USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=14 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 Set 1.1: B 77 MET CE :methyl 164:sc= -0.729 (180deg=-1.4) USER MOD Set 1.2: B 97 LYS NZ :NH3+ 141:sc= 1.87 (180deg=0.713) USER MOD Single : B 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 53 ASN : amide:sc= -0.192 X(o=-0.19,f=-0.21) 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= -0.071 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -1.06 K(o=-1.1,f=-0.42) USER MOD Single : B 73 LYS NZ :NH3+ -140:sc= 1.4 (180deg=1.08) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 78 SER OG : rot 180:sc= -0.0783 USER MOD Single : B 84 GLN : amide:sc= 0.531 K(o=0.53,f=-1.6!) USER MOD Single : B 89 SER OG : rot 39:sc= 0.292 USER MOD Single : B 92 ASN : amide:sc= -0.759 K(o=-0.76,f=-3.8!) USER MOD Single : B 93 LYS NZ :NH3+ -163:sc= -0.032 (180deg=-0.271) USER MOD Single : B 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 102 GLN : amide:sc= -1.73! C(o=-1.7!,f=-2.1!) USER MOD Single : B 103 SER OG : rot 75:sc= 0.218 USER MOD Single : B 107 THR OG1 : rot 85:sc= 0.438 USER MOD Single : B 110 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.068) USER MOD Single : B 112 HIS : no HE2:sc= 0.391 K(o=0.39,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.248 1.795 12.818 1.00 0.00 N ATOM 72 CA PRO B 48 -3.799 2.727 13.840 1.00 0.00 C ATOM 73 C PRO B 48 -4.707 3.954 13.907 1.00 0.00 C ATOM 74 O PRO B 48 -4.624 4.739 14.850 1.00 0.00 O ATOM 75 CB PRO B 48 -2.371 3.102 13.438 1.00 0.00 C ATOM 76 CG PRO B 48 -2.375 2.947 11.918 1.00 0.00 C ATOM 77 CD PRO B 48 -3.342 1.786 11.684 1.00 0.00 C ATOM 0 HA PRO B 48 -3.832 2.287 14.837 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.125 4.121 13.737 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -1.637 2.446 13.906 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -2.712 3.857 11.422 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.379 2.725 11.534 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -3.886 1.912 10.748 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -2.807 0.838 11.617 1.00 0.00 H new ATOM 85 N VAL B 49 -5.576 4.115 12.905 1.00 0.00 N ATOM 86 CA VAL B 49 -6.530 5.210 12.839 1.00 0.00 C ATOM 87 C VAL B 49 -7.480 5.146 14.028 1.00 0.00 C ATOM 88 O VAL B 49 -7.673 6.144 14.721 1.00 0.00 O ATOM 89 CB VAL B 49 -7.315 5.120 11.528 1.00 0.00 C ATOM 90 CG1 VAL B 49 -8.381 6.210 11.473 1.00 0.00 C ATOM 91 CG2 VAL B 49 -6.370 5.278 10.336 1.00 0.00 C ATOM 0 H VAL B 49 -5.632 3.478 12.111 1.00 0.00 H new ATOM 0 HA VAL B 49 -5.996 6.160 12.873 1.00 0.00 H new ATOM 0 HB VAL B 49 -7.796 4.143 11.482 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -8.931 6.134 10.535 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.070 6.088 12.309 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -7.905 7.188 11.536 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -6.940 5.212 9.409 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -5.875 6.248 10.390 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -5.621 4.487 10.358 1.00 0.00 H new ATOM 101 N MET B 50 -8.077 3.976 14.267 1.00 0.00 N ATOM 102 CA MET B 50 -9.056 3.831 15.332 1.00 0.00 C ATOM 103 C MET B 50 -8.406 3.950 16.706 1.00 0.00 C ATOM 104 O MET B 50 -9.012 4.498 17.621 1.00 0.00 O ATOM 105 CB MET B 50 -9.787 2.494 15.183 1.00 0.00 C ATOM 106 CG MET B 50 -11.293 2.724 15.278 1.00 0.00 C ATOM 107 SD MET B 50 -11.932 3.796 13.963 1.00 0.00 S ATOM 108 CE MET B 50 -13.684 3.810 14.408 1.00 0.00 C ATOM 0 H MET B 50 -7.897 3.123 13.737 1.00 0.00 H new ATOM 0 HA MET B 50 -9.781 4.641 15.249 1.00 0.00 H new ATOM 0 HB2 MET B 50 -9.538 2.036 14.226 1.00 0.00 H new ATOM 0 HB3 MET B 50 -9.464 1.802 15.961 1.00 0.00 H new ATOM 0 HG2 MET B 50 -11.805 1.763 15.236 1.00 0.00 H new ATOM 0 HG3 MET B 50 -11.527 3.167 16.246 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.235 4.428 13.699 1.00 0.00 H new ATOM 0 HE2 MET B 50 -14.074 2.793 14.382 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.801 4.218 15.412 1.00 0.00 H new ATOM 118 N ILE B 51 -7.178 3.443 16.865 1.00 0.00 N ATOM 119 CA ILE B 51 -6.476 3.535 18.139 1.00 0.00 C ATOM 120 C ILE B 51 -6.394 4.998 18.545 1.00 0.00 C ATOM 121 O ILE B 51 -6.799 5.375 19.642 1.00 0.00 O ATOM 122 CB ILE B 51 -5.051 2.986 18.018 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.013 1.590 17.391 1.00 0.00 C ATOM 124 CG2 ILE B 51 -4.398 2.959 19.401 1.00 0.00 C ATOM 125 CD1 ILE B 51 -3.562 1.174 17.164 1.00 0.00 C ATOM 0 H ILE B 51 -6.657 2.968 16.128 1.00 0.00 H new ATOM 0 HA ILE B 51 -7.020 2.950 18.881 1.00 0.00 H new ATOM 0 HB ILE B 51 -4.496 3.648 17.353 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.510 0.873 18.044 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.555 1.589 16.445 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -3.384 2.569 19.317 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -4.365 3.970 19.808 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -4.979 2.319 20.065 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -3.534 0.180 16.718 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.080 1.886 16.494 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -3.035 1.158 18.118 1.00 0.00 H new ATOM 137 N LEU B 52 -5.863 5.818 17.637 1.00 0.00 N ATOM 138 CA LEU B 52 -5.704 7.244 17.840 1.00 0.00 C ATOM 139 C LEU B 52 -7.067 7.871 18.129 1.00 0.00 C ATOM 140 O LEU B 52 -7.223 8.606 19.104 1.00 0.00 O ATOM 141 CB LEU B 52 -5.047 7.804 16.573 1.00 0.00 C ATOM 142 CG LEU B 52 -4.402 9.185 16.747 1.00 0.00 C ATOM 143 CD1 LEU B 52 -3.733 9.576 15.432 1.00 0.00 C ATOM 144 CD2 LEU B 52 -5.411 10.279 17.088 1.00 0.00 C ATOM 0 H LEU B 52 -5.529 5.497 16.728 1.00 0.00 H new ATOM 0 HA LEU B 52 -5.072 7.474 18.698 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -4.286 7.102 16.233 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -5.799 7.865 15.786 1.00 0.00 H new ATOM 0 HG LEU B 52 -3.695 9.105 17.573 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -3.269 10.556 15.537 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -2.971 8.839 15.178 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -4.481 9.612 14.640 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -4.892 11.231 17.198 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -6.147 10.357 16.288 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -5.915 10.031 18.022 1.00 0.00 H new ATOM 156 N ASN B 53 -8.054 7.577 17.280 1.00 0.00 N ATOM 157 CA ASN B 53 -9.400 8.120 17.387 1.00 0.00 C ATOM 158 C ASN B 53 -10.150 7.620 18.629 1.00 0.00 C ATOM 159 O ASN B 53 -11.258 8.085 18.896 1.00 0.00 O ATOM 160 CB ASN B 53 -10.165 7.766 16.109 1.00 0.00 C ATOM 161 CG ASN B 53 -11.494 8.506 16.022 1.00 0.00 C ATOM 162 OD1 ASN B 53 -11.538 9.729 16.114 1.00 0.00 O ATOM 163 ND2 ASN B 53 -12.587 7.770 15.844 1.00 0.00 N ATOM 0 H ASN B 53 -7.934 6.945 16.489 1.00 0.00 H new ATOM 0 HA ASN B 53 -9.326 9.201 17.502 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -9.555 8.012 15.240 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -10.345 6.691 16.079 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -13.500 8.220 15.780 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -12.512 6.755 15.772 1.00 0.00 H new ATOM 170 N GLU B 54 -9.573 6.687 19.393 1.00 0.00 N ATOM 171 CA GLU B 54 -10.200 6.187 20.611 1.00 0.00 C ATOM 172 C GLU B 54 -9.413 6.622 21.842 1.00 0.00 C ATOM 173 O GLU B 54 -10.000 6.855 22.899 1.00 0.00 O ATOM 174 CB GLU B 54 -10.270 4.659 20.576 1.00 0.00 C ATOM 175 CG GLU B 54 -11.381 4.157 19.657 1.00 0.00 C ATOM 176 CD GLU B 54 -11.417 2.630 19.664 1.00 0.00 C ATOM 177 OE1 GLU B 54 -11.899 2.069 20.676 1.00 0.00 O ATOM 178 OE2 GLU B 