USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 515 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 50 MET CE :methyl 176:sc= 0 (180deg=-0.037) USER MOD Single : B 53 ASN : amide:sc= 0.526 K(o=0.53,f=-0.21) USER MOD Single : B 60 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00245) USER MOD Single : B 61 TYR OH : rot 30:sc= 0 USER MOD Single : B 65 SER OG : rot 180:sc= 0.00309 USER MOD Single : B 67 SER OG : rot 6:sc= 0.361 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -0.293 X(o=-0.29,f=-0.19) USER MOD Single : B 73 LYS NZ :NH3+ -176:sc= 0.97 (180deg=0.958) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl -139:sc= -0.115 (180deg=-0.48) USER MOD Single : B 78 SER OG : rot -50:sc= 0.889 USER MOD Single : B 84 GLN : amide:sc= -0.0453 K(o=-0.045,f=-1.6) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= -0.685 K(o=-0.69,f=-4!) 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+ -111:sc= 2.38 (180deg=0.642) USER MOD Single : B 102 GLN : amide:sc= -1.75! C(o=-1.7!,f=-2.2!) USER MOD Single : B 103 SER OG : rot 73:sc= 0.0864 USER MOD Single : B 107 THR OG1 : rot 88:sc= 0.716 USER MOD Single : B 110 ASN : amide:sc= 0.452 K(o=0.45,f=-0.8) USER MOD Single : B 112 HIS : no HE2:sc= 0.185 K(o=0.19,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.961 2.879 12.626 1.00 0.00 N ATOM 72 CA PRO B 48 -4.721 3.998 13.523 1.00 0.00 C ATOM 73 C PRO B 48 -5.828 5.051 13.473 1.00 0.00 C ATOM 74 O PRO B 48 -5.896 5.901 14.360 1.00 0.00 O ATOM 75 CB PRO B 48 -3.379 4.577 13.071 1.00 0.00 C ATOM 76 CG PRO B 48 -3.323 4.249 11.580 1.00 0.00 C ATOM 77 CD PRO B 48 -4.103 2.941 11.457 1.00 0.00 C ATOM 0 HA PRO B 48 -4.708 3.670 14.563 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -3.328 5.652 13.246 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -2.547 4.126 13.611 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.774 5.040 10.981 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -2.295 4.134 11.235 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -4.691 2.921 10.539 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -3.428 2.086 11.422 1.00 0.00 H new ATOM 85 N VAL B 49 -6.695 5.015 12.458 1.00 0.00 N ATOM 86 CA VAL B 49 -7.807 5.955 12.366 1.00 0.00 C ATOM 87 C VAL B 49 -8.789 5.713 13.505 1.00 0.00 C ATOM 88 O VAL B 49 -9.230 6.659 14.155 1.00 0.00 O ATOM 89 CB VAL B 49 -8.531 5.795 11.025 1.00 0.00 C ATOM 90 CG1 VAL B 49 -9.726 6.747 10.951 1.00 0.00 C ATOM 91 CG2 VAL B 49 -7.579 6.105 9.869 1.00 0.00 C ATOM 0 H VAL B 49 -6.646 4.345 11.691 1.00 0.00 H new ATOM 0 HA VAL B 49 -7.411 6.968 12.438 1.00 0.00 H new ATOM 0 HB VAL B 49 -8.879 4.765 10.946 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -10.231 6.623 9.993 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -10.421 6.522 11.760 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -9.378 7.776 11.047 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -8.106 5.988 8.922 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -7.219 7.130 9.959 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -6.733 5.419 9.901 1.00 0.00 H new ATOM 101 N MET B 50 -9.134 4.445 13.751 1.00 0.00 N ATOM 102 CA MET B 50 -10.143 4.109 14.742 1.00 0.00 C ATOM 103 C MET B 50 -9.637 4.342 16.165 1.00 0.00 C ATOM 104 O MET B 50 -10.371 4.887 16.986 1.00 0.00 O ATOM 105 CB MET B 50 -10.601 2.665 14.530 1.00 0.00 C ATOM 106 CG MET B 50 -11.742 2.310 15.486 1.00 0.00 C ATOM 107 SD MET B 50 -13.139 3.470 15.511 1.00 0.00 S ATOM 108 CE MET B 50 -13.666 3.396 13.782 1.00 0.00 C ATOM 0 H MET B 50 -8.726 3.641 13.275 1.00 0.00 H new ATOM 0 HA MET B 50 -11.000 4.770 14.611 1.00 0.00 H new ATOM 0 HB2 MET B 50 -10.929 2.531 13.499 1.00 