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 70 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 71 HIS : no HD1:sc= -0.971 X(o=-0.97,f=-1) USER MOD Single : B 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 53 ASN : amide:sc= -0.0996 X(o=-0.1,f=-0.1) 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 73 LYS NZ :NH3+ -152:sc= 2.15 (180deg=1.71) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl -141:sc= -0.152 (180deg=-0.489) USER MOD Single : B 78 SER OG : rot -38:sc= 0.906 USER MOD Single : B 84 GLN : amide:sc= 0.547 K(o=0.55,f=-1.5!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= -0.707 K(o=-0.71,f=-6.5!) 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+ 140:sc= 2.22 (180deg=0.658) USER MOD Single : B 102 GLN : amide:sc= -1.44 X(o=-1.4,f=-1.6) USER MOD Single : B 103 SER OG : rot 72:sc= 0.0457 USER MOD Single : B 107 THR OG1 : rot 84:sc= 0.32 USER MOD Single : B 110 ASN :FLIP amide:sc= -0.0667 F(o=-1.4,f=-0.067) USER MOD Single : B 112 HIS : no HE2:sc= 0.45 K(o=0.45,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -5.227 2.547 12.781 1.00 0.00 N ATOM 72 CA PRO B 48 -4.942 3.574 13.769 1.00 0.00 C ATOM 73 C PRO B 48 -6.007 4.670 13.761 1.00 0.00 C ATOM 74 O PRO B 48 -6.040 5.502 14.667 1.00 0.00 O ATOM 75 CB PRO B 48 -3.564 4.121 13.394 1.00 0.00 C ATOM 76 CG PRO B 48 -3.485 3.890 11.888 1.00 0.00 C ATOM 77 CD PRO B 48 -4.287 2.607 11.679 1.00 0.00 C ATOM 0 HA PRO B 48 -4.951 3.173 14.782 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -3.471 5.178 13.643 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -2.767 3.597 13.922 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.911 4.725 11.331 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -2.454 3.777 11.553 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -4.807 2.622 10.721 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -3.634 1.734 11.673 1.00 0.00 H new ATOM 85 N VAL B 49 -6.875 4.675 12.745 1.00 0.00 N ATOM 86 CA VAL B 49 -7.964 5.638 12.648 1.00 0.00 C ATOM 87 C VAL B 49 -8.891 5.497 13.851 1.00 0.00 C ATOM 88 O VAL B 49 -9.184 6.485 14.521 1.00 0.00 O ATOM 89 CB VAL B 49 -8.745 5.432 11.344 1.00 0.00 C ATOM 90 CG1 VAL B 49 -9.828 6.505 11.220 1.00 0.00 C ATOM 91 CG2 VAL B 49 -7.808 5.536 10.140 1.00 0.00 C ATOM 0 H VAL B 49 -6.839 4.012 11.971 1.00 0.00 H new ATOM 0 HA VAL B 49 -7.545 6.644 12.642 1.00 0.00 H new ATOM 0 HB VAL B 49 -9.199 4.441 11.364 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -10.382 6.357 10.293 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -10.511 6.432 12.066 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -9.364 7.491 11.212 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -8.377 5.388 9.222 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -7.344 6.522 10.124 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -7.034 4.772 10.214 1.00 0.00 H new ATOM 101 N MET B 50 -9.355 4.276 14.128 1.00 0.00 N ATOM 102 CA MET B 50 -10.275 4.037 15.230 1.00 0.00 C ATOM 103 C MET B 50 -9.610 4.224 16.592 1.00 0.00 C ATOM 104 O MET B 50 -10.287 4.609 17.541 1.00 0.00 O ATOM 105 CB MET B 50 -10.875 2.634 15.110 1.00 0.00 C ATOM 106 CG MET B 50 -12.184 2.710 14.324 1.00 0.00 C ATOM 107 SD MET B 50 -13.496 3.590 15.217 1.00 0.00 S ATOM 108 CE MET B 50 -14.772 3.628 13.935 1.00 0.00 C ATOM 0 H MET B 50 -9.105 3.440 13.600 1.00 0.00 H new ATOM 0 HA MET B 50 -11.071 4.779 15.164 1.00 0.00 H new ATOM 0 HB2 MET B 50 -10.174 1.968 14.607 1.00 0.00 H new ATOM 0 HB3 MET B 50 -11.056 2.217 16.101 1.00 0.00 H new ATOM 0 HG2 MET B 50 -12.002 3.209 13.372 1.00 0.00 H new ATOM 0 HG3 MET B 50 -12.523 1.700 14.094 1.00 0.00 H new ATOM 0 HE1 MET B 50 -15.657 4.138 14.317 1.00 0.00 H new ATOM 0 HE2 MET B 50 -14.395 4.161 13.062 1.00 0.00 H new ATOM 0 HE3 MET B 50 -15.034 2.608 13.652 1.00 0.00 H new ATOM 118 N ILE B 51 -8.305 3.964 16.721 1.00 0.00 N ATOM 119 CA ILE B 51 -7.634 4.170 18.000 1.00 0.00 C ATOM 120 C ILE B 51 -7.741 5.643 18.369 1.00 0.00 C ATOM 121 O ILE B 51 -8.218 5.994 19.446 1.00 0.00 O ATOM 122 CB ILE B 51 -6.152 3.800 17.911 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.941 2.407 17.314 1.00 0.00 C ATOM 124 CG2 ILE B 51 -5.530 3.879 19.308 1.00 0.00 C ATOM 125 CD1 ILE B 51 -4.447 2.160 17.110 1.00 0.00 C ATOM 0 H ILE B 51 -7.707 3.618 15.971 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.109 3.537 18.750 1.00 0.00 H new ATOM 0 HB ILE B 51 -5.664 4.510 17.243 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -6.358 1.649 17.977 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -6.467 2.324 16.363 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -4.474 3.616 19.251 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -5.632 4.893 19.695 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -6.041 3.184 19.974 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -4.297 1.168 16.685 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -4.044 2.911 16.431 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -3.933 2.225 18.069 1.00 0.00 H new ATOM 137 N LEU B 52 -7.286 6.498 17.451 1.00 0.00 N ATOM 138 CA LEU B 52 -7.314 7.937 17.597 1.00 0.00 C ATOM 139 C LEU B 52 -8.753 8.396 17.844 1.00 0.00 C ATOM 140 O LEU B 52 -9.017 9.148 18.780 1.00 0.00 O ATOM 141 CB LEU B 52 -6.716 8.531 16.315 1.00 0.00 C ATOM 142 CG LEU B 52 -6.245 9.984 16.450 1.00 0.00 C ATOM 143 CD1 LEU B 52 -5.606 10.408 15.131 1.00 0.00 C ATOM 144 CD2 LEU B 52 -7.386 10.955 16.742 1.00 0.00 C ATOM 0 H LEU B 52 -6.880 6.191 16.567 1.00 0.00 H new ATOM 0 HA LEU B 52 -6.728 8.276 18.452 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -5.872 7.916 16.003 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -7.461 8.476 15.521 1.00 0.00 H new ATOM 0 HG LEU B 52 -5.547 10.021 17.286 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -5.264 11.440 15.207 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -4.757 9.760 14.913 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -6.340 10.327 14.329 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -6.990 11.967 16.827 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -8.113 10.917 15.931 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -7.871 10.676 17.677 1.00 0.00 H new ATOM 156 N ASN B 53 -9.680 7.937 17.000 1.00 0.00 N ATOM 157 CA ASN B 53 -11.083 8.311 17.067 1.00 0.00 C ATOM 158 C ASN B 53 -11.777 7.794 18.335 1.00 0.00 C ATOM 159 O ASN B 53 -12.903 8.199 18.614 1.00 0.00 O ATOM 160 CB ASN B 53 -11.775 7.781 15.809 1.00 0.00 C ATOM 161 CG ASN B 53 -13.193 8.311 15.662 1.00 0.00 C ATOM 162 OD1 ASN B 53 -14.155 7.551 15.718 1.00 0.00 O ATOM 163 ND2 ASN B 53 -13.331 9.619 15.474 1.00 0.00 N ATOM 0 H ASN B 53 -9.468 7.287 16.243 1.00 0.00 H new ATOM 0 HA ASN B 53 -11.154 9.398 17.116 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -11.192 8.061 14.931 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.798 6.692 15.842 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -14.261 10.024 15.370 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -12.507 10.218 15.433 1.00 0.00 H new ATOM 170 N GLU B 54 -11.127 6.912 19.103 1.00 0.00 N ATOM 171 CA GLU B 54 -11.681 6.419 20.359 1.00 0.00 C ATOM 172 C GLU B 54 -10.967 7.051 21.550 1.00 0.00 C ATOM 173 O GLU B 54 -11.574 7.240 22.604 1.00 0.00 O ATOM 174 CB GLU B 54 -11.513 4.901 20.452 1.00 0.00 C ATOM 175 CG GLU B 54 -12.559 4.164 19.619 1.00 0.00 C ATOM 176 CD GLU B 54 -12.364 2.650 19.733 1.00 0.00 C ATOM 177 OE1 GLU B 54 -12.449 2.141 20.874 1.00 0.00 O ATOM 178 OE2 GLU B 54 -12.132 2.011 18.683 1.00 0.00 O ATOM 0 H GLU B 54 -10.212 6.526 18.871 1.00 0.00 H new ATOM 0 HA GLU B 54 -12.738 6.684 20.381 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -10.515 4.624 20.111 