54 -10.963 2.029 18.665 1.00 0.00 O ATOM 0 H GLU B 54 -8.669 6.264 19.184 1.00 0.00 H new ATOM 0 HA GLU B 54 -11.207 6.601 20.668 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -9.313 4.260 20.239 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -10.436 4.281 21.585 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -12.342 4.553 19.985 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -11.217 4.520 18.643 1.00 0.00 H new ATOM 185 N LEU B 55 -8.088 6.733 21.714 1.00 0.00 N ATOM 186 CA LEU B 55 -7.242 7.152 22.816 1.00 0.00 C ATOM 187 C LEU B 55 -7.397 8.652 23.056 1.00 0.00 C ATOM 188 O LEU B 55 -7.790 9.065 24.146 1.00 0.00 O ATOM 189 CB LEU B 55 -5.793 6.776 22.499 1.00 0.00 C ATOM 190 CG LEU B 55 -5.027 6.344 23.753 1.00 0.00 C ATOM 191 CD1 LEU B 55 -3.713 5.691 23.335 1.00 0.00 C ATOM 192 CD2 LEU B 55 -4.724 7.524 24.672 1.00 0.00 C ATOM 0 H LEU B 55 -7.583 6.536 20.850 1.00 0.00 H new ATOM 0 HA LEU B 55 -7.539 6.644 23.734 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -5.779 5.967 21.769 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -5.289 7.627 22.041 1.00 0.00 H new ATOM 0 HG LEU B 55 -5.654 5.641 24.302 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -3.162 5.381 24.223 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -3.921 4.820 22.714 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -3.116 6.405 22.769 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -4.180 7.172 25.549 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -4.117 8.255 24.138 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -5.658 7.989 24.987 1.00 0.00 H new ATOM 204 N ARG B 56 -7.088 9.464 22.041 1.00 0.00 N ATOM 205 CA ARG B 56 -7.188 10.913 22.129 1.00 0.00 C ATOM 206 C ARG B 56 -7.614 11.498 20.780 1.00 0.00 C ATOM 207 O ARG B 56 -6.764 11.941 20.009 1.00 0.00 O ATOM 208 CB ARG B 56 -5.845 11.519 22.558 1.00 0.00 C ATOM 209 CG ARG B 56 -5.468 11.219 24.010 1.00 0.00 C ATOM 210 CD ARG B 56 -6.437 11.893 24.985 1.00 0.00 C ATOM 211 NE ARG B 56 -5.979 11.753 26.372 1.00 0.00 N ATOM 212 CZ ARG B 56 -6.282 10.734 27.182 1.00 0.00 C ATOM 213 NH1 ARG B 56 -7.043 9.725 26.765 1.00 0.00 N ATOM 214 NH2 ARG B 56 -5.818 10.722 28.429 1.00 0.00 N ATOM 0 H ARG B 56 -6.761 9.128 21.135 1.00 0.00 H new ATOM 0 HA ARG B 56 -7.941 11.160 22.878 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -5.060 11.140 21.903 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -5.883 12.599 22.418 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -5.473 10.142 24.175 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -4.453 11.566 24.204 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -6.531 12.950 24.736 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -7.428 11.451 24.880 1.00 0.00 H new ATOM 0 HE ARG B 56 -5.383 12.491 26.747 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -7.406 9.720 25.812 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -7.263 8.956 27.398 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -5.234 11.488 28.763 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -6.047 9.946 29.051 1.00 0.00 H new ATOM 228 N PRO B 57 -8.919 11.511 20.483 1.00 0.00 N ATOM 229 CA PRO B 57 -9.454 12.136 19.284 1.00 0.00 C ATOM 230 C PRO B 57 -9.371 13.658 19.407 1.00 0.00 C ATOM 231 O PRO B 57 -8.949 14.179 20.439 1.00 0.00 O ATOM 232 CB PRO B 57 -10.903 11.654 19.204 1.00 0.00 C ATOM 233 CG PRO B 57 -11.278 11.445 20.669 1.00 0.00 C ATOM 234 CD PRO B 57 -9.978 10.928 21.284 1.00 0.00 C ATOM 0 HA PRO B 57 -8.899 11.872 18.384 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -11.547 12.391 18.724 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -10.990 10.732 18.630 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -11.606 12.373 21.138 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -12.091 10.727 20.780 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -9.891 11.226 22.329 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -9.936 9.839 21.259 1.00 0.00 H new ATOM 242 N GLY B 58 -9.774 14.378 18.354 1.00 0.00 N ATOM 243 CA GLY B 58 -9.739 15.834 18.349 1.00 0.00 C ATOM 244 C GLY B 58 -8.724 16.368 17.346 1.00 0.00 C ATOM 245 O GLY B 58 -7.891 17.204 17.693 1.00 0.00 O ATOM 0 H GLY B 58 -10.130 13.967 17.491 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -10.729 16.221 18.107 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -9.490 16.196 19.347 1.00 0.00 H new ATOM 249 N LEU B 59 -8.794 15.885 16.103 1.00 0.00 N ATOM 250 CA LEU B 59 -7.863 16.236 15.047 1.00 0.00 C ATOM 251 C LEU B 59 -8.613 16.583 13.765 1.00 0.00 C ATOM 252 O LEU B 59 -9.844 16.593 13.736 1.00 0.00 O ATOM 253 CB LEU B 59 -6.903 15.066 14.825 1.00 0.00 C ATOM 254 CG LEU B 59 -7.586 13.702 14.909 1.00 0.00 C ATOM 255 CD1 LEU B 59 -8.716 13.565 13.896 1.00 0.00 C ATOM 256 CD2 LEU B 59 -6.514 12.671 14.602 1.00 0.00 C ATOM 0 H LEU B 59 -9.515 15.228 15.805 1.00 0.00 H new ATOM 0 HA LEU B 59 -7.291 17.117 15.338 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -6.434 15.170 13.847 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -6.106 15.112 15.567 1.00 0.00 H new ATOM 0 HG LEU B 59 -8.027 13.569 15.897 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -9.173 12.580 13.992 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -9.467 14.333 14.082 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -8.318 13.684 12.888 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -6.947 11.672 14.648 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -6.114 12.848 13.604 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -5.711 12.752 15.334 1.00 0.00 H new ATOM 268 N LYS B 60 -7.855 16.865 12.703 1.00 0.00 N ATOM 269 CA LYS B 60 -8.409 17.217 11.405 1.00 0.00 C ATOM 270 C LYS B 60 -7.561 16.627 10.282 1.00 0.00 C ATOM 271 O LYS B 60 -6.437 17.070 10.063 1.00 0.00 O ATOM 272 CB LYS B 60 -8.465 18.737 11.264 1.00 0.00 C ATOM 273 CG LYS B 60 -9.416 19.373 12.281 1.00 0.00 C ATOM 274 CD LYS B 60 -9.282 20.894 12.256 1.00 0.00 C ATOM 275 CE LYS B 60 -7.880 21.272 12.732 1.00 0.00 C ATOM 276 NZ LYS B 60 -7.716 22.737 12.807 1.00 0.00 N ATOM 0 H LYS B 60 -6.835 16.854 12.725 1.00 0.00 H new ATOM 0 HA LYS B 60 -9.416 16.807 11.333 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -7.465 19.150 11.395 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -8.787 18.996 10.255 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -10.444 19.088 12.055 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -9.194 18.998 13.280 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -9.453 21.272 11.248 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -10.035 21.350 12.899 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -7.696 20.833 13.712 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -7.138 20.855 12.051 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -6.754 22.962 13.133 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -7.869 23.152 11.866 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -8.409 23.130 13.475 1.00 0.00 H new ATOM 290 N TYR B 61 -8.086 15.629 9.566 1.00 0.00 N ATOM 291 CA TYR B 61 -7.379 15.054 8.430 1.00 0.00 C ATOM 292 C TYR B 61 -7.616 15.865 7.164 1.00 0.00 C ATOM 293 O TYR B 61 -8.613 16.574 7.029 1.00 0.00 O ATOM 294 CB TYR B 61 -7.813 13.605 8.216 1.00 0.00 C ATOM 295 CG TYR B 61 -7.212 12.654 9.226 1.00 0.00 C ATOM 296 CD1 TYR B 61 -7.741 12.583 10.521 1.00 0.00 C ATOM 297 CD2 TYR B 61 -6.120 11.847 8.868 1.00 0.00 C ATOM 298 CE1 TYR B 61 -7.173 11.721 11.469 1.00 0.00 C ATOM 299 CE2 TYR B 61 -5.564 10.961 9.801 1.00 0.00 C ATOM 300 CZ TYR B 61 -6.089 10.896 11.109 1.00 0.00 C ATOM 301 OH TYR B 61 -5.552 10.043 12.024 1.00 0.00 O ATOM 0 H TYR B 61 -8.995 15.207 9.756 