0.00 H new ATOM 0 HB3 MET B 50 -9.763 1.986 14.689 1.00 0.00 H new ATOM 0 HG2 MET B 50 -12.119 1.322 15.221 1.00 0.00 H new ATOM 0 HG3 MET B 50 -11.336 2.237 16.495 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.563 4.001 13.649 1.00 0.00 H new ATOM 0 HE2 MET B 50 -12.871 3.779 13.143 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.882 2.363 13.512 1.00 0.00 H new ATOM 118 N ILE B 51 -8.400 3.943 16.481 1.00 0.00 N ATOM 119 CA ILE B 51 -7.884 4.175 17.826 1.00 0.00 C ATOM 120 C ILE B 51 -7.802 5.671 18.120 1.00 0.00 C ATOM 121 O ILE B 51 -8.081 6.085 19.243 1.00 0.00 O ATOM 122 CB ILE B 51 -6.529 3.493 18.045 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.621 3.592 16.822 1.00 0.00 C ATOM 124 CG2 ILE B 51 -6.776 2.035 18.437 1.00 0.00 C ATOM 125 CD1 ILE B 51 -4.229 3.044 17.138 1.00 0.00 C ATOM 0 H ILE B 51 -7.758 3.473 15.843 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.584 3.724 18.529 1.00 0.00 H new ATOM 0 HB ILE B 51 -6.003 4.010 18.848 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -6.057 3.035 15.993 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.544 4.631 16.503 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -5.821 1.534 18.597 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -7.362 1.999 19.355 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -7.321 1.531 17.639 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -3.597 3.124 16.253 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.788 3.619 17.952 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -4.308 1.998 17.434 1.00 0.00 H new ATOM 137 N LEU B 52 -7.426 6.489 17.133 1.00 0.00 N ATOM 138 CA LEU B 52 -7.441 7.932 17.304 1.00 0.00 C ATOM 139 C LEU B 52 -8.875 8.361 17.613 1.00 0.00 C ATOM 140 O LEU B 52 -9.128 9.084 18.576 1.00 0.00 O ATOM 141 CB LEU B 52 -6.898 8.585 16.025 1.00 0.00 C ATOM 142 CG LEU B 52 -6.458 10.045 16.199 1.00 0.00 C ATOM 143 CD1 LEU B 52 -5.865 10.528 14.880 1.00 0.00 C ATOM 144 CD2 LEU B 52 -7.604 10.984 16.565 1.00 0.00 C ATOM 0 H LEU B 52 -7.111 6.173 16.216 1.00 0.00 H new ATOM 0 HA LEU B 52 -6.806 8.249 18.131 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -6.050 8.003 15.666 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -7.666 8.539 15.253 1.00 0.00 H new ATOM 0 HG LEU B 52 -5.739 10.066 17.018 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -5.546 11.565 14.983 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -5.007 9.908 14.618 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -6.618 10.456 14.095 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -7.222 11.999 16.673 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -8.358 10.961 15.778 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -8.051 10.663 17.506 1.00 0.00 H new ATOM 156 N ASN B 53 -9.814 7.902 16.783 1.00 0.00 N ATOM 157 CA ASN B 53 -11.237 8.184 16.898 1.00 0.00 C ATOM 158 C ASN B 53 -11.845 7.639 18.199 1.00 0.00 C ATOM 159 O ASN B 53 -12.987 7.968 18.515 1.00 0.00 O ATOM 160 CB ASN B 53 -11.915 7.578 15.666 1.00 0.00 C ATOM 161 CG ASN B 53 -13.425 7.759 15.664 1.00 0.00 C ATOM 162 OD1 ASN B 53 -13.934 8.863 15.825 1.00 0.00 O ATOM 163 ND2 ASN B 53 -14.148 6.657 15.481 1.00 0.00 N ATOM 0 H ASN B 53 -9.592 7.304 15.987 1.00 0.00 H new ATOM 0 HA ASN B 53 -11.396 9.262 16.940 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -11.499 8.036 14.768 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.683 6.514 15.618 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -15.167 6.711 15.471 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -13.684 5.758 15.351 1.00 0.00 H new ATOM 170 N GLU B 54 -11.112 6.816 18.959 1.00 0.00 N ATOM 171 CA GLU B 54 -11.598 