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -11.592 4.589 21.494 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -13.559 4.435 19.958 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -12.483 4.469 18.575 1.00 0.00 H new ATOM 185 N LEU B 55 -9.682 7.381 21.394 1.00 0.00 N ATOM 186 CA LEU B 55 -8.913 7.979 22.471 1.00 0.00 C ATOM 187 C LEU B 55 -9.242 9.462 22.612 1.00 0.00 C ATOM 188 O LEU B 55 -9.540 9.925 23.711 1.00 0.00 O ATOM 189 CB LEU B 55 -7.427 7.769 22.180 1.00 0.00 C ATOM 190 CG LEU B 55 -6.583 7.770 23.458 1.00 0.00 C ATOM 191 CD1 LEU B 55 -5.329 6.935 23.213 1.00 0.00 C ATOM 192 CD2 LEU B 55 -6.179 9.185 23.863 1.00 0.00 C ATOM 0 H LEU B 55 -9.159 7.241 20.530 1.00 0.00 H new ATOM 0 HA LEU B 55 -9.169 7.502 23.417 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -7.291 6.822 21.657 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -7.074 8.555 21.513 1.00 0.00 H new ATOM 0 HG LEU B 55 -7.178 7.349 24.269 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -4.716 6.926 24.114 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -5.615 5.915 22.958 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -4.759 7.368 22.391 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -5.581 9.146 24.774 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -5.593 9.639 23.064 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -7.073 9.782 24.041 1.00 0.00 H new ATOM 204 N ARG B 56 -9.187 10.205 21.501 1.00 0.00 N ATOM 205 CA ARG B 56 -9.431 11.639 21.523 1.00 0.00 C ATOM 206 C ARG B 56 -9.945 12.113 20.157 1.00 0.00 C ATOM 207 O ARG B 56 -9.170 12.639 19.360 1.00 0.00 O ATOM 208 CB ARG B 56 -8.128 12.345 21.924 1.00 0.00 C ATOM 209 CG ARG B 56 -8.355 13.712 22.580 1.00 0.00 C ATOM 210 CD ARG B 56 -9.012 14.724 21.643 1.00 0.00 C ATOM 211 NE ARG B 56 -9.036 16.056 22.259 1.00 0.00 N ATOM 212 CZ ARG B 56 -9.861 17.048 21.910 1.00 0.00 C ATOM 213 NH1 ARG B 56 -10.765 16.880 20.946 1.00 0.00 N ATOM 214 NH2 ARG B 56 -9.784 18.222 22.530 1.00 0.00 N ATOM 0 H ARG B 56 -8.975 9.830 20.577 1.00 0.00 H new ATOM 0 HA ARG B 56 -10.203 11.885 22.252 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -7.574 11.707 22.613 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -7.505 12.474 21.039 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -8.980 13.585 23.464 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -7.398 14.108 22.920 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -8.466 14.763 20.700 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -10.028 14.406 21.410 1.00 0.00 H new ATOM 0 HE ARG B 56 -8.372 16.239 23.011 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -10.835 15.984 20.463 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -11.387 17.647 20.691 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -9.096 18.364 23.270 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -10.412 18.981 22.265 1.00 0.00 H new ATOM 228 N PRO B 57 -11.242 11.935 19.872 1.00 0.00 N ATOM 229 CA PRO B 57 -11.863 12.400 18.639 1.00 0.00 C ATOM 230 C PRO B 57 -11.971 13.925 18.650 1.00 0.00 C ATOM 231 O PRO B 57 -11.593 14.567 19.629 1.00 0.00 O ATOM 232 CB PRO B 57 -13.242 11.737 18.617 1.00 0.00 C ATOM 233 CG PRO B 57 -13.571 11.581 20.101 1.00 0.00 C ATOM 234 CD PRO B 57 -12.211 11.272 20.725 1.00 0.00 C ATOM 0 HA PRO B 57 -11.286 12.141 17.751 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -13.979 12.354 18.103 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -13.219 10.775 18.105 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -14.008 12.490 20.515 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -14.286 10.777 20.273 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -12.154 11.643 21.748 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -12.031 10.198 20.765 1.00 0.00 H new ATOM 242 N GLY B 58 -12.487 14.516 17.566 1.00 0.00 N ATOM 243 CA GLY B 58 -12.645 15.963 17.494 1.00 0.00 C ATOM 244 C GLY B 58 -11.640 16.604 16.543 1.00 0.00 C ATOM 245 O GLY B 58 -11.018 17.608 16.884 1.00 0.00 O ATOM 0 H GLY B 58 -12.799 14.014 16.735 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -13.657 16.201 17.165 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -12.525 16.390 18.490 1.00 0.00 H new ATOM 249 N LEU B 59 -11.483 16.020 15.355 1.00 0.00 N ATOM 250 CA LEU B 59 -10.537 16.458 14.347 1.00 0.00 C ATOM 251 C LEU B 59 -11.242 16.612 13.005 1.00 0.00 C ATOM 252 O LEU B 59 -12.461 16.472 12.911 1.00 0.00 O ATOM 253 CB LEU B 59 -9.394 15.446 14.258 1.00 0.00 C ATOM 254 CG LEU B 59 -9.853 13.994 14.365 1.00 0.00 C ATOM 255 CD1 LEU B 59 -10.859 13.631 13.278 1.00 0.00 C ATOM 256 CD2 LEU B 59 -8.613 13.127 14.199 1.00 0.00 C ATOM 0 H LEU B 59 -12.028 15.208 15.066 1.00 0.00 H new ATOM 0 HA LEU B 59 -10.123 17.429 14.621 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -8.871 15.584 13.312 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -8.676 15.651 15.052 1.00 0.00 H new ATOM 0 HG LEU B 59 -10.344 13.839 15.326 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -11.158 12.589 13.392 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -11.736 14.272 13.365 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -10.403 13.772 12.298 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -8.892 12.076 14.268 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -8.162 13.319 13.225 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -7.895 13.364 14.984 1.00 0.00 H new ATOM 268 N LYS B 60 -10.459 16.901 11.966 1.00 0.00 N ATOM 269 CA LYS B 60 -10.941 16.989 10.597 1.00 0.00 C ATOM 270 C LYS B 60 -9.915 16.341 9.676 1.00 0.00 C ATOM 271 O LYS B 60 -8.737 16.294 10.018 1.00 0.00 O ATOM 272 CB LYS B 60 -11.132 18.456 10.218 1.00 0.00 C ATOM 273 CG LYS B 60 -12.226 19.116 11.062 1.00 0.00 C ATOM 274 CD LYS B 60 -12.186 20.635 10.896 1.00 0.00 C ATOM 275 CE LYS B 60 -10.889 21.164 11.509 1.00 0.00 C ATOM 276 NZ LYS B 60 -10.833 22.636 11.452 1.00 0.00 N ATOM 0 H LYS B 60 -9.459 17.082 12.058 1.00 0.00 H new ATOM 0 HA LYS B 60 -11.897 16.473 10.501 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -10.193 18.993 10.353 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -11.392 18.529 9.162 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -13.203 18.737 10.762 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -12.091 18.855 12.112 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -12.240 20.901 9.840 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -13.047 21.091 11.384 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -10.813 20.835 12.545 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -10.035 20.744 10.977 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -9.942 22.966 11.875 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -10.882 22.947 10.461 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -11.635 23.035 11.980 1.00 0.00 H new ATOM 290 N TYR B 61 -10.343 15.841 8.516 1.00 0.00 N ATOM 291 CA TYR B 61 -9.444 15.229 7.547 1.00 0.00 C ATOM 292 C TYR B 61 -9.672 15.847 6.175 1.00 0.00 C ATOM 293 O TYR B 61 -10.756 16.347 5.879 1.00 0.00 O ATOM 294 CB TYR B 61 -9.689 13.720 7.478 1.00 0.00 C ATOM 295 CG TYR B 61 -9.026 12.911 8.570 1.00 0.00 C ATOM 296 CD1 TYR B 61 -9.569 12.878 9.863 1.00 0.00 C ATOM 297 CD2 TYR B 61 -7.859 12.187 8.283 1.00 0.00 C ATOM 298 CE1 TYR B 61 -8.952 12.115 10.865 1.00 0.00 C ATOM 299 CE2 TYR B 61 -7.255 11.396 9.269 1.00 0.00 C ATOM 300 CZ TYR B 61 -7.800 11.357 10.567 1.00 0.00 C ATOM 301 OH TYR B 61 -7.217 10.595 11.532 1.00 0.00 O ATOM 0 H TYR B 61 -11.321 15.851 8.226 1.00 0.00 H new ATOM 0 HA TYR B 61 -8.415 15.406 7.859 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -10.763 13.540 7.516 