1.00 0.00 H new ATOM 0 HA TYR B 61 -6.312 15.078 8.651 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -8.900 13.545 8.271 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -7.526 13.290 7.213 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -8.590 13.195 10.790 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -5.708 11.909 7.872 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -7.566 11.689 12.475 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -4.735 10.329 9.519 1.00 0.00 H new ATOM 0 HH TYR B 61 -6.246 9.762 12.656 1.00 0.00 H new ATOM 311 N ASP B 62 -6.665 15.738 6.239 1.00 0.00 N ATOM 312 CA ASP B 62 -6.702 16.352 4.926 1.00 0.00 C ATOM 313 C ASP B 62 -6.149 15.361 3.910 1.00 0.00 C ATOM 314 O ASP B 62 -4.995 14.958 4.015 1.00 0.00 O ATOM 315 CB ASP B 62 -5.873 17.638 4.923 1.00 0.00 C ATOM 316 CG ASP B 62 -6.503 18.724 5.794 1.00 0.00 C ATOM 317 OD1 ASP B 62 -7.509 19.315 5.338 1.00 0.00 O ATOM 318 OD2 ASP B 62 -5.976 18.955 6.903 1.00 0.00 O ATOM 0 H ASP B 62 -5.822 15.185 6.395 1.00 0.00 H new ATOM 0 HA ASP B 62 -7.728 16.610 4.665 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -4.867 17.422 5.283 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -5.774 18.004 3.901 1.00 0.00 H new ATOM 323 N PHE B 63 -6.955 14.959 2.924 1.00 0.00 N ATOM 324 CA PHE B 63 -6.474 14.083 1.865 1.00 0.00 C ATOM 325 C PHE B 63 -5.767 14.913 0.795 1.00 0.00 C ATOM 326 O PHE B 63 -6.226 16.001 0.444 1.00 0.00 O ATOM 327 CB PHE B 63 -7.648 13.311 1.272 1.00 0.00 C ATOM 328 CG PHE B 63 -7.288 12.519 0.038 1.00 0.00 C ATOM 329 CD1 PHE B 63 -6.753 11.230 0.163 1.00 0.00 C ATOM 330 CD2 PHE B 63 -7.487 13.073 -1.236 1.00 0.00 C ATOM 331 CE1 PHE B 63 -6.410 10.499 -0.983 1.00 0.00 C ATOM 332 CE2 PHE B 63 -7.143 12.344 -2.380 1.00 0.00 C ATOM 333 CZ PHE B 63 -6.606 11.057 -2.255 1.00 0.00 C ATOM 0 H PHE B 63 -7.936 15.226 2.841 1.00 0.00 H new ATOM 0 HA PHE B 63 -5.759 13.367 2.271 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -8.044 12.632 2.027 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -8.445 14.012 1.024 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -6.605 10.800 1.142 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -7.906 14.063 -1.334 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -5.995 9.507 -0.887 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -7.292 12.774 -3.359 1.00 0.00 H new ATOM 0 HZ PHE B 63 -6.343 10.494 -3.138 1.00 0.00 H new ATOM 343 N LEU B 64 -4.649 14.392 0.280 1.00 0.00 N ATOM 344 CA LEU B 64 -3.814 15.083 -0.690 1.00 0.00 C ATOM 345 C LEU B 64 -3.715 14.251 -1.975 1.00 0.00 C ATOM 346 O LEU B 64 -3.949 13.041 -1.973 1.00 0.00 O ATOM 347 CB LEU B 64 -2.427 15.360 -0.087 1.00 0.00 C ATOM 348 CG LEU B 64 -2.350 16.461 0.989 1.00 0.00 C ATOM 349 CD1 LEU B 64 -2.795 17.815 0.444 1.00 0.00 C ATOM 350 CD2 LEU B 64 -3.201 16.180 2.214 1.00 0.00 C ATOM 0 H LEU B 64 -4.300 13.467 0.532 1.00 0.00 H new ATOM 0 HA LEU B 64 -4.264 16.043 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -2.053 14.433 0.347 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -1.750 15.628 -0.898 1.00 0.00 H new ATOM 0 HG LEU B 64 -1.299 16.475 1.278 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -2.727 18.565 1.232 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -2.151 18.102 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -3.826 17.747 0.097 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -3.095 16.998 2.926 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -4.246 16.089 1.918 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -2.874 15.250 2.679 1.00 0.00 H new ATOM 362 N SER B 65 -3.361 14.933 -3.070 1.00 0.00 N ATOM 363 CA SER B 65 -3.436 14.442 -4.441 1.00 0.00 C ATOM 364 C SER B 65 -2.724 13.116 -4.709 1.00 0.00 C ATOM 365 O SER B 65 -2.034 12.570 -3.851 1.00 0.00 O ATOM 366 CB SER B 65 -2.895 15.520 -5.383 1.00 0.00 C ATOM 367 OG SER B 65 -3.581 16.739 -5.173 1.00 0.00 O ATOM 0 H SER B 65 -2.999 15.885 -3.017 1.00 0.00 H new ATOM 0 HA SER B 65 -4.490 14.232 -4.622 1.00 0.00 H new ATOM 0 HB2 SER B 65 -1.828 15.661 -5.212 1.00 0.00 H new ATOM 0 HB3 SER B 65 -3.013 15.201 -6.419 1.00 0.00 H new ATOM 0 HG SER B 65 -3.226 17.423 -5.779 1.00 0.00 H new ATOM 373 N GLU B 66 -2.898 12.596 -5.927 1.00 0.00 N ATOM 374 CA GLU B 66 -2.363 11.306 -6.343 1.00 0.00 C ATOM 375 C GLU B 66 -1.441 11.424 -7.555 1.00 0.00 C ATOM 376 O GLU B 66 -1.292 12.495 -8.145 1.00 0.00 O ATOM 377 CB GLU B 66 -3.515 10.329 -6.615 1.00 0.00 C ATOM 378 CG GLU B 66 -4.689 10.922 -7.401 1.00 0.00 C ATOM 379 CD GLU B 66 -4.258 11.635 -8.681 1.00 0.00 C ATOM 380 OE1 GLU B 66 -3.862 10.928 -9.632 1.00 0.00 O ATOM 381 OE2 GLU B 66 -4.330 12.885 -8.695 1.00 0.00 O ATOM 0 H GLU B 66 -3.424 13.071 -6.661 1.00 0.00 H new ATOM 0 HA GLU B 66 -1.752 10.918 -5.528 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -3.124 9.472 -7.164 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -3.887 9.954 -5.662 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -5.388 10.125 -7.655 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -5.226 11.625 -6.764 1.00 0.00 H new ATOM 388 N SER B 67 -0.818 10.299 -7.922 1.00 0.00 N ATOM 389 CA SER B 67 0.060 10.187 -9.078 1.00 0.00 C ATOM 390 C SER B 67 0.159 8.720 -9.498 1.00 0.00 C ATOM 391 O SER B 67 -0.377 7.844 -8.821 1.00 0.00 O ATOM 392 CB SER B 67 1.442 10.737 -8.714 1.00 0.00 C ATOM 393 OG SER B 67 2.263 10.798 -9.862 1.00 0.00 O ATOM 0 H SER B 67 -0.917 9.424 -7.407 1.00 0.00 H new ATOM 0 HA SER B 67 -0.341 10.763 -9.912 1.00 0.00 H new ATOM 0 HB2 SER B 67 1.342 11.730 -8.277 1.00 0.00 H new ATOM 0 HB3 SER B 67 1.907 10.102 -7.960 1.00 0.00 H new ATOM 0 HG SER B 67 3.143 11.153 -9.616 1.00 0.00 H new ATOM 399 N GLY B 68 0.843 8.446 -10.612 1.00 0.00 N ATOM 400 CA GLY B 68 1.057 7.091 -11.098 1.00 0.00 C ATOM 401 C GLY B 68 -0.075 6.604 -12.002 1.00 0.00 C ATOM 402 O GLY B 68 -1.019 7.339 -12.291 1.00 0.00 O ATOM 0 H GLY B 68 1.264 9.165 -11.201 1.00 0.00 H new ATOM 0 HA2 GLY B 68 1.998 7.050 -11.647 1.00 0.00 H new ATOM 0 HA3 GLY B 68 1.154 6.415 -10.248 1.00 0.00 H new ATOM 406 N GLU B 69 0.035 5.347 -12.443 1.00 0.00 N ATOM 407 CA GLU B 69 -0.920 4.690 -13.328 1.00 0.00 C ATOM 408 C GLU B 69 -1.544 3.489 -12.616 1.00 0.00 C ATOM 409 O GLU B 69 -1.210 3.214 -11.466 1.00 0.00 O ATOM 410 CB GLU B 69 -0.212 4.276 -14.619 1.00 0.00 C ATOM 411 CG GLU B 69 0.248 5.511 -15.397 1.00 0.00 C ATOM 412 CD GLU B 69 0.933 5.116 -16.705 1.00 0.00 C ATOM 413 OE1 GLU B 69 0.205 4.714 -17.641 1.00 0.00 O ATOM 414 OE2 GLU B 69 2.179 5.217 -16.760 1.00 0.00 O ATOM 0 H GLU B 69 0.816 4.744 -12.184 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.725 5.377 -13.587 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.646 3.646 -14.384 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.885 3.680 -15.235 1.00 0.00 H new ATOM 0 HG2 GLU B 69 -0.609 6.150 -15.611 1.00 0.00 H new ATOM 0 HG3 GLU B 69 0.936 6.095 -14.785 1.00 0.00 H new ATOM 421 N SER B 70 -2.448 2.767 -13.285 1.00 0.00 N ATOM 422 CA SER B 70 -3.205 1.658 -12.703 1.00 0.00 C ATOM 423 C SER B 70 -2.343 0.501 -12.180 1.00 0.00 C ATOM 424 O SER B 70 -2.890 -0.503 -11.728 1.00 0.00 O ATOM 425 CB SER B 70 -4.204 1.133 -13.735 1.00 0.00 C ATOM 426 OG SER B 70 -5.041 2.185 -14.170 1.00 0.00 O ATOM 0 H SER B 70 -2.677 2.941 -14.264 1.00 0.00 H new ATOM 0 HA SER B 70 -3.714 2.064 -11.829 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.672 0.705 -14.584 1.00 0.00 H new ATOM 0 HB3 SER B 70 -4.805 0.335 -13.300 1.00 0.00 H new ATOM 0 HG SER B 70 -5.678 1.844 -14.832 1.00 0.00 H new ATOM 432 N HIS B 71 -1.015 0.621 -12.231 1.00 0.00 N ATOM 433 CA HIS B 71 -0.088 -0.410 -11.779 1.00 0.00 C ATOM 434 C HIS B 71 0.970 0.156 -10.827 