 ASN B 110 4.454 14.598 24.700 1.00 0.00 O ATOM 1031 ND2 ASN B 110 2.363 14.159 24.032 1.00 0.00 N ATOM 0 H ASN B 110 2.503 12.122 21.892 1.00 0.00 H new ATOM 0 HA ASN B 110 4.530 11.916 22.755 1.00 0.00 H new ATOM 0 HB2 ASN B 110 3.014 11.918 25.388 1.00 0.00 H new ATOM 0 HB3 ASN B 110 4.743 12.157 25.225 1.00 0.00 H new ATOM 0 HD21 ASN B 110 2.168 15.145 23.859 1.00 0.00 H new ATOM 0 HD22 ASN B 110 1.642 13.459 23.860 1.00 0.00 H new ATOM 1038 N LEU B 111 3.652 9.122 22.803 1.00 0.00 N ATOM 1039 CA LEU B 111 3.889 7.688 22.897 1.00 0.00 C ATOM 1040 C LEU B 111 4.362 7.132 21.553 1.00 0.00 C ATOM 1041 O LEU B 111 4.717 7.891 20.655 1.00 0.00 O ATOM 1042 CB LEU B 111 2.611 6.996 23.389 1.00 0.00 C ATOM 1043 CG LEU B 111 2.306 7.330 24.853 1.00 0.00 C ATOM 1044 CD1 LEU B 111 0.909 6.821 25.202 1.00 0.00 C ATOM 1045 CD2 LEU B 111 3.313 6.663 25.788 1.00 0.00 C ATOM 0 H LEU B 111 3.030 9.377 22.036 1.00 0.00 H new ATOM 0 HA LEU B 111 4.683 7.491 23.617 1.00 0.00 H new ATOM 0 HB2 LEU B 111 1.771 7.300 22.765 1.00 0.00 H new ATOM 0 HB3 LEU B 111 2.717 5.917 23.278 1.00 0.00 H new ATOM 0 HG LEU B 111 2.368 8.411 24.979 1.00 0.00 H new ATOM 0 HD11 LEU B 111 0.686 7.056 26.243 1.00 0.00 H new ATOM 0 HD12 LEU B 111 0.175 7.302 24.556 1.00 0.00 H new ATOM 0 HD13 LEU B 111 0.868 5.742 25.057 1.00 0.00 H new ATOM 0 HD21 LEU B 111 3.074 6.916 26.821 1.00 0.00 H new ATOM 0 HD22 LEU B 111 3.268 5.582 25.660 1.00 0.00 H new ATOM 0 HD23 LEU B 111 4.317 7.015 25.552 1.00 0.00 H new ATOM 1057 N HIS B 112 4.369 5.804 21.415 1.00 0.00 N ATOM 1058 CA HIS B 112 4.800 5.129 20.202 1.00 0.00 C ATOM 1059 C HIS B 112 3.796 4.035 19.831 1.00 0.00 C ATOM 1060 O HIS B 112 2.797 3.850 20.527 1.00 0.00 O ATOM 1061 CB HIS B 112 6.214 4.585 20.415 1.00 0.00 C ATOM 1062 CG HIS B 112 6.854 4.055 19.159 1.00 0.00 C ATOM 1063 ND1 HIS B 112 7.167 2.740 18.899 1.00 0.00 N ATOM 1064 CD2 HIS B 112 7.229 4.797 18.072 1.00 0.00 C ATOM 1065 CE1 HIS B 112 7.716 2.694 17.671 1.00 0.00 C ATOM 1066 NE2 HIS B 112 7.774 3.922 17.127 1.00 0.00 N ATOM 0 H HIS B 112 4.071 5.166 22.153 1.00 0.00 H new ATOM 0 HA HIS B 112 4.832 5.824 19.363 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.841 5.377 20.825 1.00 0.00 H new ATOM 0 HB3 HIS B 112 6.179 3.789 21.159 1.00 0.00 H new ATOM 0 HD2 HIS B 112 7.123 5.866 17.963 1.00 0.00 H new ATOM 0 HE1 HIS B 112 8.063 1.793 17.188 1.00 0.00 H new ATOM 0 HE2 HIS B 112 8.142 4.167 16.208 1.00 0.00 H new ATOM 1074 N LEU B 113 4.055 3.310 18.737 1.00 0.00 N ATOM 1075 CA LEU B 113 3.166 2.268 18.243 1.00 0.00 C ATOM 1076 C LEU B 113 3.951 0.991 17.946 1.00 0.00 C ATOM 1077 O LEU B 113 3.689 -0.016 18.640 1.00 0.00 O ATOM 1078 CB LEU B 113 2.428 2.785 17.002 1.00 0.00 C ATOM 1079 CG LEU B 113 1.333 1.815 16.552 1.00 0.00 C ATOM 1080 CD1 LEU B 113 0.161 1.841 17.531 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.819 2.225 15.175 1.00 0.00 C ATOM 1082 OXT LEU B 113 4.804 1.032 17.031 1.00 0.00 O ATOM 0 H LEU B 113 4.894 3.435 18.170 1.00 0.00 H new ATOM 0 HA LEU B 113 2.428 2.019 19.005 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.986 3.757 17.220 1.00 0.00 H new ATOM 0 HB3 LEU B 113 3.140 2.933 16.190 1.00 0.00 H new ATOM 0 HG LEU B 113 1.757 0.812 16.516 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -0.609 1.146 17.196 1.00 0.00 H new ATOM 0 HD12 LEU B 113 0.508 1.548 18.522 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -0.254 2.848 17.575 1.00 0.00 H new ATOM 0 HD21 LEU B 113 0.039 1.533 14.857 1.00 0.00 H new ATOM 0 HD22 LEU B 113 0.410 3.234 15.225 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.640 2.201 14.458 1.00 0.00 H new