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -9.338 13.355 6.513 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -10.463 13.441 10.087 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -7.424 12.240 7.296 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -9.359 12.108 11.865 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -6.374 10.818 9.034 1.00 0.00 H new ATOM 0 HH TYR B 61 -7.900 10.293 12.167 1.00 0.00 H new ATOM 311 N ASP B 62 -8.632 15.804 5.339 1.00 0.00 N ATOM 312 CA ASP B 62 -8.709 16.297 3.975 1.00 0.00 C ATOM 313 C ASP B 62 -7.932 15.380 3.036 1.00 0.00 C ATOM 314 O ASP B 62 -6.708 15.308 3.108 1.00 0.00 O ATOM 315 CB ASP B 62 -8.186 17.733 3.896 1.00 0.00 C ATOM 316 CG ASP B 62 -9.121 18.715 4.597 1.00 0.00 C ATOM 317 OD1 ASP B 62 -10.134 19.093 3.967 1.00 0.00 O ATOM 318 OD2 ASP B 62 -8.817 19.081 5.755 1.00 0.00 O ATOM 0 H ASP B 62 -7.719 15.427 5.594 1.00 0.00 H new ATOM 0 HA ASP B 62 -9.753 16.300 3.661 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -7.197 17.785 4.351 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -8.072 18.022 2.851 1.00 0.00 H new ATOM 323 N PHE B 63 -8.643 14.676 2.153 1.00 0.00 N ATOM 324 CA PHE B 63 -8.026 13.844 1.131 1.00 0.00 C ATOM 325 C PHE B 63 -7.322 14.722 0.100 1.00 0.00 C ATOM 326 O PHE B 63 -7.768 15.835 -0.177 1.00 0.00 O ATOM 327 CB PHE B 63 -9.125 13.027 0.453 1.00 0.00 C ATOM 328 CG PHE B 63 -8.721 12.365 -0.846 1.00 0.00 C ATOM 329 CD1 PHE B 63 -8.063 11.128 -0.840 1.00 0.00 C ATOM 330 CD2 PHE B 63 -9.008 12.996 -2.066 1.00 0.00 C ATOM 331 CE1 PHE B 63 -7.696 10.522 -2.049 1.00 0.00 C ATOM 332 CE2 PHE B 63 -8.639 12.391 -3.276 1.00 0.00 C ATOM 333 CZ PHE B 63 -7.985 11.153 -3.267 1.00 0.00 C ATOM 0 H PHE B 63 -9.663 14.670 2.131 1.00 0.00 H new ATOM 0 HA PHE B 63 -7.288 13.181 1.582 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -9.464 12.257 1.146 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -9.976 13.680 0.261 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -7.838 10.641 0.097 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -9.514 13.950 -2.073 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -7.190 9.568 -2.042 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -8.859 12.879 -4.214 1.00 0.00 H new ATOM 0 HZ PHE B 63 -7.703 10.684 -4.198 1.00 0.00 H new ATOM 343 N LEU B 64 -6.222 14.215 -0.465 1.00 0.00 N ATOM 344 CA LEU B 64 -5.465 14.897 -1.501 1.00 0.00 C ATOM 345 C LEU B 64 -5.238 13.958 -2.688 1.00 0.00 C ATOM 346 O LEU B 64 -5.286 12.733 -2.559 1.00 0.00 O ATOM 347 CB LEU B 64 -4.127 15.408 -0.953 1.00 0.00 C ATOM 348 CG LEU B 64 -4.157 16.748 -0.202 1.00 0.00 C ATOM 349 CD1 LEU B 64 -5.048 17.795 -0.872 1.00 0.00 C ATOM 350 CD2 LEU B 64 -4.626 16.568 1.233 1.00 0.00 C ATOM 0 H LEU B 64 -5.833 13.308 -0.208 1.00 0.00 H new ATOM 0 HA LEU B 64 -6.040 15.759 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -3.722 14.650 -0.282 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -3.431 15.500 -1.786 1.00 0.00 H new ATOM 0 HG LEU B 64 -3.129 17.109 -0.222 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -5.025 18.717 -0.292 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -4.684 17.991 -1.880 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -6.071 17.423 -0.922 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -4.636 17.535 1.737 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -5.631 16.146 1.237 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -3.948 15.894 1.756 1.00 0.00 H new ATOM 362 N SER B 65 -4.990 14.580 -3.848 1.00 0.00 N ATOM 363 CA SER B 65 -4.960 13.967 -5.169 1.00 0.00 C ATOM 364 C SER B 65 -4.035 12.757 -5.302 1.00 0.00 C ATOM 365 O SER B 65 -3.289 12.408 -4.391 1.00 0.00 O ATOM 366 CB SER B 65 -4.574 15.030 -6.198 1.00 0.00 C ATOM 367 OG SER B 65 -5.457 16.130 -6.110 1.00 0.00 O ATOM 0 H SER B 65 -4.795 15.580 -3.884 1.00 0.00 H new ATOM 0 HA SER B 65 -5.963 13.578 -5.345 1.00 0.00 H new ATOM 0 HB2 SER B 65 -3.550 15.360 -6.025 1.00 0.00 H new ATOM 0 HB3 SER B 65 -4.607 14.606 -7.201 1.00 0.00 H new ATOM 0 HG SER B 65 -5.203 16.807 -6.771 1.00 0.00 H new ATOM 373 N GLU B 66 -4.103 12.114 -6.471 1.00 0.00 N ATOM 374 CA GLU B 66 -3.383 10.886 -6.762 1.00 0.00 C ATOM 375 C GLU B 66 -2.394 11.055 -7.914 1.00 0.00 C ATOM 376 O GLU B 66 -2.368 12.087 -8.584 1.00 0.00 O ATOM 377 CB GLU B 66 -4.388 9.763 -7.051 1.00 0.00 C ATOM 378 CG GLU B 66 -5.578 10.182 -7.920 1.00 0.00 C ATOM 379 CD GLU B 66 -5.163 10.853 -9.227 1.00 0.00 C ATOM 380 OE1 GLU B 66 -4.611 10.140 -10.092 1.00 0.00 O ATOM 381 OE2 GLU B 66 -5.400 12.075 -9.348 1.00 0.00 O ATOM 0 H GLU B 66 -4.672 12.444 -7.251 1.00 0.00 H new ATOM 0 HA GLU B 66 -2.790 10.622 -5.887 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -3.865 8.943 -7.544 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -4.764 9.377 -6.104 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -6.181 9.303 -8.146 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -6.210 10.865 -7.353 1.00 0.00 H new ATOM 388 N SER B 67 -1.576 10.020 -8.130 1.00 0.00 N ATOM 389 CA SER B 67 -0.577 9.974 -9.189 1.00 0.00 C ATOM 390 C SER B 67 -0.375 8.532 -9.652 1.00 0.00 C ATOM 391 O SER B 67 -0.882 7.597 -9.032 1.00 0.00 O ATOM 392 CB SER B 67 0.752 10.526 -8.667 1.00 0.00 C ATOM 393 OG SER B 67 0.616 11.879 -8.283 1.00 0.00 O ATOM 0 H SER B 67 -1.595 9.175 -7.558 1.00 0.00 H new ATOM 0 HA SER B 67 -0.922 10.579 -10.028 1.00 0.00 H new ATOM 0 HB2 SER B 67 1.088 9.934 -7.816 1.00 0.00 H new ATOM 0 HB3 SER B 67 1.516 10.437 -9.439 1.00 0.00 H new ATOM 0 HG SER B 67 1.475 12.213 -7.951 1.00 0.00 H new ATOM 399 N GLY B 68 0.370 8.357 -10.745 1.00 0.00 N ATOM 400 CA GLY B 68 0.709 7.049 -11.288 1.00 0.00 C ATOM 401 C GLY B 68 -0.393 6.471 -12.168 1.00 0.00 C ATOM 402 O GLY B 68 -1.488 7.024 -12.272 1.00 0.00 O ATOM 0 H GLY B 68 0.758 9.133 -11.282 1.00 0.00 H new ATOM 0 HA2 GLY B 68 1.627 7.129 -11.869 1.00 0.00 H new ATOM 0 HA3 GLY B 68 0.910 6.361 -10.467 1.00 0.00 H new ATOM 406 N GLU B 69 -0.081 5.338 -12.802 1.00 0.00 N ATOM 407 CA GLU B 69 -0.994 4.603 -13.661 1.00 0.00 C ATOM 408 C GLU B 69 -1.946 3.748 -12.821 1.00 0.00 C ATOM 409 O GLU B 69 -1.943 3.829 -11.595 1.00 0.00 O ATOM 410 CB GLU B 69 -0.183 3.715 -14.606 1.00 0.00 C ATOM 411 CG GLU B 69 0.739 4.542 -15.506 1.00 0.00 C ATOM 412 CD GLU B 69 -0.051 5.523 -16.372 1.00 0.00 C ATOM 413 OE1 GLU B 69 -0.835 5.043 -17.221 1.00 0.00 O ATOM 414 OE2 GLU B 69 0.135 6.746 -16.179 1.00 0.00 O ATOM 0 H GLU B 69 0.838 4.901 -12.726 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.590 5.307 -14.241 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.412 3.011 -14.024 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.861 3.125 -15.223 1.00 0.00 H new ATOM 0 HG2 GLU B 69 1.452 5.091 -14.891 1.00 0.00 H new ATOM 0 HG3 GLU B 69 1.317 3.875 -16.146 1.00 0.00 H new ATOM 421 N SER B 70 -2.765 2.921 -13.480 1.00 0.00 N ATOM 422 CA SER B 70 -3.674 1.993 -12.811 1.00 0.00 C ATOM 423 C SER B 70 -2.921 1.000 -11.926 1.00 0.00 C ATOM 424 O SER B 70 -3.534 0.291 -11.129 1.00 0.00 O ATOM 425 CB SER B 70 -4.464 1.223 -13.866 1.00 0.00 C ATOM 426 OG SER B 70 -3.556 0.670 -14.795 1.00 0.00 O ATOM 0 H SER B 70 -2.814 2.879 -14.498 1.00 0.00 H new ATOM 0 HA SER B 70 -4.342 2.573 -12.174 1.00 0.00 H new ATOM 0 HB2 SER B 70 -5.052 0.434 -13.397 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.166 1.886 -14.372 1.00 0.00 H new ATOM 0 HG SER B 70 -4.050 0.171 -15.478 1.00 0.00 H new ATOM 432 N HIS B 71 -1.595 0.950 -12.066 1.00 0.00 N ATOM 433 CA HIS B 71 -0.708 0.113 -11.279 1.00 0.00 C ATOM 434 C HIS B 71 0.302 1.023 -10.583 1.00 0.00 C ATOM 435 O HIS B 71 0.559 2.130 -11.052 1.00 0.00 O ATOM 436 CB HIS B 71 -0.022 -0.893 -12.207 1.00 0.00 C ATOM 437 CG