1.00 0.00 C ATOM 435 O HIS B 71 1.825 -0.586 -10.349 1.00 0.00 O ATOM 436 CB HIS B 71 0.572 -1.043 -13.002 1.00 0.00 C ATOM 437 CG HIS B 71 1.156 -0.015 -13.933 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.483 0.619 -14.953 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.439 0.461 -13.916 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.340 1.484 -15.520 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.548 1.415 -14.932 1.00 0.00 N ATOM 0 H HIS B 71 -0.549 1.452 -12.594 1.00 0.00 H new ATOM 0 HA HIS B 71 -0.643 -1.164 -11.221 1.00 0.00 H new ATOM 0 HB2 HIS B 71 1.359 -1.723 -12.676 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.163 -1.641 -13.540 1.00 0.00 H new ATOM 0 HD2 HIS B 71 3.224 0.155 -13.241 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.093 2.145 -16.337 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.379 1.952 -15.179 1.00 0.00 H new ATOM 449 N ALA B 72 0.915 1.462 -10.551 1.00 0.00 N ATOM 450 CA ALA B 72 1.870 2.138 -9.685 1.00 0.00 C ATOM 451 C ALA B 72 1.204 3.289 -8.925 1.00 0.00 C ATOM 452 O ALA B 72 1.891 4.103 -8.311 1.00 0.00 O ATOM 453 CB ALA B 72 3.028 2.655 -10.540 1.00 0.00 C ATOM 0 H ALA B 72 0.197 2.081 -10.929 1.00 0.00 H new ATOM 0 HA ALA B 72 2.246 1.433 -8.943 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.751 3.164 -9.903 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.512 1.817 -11.042 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.647 3.353 -11.285 1.00 0.00 H new ATOM 459 N LYS B 73 -0.133 3.356 -8.968 1.00 0.00 N ATOM 460 CA LYS B 73 -0.905 4.449 -8.399 1.00 0.00 C ATOM 461 C LYS B 73 -0.577 4.662 -6.927 1.00 0.00 C ATOM 462 O LYS B 73 -0.333 3.707 -6.190 1.00 0.00 O ATOM 463 CB LYS B 73 -2.401 4.156 -8.578 1.00 0.00 C ATOM 464 CG LYS B 73 -3.244 5.428 -8.467 1.00 0.00 C ATOM 465 CD LYS B 73 -3.096 6.284 -9.726 1.00 0.00 C ATOM 466 CE LYS B 73 -3.741 7.654 -9.527 1.00 0.00 C ATOM 467 NZ LYS B 73 -3.588 8.477 -10.741 1.00 0.00 N ATOM 0 H LYS B 73 -0.709 2.638 -9.407 1.00 0.00 H new ATOM 0 HA LYS B 73 -0.644 5.368 -8.924 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.567 3.693 -9.551 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.724 3.438 -7.824 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.292 5.165 -8.321 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -2.934 6.001 -7.593 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -2.040 6.405 -9.967 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.560 5.778 -10.572 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.799 7.534 -9.292 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -3.281 8.159 -8.677 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -3.374 9.458 -10.471 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -2.811 8.100 -11.320 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -4.471 8.454 -11.290 1.00 0.00 H new ATOM 481 N SER B 74 -0.575 5.927 -6.509 1.00 0.00 N ATOM 482 CA SER B 74 -0.394 6.300 -5.117 1.00 0.00 C ATOM 483 C SER B 74 -1.279 7.496 -4.792 1.00 0.00 C ATOM 484 O SER B 74 -1.641 8.271 -5.675 1.00 0.00 O ATOM 485 CB SER B 74 1.075 6.626 -4.840 1.00 0.00 C ATOM 486 OG SER B 74 1.524 7.659 -5.695 1.00 0.00 O ATOM 0 H SER B 74 -0.700 6.723 -7.135 1.00 0.00 H new ATOM 0 HA SER B 74 -0.681 5.463 -4.481 1.00 0.00 H new ATOM 0 HB2 SER B 74 1.196 6.929 -3.800 1.00 0.00 H new ATOM 0 HB3 SER B 74 1.685 5.735 -4.986 1.00 0.00 H new ATOM 0 HG SER B 74 2.465 7.856 -5.504 1.00 0.00 H new ATOM 492 N PHE B 75 -1.620 7.635 -3.512 1.00 0.00 N ATOM 493 CA PHE B 75 -2.455 8.700 -2.986 1.00 0.00 C ATOM 494 C PHE B 75 -1.840 9.137 -1.668 1.00 0.00 C ATOM 495 O PHE B 75 -1.047 8.389 -1.102 1.00 0.00 O ATOM 496 CB PHE B 75 -3.876 8.171 -2.762 1.00 0.00 C ATOM 497 CG PHE B 75 -4.462 7.436 -3.947 1.00 0.00 C ATOM 498 CD1 PHE B 75 -4.075 6.114 -4.208 1.00 0.00 C ATOM 499 CD2 PHE B 75 -5.392 8.067 -4.787 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.600 5.427 -5.309 1.00 0.00 C ATOM 501 CE2 PHE B 75 -5.923 7.381 -5.887 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.526 6.063 -6.147 1.00 0.00 C ATOM 0 H PHE B 75 -1.309 6.983 -2.792 1.00 0.00 H new ATOM 0 HA PHE B 75 -2.511 9.540 -3.678 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -3.870 7.502 -1.901 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -4.527 9.008 -2.511 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.368 5.623 -3.556 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -5.699 9.083 -4.585 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.293 4.412 -5.512 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -6.638 7.868 -6.534 1.00 0.00 H new ATOM 0 HZ PHE B 75 -5.935 5.535 -6.996 1.00 0.00 H new ATOM 512 N VAL B 76 -2.179 10.323 -1.160 1.00 0.00 N ATOM 513 CA VAL B 76 -1.626 10.694 0.131 1.00 0.00 C ATOM 514 C VAL B 76 -2.706 11.280 1.021 1.00 0.00 C ATOM 515 O VAL B 76 -3.700 11.827 0.559 1.00 0.00 O ATOM 516 CB VAL B 76 -0.368 11.565 -0.033 1.00 0.00 C ATOM 517 CG1 VAL B 76 -0.454 12.525 -1.213 1.00 0.00 C ATOM 518 CG2 VAL B 76 -0.020 12.341 1.236 1.00 0.00 C ATOM 0 H VAL B 76 -2.799 11.005 -1.597 1.00 0.00 H new ATOM 0 HA VAL B 76 -1.275 9.804 0.653 1.00 0.00 H new ATOM 0 HB VAL B 76 0.434 10.855 -0.235 1.00 0.00 H new ATOM 0 HG11 VAL B 76 0.464 13.110 -1.274 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -0.584 11.958 -2.135 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -1.303 13.195 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL B 76 0.875 12.938 1.063 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -0.849 12.998 1.500 1.00 0.00 H new ATOM 0 HG23 VAL B 76 0.162 11.641 2.052 1.00 0.00 H new ATOM 528 N MET B 77 -2.482 11.148 2.324 1.00 0.00 N ATOM 529 CA MET B 77 -3.397 11.572 3.356 1.00 0.00 C ATOM 530 C MET B 77 -2.549 12.214 4.441 1.00 0.00 C ATOM 531 O MET B 77 -1.517 11.669 4.828 1.00 0.00 O ATOM 532 CB MET B 77 -4.145 10.331 3.850 1.00 0.00 C ATOM 533 CG MET B 77 -5.179 10.650 4.914 1.00 0.00 C ATOM 534 SD MET B 77 -6.370 11.920 4.427 1.00 0.00 S ATOM 535 CE MET B 77 -7.766 11.389 5.441 1.00 0.00 C ATOM 0 H MET B 77 -1.629 10.729 2.694 1.00 0.00 H new ATOM 0 HA MET B 77 -4.141 12.293 3.016 1.00 0.00 H new ATOM 0 HB2 MET B 77 -4.637 9.849 3.005 1.00 0.00 H new ATOM 0 HB3 MET B 77 -3.427 9.616 4.251 1.00 0.00 H new ATOM 0 HG2 MET B 77 -5.719 9.737 5.166 1.00 0.00 H new ATOM 0 HG3 MET B 77 -4.666 10.976 5.818 1.00 0.00 H new ATOM 0 HE1 MET B 77 -8.498 12.194 5.502 1.00 0.00 H new ATOM 0 HE2 MET B 77 -8.229 10.511 4.991 1.00 0.00 H new ATOM 0 HE3 MET B 77 -7.415 11.141 6.443 1.00 0.00 H new ATOM 545 N SER B 78 -2.984 13.371 4.926 1.00 0.00 N ATOM 546 CA SER B 78 -2.225 14.165 5.871 1.00 0.00 C ATOM 547 C SER B 78 -3.138 14.549 7.028 1.00 0.00 C ATOM 548 O SER B 78 -4.349 14.347 6.949 1.00 0.00 O ATOM 549 CB SER B 78 -1.652 15.367 5.115 1.00 0.00 C ATOM 550 OG SER B 78 -0.838 14.915 4.053 1.00 0.00 O ATOM 0 H SER B 78 -3.881 13.783 4.669 1.00 0.00 H new ATOM 0 HA SER B 78 -1.387 13.618 6.303 1.00 0.00 H new ATOM 0 HB2 SER B 78 -2.462 15.986 4.728 1.00 0.00 H new ATOM 0 HB3 SER B 78 -1.070 15.992 5.792 1.00 0.00 H new ATOM 0 HG SER B 78 -0.474 15.686 3.569 1.00 0.00 H new ATOM 556 N VAL B 79 -2.583 15.102 8.108 1.00 0.00 N ATOM 557 CA VAL B 79 -3.392 15.398 9.281 1.00 0.00 C ATOM 558 C VAL B 79 -2.895 16.644 9.997 1.00 0.00 C ATOM 559 O VAL B 79 -1.762 17.078 9.802 1.00 0.00 O ATOM 560 CB VAL B 79 -3.361 14.225 10.277 1.00 0.00 C ATOM 561 CG1 VAL B 79 -4.683 14.131 11.032 1.00 0.00 C ATOM 562 CG2 VAL B 79 -3.005 12.877 9.658 1.00 0.00 C ATOM 0 H VAL B 79 -1.597 15.348 8.191 1.00 0.00 H new ATOM 0 HA VAL B 79 -4.410 15.563 8.929 1.00 0.00 H new ATOM 0 HB VAL B 79 -2.550 14.452 10.969 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -4.644 