HIS B 71 0.628 -0.227 -13.391 1.00 0.00 C ATOM 438 ND1 HIS B 71 -0.022 0.219 -14.519 1.00 0.00 N ATOM 439 CD2 HIS B 71 1.960 0.050 -13.539 1.00 0.00 C ATOM 440 CE1 HIS B 71 0.902 0.779 -15.319 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.127 0.689 -14.772 1.00 0.00 N ATOM 0 H HIS B 71 -1.099 1.513 -12.756 1.00 0.00 H new ATOM 0 HA HIS B 71 -1.253 -0.451 -10.522 1.00 0.00 H new ATOM 0 HB2 HIS B 71 0.731 -1.447 -11.646 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.756 -1.619 -12.558 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.742 -0.183 -12.831 1.00 0.00 H new ATOM 0 HE1 HIS B 71 0.689 1.239 -16.273 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.003 1.021 -15.176 1.00 0.00 H new ATOM 449 N ALA B 72 0.875 0.563 -9.465 1.00 0.00 N ATOM 450 CA ALA B 72 1.731 1.388 -8.622 1.00 0.00 C ATOM 451 C ALA B 72 1.053 2.716 -8.250 1.00 0.00 C ATOM 452 O ALA B 72 1.728 3.673 -7.872 1.00 0.00 O ATOM 453 CB ALA B 72 3.084 1.592 -9.306 1.00 0.00 C ATOM 0 H ALA B 72 0.755 -0.391 -9.124 1.00 0.00 H new ATOM 0 HA ALA B 72 1.904 0.869 -7.679 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.722 2.209 -8.674 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.560 0.625 -9.467 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.936 2.088 -10.265 1.00 0.00 H new ATOM 459 N LYS B 73 -0.282 2.772 -8.356 1.00 0.00 N ATOM 460 CA LYS B 73 -1.079 3.960 -8.078 1.00 0.00 C ATOM 461 C LYS B 73 -0.810 4.465 -6.662 1.00 0.00 C ATOM 462 O LYS B 73 -0.450 3.681 -5.785 1.00 0.00 O ATOM 463 CB LYS B 73 -2.562 3.602 -8.252 1.00 0.00 C ATOM 464 CG LYS B 73 -3.474 4.833 -8.285 1.00 0.00 C ATOM 465 CD LYS B 73 -3.352 5.567 -9.621 1.00 0.00 C ATOM 466 CE LYS B 73 -4.052 6.923 -9.559 1.00 0.00 C ATOM 467 NZ LYS B 73 -3.960 7.613 -10.858 1.00 0.00 N ATOM 0 H LYS B 73 -0.844 1.971 -8.644 1.00 0.00 H new ATOM 0 HA LYS B 73 -0.809 4.757 -8.770 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.688 3.038 -9.176 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.871 2.949 -7.436 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.508 4.528 -8.126 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -3.211 5.507 -7.470 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -2.300 5.706 -9.870 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.790 4.962 -10.415 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -5.099 6.786 -9.287 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -3.598 7.538 -8.781 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -3.988 8.642 -10.707 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -3.067 7.356 -11.325 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -4.760 7.329 -11.459 1.00 0.00 H new ATOM 481 N SER B 74 -0.985 5.769 -6.441 1.00 0.00 N ATOM 482 CA SER B 74 -0.822 6.374 -5.126 1.00 0.00 C ATOM 483 C SER B 74 -1.877 7.451 -4.899 1.00 0.00 C ATOM 484 O SER B 74 -2.377 8.045 -5.850 1.00 0.00 O ATOM 485 CB SER B 74 0.575 6.983 -5.002 1.00 0.00 C ATOM 486 OG SER B 74 1.563 5.978 -5.098 1.00 0.00 O ATOM 0 H SER B 74 -1.244 6.432 -7.171 1.00 0.00 H new ATOM 0 HA SER B 74 -0.945 5.599 -4.370 1.00 0.00 H new ATOM 0 HB2 SER B 74 0.725 7.725 -5.786 1.00 0.00 H new ATOM 0 HB3 SER B 74 0.668 7.503 -4.049 1.00 0.00 H new ATOM 0 HG SER B 74 2.451 6.384 -5.018 1.00 0.00 H new ATOM 492 N PHE B 75 -2.203 7.691 -3.628 1.00 0.00 N ATOM 493 CA PHE B 75 -3.179 8.669 -3.170 1.00 0.00 C ATOM 494 C PHE B 75 -2.647 9.287 -1.883 1.00 0.00 C ATOM 495 O PHE B 75 -1.639 8.816 -1.356 1.00 0.00 O ATOM 496 CB PHE B 75 -4.513 7.975 -2.882 1.00 0.00 C ATOM 497 CG PHE B 75 -5.063 7.163 -4.030 1.00 0.00 C ATOM 498 CD1 PHE B 75 -4.543 5.887 -4.290 1.00 0.00 C ATOM 499 CD2 PHE B 75 -6.090 7.678 -4.834 1.00 0.00 C ATOM 500 CE1 PHE B 75 -5.033 5.135 -5.365 1.00 0.00 C ATOM 501 CE2 PHE B 75 -6.581 6.926 -5.909 1.00 0.00 C ATOM 502 CZ PHE B 75 -6.049 5.657 -6.177 1.00 0.00 C ATOM 0 H PHE B 75 -1.771 7.182 -2.857 1.00 0.00 H new ATOM 0 HA PHE B 75 -3.336 9.432 -3.932 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -4.388 7.321 -2.019 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -5.248 8.731 -2.605 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.764 5.484 -3.660 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -6.502 8.654 -4.624 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.629 4.154 -5.568 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -7.369 7.324 -6.531 1.00 0.00 H new ATOM 0 HZ PHE B 75 -6.423 5.081 -7.010 1.00 0.00 H new ATOM 512 N VAL B 76 -3.295 10.331 -1.354 1.00 0.00 N ATOM 513 CA VAL B 76 -2.849 10.843 -0.066 1.00 0.00 C ATOM 514 C VAL B 76 -4.002 11.430 0.739 1.00 0.00 C ATOM 515 O VAL B 76 -5.042 11.793 0.199 1.00 0.00 O ATOM 516 CB VAL B 76 -1.675 11.819 -0.277 1.00 0.00 C ATOM 517 CG1 VAL B 76 -1.858 12.690 -1.516 1.00 0.00 C ATOM 518 CG2 VAL B 76 -1.408 12.723 0.926 1.00 0.00 C ATOM 0 H VAL B 76 -4.089 10.813 -1.776 1.00 0.00 H new ATOM 0 HA VAL B 76 -2.477 10.019 0.543 1.00 0.00 H new ATOM 0 HB VAL B 76 -0.809 11.171 -0.414 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -1.004 13.360 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -1.931 12.055 -2.399 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -2.770 13.278 -1.416 1.00 0.00 H new ATOM 0 HG21 VAL B 76 -0.569 13.383 0.706 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -2.295 13.321 1.136 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -1.170 12.111 1.796 1.00 0.00 H new ATOM 528 N MET B 77 -3.791 11.516 2.054 1.00 0.00 N ATOM 529 CA MET B 77 -4.699 12.135 2.999 1.00 0.00 C ATOM 530 C MET B 77 -3.912 13.152 3.808 1.00 0.00 C ATOM 531 O MET B 77 -2.692 13.064 3.931 1.00 0.00 O ATOM 532 CB MET B 77 -5.240 11.087 3.980 1.00 0.00 C ATOM 533 CG MET B 77 -6.249 10.118 3.369 1.00 0.00 C ATOM 534 SD MET B 77 -7.777 10.875 2.761 1.00 0.00 S ATOM 535 CE MET B 77 -8.399 11.637 4.284 1.00 0.00 C ATOM 0 H MET B 77 -2.952 11.141 2.497 1.00 0.00 H new ATOM 0 HA MET B 77 -5.525 12.595 2.457 1.00 0.00 H new ATOM 0 HB2 MET B 77 -4.403 10.516 4.382 1.00 0.00 H new ATOM 0 HB3 MET B 77 -5.709 11.600 4.820 1.00 0.00 H new ATOM 0 HG2 MET B 77 -5.769 9.593 2.543 1.00 0.00 H new ATOM 0 HG3 MET B 77 -6.507 9.368 4.117 1.00 0.00 H new ATOM 0 HE1 MET B 77 -9.482 11.525 4.331 1.00 0.00 H new ATOM 0 HE2 MET B 77 -7.946 11.148 5.147 1.00 0.00 H new ATOM 0 HE3 MET B 77 -8.143 12.697 4.291 1.00 0.00 H new ATOM 545 N SER B 78 -4.629 14.122 4.364 1.00 0.00 N ATOM 546 CA SER B 78 -4.098 15.022 5.364 1.00 0.00 C ATOM 547 C SER B 78 -5.117 15.141 6.489 1.00 0.00 C ATOM 548 O SER B 78 -6.244 14.664 6.359 1.00 0.00 O ATOM 549 CB SER B 78 -3.757 16.377 4.745 1.00 0.00 C ATOM 550 OG SER B 78 -4.927 17.020 4.296 1.00 0.00 O ATOM 0 H SER B 78 -5.604 14.302 4.126 1.00 0.00 H new ATOM 0 HA SER B 78 -3.167 14.630 5.773 1.00 0.00 H new ATOM 0 HB2 SER B 78 -3.250 17.002 5.480 1.00 0.00 H new ATOM 0 HB3 SER B 78 -3.067 16.240 3.912 1.00 0.00 H new ATOM 0 HG SER B 78 -5.537 16.357 3.910 1.00 0.00 H new ATOM 556 N VAL B 79 -4.732 15.776 7.596 1.00 0.00 N ATOM 557 CA VAL B 79 -5.620 15.910 8.740 1.00 0.00 C ATOM 558 C VAL B 79 -5.365 17.244 9.426 1.00 0.00 C ATOM 559 O VAL B 79 -4.317 17.857 9.230 1.00 0.00 O ATOM 560 CB VAL B 79 -5.370 14.780 9.750 1.00 0.00 C ATOM 561 CG1 VAL B 79 -6.585 14.499 10.631 1.00 0.00 C ATOM 562 CG2 VAL B 79 -4.857 13.485 9.132 1.00 0.00 C ATOM 0 H VAL B 79 -3.814 16.203 7.720 1.00 0.00 H new ATOM 0 HA VAL B 79 -6.650 15.856 8.388 1.00 0.00 H new ATOM 0 HB VAL B 79 -4.567 15.165 10.378 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -6.352 13.692 11.326 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -6.843 15.397 11.192 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -7.428 14.207 10.005 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -4.708 12.742 9.915 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -5.585 13.112 8.412 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -3.910 13.673 8.626 1.00 0.00 H new ATOM 572 N VAL B 80 -6.331 17.683 10.233 1.00 0.00 N ATOM 573 CA VAL B 80 -6.181 18.826 11.112 1.00 0.00 C ATOM 574 C VAL B 80 -6.778 18.450 12.454 1.00 0.00 C ATOM 575 O VAL B 80 -7.992 18.316 12.594 1.00 0.00 O ATOM 576 CB VAL B 80 -6.843 20.086 10.555 1.00 0.00 C ATOM 577 CG1 VAL B 80 -6.679 21.218 11.573 1.00 0.00 C ATOM 578 CG2 VAL B 80 -6.191 20.510 9.240 1.00 0.00 C ATOM 0 H VAL B 80 -7.250 17.243 10.290 1.00 0.00 H new ATOM 0 HA VAL B 80 -5.123 19.067 11.209 1.00 0.00 H new ATOM 0 HB VAL B 80 -7.897 19.876 10.371 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -7.147 22.124 11.188 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -7.154 20.935 12.512 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -5.618 21.402 11.744 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -6.680 21.409 8.865 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -5.134 20.715 9.408 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -6.293 19.709 8.508 1.00 0.00 H new ATOM 588 N VAL B 81 -5.903 18.282 13.442 1.00 0.00 N ATOM 589 CA VAL B 81 -6.297 17.892 14.786 1.00 0.00 C ATOM 590 C VAL B 81 -5.545 18.760 15.786 1.00 0.00 C ATOM 591 O VAL B 81 -4.357 19.016 15.609 1.00 0.00 O ATOM 592 CB VAL B 81 -6.006 16.398 14.992 1.00 0.00 C ATOM 593 CG1 VAL B 81 -4.601 16.027 14.521 1.00 0.00 C ATOM 594 CG2 VAL B 81 -6.178 16.009 16.461 1.00 0.00 C ATOM 0 H VAL B 81 -4.898 18.414 13.329 1.00 0.00 H new ATOM 0 HA VAL B 81 -7.366 18.043 14.936 1.00 0.00 H new ATOM 0 HB VAL B 81 -6.725 15.844 14.389 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -4.432 14.962 14.683 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -4.502 16.253 13.459 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -3.865 16.601 15.084 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -5.967 14.947 16.583 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -5.488 16.589 17.074 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -7.202 16.214 16.774 1.00 0.00 H new ATOM 604 N ASP B 82 -6.237 19.215 16.836 1.00 0.00 N ATOM 605 CA ASP B 82 -5.661 20.084 17.859 1.00 0.00 C ATOM 606 C ASP B 82 -5.071 21.374 17.269 1.00 0.00 C ATOM 607 O ASP B 82 -4.355 22.105 17.953 1.00 0.00 O ATOM 608 CB ASP B 82 -4.642 19.276 18.672 1.00 0.00 C ATOM 609 CG ASP B 82 -4.063 20.067 19.842 1.00 0.00 C ATOM 610 OD1 ASP B 82 -4.863 20.516 20.692 1.00 0.00 O ATOM 611 OD2 ASP B 82 -2.819 20.214 19.873 1.00 0.00 O ATOM 0 H ASP B 82 -7.218 18.987 16.998 1.00 0.00 H new ATOM 0 HA ASP B 82 -6.451 20.425 18.528 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -5.120 18.372 19.050 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -3.831 18.958 18.017 1.00 0.00 H new ATOM 616 N GLY B 83 -5.367 21.662 15.997 1.00 0.00 N ATOM 617 CA GLY B 83 -4.846 22.824 15.290 1.00 0.00 C ATOM 618 C GLY B 83 -3.588 22.477 14.502 1.00 0.00 C ATOM 619 O GLY B 83 -3.132 23.274 13.684 1.00 0.00 O ATOM 0 H GLY B 83 -5.984 21.083 15.427 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -5.607 23.211 14.612 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -4.623 23.617 16.004 1.00 0.00 H new ATOM 623 N GLN B 84 -3.031 21.289 14.748 1.00 0.00 N ATOM 624 CA GLN B 84 -1.867 20.797 14.038 1.00 0.00 C ATOM 625 C GLN B 84 -2.303 20.256 12.677 1.00 0.00 C ATOM 626 O GLN B 84 -3.497 20.117 12.419 1.00 0.00 O ATOM 627 CB GLN B 84 -1.205 19.693 14.868 1.00 0.00 C ATOM 628 CG GLN B 84 -0.803 20.218 16.245 1.00 0.00 C ATOM 629 CD GLN B 84 -0.144 19.142 17.097 1.00 0.00 C ATOM 630 OE1 GLN B 84 0.780 18.466 16.653 1.00 0.00 O ATOM 631 NE2 GLN B 84 -0.610 18.971 18.332 1.00 0.00 N ATOM 0 H GLN B 84 -3.384 20.642 15.453 1.00 0.00 H new ATOM 0 HA GLN B 84 -1.149 21.602 13.884 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -1.892 18.854 14.980 1.00 0.00 H new ATOM 0 HB3 GLN B 84 -0.325 19.317 14.346 1.00 0.00 H new ATOM 0 HG2 GLN B 84 -0.117 21.057 16.127 1.00 0.00 H new ATOM 0 HG3 GLN B 84 -1.686 20.598 16.760 1.00 0.00 H new ATOM 0 HE21 GLN B 84 -1.379 19.549 18.671 1.00 0.00 H new ATOM 0 HE22 GLN B 84 -0.198 18.262 18.939 1.00 0.00 H new ATOM 640 N PHE B 85 -1.341 19.948 11.804 1.00 0.00 N ATOM 641 CA PHE B 85 -1.627 19.431 10.473 1.00 0.00 C ATOM 642 C PHE B 85 -0.744 18.222 10.185 1.00 0.00 C ATOM 643 O PHE B 85 0.411 18.180 10.606 1.00 0.00 O ATOM 644 CB PHE B 85 -1.382 20.535 9.443 1.00 0.00 C ATOM 645 CG PHE B 85 -1.468 20.060 8.009 1.00 0.00 C ATOM 646 CD1 PHE B 85 -2.704 20.015 7.351 1.00 0.00 C ATOM 647 CD2 PHE B 85 -0.304 19.660 7.335 1.00 0.00 C ATOM 648 CE1 PHE B 85 -2.778 19.571 6.023 1.00 0.00 C ATOM 649 CE2 PHE B 85 -0.377 19.220 6.007 1.00 0.00 C ATOM 650 CZ PHE B 85 -1.614 19.175 5.350 1.00 0.00 C ATOM 0 H PHE B 85 -0.346 20.051 12.004 1.00 0.00 H new ATOM 0 HA PHE B 85 -2.669 19.115 10.415 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -2.110 21.331 9.597 1.00 0.00 H new ATOM 0 HB3 PHE B 85 -0.396 20.967 9.615 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -3.601 20.323 7.867 1.00 0.00 H new ATOM 0 HD2 PHE B 85 0.650 19.691 7.841 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -3.732 19.534 5.519 1.00 0.00 H new ATOM 0 HE2 PHE B 85 0.521 18.915 5.489 1.00 0.00 H new ATOM 0 HZ PHE B 85 -1.670 18.836 4.326 1.00 0.00 H new ATOM 660 N PHE B 86 -1.294 17.240 9.465 1.00 0.00 N ATOM 661 CA PHE B 86 -0.570 16.022 9.124 1.00 0.00 C ATOM 662 C PHE B 86 -0.845 15.591 7.686 1.00 0.00 C ATOM 663 O PHE B 86 -1.763 16.097 7.047 1.00 0.00 O ATOM 664 CB PHE B 86 -0.972 14.920 10.104 1.00 0.00 C ATOM 665 CG PHE B 86 -0.652 15.291 11.531 1.00 0.00 C ATOM 666 CD1 PHE B 86 -1.557 16.051 12.287 1.00 0.00 C ATOM 667 CD2 PHE B 86 0.561 14.879 12.095 1.00 0.00 C ATOM 668 CE1 PHE B 86 -1.236 16.425 13.598 1.00 0.00 C ATOM 669 CE2 PHE B 86 0.874 15.240 13.410 1.00 0.00 C ATOM 670 CZ PHE B 86 -0.021 16.013 14.164 1.00 0.00 C ATOM 0 H PHE B 86 -2.248 17.271 9.106 1.00 0.00 H new ATOM 0 HA PHE B 86 0.500 16.213 9.200 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -2.040 14.723 10.011 1.00 0.00 H new ATOM 0 HB3 PHE B 86 -0.454 13.997 9.844 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -2.502 16.348 11.858 1.00 0.00 H new ATOM 0 HD2 PHE B 86 1.253 14.284 11.517 1.00 0.00 H new ATOM 0 HE1 PHE B 86 -1.923 17.029 14.172 1.00 0.00 H new ATOM 0 HE2 PHE B 86 1.809 14.922 13.847 1.00 0.00 H new ATOM 0 HZ PHE B 86 0.225 16.290 15.178 1.00 0.00 H new ATOM 680 N GLU B 87 -0.040 14.651 7.185 1.00 0.00 N ATOM 681 CA GLU B 87 -0.156 14.124 5.834 1.00 0.00 C ATOM 682 C GLU B 87 0.251 12.647 5.823 1.00 0.00 C ATOM 683 O GLU B 87 0.903 12.175 6.754 1.00 0.00 O ATOM 684 CB GLU B 87 0.734 14.963 4.910 1.00 0.00 C ATOM 685 CG GLU B 87 0.514 14.633 3.433 1.00 0.00 C ATOM 686 CD GLU B 87 1.329 15.570 2.544 1.00 0.00 C ATOM 687 OE1 GLU B 87 2.509 15.239 2.286 1.00 0.00 O ATOM 688 OE2 GLU B 87 0.768 16.608 2.129 1.00 0.00 O ATOM 0 H GLU B 87 0.721 14.232 7.719 1.00 0.00 H new ATOM 0 HA GLU B 87 -1.185 14.185 5.480 1.00 0.00 H new ATOM 0 HB2 GLU B 87 0.532 16.021 5.077 1.00 0.00 H new ATOM 0 HB3 GLU B 87 1.780 14.794 5.166 1.00 0.00 H new ATOM 0 HG2 GLU B 87 0.800 13.599 3.240 1.00 0.00 H new ATOM 0 HG3 GLU B 87 -0.545 14.721 3.189 1.00 0.00 H new ATOM 695 N GLY B 88 -0.131 11.915 4.773 1.00 0.00 N ATOM 696 CA GLY B 88 0.183 10.500 4.652 1.00 0.00 C ATOM 697 C GLY B 88 -0.308 9.940 3.322 1.00 0.00 C ATOM 698 O GLY B 88 -1.513 9.842 3.103 1.00 0.00 O ATOM 0 H GLY B 88 -0.664 12.290 3.989 1.00 0.00 H new ATOM 0 HA2 GLY B 88 1.260 10.355 4.736 1.00 0.00 H new ATOM 0 HA3 GLY B 88 -0.277 9.951 5.473 1.00 0.00 H new ATOM 702 