13.296 11.732 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -4.855 15.057 11.581 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -5.496 13.972 10.324 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -3.007 12.109 10.432 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -3.739 12.623 8.893 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -2.015 12.934 9.206 1.00 0.00 H new ATOM 572 N VAL B 80 -3.765 17.208 10.834 1.00 0.00 N ATOM 573 CA VAL B 80 -3.437 18.268 11.769 1.00 0.00 C ATOM 574 C VAL B 80 -4.025 17.879 13.115 1.00 0.00 C ATOM 575 O VAL B 80 -5.242 17.829 13.282 1.00 0.00 O ATOM 576 CB VAL B 80 -3.976 19.624 11.311 1.00 0.00 C ATOM 577 CG1 VAL B 80 -3.643 20.677 12.370 1.00 0.00 C ATOM 578 CG2 VAL B 80 -3.340 20.038 9.986 1.00 0.00 C ATOM 0 H VAL B 80 -4.745 16.927 10.877 1.00 0.00 H new ATOM 0 HA VAL B 80 -2.355 18.380 11.834 1.00 0.00 H new ATOM 0 HB VAL B 80 -5.055 19.545 11.176 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -4.024 21.647 12.051 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -4.105 20.399 13.317 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -2.562 20.736 12.497 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -3.737 21.005 9.678 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -2.259 20.112 10.108 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -3.569 19.293 9.224 1.00 0.00 H new ATOM 588 N VAL B 81 -3.147 17.603 14.075 1.00 0.00 N ATOM 589 CA VAL B 81 -3.538 17.188 15.413 1.00 0.00 C ATOM 590 C VAL B 81 -2.661 17.925 16.419 1.00 0.00 C ATOM 591 O VAL B 81 -1.462 18.069 16.197 1.00 0.00 O ATOM 592 CB VAL B 81 -3.395 15.665 15.541 1.00 0.00 C ATOM 593 CG1 VAL B 81 -2.033 15.184 15.048 1.00 0.00 C ATOM 594 CG2 VAL B 81 -3.606 15.225 16.989 1.00 0.00 C ATOM 0 H VAL B 81 -2.137 17.662 13.942 1.00 0.00 H new ATOM 0 HA VAL B 81 -4.581 17.437 15.610 1.00 0.00 H new ATOM 0 HB VAL B 81 -4.163 15.213 14.913 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -1.969 14.101 15.154 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -1.910 15.453 13.999 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -1.246 15.653 15.638 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -3.501 14.142 17.059 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -2.863 15.704 17.627 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -4.605 15.514 17.315 1.00 0.00 H new ATOM 604 N ASP B 82 -3.252 18.392 17.524 1.00 0.00 N ATOM 605 CA ASP B 82 -2.541 19.145 18.553 1.00 0.00 C ATOM 606 C ASP B 82 -1.832 20.389 17.994 1.00 0.00 C ATOM 607 O ASP B 82 -1.018 21.006 18.680 1.00 0.00 O ATOM 608 CB ASP B 82 -1.588 18.192 19.286 1.00 0.00 C ATOM 609 CG ASP B 82 -0.878 18.858 20.464 1.00 0.00 C ATOM 610 OD1 ASP B 82 -1.590 19.353 21.365 1.00 0.00 O ATOM 611 OD2 ASP B 82 0.373 18.862 20.447 1.00 0.00 O ATOM 0 H ASP B 82 -4.242 18.255 17.727 1.00 0.00 H new ATOM 0 HA ASP B 82 -3.262 19.542 19.268 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -2.149 17.330 19.646 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -0.844 17.817 18.583 1.00 0.00 H new ATOM 616 N GLY B 83 -2.135 20.766 16.748 1.00 0.00 N ATOM 617 CA GLY B 83 -1.515 21.898 16.074 1.00 0.00 C ATOM 618 C GLY B 83 -0.333 21.456 15.219 1.00 0.00 C ATOM 619 O GLY B 83 0.179 22.238 14.419 1.00 0.00 O ATOM 0 H GLY B 83 -2.828 20.283 16.176 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -2.253 22.399 15.447 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -1.179 22.625 16.814 1.00 0.00 H new ATOM 623 N GLN B 84 0.099 20.204 15.387 1.00 0.00 N ATOM 624 CA GLN B 84 1.170 19.620 14.606 1.00 0.00 C ATOM 625 C GLN B 84 0.623 19.195 13.245 1.00 0.00 C ATOM 626 O GLN B 84 -0.589 19.209 13.034 1.00 0.00 O ATOM 627 CB GLN B 84 1.735 18.409 15.355 1.00 0.00 C ATOM 628 CG GLN B 84 2.249 18.813 16.736 1.00 0.00 C ATOM 629 CD GLN B 84 2.799 17.619 17.507 1.00 0.00 C ATOM 630 OE1 GLN B 84 3.616 16.862 16.993 1.00 0.00 O ATOM 631 NE2 GLN B 84 2.356 17.440 18.749 1.00 0.00 N ATOM 0 H GLN B 84 -0.295 19.567 16.079 1.00 0.00 H new ATOM 0 HA GLN B 84 1.967 20.348 14.456 1.00 0.00 H new ATOM 0 HB2 GLN B 84 0.962 17.648 15.459 1.00 0.00 H new ATOM 0 HB3 GLN B 84 2.545 17.964 14.777 1.00 0.00 H new ATOM 0 HG2 GLN B 84 3.029 19.566 16.627 1.00 0.00 H new ATOM 0 HG3 GLN B 84 1.440 19.272 17.305 1.00 0.00 H new ATOM 0 HE21 GLN B 84 1.676 18.088 19.146 1.00 0.00 H new ATOM 0 HE22 GLN B 84 2.696 16.654 19.304 1.00 0.00 H new ATOM 640 N PHE B 85 1.505 18.817 12.317 1.00 0.00 N ATOM 641 CA PHE B 85 1.095 18.374 10.993 1.00 0.00 C ATOM 642 C PHE B 85 1.795 17.069 10.634 1.00 0.00 C ATOM 643 O PHE B 85 2.945 16.847 11.013 1.00 0.00 O ATOM 644 CB PHE B 85 1.422 19.456 9.962 1.00 0.00 C ATOM 645 CG PHE B 85 1.230 18.993 8.534 1.00 0.00 C ATOM 646 CD1 PHE B 85 -0.054 18.941 7.974 1.00 0.00 C ATOM 647 CD2 PHE B 85 2.340 18.607 7.767 1.00 0.00 C ATOM 648 CE1 PHE B 85 -0.230 18.497 6.655 1.00 0.00 C ATOM 649 CE2 PHE B 85 2.165 18.169 6.447 1.00 0.00 C ATOM 650 CZ PHE B 85 0.880 18.113 5.891 1.00 0.00 C ATOM 0 H PHE B 85 2.514 18.811 12.465 1.00 0.00 H new ATOM 0 HA PHE B 85 0.019 18.199 10.993 1.00 0.00 H new ATOM 0 HB2 PHE B 85 0.790 20.325 10.144 1.00 0.00 H new ATOM 0 HB3 PHE B 85 2.454 19.778 10.097 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -0.910 19.243 8.559 1.00 0.00 H new ATOM 0 HD2 PHE B 85 3.331 18.647 8.195 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -1.221 18.451 6.228 1.00 0.00 H new ATOM 0 HE2 PHE B 85 3.021 17.875 5.858 1.00 0.00 H new ATOM 0 HZ PHE B 85 0.745 17.774 4.874 1.00 0.00 H new ATOM 660 N PHE B 86 1.088 16.210 9.896 1.00 0.00 N ATOM 661 CA PHE B 86 1.614 14.928 9.454 1.00 0.00 C ATOM 662 C PHE B 86 1.161 14.627 8.029 1.00 0.00 C ATOM 663 O PHE B 86 0.218 15.237 7.534 1.00 0.00 O ATOM 664 CB PHE B 86 1.140 13.837 10.415 1.00 0.00 C ATOM 665 CG PHE B 86 1.576 14.093 11.838 1.00 0.00 C ATOM 666 CD1 PHE B 86 0.819 14.934 12.668 1.00 0.00 C ATOM 667 CD2 PHE B 86 2.743 13.494 12.329 1.00 0.00 C ATOM 668 CE1 PHE B 86 1.244 15.201 13.975 1.00 0.00 C ATOM 669 CE2 PHE B 86 3.159 13.748 13.642 1.00 0.00 C ATOM 670 CZ PHE B 86 2.412 14.601 14.466 1.00 0.00 C ATOM 0 H PHE B 86 0.132 16.390 9.590 1.00 0.00 H new ATOM 0 HA PHE B 86 2.703 14.961 9.456 1.00 0.00 H new ATOM 0 HB2 PHE B 86 0.053 13.771 10.377 1.00 0.00 H new ATOM 0 HB3 PHE B 86 1.529 12.873 10.087 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -0.094 15.376 12.298 1.00 0.00 H new ATOM 0 HD2 PHE B 86 3.321 12.837 11.696 1.00 0.00 H new ATOM 0 HE1 PHE B 86 0.673 15.868 14.604 1.00 0.00 H new ATOM 0 HE2 PHE B 86 4.058 13.285 14.021 1.00 0.00 H new ATOM 0 HZ PHE B 86 2.736 14.796 15.478 1.00 0.00 H new ATOM 680 N GLU B 87 1.840 13.683 7.377 1.00 0.00 N ATOM 681 CA GLU B 87 1.548 13.263 6.013 1.00 0.00 C ATOM 682 C GLU B 87 1.869 11.773 5.882 1.00 0.00 C ATOM 683 O GLU B 87 2.624 11.226 6.687 1.00 0.00 O ATOM 684 CB GLU B 87 2.377 14.130 5.060 1.00 0.00 C ATOM 685 CG GLU B 87 2.282 13.675 3.604 1.00 0.00 C ATOM 686 CD GLU B 87 3.013 14.651 2.683 1.00 0.00 C ATOM 687 OE1 GLU B 87 2.369 15.630 2.245 1.00 0.00 O ATOM 688 OE2 GLU B 87 4.214 14.409 2.424 1.00 0.00 O ATOM 0 H GLU B 87 2.624 13.181 7.794 1.00 0.00 H new ATOM 0 HA GLU B 87 0.496 13.395 5.760 1.00 0.00 H new ATOM 0 HB2 GLU B 87 2.042 15.165 5.134 1.00 0.00 H new ATOM 0 HB3 GLU B 87 3.421 14.110 5.374 1.00 0.00 H new ATOM 0 HG2 GLU B 87 2.712 12.679 3.501 1.00 0.00 H new ATOM 0 HG3 GLU B 87 1.235 13.603 3.308 1.00 0.00 H new ATOM 695 N GLY B 88 1.302 11.108 4.871 1.00 0.00 N ATOM 696 CA GLY B 88 1.499 9.681 4.673 1.00 0.00 C ATOM 697 C GLY B 88 0.925 9.223 3.338 1.00 0.00 C ATOM 698 O GLY B 88 -0.282 9.033 3.220 1.00 0.00 O ATOM 0 H GLY B 88 0.699 11.546 4.175 1.00 0.00 H new ATOM 0 HA2 