N SER B 89 0.618 9.574 2.432 1.00 0.00 N ATOM 703 CA SER B 89 0.267 8.964 1.157 1.00 0.00 C ATOM 704 C SER B 89 0.225 7.442 1.271 1.00 0.00 C ATOM 705 O SER B 89 0.733 6.870 2.237 1.00 0.00 O ATOM 706 CB SER B 89 1.266 9.402 0.084 1.00 0.00 C ATOM 707 OG SER B 89 2.570 8.993 0.435 1.00 0.00 O ATOM 0 H SER B 89 1.621 9.692 2.577 1.00 0.00 H new ATOM 0 HA SER B 89 -0.730 9.300 0.871 1.00 0.00 H new ATOM 0 HB2 SER B 89 0.989 8.972 -0.878 1.00 0.00 H new ATOM 0 HB3 SER B 89 1.236 10.486 -0.031 1.00 0.00 H new ATOM 0 HG SER B 89 3.200 9.277 -0.260 1.00 0.00 H new ATOM 713 N GLY B 90 -0.380 6.782 0.280 1.00 0.00 N ATOM 714 CA GLY B 90 -0.490 5.333 0.244 1.00 0.00 C ATOM 715 C GLY B 90 -0.981 4.864 -1.121 1.00 0.00 C ATOM 716 O GLY B 90 -1.407 5.676 -1.939 1.00 0.00 O ATOM 0 H GLY B 90 -0.808 7.246 -0.521 1.00 0.00 H new ATOM 0 HA2 GLY B 90 0.479 4.884 0.461 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -1.178 4.996 1.019 1.00 0.00 H new ATOM 720 N ARG B 91 -0.926 3.552 -1.378 1.00 0.00 N ATOM 721 CA ARG B 91 -1.357 3.001 -2.659 1.00 0.00 C ATOM 722 C ARG B 91 -2.879 2.971 -2.794 1.00 0.00 C ATOM 723 O ARG B 91 -3.395 2.720 -3.880 1.00 0.00 O ATOM 724 CB ARG B 91 -0.780 1.596 -2.841 1.00 0.00 C ATOM 725 CG ARG B 91 -1.443 0.602 -1.886 1.00 0.00 C ATOM 726 CD ARG B 91 -0.704 -0.732 -1.925 1.00 0.00 C ATOM 727 NE ARG B 91 -1.521 -1.790 -1.325 1.00 0.00 N ATOM 728 CZ ARG B 91 -1.049 -2.855 -0.672 1.00 0.00 C ATOM 729 NH1 ARG B 91 0.261 -3.036 -0.512 1.00 0.00 N ATOM 730 NH2 ARG B 91 -1.896 -3.749 -0.172 1.00 0.00 N ATOM 0 H ARG B 91 -0.587 2.856 -0.714 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.979 3.657 -3.443 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -0.927 1.270 -3.871 1.00 0.00 H new ATOM 0 HB3 ARG B 91 0.295 1.615 -2.663 1.00 0.00 H new ATOM 0 HG2 ARG B 91 -1.437 1.001 -0.872 1.00 0.00 H new ATOM 0 HG3 ARG B 91 -2.487 0.457 -2.166 1.00 0.00 H new ATOM 0 HD2 ARG B 91 -0.463 -0.991 -2.956 1.00 0.00 H new ATOM 0 HD3 ARG B 91 0.241 -0.646 -1.389 1.00 0.00 H new ATOM 0 HE ARG B 91 -2.534 -1.706 -1.413 1.00 0.00 H new ATOM 0 HH11 ARG B 91 0.920 -2.356 -0.891 1.00 0.00 H new ATOM 0 HH12 ARG B 91 0.605 -3.855 -0.011 1.00 0.00 H new ATOM 0 HH21 ARG B 91 -2.901 -3.620 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG B 91 -1.541 -4.564 0.328 1.00 0.00 H new ATOM 744 N ASN B 92 -3.590 3.226 -1.694 1.00 0.00 N ATOM 745 CA ASN B 92 -5.042 3.257 -1.640 1.00 0.00 C ATOM 746 C ASN B 92 -5.487 4.276 -0.592 1.00 0.00 C ATOM 747 O ASN B 92 -4.693 4.682 0.257 1.00 0.00 O ATOM 748 CB ASN B 92 -5.588 1.856 -1.333 1.00 0.00 C ATOM 749 CG ASN B 92 -5.005 1.243 -0.067 1.00 0.00 C ATOM 750 OD1 ASN B 92 -3.795 1.116 0.078 1.00 0.00 O ATOM 751 ND2 ASN B 92 -5.867 0.856 0.869 1.00 0.00 N ATOM 0 H ASN B 92 -3.153 3.422 -0.793 1.00 0.00 H new ATOM 0 HA ASN B 92 -5.443 3.561 -2.607 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.672 1.910 -1.235 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.376 1.199 -2.177 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -5.526 0.441 1.736 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -6.869 0.975 0.720 1.00 0.00 H new ATOM 758 N LYS B 93 -6.756 4.695 -0.647 1.00 0.00 N ATOM 759 CA LYS B 93 -7.273 5.747 0.221 1.00 0.00 C ATOM 760 C LYS B 93 -7.274 5.346 1.697 1.00 0.00 C ATOM 761 O LYS B 93 -7.049 6.195 2.558 1.00 0.00 O ATOM 762 CB LYS B 93 -8.689 6.123 -0.227 1.00 0.00 C ATOM 763 CG LYS B 93 -8.665 6.684 -1.651 1.00 0.00 C ATOM 764 CD LYS B 93 -10.060 7.148 -2.065 1.00 0.00 C ATOM 765 CE LYS B 93 -10.004 7.729 -3.478 1.00 0.00 C ATOM 766 NZ LYS B 93 -11.320 8.244 -3.899 1.00 0.00 N ATOM 0 H LYS B 93 -7.447 4.314 -1.293 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.609 6.606 0.131 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -9.336 5.247 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -9.109 6.862 0.455 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -7.966 7.518 -1.708 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -8.308 5.921 -2.343 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -10.758 6.312 -2.031 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -10.428 7.899 -1.366 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -9.268 8.533 -3.514 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -9.672 6.961 -4.176 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -11.249 8.631 -4.862 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -12.015 7.471 -3.887 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -11.625 8.994 -3.246 1.00 0.00 H new ATOM 780 N LYS B 94 -7.521 4.068 2.003 1.00 0.00 N ATOM 781 CA LYS B 94 -7.543 3.598 3.386 1.00 0.00 C ATOM 782 C LYS B 94 -6.148 3.655 4.001 1.00 0.00 C ATOM 783 O LYS B 94 -5.991 4.094 5.137 1.00 0.00 O ATOM 784 CB LYS B 94 -8.065 2.159 3.445 1.00 0.00 C ATOM 785 CG LYS B 94 -9.530 2.061 3.014 1.00 0.00 C ATOM 786 CD LYS B 94 -9.977 0.597 2.976 1.00 0.00 C ATOM 787 CE LYS B 94 -9.864 -0.053 4.356 1.00 0.00 C ATOM 788 NZ LYS B 94 -10.173 -1.493 4.301 1.00 0.00 N ATOM 0 H LYS B 94 -7.708 3.343 1.310 1.00 0.00 H new ATOM 0 HA LYS B 94 -8.205 4.251 3.954 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -7.455 1.526 2.801 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -7.960 1.777 4.460 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -10.158 2.622 3.706 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -9.658 2.513 2.030 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -11.008 0.538 2.627 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -9.366 0.046 2.261 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -8.856 0.089 4.745 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -10.546 0.440 5.049 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -10.087 -1.903 5.253 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -11.144 -1.627 3.953 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -9.506 -1.967 3.659 1.00 0.00 H new ATOM 802 N LEU B 95 -5.137 3.211 3.250 1.00 0.00 N ATOM 803 CA LEU B 95 -3.762 3.166 3.728 1.00 0.00 C ATOM 804 C LEU B 95 -3.237 4.585 3.932 1.00 0.00 C ATOM 805 O LEU B 95 -2.527 4.853 4.898 1.00 0.00 O ATOM 806 CB LEU B 95 -2.937 2.373 2.705 1.00 0.00 C ATOM 807 CG LEU B 95 -1.542 1.922 3.156 1.00 0.00 C ATOM 808 CD1 LEU B 95 -0.488 3.014 3.003 1.00 0.00 C ATOM 809 CD2 LEU B 95 -1.554 1.398 4.591 1.00 0.00 C ATOM 0 H LEU B 95 -5.253 2.874 2.294 1.00 0.00 H new ATOM 0 HA LEU B 95 -3.692 2.668 4.695 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -3.506 1.488 2.419 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.826 2.984 1.809 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.265 1.106 2.489 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.478 2.637 3.338 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -0.419 3.309 1.956 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.769 3.878 3.606 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -0.548 1.088 4.874 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -1.893 2.186 5.263 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -2.229 0.545 4.661 1.00 0.00 H new ATOM 821 N ALA B 96 -3.590 5.492 3.018 1.00 0.00 N ATOM 822 CA ALA B 96 -3.212 6.892 3.122 1.00 0.00 C ATOM 823 C ALA B 96 -3.725 7.502 4.428 1.00 0.00 C ATOM 824 O ALA B 96 -2.971 8.174 5.131 1.00 0.00 O ATOM 825 CB ALA B 96 -3.759 7.643 1.906 1.00 0.00 C ATOM 0 H ALA B 96 -4.144 5.272 2.190 1.00 0.00 H new ATOM 0 HA ALA B 96 -2.125 6.976 3.136 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -3.482 8.695 1.973 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -3.340 7.215 0.995 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.845 7.555 1.882 1.00 0.00 H new ATOM 831 N LYS B 97 -5.000 7.277 4.767 1.00 0.00 N ATOM 832 CA LYS B 97 -5.552 7.790 6.016 1.00 0.00 C ATOM 833 C LYS B 97 -4.889 7.116 7.208 1.00 0.00 C ATOM 834 O LYS B 97 -4.622 7.779 8.203 1.00 0.00 O ATOM 835 CB LYS B 97 -7.063 7.567 6.068 1.00 0.00 C ATOM 836 CG LYS B 97 -7.696 8.498 7.102 1.00 0.00 C ATOM 837 CD LYS B 97 -9.068 7.962 7.513 1.00 0.00 C ATOM 838 CE LYS B 97 -9.661 8.784 8.656 1.00 0.00 C ATOM 839 NZ LYS B 97 -10.169 10.082 8.179 1.00 0.00 N ATOM 0 H LYS B 97 -5.660 6.748 4.197 1.00 0.00 H new ATOM 0 HA LYS B 97 -5.353 8.861 6.060 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -7.500 7.751 5.086 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -7.277 6.529 6.323 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -7.050 8.578 7.976 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -7.797 9.501 6.688 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -9.742 7.985 6.657 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.978 6.920 7.819 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -10.471 8.225 9.126 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.901 8.948 9.420 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -11.064 10.302 8.660 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -9.472 10.825 8.387 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -10.330 10.036 7.153 1.00 0.00 H new ATOM 853 N ALA B 98 -4.620 5.811 7.124 1.00 0.00 N ATOM 854 CA ALA B 98 -4.007 5.093 8.230 1.00 0.00 C ATOM 855 C ALA B 98 -2.620 5.657 8.531 1.00 0.00 C ATOM 856 O ALA B 98 -2.179 5.631 9.678 1.00 0.00 O ATOM 857 CB ALA B 98 -3.923 3.608 7.882 1.00 0.00 C ATOM 0 H ALA B 98 -4.818 5.238 6.304 1.00 0.00 H new ATOM 0 HA ALA B 98 -4.619 5.216 9.124 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -3.464 3.066 8.709 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.926 3.219 7.705 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -3.320 3.478 6.984 1.00 0.00 H new ATOM 863 N ARG B 99 -1.933 6.167 7.507 1.00 0.00 N ATOM 864 CA ARG B 99 -0.617 6.764 7.658 1.00 0.00 C ATOM 865 C ARG B 99 -0.722 8.137 8.318 1.00 0.00 C ATOM 866 O ARG B 99 -0.086 8.380 9.340 1.00 0.00 O ATOM 867 CB ARG B 99 0.030 6.857 6.278 1.00 0.00 C ATOM 868 CG ARG B 99 1.496 7.266 6.399 1.00 0.00 C ATOM 869 CD ARG B 99 2.117 7.222 5.007 1.00 0.00 C ATOM 870 NE ARG B 99 3.531 7.607 5.030 1.00 0.00 N ATOM 871 CZ ARG B 99 4.283 7.703 3.930 1.00 0.00 C ATOM 872 NH1 ARG B 99 3.763 7.444 2.733 1.00 0.00 N ATOM 873 NH2 ARG B 99 5.562 8.060 4.024 1.00 0.00 N ATOM 0 H ARG B 99 -2.281 6.175 6.548 1.00 0.00 H new ATOM 0 HA ARG B 99 0.004 6.145 8.306 1.00 0.00 H new ATOM 0 HB2 ARG B 99 -0.044 5.896 5.770 1.00 0.00 H new ATOM 0 HB3 ARG B 99 -0.507 7.583 5.667 1.00 0.00 H new ATOM 0 HG2 ARG B 99 1.578 8.268 6.821 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.025 6.592 7.073 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.021 6.216 4.597 1.00 0.00 H new ATOM 0 HD3 ARG B 99 1.569 7.890 4.343 1.00 0.00 H new ATOM 0 HE ARG B 99 3.963 7.812 5.931 1.00 0.00 H new ATOM 0 HH11 ARG B 99 2.784 7.170 2.651 1.00 0.00 H new ATOM 0 HH12 ARG B 99 4.343 7.519 1.898 1.00 0.00 H new ATOM 0 HH21 ARG B 99 5.970 8.261 4.937 1.00 0.00 H new ATOM 0 HH22 ARG B 99 6.134 8.133 3.183 1.00 0.00 H new ATOM 887 N ALA B 100 -1.522 9.035 7.739 1.00 0.00 N ATOM 888 CA ALA B 100 -1.704 10.378 8.265 1.00 0.00 C ATOM 889 C ALA B 100 -2.325 10.348 9.661 1.00 0.00 C ATOM 890 O ALA B 100 -1.993 11.178 10.506 1.00 0.00 O ATOM 891 CB ALA B 100 -2.596 11.162 7.304 1.00 0.00 C ATOM 0 H ALA B 100 -2.059 8.846 6.893 1.00 0.00 H new ATOM 0 HA ALA B 100 -0.731 10.862 8.352 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -2.742 12.173 7.685 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -2.122 11.209 6.324 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -3.562 10.664 7.216 1.00 0.00 H new ATOM 897 N ALA B 101 -3.225 9.391 9.905 1.00 0.00 N ATOM 898 CA ALA B 101 -3.880 9.224 11.191 1.00 0.00 C ATOM 899 C ALA B 101 -2.890 8.694 12.228 1.00 0.00 C ATOM 900 O ALA B 101 -2.934 9.096 13.387 1.00 0.00 O ATOM 901 CB ALA B 101 -5.052 8.258 11.015 1.00 0.00 C ATOM 0 H ALA B 101 -3.517 8.709 9.205 1.00 0.00 H new ATOM 0 HA ALA B 101 -4.249 10.185 11.549 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -5.557 8.120 11.971 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -5.755 8.667 10.289 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -4.681 7.297 10.659 1.00 0.00 H new ATOM 907 N GLN B 102 -1.992 7.793 11.820 1.00 0.00 N ATOM 908 CA GLN B 102 -0.951 7.290 12.703 1.00 0.00 C ATOM 909 C GLN B 102 0.009 8.417 13.082 1.00 0.00 C ATOM 910 O GLN B 102 0.473 8.464 14.220 1.00 0.00 O ATOM 911 CB GLN B 102 -0.250 6.113 12.016 1.00 0.00 C ATOM 912 CG GLN B 102 1.049 5.680 12.704 1.00 0.00 C ATOM 913 CD GLN B 102 2.242 6.549 12.317 1.00 0.00 C ATOM 914 OE1 GLN B 102 2.517 6.754 11.138 1.00 0.00 O ATOM 915 NE2 GLN B 102 2.964 7.069 13.307 1.00 0.00 N ATOM 0 H GLN B 102 -1.970 7.399 10.879 1.00 0.00 H new ATOM 0 HA GLN B 102 -1.379 6.925 13.637 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.933 5.264 11.983 1.00 0.00 H new ATOM 0 HB3 GLN B 102 -0.030 6.385 10.984 1.00 0.00 H new ATOM 0 HG2 GLN B 102 0.913 5.719 13.785 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.263 4.643 12.447 1.00 0.00 H new ATOM 0 HE21 GLN B 102 2.710 6.880 14.277 1.00 0.00 H new ATOM 0 HE22 GLN B 102 3.771 7.656 13.096 1.00 0.00 H new ATOM 924 N SER B 103 0.315 9.328 12.151 1.00 0.00 N ATOM 925 CA SER B 103 1.157 10.475 12.465 1.00 0.00 C ATOM 926 C SER B 103 0.429 11.419 13.419 1.00 0.00 C ATOM 927 O SER B 103 1.018 11.911 14.381 1.00 0.00 O ATOM 928 CB SER B 103 1.523 11.228 11.189 1.00 0.00 C ATOM 929 OG SER B 103 2.261 10.393 10.320 1.00 0.00 O ATOM 0 H SER B 103 -0.007 9.289 11.184 1.00 0.00 H new ATOM 0 HA SER B 103 2.068 10.112 12.942 1.00 0.00 H new ATOM 0 HB2 SER B 103 0.617 11.573 10.690 1.00 0.00 H new ATOM 0 HB3 SER B 103 2.108 12.114 11.437 1.00 0.00 H new ATOM 0 HG SER B 103 1.668 9.713 9.937 1.00 0.00 H new ATOM 935 N ALA B 104 -0.856 11.669 13.150 1.00 0.00 N ATOM 936 CA ALA B 104 -1.682 12.525 13.981 1.00 0.00 C ATOM 937 C ALA B 104 -1.721 11.990 15.412 1.00 0.00 C ATOM 938 O ALA B 104 -1.573 12.750 16.365 1.00 0.00 O ATOM 939 CB ALA B 104 -3.084 12.589 13.376 1.00 0.00 C ATOM 0 H ALA B 104 -1.346 11.278 12.345 1.00 0.00 H new ATOM 0 HA ALA B 104 -1.264 13.531 14.017 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -3.717 13.229 13.991 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -3.026 12.997 12.367 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -3.510 11.586 13.339 1.00 0.00 H new ATOM 945 N LEU B 105 -1.921 10.678 15.557 1.00 0.00 N ATOM 946 CA LEU B 105 -1.934 10.004 16.844 1.00 0.00 C ATOM 947 C LEU B 105 -0.574 10.171 17.520 1.00 0.00 C ATOM 948 O LEU B 105 -0.491 10.727 18.612 1.00 0.00 O ATOM 949 CB LEU B 105 -2.287 8.531 16.596 1.00 0.00 C ATOM 950 CG LEU B 105 -2.683 7.758 17.857 1.00 0.00 C ATOM 951 CD1 LEU B 105 -3.243 6.400 17.442 1.00 0.00 C ATOM 952 CD2 LEU B 105 -1.500 7.500 18.788 1.00 0.00 C ATOM 0 H LEU B 105 -2.080 10.051 14.768 1.00 0.00 H new ATOM 0 HA LEU B 105 -2.677 10.433 17.516 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -3.108 8.482 15.881 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -1.432 8.037 16.135 1.00 0.00 H new ATOM 0 HG LEU B 105 -3.414 8.366 18.390 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -3.530 5.838 18.331 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -4.117 6.545 16.807 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -2.483 5.846 16.891 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -1.840 6.949 19.665 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.744 6.916 18.263 