GLY B 88 2.563 9.450 4.712 1.00 0.00 H new ATOM 0 HA3 GLY B 88 1.023 9.130 5.484 1.00 0.00 H new ATOM 702 N SER B 89 1.780 9.044 2.329 1.00 0.00 N ATOM 703 CA SER B 89 1.357 8.514 1.041 1.00 0.00 C ATOM 704 C SER B 89 1.199 6.996 1.119 1.00 0.00 C ATOM 705 O SER B 89 1.751 6.354 2.012 1.00 0.00 O ATOM 706 CB SER B 89 2.367 8.916 -0.035 1.00 0.00 C ATOM 707 OG SER B 89 2.004 8.375 -1.287 1.00 0.00 O ATOM 0 H SER B 89 2.775 9.261 2.385 1.00 0.00 H new ATOM 0 HA SER B 89 0.387 8.933 0.775 1.00 0.00 H new ATOM 0 HB2 SER B 89 2.419 10.003 -0.104 1.00 0.00 H new ATOM 0 HB3 SER B 89 3.361 8.566 0.243 1.00 0.00 H new ATOM 0 HG SER B 89 1.030 8.414 -1.390 1.00 0.00 H new ATOM 713 N GLY B 90 0.443 6.422 0.181 1.00 0.00 N ATOM 714 CA GLY B 90 0.167 4.996 0.146 1.00 0.00 C ATOM 715 C GLY B 90 -0.424 4.578 -1.197 1.00 0.00 C ATOM 716 O GLY B 90 -0.710 5.419 -2.047 1.00 0.00 O ATOM 0 H GLY B 90 0.005 6.943 -0.579 1.00 0.00 H new ATOM 0 HA2 GLY B 90 1.087 4.441 0.329 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.526 4.738 0.947 1.00 0.00 H new ATOM 720 N ARG B 91 -0.609 3.268 -1.389 1.00 0.00 N ATOM 721 CA ARG B 91 -1.147 2.721 -2.629 1.00 0.00 C ATOM 722 C ARG B 91 -2.645 2.983 -2.773 1.00 0.00 C ATOM 723 O ARG B 91 -3.186 2.850 -3.869 1.00 0.00 O ATOM 724 CB ARG B 91 -0.910 1.212 -2.657 1.00 0.00 C ATOM 725 CG ARG B 91 0.583 0.884 -2.704 1.00 0.00 C ATOM 726 CD ARG B 91 0.765 -0.633 -2.747 1.00 0.00 C ATOM 727 NE ARG B 91 2.185 -0.996 -2.793 1.00 0.00 N ATOM 728 CZ ARG B 91 2.643 -2.249 -2.733 1.00 0.00 C ATOM 729 NH1 ARG B 91 1.802 -3.277 -2.623 1.00 0.00 N ATOM 730 NH2 ARG B 91 3.950 -2.483 -2.784 1.00 0.00 N ATOM 0 H ARG B 91 -0.389 2.561 -0.687 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.636 3.215 -3.455 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -1.357 0.755 -1.774 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -1.407 0.780 -3.526 1.00 0.00 H new ATOM 0 HG2 ARG B 91 1.040 1.342 -3.581 1.00 0.00 H new ATOM 0 HG3 ARG B 91 1.086 1.298 -1.830 1.00 0.00 H new ATOM 0 HD2 ARG B 91 0.300 -1.083 -1.869 1.00 0.00 H new ATOM 0 HD3 ARG B 91 0.255 -1.038 -3.621 1.00 0.00 H new ATOM 0 HE ARG B 91 2.867 -0.242 -2.876 1.00 0.00 H new ATOM 0 HH11 ARG B 91 0.796 -3.111 -2.584 1.00 0.00 H new ATOM 0 HH12 ARG B 91 2.164 -4.230 -2.578 1.00 0.00 H new ATOM 0 HH21 ARG B 91 4.604 -1.705 -2.869 1.00 0.00 H new ATOM 0 HH22 ARG B 91 4.299 -3.440 -2.738 1.00 0.00 H new ATOM 744 N ASN B 92 -3.313 3.351 -1.678 1.00 0.00 N ATOM 745 CA ASN B 92 -4.749 3.588 -1.643 1.00 0.00 C ATOM 746 C ASN B 92 -5.085 4.571 -0.519 1.00 0.00 C ATOM 747 O ASN B 92 -4.222 4.903 0.294 1.00 0.00 O ATOM 748 CB ASN B 92 -5.482 2.251 -1.465 1.00 0.00 C ATOM 749 CG ASN B 92 -4.965 1.440 -0.282 1.00 0.00 C ATOM 750 OD1 ASN B 92 -3.797 1.069 -0.230 1.00 0.00 O ATOM 751 ND2 ASN B 92 -5.834 1.154 0.683 1.00 0.00 N ATOM 0 H ASN B 92 -2.858 3.494 -0.776 1.00 0.00 H new ATOM 0 HA ASN B 92 -5.078 4.033 -2.582 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.547 2.442 -1.330 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.377 1.662 -2.376 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -5.535 0.612 1.494 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -6.799 1.476 0.612 1.00 0.00 H new ATOM 758 N LYS B 93 -6.338 5.040 -0.467 1.00 0.00 N ATOM 759 CA LYS B 93 -6.774 6.042 0.505 1.00 0.00 C ATOM 760 C LYS B 93 -6.591 5.560 1.944 1.00 0.00 C ATOM 761 O LYS B 93 -6.051 6.290 2.773 1.00 0.00 O ATOM 762 CB LYS B 93 -8.249 6.398 0.279 1.00 0.00 C ATOM 763 CG LYS B 93 -8.487 7.334 -0.913 1.00 0.00 C ATOM 764 CD LYS B 93 -8.235 6.650 -2.257 1.00 0.00 C ATOM 765 CE LYS B 93 -8.634 7.560 -3.420 1.00 0.00 C ATOM 766 NZ LYS B 93 -10.092 7.784 -3.462 1.00 0.00 N ATOM 0 H LYS B 93 -7.077 4.733 -1.100 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.150 6.924 0.356 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -8.815 5.479 0.126 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.642 6.867 1.181 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -9.513 7.701 -0.883 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -7.835 8.203 -0.824 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -7.181 6.386 -2.342 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -8.802 5.720 -2.307 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -8.121 8.517 -3.326 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -8.307 7.115 -4.360 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -10.360 8.151 -4.398 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -10.586 6.886 -3.288 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -10.359 8.474 -2.730 1.00 0.00 H new ATOM 780 N LYS B 94 -7.036 4.334 2.244 1.00 0.00 N ATOM 781 CA LYS B 94 -6.971 3.785 3.594 1.00 0.00 C ATOM 782 C LYS B 94 -5.528 3.671 4.077 1.00 0.00 C ATOM 783 O LYS B 94 -5.227 4.005 5.220 1.00 0.00 O ATOM 784 CB LYS B 94 -7.614 2.396 3.614 1.00 0.00 C ATOM 785 CG LYS B 94 -9.110 2.444 3.301 1.00 0.00 C ATOM 786 CD LYS B 94 -9.652 1.027 3.109 1.00 0.00 C ATOM 787 CE LYS B 94 -9.393 0.168 4.348 1.00 0.00 C ATOM 788 NZ LYS B 94 -9.810 -1.229 4.125 1.00 0.00 N ATOM 0 H LYS B 94 -7.448 3.701 1.558 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.508 4.461 4.259 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -7.113 1.756 2.887 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -7.465 1.943 4.594 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -9.644 2.939 4.112 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -9.282 3.033 2.400 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -10.722 1.068 2.908 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -9.181 0.569 2.239 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -8.333 0.198 4.599 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -9.934 0.580 5.199 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -9.623 -1.788 4.982 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -10.827 -1.257 3.908 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -9.275 -1.628 3.327 1.00 0.00 H new ATOM 802 N LEU B 95 -4.638 3.198 3.201 1.00 0.00 N ATOM 803 CA LEU B 95 -3.246 2.961 3.547 1.00 0.00 C ATOM 804 C LEU B 95 -2.542 4.286 3.831 1.00 0.00 C ATOM 805 O LEU B 95 -1.722 4.368 4.743 1.00 0.00 O ATOM 806 CB LEU B 95 -2.612 2.178 2.392 1.00 0.00 C ATOM 807 CG LEU B 95 -1.260 1.520 2.684 1.00 0.00 C ATOM 808 CD1 LEU B 95 -0.089 2.481 2.502 1.00 0.00 C ATOM 809 CD2 LEU B 95 -1.222 0.898 4.078 1.00 0.00 C ATOM 0 H LEU B 95 -4.868 2.971 2.234 1.00 0.00 H new ATOM 0 HA LEU B 95 -3.152 2.372 4.459 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -3.311 1.402 2.080 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.488 2.855 1.546 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.150 0.724 1.948 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.844 1.963 2.722 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -0.071 2.841 1.473 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.203 3.326 3.181 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -0.247 0.442 4.246 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -1.395 1.671 4.826 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -1.998 0.136 4.158 1.00 0.00 H new ATOM 821 N ALA B 96 -2.862 5.322 3.053 1.00 0.00 N ATOM 822 CA ALA B 96 -2.332 6.656 3.288 1.00 0.00 C ATOM 823 C ALA B 96 -2.680 7.133 4.700 1.00 0.00 C ATOM 824 O ALA B 96 -1.806 7.602 5.426 1.00 0.00 O ATOM 825 CB ALA B 96 -2.887 7.625 2.240 1.00 0.00 C ATOM 0 H ALA B 96 -3.490 5.256 2.252 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.246 6.625 3.201 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.488 8.623 2.420 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.595 7.291 1.245 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -3.974 7.652 2.309 1.00 0.00 H new ATOM 831 N LYS B 97 -3.954 7.019 5.099 1.00 0.00 N ATOM 832 CA LYS B 97 -4.377 7.448 6.426 1.00 0.00 C ATOM 833 C LYS B 97 -3.697 6.617 7.506 1.00 0.00 C ATOM 834 O LYS B 97 -3.320 7.160 8.538 1.00 0.00 O ATOM 835 CB LYS B 97 -5.895 7.342 6.556 1.00 0.00 C ATOM 836 CG LYS B 97 -6.400 8.183 7.731 1.00 0.00 C ATOM 837 CD LYS B 97 -7.853 7.815 8.036 1.00 0.00 C ATOM 838 CE LYS B 97 -8.380 8.609 9.233 1.00 0.00 C ATOM 839 NZ LYS B 97 -8.768 9.975 8.845 1.00 0.00 N ATOM 0 H LYS B 97 -4.701 6.635 4.521 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.083 8.489 6.559 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.368 7.678 5.633 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.180 6.300 6.700 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -5.778 8.010 8.609 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -6.325 9.244 7.491 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -8.473 8.013 7.162 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -7.926 6.747 8.243 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -9.239 8.094 9.663 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -7.614 8.653 10.007 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -9.634 10.247 9.352 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -8.003 10.636 9.089 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -8.941 10.009 7.820 1.00 0.00 H new ATOM 853 N ALA B 98 -3.531 5.308 7.289 1.00 0.00 N ATOM 854 CA ALA B 98 -2.910 4.446 8.283 1.00 0.00 C ATOM 855 C ALA B 98 -1.457 4.853 8.523 1.00 0.00 C ATOM 856 O ALA B 98 -0.944 4.686 9.629 1.00 0.00 O ATOM 857 CB ALA B 98 -2.994 2.996 7.806 1.00 0.00 C ATOM 0 H ALA B 98 -3.819 4.830 6.435 1.00 0.00 H new ATOM 0 HA ALA B 98 -3.440 4.547 9.230 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -2.531 2.342 8.545 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.039 2.715 7.678 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.472 2.895 6.855 1.00 0.00 H new ATOM 863 N ARG B 99 -0.793 5.387 7.493 1.00 0.00 N ATOM 864 CA ARG B 99 0.588 5.835 7.588 1.00 0.00 C ATOM 865 C ARG B 99 0.676 7.147 8.364 1.00 0.00 C ATOM 866 O ARG B 99 1.411 7.241 9.346 1.00 0.00 O ATOM 867 CB ARG B 99 1.141 5.988 6.173 1.00 0.00 C ATOM 868 CG ARG B 99 2.642 6.264 6.200 1.00 0.00 C ATOM 869 CD ARG B 99 3.147 6.284 4.761 1.00 0.00 C ATOM 870 NE ARG B 99 4.586 6.557 4.696 1.00 0.00 N ATOM 871 CZ ARG B 99 5.271 6.642 3.553 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.657 6.482 2.382 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.579 6.890 3.575 1.00 0.00 N ATOM 0 H ARG B 99 -1.205 5.518 6.569 1.00 0.00 H new ATOM 0 HA ARG B 99 1.184 5.102 8.132 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.945 5.081 5.602 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.627 6.803 5.664 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.845 7.218 6.688 1.00 0.00 H new ATOM 0 HG3 ARG B 99 3.160 5.496 6.774 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.937 5.325 4.288 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.606 7.043 4.196 1.00 0.00 H new ATOM 0 HE ARG B 99 5.092 6.689 5.572 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.655 6.293 2.353 1.00 0.00 H new ATOM 0 HH12 ARG B 99 5.189 6.549 1.514 1.00 0.00 H new ATOM 0 HH21 ARG B 99 7.059 7.015 4.466 1.00 0.00 H new ATOM 0 HH22 ARG B 99 7.101 6.955 2.701 1.00 0.00 H new ATOM 887 N ALA B 100 -0.074 8.162 7.926 1.00 0.00 N ATOM 888 CA ALA B 100 -0.081 9.465 8.572 1.00 0.00 C ATOM 889 C ALA B 100 -0.658 9.393 9.983 1.00 0.00 C ATOM 890 O ALA B 100 -0.226 10.135 10.862 1.00 0.00 O ATOM 891 CB ALA B 100 -0.902 10.426 7.718 1.00 0.00 C ATOM 0 H ALA B 100 -0.690 8.098 7.115 1.00 0.00 H new ATOM 0 HA ALA B 100 0.946 9.818 8.662 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -0.917 11.409 8.189 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -0.455 10.505 6.727 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -1.922 10.051 7.627 1.00 0.00 H new ATOM 897 N ALA B 101 -1.630 8.504 10.213 1.00 0.00 N ATOM 898 CA ALA B 101 -2.241 8.336 11.521 1.00 0.00 C ATOM 899 C ALA B 101 -1.269 7.646 12.473 1.00 0.00 C ATOM 900 O ALA B 101 -1.210 7.995 13.648 1.00 0.00 O ATOM 901 CB ALA B 101 -3.520 7.514 11.376 1.00 0.00 C ATOM 0 H ALA B 101 -2.009 7.886 9.496 1.00 0.00 H new ATOM 0 HA ALA B 101 -2.487 9.314 11.935 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -3.982 7.385 12.355 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -4.213 8.032 10.713 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -3.279 6.537 10.957 1.00 0.00 H new ATOM 907 N GLN B 102 -0.505 6.670 11.977 1.00 0.00 N ATOM 908 CA GLN B 102 0.512 6.012 12.780 1.00 0.00 C ATOM 909 C GLN B 102 1.597 7.016 13.165 1.00 0.00 C ATOM 910 O GLN B 102 2.131 6.944 14.270 1.00 0.00 O ATOM 911 CB GLN B 102 1.061 4.816 11.994 1.00 0.00 C ATOM 912 CG GLN B 102 2.315 4.192 12.614 1.00 0.00 C ATOM 913 CD GLN B 102 3.584 4.973 12.288 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.804 5.374 11.148 1.00 0.00 O ATOM 915 NE2 GLN B 102 4.434 5.196 13.288 1.00 0.00 N ATOM 0 H GLN B 102 -0.576 6.322 11.021 1.00 0.00 H new ATOM 0 HA GLN B 102 0.090 5.634 13.711 1.00 0.00 H new ATOM 0 HB2 GLN B 102 0.285 4.054 11.921 1.00 0.00 H new ATOM 0 HB3 GLN B 102 1.290 5.135 10.977 1.00 0.00 H new ATOM 0 HG2 GLN B 102 2.193 4.140 13.696 1.00 0.00 H new ATOM 0 HG3 GLN B 102 2.421 3.168 12.256 1.00 0.00 H new ATOM 0 HE21 GLN B 102 4.223 4.850 14.224 1.00 0.00 H new ATOM 0 HE22 GLN B 102 5.297 5.713 13.118 1.00 0.00 H new ATOM 924 N SER B 103 1.924 7.951 12.266 1.00 0.00 N ATOM 925 CA SER B 103 2.896 8.995 12.569 1.00 0.00 C ATOM 926 C SER B 103 2.314 9.977 13.584 1.00 0.00 C ATOM 927 O SER B 103 2.991 10.361 14.538 1.00 0.00 O ATOM 928 CB SER B 103 3.276 9.740 11.289 1.00 0.00 C ATOM 929 OG SER B 103 3.871 8.851 10.368 1.00 0.00 O ATOM 0 H SER B 103 1.529 8.002 11.327 1.00 0.00 H new ATOM 0 HA SER B 103 3.787 8.533 12.993 1.00 0.00 H new ATOM 0 HB2 SER B 103 2.389 10.194 10.847 1.00 0.00 H new ATOM 0 HB3 SER B 103 3.967 10.550 11.522 1.00 0.00 H new ATOM 0 HG SER B 103 3.181 8.278 9.973 1.00 0.00 H new ATOM 935 N ALA B 104 1.057 10.380 13.377 1.00 0.00 N ATOM 936 CA ALA B 104 0.364 11.297 14.264 1.00 0.00 C ATOM 937 C ALA B 104 0.307 10.720 15.677 1.00 0.00 C ATOM 938 O ALA B 104 0.577 11.422 16.650 1.00 0.00 O ATOM 939 CB ALA B 104 -1.041 11.544 13.717 1.00 0.00 C ATOM 0 H ALA B 104 0.495 10.073 12.583 1.00 0.00 H new ATOM 0 HA ALA B 104 0.900 12.245 14.313 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -1.572 12.232 14.375 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -0.972 11.977 12.719 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -1.583 10.600 13.666 1.00 0.00 H new ATOM 945 N LEU B 105 -0.043 9.435 15.786 1.00 0.00 N ATOM 946 CA LEU B 105 -0.108 8.717 17.049 1.00 0.00 C ATOM 947 C LEU B 105 1.277 8.694 17.691 1.00 0.00 C ATOM 948 O LEU B 105 1.449 9.186 18.804 1.00 0.00 O ATOM 949 CB LEU B 105 -0.641 7.307 16.758 1.00 0.00 C ATOM 950 CG LEU B 105 -1.105 6.540 18.000 1.00 0.00 C ATOM 951 CD1 LEU B 105 -1.828 5.274 17.546 1.00 0.00 C ATOM 952 CD2 LEU B 105 0.052 6.111 18.898 1.00 0.00 C ATOM 0 H LEU B 105 -0.292 8.860 14.981 1.00 0.00 H new ATOM 0 HA LEU B 105 -0.779 9.205 17.756 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -1.475 7.383 16.060 1.00 0.00 H new ATOM 0 HB3 LEU B 105 0.140 6.732 16.261 1.00 0.00 H new ATOM 0 HG LEU B 105 -1.750 7.209 18.570 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -2.166 4.715 18.419 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -2.688 5.546 16.934 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -1.147 4.656 16.961 