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -1.070 8.451 19.102 1.00 0.00 H new ATOM 964 N ALA B 106 0.492 9.690 16.874 1.00 0.00 N ATOM 965 CA ALA B 106 1.835 9.688 17.436 1.00 0.00 C ATOM 966 C ALA B 106 2.335 11.077 17.840 1.00 0.00 C ATOM 967 O ALA B 106 3.303 11.171 18.595 1.00 0.00 O ATOM 968 CB ALA B 106 2.788 9.058 16.422 1.00 0.00 C ATOM 0 H ALA B 106 0.441 9.288 15.938 1.00 0.00 H new ATOM 0 HA ALA B 106 1.802 9.106 18.357 1.00 0.00 H new ATOM 0 HB1 ALA B 106 3.799 9.050 16.829 1.00 0.00 H new ATOM 0 HB2 ALA B 106 2.473 8.036 16.213 1.00 0.00 H new ATOM 0 HB3 ALA B 106 2.773 9.638 15.500 1.00 0.00 H new ATOM 974 N THR B 107 1.701 12.150 17.358 1.00 0.00 N ATOM 975 CA THR B 107 2.108 13.504 17.714 1.00 0.00 C ATOM 976 C THR B 107 1.168 14.120 18.744 1.00 0.00 C ATOM 977 O THR B 107 1.618 14.546 19.806 1.00 0.00 O ATOM 978 CB THR B 107 2.178 14.373 16.461 1.00 0.00 C ATOM 979 OG1 THR B 107 3.077 13.790 15.543 1.00 0.00 O ATOM 980 CG2 THR B 107 2.679 15.771 16.817 1.00 0.00 C ATOM 0 H THR B 107 0.905 12.103 16.721 1.00 0.00 H new ATOM 0 HA THR B 107 3.098 13.452 18.167 1.00 0.00 H new ATOM 0 HB THR B 107 1.182 14.446 16.024 1.00 0.00 H new ATOM 0 HG1 THR B 107 2.611 13.105 15.019 1.00 0.00 H new ATOM 0 HG21 THR B 107 2.725 16.382 15.915 1.00 0.00 H new ATOM 0 HG22 THR B 107 1.997 16.231 17.532 1.00 0.00 H new ATOM 0 HG23 THR B 107 3.673 15.700 17.258 1.00 0.00 H new ATOM 988 N VAL B 108 -0.132 14.172 18.443 1.00 0.00 N ATOM 989 CA VAL B 108 -1.104 14.839 19.301 1.00 0.00 C ATOM 990 C VAL B 108 -1.266 14.102 20.628 1.00 0.00 C ATOM 991 O VAL B 108 -1.570 14.725 21.644 1.00 0.00 O ATOM 992 CB VAL B 108 -2.443 14.929 18.565 1.00 0.00 C ATOM 993 CG1 VAL B 108 -3.509 15.635 19.403 1.00 0.00 C ATOM 994 CG2 VAL B 108 -2.272 15.732 17.276 1.00 0.00 C ATOM 0 H VAL B 108 -0.534 13.755 17.603 1.00 0.00 H new ATOM 0 HA VAL B 108 -0.746 15.843 19.529 1.00 0.00 H new ATOM 0 HB VAL B 108 -2.762 13.907 18.361 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -4.443 15.677 18.843 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -3.666 15.084 20.330 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -3.179 16.648 19.634 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -3.228 15.793 16.756 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -1.925 16.737 17.517 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -1.541 15.240 16.635 1.00 0.00 H new ATOM 1004 N PHE B 109 -1.065 12.781 20.635 1.00 0.00 N ATOM 1005 CA PHE B 109 -1.216 11.992 21.849 1.00 0.00 C ATOM 1006 C PHE B 109 0.108 11.876 22.598 1.00 0.00 C ATOM 1007 O PHE B 109 0.126 11.383 23.724 1.00 0.00 O ATOM 1008 CB PHE B 109 -1.683 10.577 21.505 1.00 0.00 C ATOM 1009 CG PHE B 109 -3.071 10.431 20.916 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -3.793 11.523 20.408 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.648 9.154 20.886 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -5.092 11.344 19.916 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.937 8.972 20.378 1.00 0.00 C ATOM 1014 CZ PHE B 109 -5.669 10.069 19.912 1.00 0.00 C ATOM 0 H PHE B 109 -0.798 12.241 19.812 1.00 0.00 H new ATOM 0 HA PHE B 109 -1.951 12.498 22.475 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.970 10.148 20.801 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -1.636 9.976 22.413 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -3.345 12.505 20.397 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -3.093 8.305 21.258 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -5.648 12.190 19.540 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -5.369 7.983 20.345 1.00 0.00 H new ATOM 0 HZ PHE B 109 -6.677 9.932 19.550 1.00 0.00 H new ATOM 1024 N ASN B 110 1.213 12.325 21.988 1.00 0.00 N ATOM 1025 CA ASN B 110 2.556 12.144 22.524 1.00 0.00 C ATOM 1026 C ASN B 110 2.872 10.658 22.746 1.00 0.00 C ATOM 1027 O ASN B 110 3.798 10.320 23.485 1.00 0.00 O ATOM 1028 CB ASN B 110 2.740 12.984 23.793 1.00 0.00 C ATOM 1029 CG ASN B 110 2.496 14.466 23.545 1.00 0.00 C ATOM 1030 OD1 ASN B 110 1.242 14.850 23.313 1.00 0.00 O flip ATOM 1031 ND2 ASN B 110 3.428 15.266 23.563 1.00 0.00 N flip ATOM 0 H ASN B 110 1.193 12.828 21.101 1.00 0.00 H new ATOM 0 HA ASN B 110 3.278 12.503 21.791 1.00 0.00 H new ATOM 0 HB2 ASN B 110 2.055 12.629 24.563 1.00 0.00 H new ATOM 0 HB3 ASN B 110 3.751 12.843 24.176 1.00 0.00 H new ATOM 0 HD21 ASN B 110 4.377 14.939 23.744 1.00 0.00 H new ATOM 0 HD22 ASN B 110 3.253 16.257 23.397 1.00 0.00 H new ATOM 1038 N LEU B 111 2.101 9.773 22.105 1.00 0.00 N ATOM 1039 CA LEU B 111 2.212 8.326 22.231 1.00 0.00 C ATOM 1040 C LEU B 111 2.260 7.701 20.841 1.00 0.00 C ATOM 1041 O LEU B 111 1.251 7.686 20.140 1.00 0.00 O ATOM 1042 CB LEU B 111 1.000 7.781 22.994 1.00 0.00 C ATOM 1043 CG LEU B 111 0.941 8.236 24.453 1.00 0.00 C ATOM 1044 CD1 LEU B 111 -0.437 7.885 25.013 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.017 7.541 25.284 1.00 0.00 C ATOM 0 H LEU B 111 1.360 10.059 21.465 1.00 0.00 H new ATOM 0 HA LEU B 111 3.123 8.078 22.776 1.00 0.00 H new ATOM 0 HB2 LEU B 111 0.089 8.097 22.486 1.00 0.00 H new ATOM 0 HB3 LEU B 111 1.021 6.692 22.962 1.00 0.00 H new ATOM 0 HG LEU B 111 1.114 9.311 24.500 1.00 0.00 H new ATOM 0 HD11 LEU B 111 -0.498 8.202 26.054 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -1.206 8.394 24.433 1.00 0.00 H new ATOM 0 HD13 LEU B 111 -0.591 6.808 24.952 1.00 0.00 H new ATOM 0 HD21 LEU B 111 1.955 7.881 26.318 1.00 0.00 H new ATOM 0 HD22 LEU B 111 1.865 6.462 25.247 1.00 0.00 H new ATOM 0 HD23 LEU B 111 3.001 7.783 24.881 1.00 0.00 H new ATOM 1057 N HIS B 112 3.423 7.186 20.436 1.00 0.00 N ATOM 1058 CA HIS B 112 3.563 6.557 19.132 1.00 0.00 C ATOM 1059 C HIS B 112 2.664 5.324 19.030 1.00 0.00 C ATOM 1060 O HIS B 112 2.271 4.747 20.047 1.00 0.00 O ATOM 1061 CB HIS B 112 5.027 6.192 18.903 1.00 0.00 C ATOM 1062 CG HIS B 112 5.323 5.769 17.488 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.144 4.511 16.956 1.00 0.00 N ATOM 1064 CD2 HIS B 112 5.821 6.576 16.503 1.00 0.00 C ATOM 1065 CE1 HIS B 112 5.536 4.566 15.672 1.00 0.00 C ATOM 1066 NE2 HIS B 112 5.954 5.803 15.347 1.00 0.00 N ATOM 0 H HIS B 112 4.276 7.195 20.995 1.00 0.00 H new ATOM 0 HA HIS B 112 3.249 7.256 18.357 1.00 0.00 H new ATOM 0 HB2 HIS B 112 5.651 7.049 19.157 1.00 0.00 H new ATOM 0 HB3 HIS B 112 5.303 5.385 19.581 1.00 0.00 H new ATOM 0 HD1 HIS B 112 4.782 3.692 17.445 1.00 0.00 H new ATOM 0 HD2 HIS B 112 6.067 7.623 16.601 1.00 0.00 H new ATOM 0 HE1 HIS B 112 5.518 3.728 14.991 1.00 0.00 H new ATOM 1074 N LEU B 113 2.336 4.920 17.799 1.00 0.00 N ATOM 1075 CA LEU B 113 1.507 3.754 17.536 1.00 0.00 C ATOM 1076 C LEU B 113 2.224 2.481 17.984 1.00 0.00 C ATOM 1077 O LEU B 113 3.431 2.355 17.677 1.00 0.00 O ATOM 1078 CB LEU B 113 1.167 3.717 16.041 1.00 0.00 C ATOM 1079 CG LEU B 113 0.212 2.575 15.687 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -1.140 2.765 16.371 1.00 0.00 C ATOM 1081 CD2 LEU B 113 -0.015 2.560 14.178 1.00 0.00 C ATOM 1082 OXT LEU B 113 1.555 1.644 18.632 1.00 0.00 O ATOM 0 H LEU B 113 2.644 5.401 16.954 1.00 0.00 H new ATOM 0 HA LEU B 113 0.579 3.817 18.105 1.00 0.00 H new ATOM 0 HB2 LEU B 113 0.717 4.666 15.750 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.086 3.610 15.465 1.00 0.00 H new ATOM 0 HG LEU B 113 0.658 1.639 16.024 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.802 1.941 16.104 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -1.001 2.784 17.452 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -1.583 3.706 16.046 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -0.695 1.748 13.920 1.00 0.00 H new ATOM 0 HD22 LEU B 113 -0.449 3.510 13.866 1.00 0.00 H new ATOM 0 HD23 LEU B 113 0.937 2.412 13.668 1.00 0.00 H new