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -0.338 5.572 19.761 1.00 0.00 H new ATOM 0 HD22 LEU B 105 0.725 5.461 18.339 1.00 0.00 H new ATOM 0 HD23 LEU B 105 0.596 6.993 19.236 1.00 0.00 H new ATOM 964 N ALA B 106 2.265 8.124 16.993 1.00 0.00 N ATOM 965 CA ALA B 106 3.611 7.951 17.520 1.00 0.00 C ATOM 966 C ALA B 106 4.262 9.264 17.962 1.00 0.00 C ATOM 967 O ALA B 106 5.238 9.229 18.712 1.00 0.00 O ATOM 968 CB ALA B 106 4.467 7.263 16.458 1.00 0.00 C ATOM 0 H ALA B 106 2.147 7.770 16.044 1.00 0.00 H new ATOM 0 HA ALA B 106 3.540 7.336 18.417 1.00 0.00 H new ATOM 0 HB1 ALA B 106 5.479 7.127 16.839 1.00 0.00 H new ATOM 0 HB2 ALA B 106 4.036 6.291 16.217 1.00 0.00 H new ATOM 0 HB3 ALA B 106 4.497 7.880 15.560 1.00 0.00 H new ATOM 974 N THR B 107 3.746 10.413 17.513 1.00 0.00 N ATOM 975 CA THR B 107 4.299 11.701 17.905 1.00 0.00 C ATOM 976 C THR B 107 3.467 12.361 19.000 1.00 0.00 C ATOM 977 O THR B 107 3.991 12.662 20.071 1.00 0.00 O ATOM 978 CB THR B 107 4.408 12.617 16.686 1.00 0.00 C ATOM 979 OG1 THR B 107 5.200 11.984 15.705 1.00 0.00 O ATOM 980 CG2 THR B 107 5.074 13.933 17.076 1.00 0.00 C ATOM 0 H THR B 107 2.948 10.471 16.880 1.00 0.00 H new ATOM 0 HA THR B 107 5.295 11.530 18.312 1.00 0.00 H new ATOM 0 HB THR B 107 3.408 12.817 16.300 1.00 0.00 H new ATOM 0 HG1 THR B 107 4.640 11.384 15.170 1.00 0.00 H new ATOM 0 HG21 THR B 107 5.146 14.578 16.200 1.00 0.00 H new ATOM 0 HG22 THR B 107 4.479 14.429 17.843 1.00 0.00 H new ATOM 0 HG23 THR B 107 6.073 13.734 17.464 1.00 0.00 H new ATOM 988 N VAL B 108 2.177 12.588 18.744 1.00 0.00 N ATOM 989 CA VAL B 108 1.312 13.319 19.661 1.00 0.00 C ATOM 990 C VAL B 108 1.100 12.551 20.962 1.00 0.00 C ATOM 991 O VAL B 108 0.920 13.163 22.014 1.00 0.00 O ATOM 992 CB VAL B 108 -0.028 13.592 18.970 1.00 0.00 C ATOM 993 CG1 VAL B 108 -0.993 14.358 19.874 1.00 0.00 C ATOM 994 CG2 VAL B 108 0.200 14.440 17.721 1.00 0.00 C ATOM 0 H VAL B 108 1.707 12.270 17.896 1.00 0.00 H new ATOM 0 HA VAL B 108 1.791 14.263 19.921 1.00 0.00 H new ATOM 0 HB VAL B 108 -0.461 12.623 18.722 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -1.930 14.530 19.344 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -1.187 13.776 20.775 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -0.551 15.316 20.149 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -0.755 14.632 17.232 1.00 0.00 H new ATOM 0 HG22 VAL B 108 0.660 15.387 18.003 1.00 0.00 H new ATOM 0 HG23 VAL B 108 0.858 13.907 17.035 1.00 0.00 H new ATOM 1004 N PHE B 109 1.119 11.216 20.907 1.00 0.00 N ATOM 1005 CA PHE B 109 0.907 10.402 22.096 1.00 0.00 C ATOM 1006 C PHE B 109 2.228 10.113 22.802 1.00 0.00 C ATOM 1007 O PHE B 109 2.219 9.577 23.907 1.00 0.00 O ATOM 1008 CB PHE B 109 0.270 9.064 21.719 1.00 0.00 C ATOM 1009 CG PHE B 109 -1.143 9.096 21.172 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -1.737 10.279 20.697 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -1.879 7.903 21.144 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -3.059 10.272 20.238 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -3.195 7.892 20.671 1.00 0.00 C ATOM 1014 CZ PHE B 109 -3.793 9.081 20.233 1.00 0.00 C ATOM 0 H PHE B 109 1.279 10.682 20.053 1.00 0.00 H new ATOM 0 HA PHE B 109 0.248 10.962 22.760 1.00 0.00 H new ATOM 0 HB2 PHE B 109 0.908 8.584 20.977 1.00 0.00 H new ATOM 0 HB3 PHE B 109 0.275 8.427 22.604 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -1.170 11.198 20.686 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -1.426 6.986 21.490 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -3.513 11.187 19.887 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -3.751 6.966 20.643 1.00 0.00 H new ATOM 0 HZ PHE B 109 -4.818 9.078 19.892 1.00 0.00 H new ATOM 1024 N ASN B 110 3.361 10.462 22.177 1.00 0.00 N ATOM 1025 CA ASN B 110 4.689 10.119 22.670 1.00 0.00 C ATOM 1026 C ASN B 110 4.847 8.601 22.836 1.00 0.00 C ATOM 1027 O ASN B 110 5.735 8.140 23.552 1.00 0.00 O ATOM 1028 CB ASN B 110 4.993 10.890 23.959 1.00 0.00 C ATOM 1029 CG ASN B 110 4.913 12.399 23.764 1.00 0.00 C ATOM 1030 OD1 ASN B 110 5.930 13.088 23.788 1.00 0.00 O ATOM 1031 ND2 ASN B 110 3.707 12.928 23.569 1.00 0.00 N ATOM 0 H ASN B 110 3.374 10.995 21.308 1.00 0.00 H new ATOM 0 HA ASN B 110 5.429 10.423 21.929 1.00 0.00 H new ATOM 0 HB2 ASN B 110 4.289 10.588 24.734 1.00 0.00 H new ATOM 0 HB3 ASN B 110 5.989 10.624 24.312 1.00 0.00 H new ATOM 0 HD21 ASN B 110 3.607 13.934 23.434 1.00 0.00 H new ATOM 0 HD22 ASN B 110 2.883 12.327 23.555 1.00 0.00 H new ATOM 1038 N LEU B 111 3.980 7.830 22.171 1.00 0.00 N ATOM 1039 CA LEU B 111 3.931 6.376 22.247 1.00 0.00 C ATOM 1040 C LEU B 111 3.879 5.800 20.836 1.00 0.00 C ATOM 1041 O LEU B 111 2.859 5.921 20.160 1.00 0.00 O ATOM 1042 CB LEU B 111 2.680 5.942 23.020 1.00 0.00 C ATOM 1043 CG LEU B 111 2.707 6.337 24.497 1.00 0.00 C ATOM 1044 CD1 LEU B 111 1.314 6.117 25.082 1.00 0.00 C ATOM 1045 CD2 LEU B 111 3.717 5.489 25.268 1.00 0.00 C ATOM 0 H LEU B 111 3.273 8.218 21.547 1.00 0.00 H new ATOM 0 HA LEU B 111 4.819 6.009 22.762 1.00 0.00 H new ATOM 0 HB2 LEU B 111 1.801 6.384 22.550 1.00 0.00 H new ATOM 0 HB3 LEU B 111 2.573 4.860 22.944 1.00 0.00 H new ATOM 0 HG LEU B 111 3.001 7.383 24.582 1.00 0.00 H new ATOM 0 HD11 LEU B 111 1.314 6.394 26.136 1.00 0.00 H new ATOM 0 HD12 LEU B 111 0.593 6.733 24.545 1.00 0.00 H new ATOM 0 HD13 LEU B 111 1.039 5.067 24.983 1.00 0.00 H new ATOM 0 HD21 LEU B 111 3.718 5.788 26.316 1.00 0.00 H new ATOM 0 HD22 LEU B 111 3.443 4.437 25.191 1.00 0.00 H new ATOM 0 HD23 LEU B 111 4.712 5.636 24.847 1.00 0.00 H new ATOM 1057 N HIS B 112 4.970 5.174 20.386 1.00 0.00 N ATOM 1058 CA HIS B 112 5.008 4.576 19.061 1.00 0.00 C ATOM 1059 C HIS B 112 3.974 3.455 18.948 1.00 0.00 C ATOM 1060 O HIS B 112 3.538 2.894 19.955 1.00 0.00 O ATOM 1061 CB HIS B 112 6.417 4.056 18.784 1.00 0.00 C ATOM 1062 CG HIS B 112 6.630 3.640 17.354 1.00 0.00 C ATOM 1063 ND1 HIS B 112 6.297 2.426 16.797 1.00 0.00 N ATOM 1064 CD2 HIS B 112 7.193 4.411 16.373 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.663 2.468 15.505 1.00 0.00 C ATOM 1066 NE2 HIS B 112 7.210 3.656 15.196 1.00 0.00 N ATOM 0 H HIS B 112 5.832 5.072 20.922 1.00 0.00 H new ATOM 0 HA HIS B 112 4.757 5.330 18.315 1.00 0.00 H new ATOM 0 HB2 HIS B 112 7.139 4.831 19.041 1.00 0.00 H new ATOM 0 HB3 HIS B 112 6.617 3.205 19.436 1.00 0.00 H new ATOM 0 HD1 HIS B 112 5.855 1.641 17.276 1.00 0.00 H new ATOM 0 HD2 HIS B 112 7.558 5.421 16.487 1.00 0.00 H new ATOM 0 HE1 HIS B 112 6.535 1.654 14.807 1.00 0.00 H new ATOM 1074 N LEU B 113 3.581 3.129 17.712 1.00 0.00 N ATOM 1075 CA LEU B 113 2.622 2.070 17.432 1.00 0.00 C ATOM 1076 C LEU B 113 3.188 0.711 17.848 1.00 0.00 C ATOM 1077 O LEU B 113 4.367 0.450 17.518 1.00 0.00 O ATOM 1078 CB LEU B 113 2.272 2.105 15.939 1.00 0.00 C ATOM 1079 CG LEU B 113 1.182 1.093 15.572 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.136 1.440 16.262 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.957 1.125 14.062 1.00 0.00 C ATOM 1082 OXT LEU B 113 2.434 -0.054 18.489 1.00 0.00 O ATOM 0 H LEU B 113 3.926 3.600 16.875 1.00 0.00 H new ATOM 0 HA LEU B 113 1.712 2.227 18.011 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.939 3.107 15.670 1.00 0.00 H new ATOM 0 HB3 LEU B 113 3.168 1.899 15.353 1.00 0.00 H new ATOM 0 HG LEU B 113 1.507 0.104 15.896 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -0.895 0.708 15.986 1.00 0.00 H new ATOM 0 HD12 LEU B 113 0.005 1.427 17.343 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -0.460 2.433 15.950 1.00 0.00 H new ATOM 0 HD21 LEU B 113 0.182 0.407 13.794 1.00 0.00 H new ATOM 0 HD22 LEU B 113 0.644 2.125 13.762 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.884 0.866 13.550 1.00 0.00 H new