6.293 20.231 1.00 0.00 C ATOM 172 C GLU B 54 -10.870 6.923 21.414 1.00 0.00 C ATOM 173 O GLU B 54 -11.313 6.783 22.554 1.00 0.00 O ATOM 174 CB GLU B 54 -11.395 4.779 20.300 1.00 0.00 C ATOM 175 CG GLU B 54 -12.434 4.020 19.482 1.00 0.00 C ATOM 176 CD GLU B 54 -12.304 2.518 19.736 1.00 0.00 C ATOM 177 OE1 GLU B 54 -12.865 2.054 20.753 1.00 0.00 O ATOM 178 OE2 GLU B 54 -11.645 1.841 18.916 1.00 0.00 O ATOM 0 H GLU B 54 -10.175 6.499 18.708 1.00 0.00 H new ATOM 0 HA GLU B 54 -12.658 6.539 20.289 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -10.398 4.531 19.937 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -11.446 4.454 21.339 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -13.436 4.357 19.749 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -12.299 4.231 18.421 1.00 0.00 H new ATOM 185 N LEU B 55 -9.758 7.616 21.158 1.00 0.00 N ATOM 186 CA LEU B 55 -8.952 8.196 22.217 1.00 0.00 C ATOM 187 C LEU B 55 -9.156 9.706 22.291 1.00 0.00 C ATOM 188 O LEU B 55 -9.206 10.268 23.384 1.00 0.00 O ATOM 189 CB LEU B 55 -7.493 7.832 21.935 1.00 0.00 C ATOM 190 CG LEU B 55 -6.660 7.634 23.201 1.00 0.00 C ATOM 191 CD1 LEU B 55 -5.503 6.693 22.865 1.00 0.00 C ATOM 192 CD2 LEU B 55 -6.102 8.958 23.720 1.00 0.00 C ATOM 0 H LEU B 55 -9.400 7.786 20.218 1.00 0.00 H new ATOM 0 HA LEU B 55 -9.249 7.800 23.188 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -7.463 6.918 21.343 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -7.041 8.618 21.331 1.00 0.00 H new ATOM 0 HG LEU B 55 -7.295 7.215 23.981 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -4.892 6.535 23.754 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -5.899 5.737 22.523 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -4.891 7.135 22.078 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -5.515 8.777 24.621 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -5.467 9.409 22.958 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -6.925 9.634 23.952 1.00 0.00 H new ATOM 204 N ARG B 56 -9.275 10.365 21.134 1.00 0.00 N ATOM 205 CA ARG B 56 -9.498 11.800 21.078 1.00 0.00 C ATOM 206 C ARG B 56 -10.142 12.199 19.747 1.00 0.00 C ATOM 207 O ARG B 56 -9.450 12.662 18.843 1.00 0.00 O ATOM 208 CB ARG B 56 -8.162 12.523 21.283 1.00 0.00 C ATOM 209 CG ARG B 56 -8.324 14.042 21.409 1.00 0.00 C ATOM 210 CD ARG B 56 -9.185 14.436 22.610 1.00 0.00 C ATOM 211 NE ARG B 56 -8.622 13.928 23.867 1.00 0.00 N ATOM 212 CZ ARG B 56 -9.106 14.213 25.079 1.00 0.00 C ATOM 213 NH1 ARG B 56 -10.166 15.004 25.220 1.00 0.00 N ATOM 214 NH2 ARG B 56 -8.527 13.701 26.162 1.00 0.00 N ATOM 0 H ARG B 56 -9.219 9.916 20.220 1.00 0.00 H new ATOM 0 HA ARG B 56 -10.186 12.091 21.872 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -7.679 12.138 22.181 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -7.501 12.301 20.445 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -7.341 14.504 21.502 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -8.775 14.434 20.497 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -9.267 15.522 22.660 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -10.194 14.046 22.479 1.00 0.00 H new ATOM 0 HE ARG B 56 -7.807 13.317 23.811 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -10.619 15.401 24.397 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -10.526 15.214 26.151 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -7.715 13.092 26.066 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -8.896 13.918 27.088 1.00 0.00 H new ATOM 228 N PRO B 57 -11.463 12.027 19.609 1.00 0.00 N ATOM 229 CA PRO B 57 -12.208 12.489 18.449 1.00 0.00 C ATOM 230 C PRO B 57 -12.315 14.015 18.492 1.00 0.00 C ATOM 231 O PRO B 57 -11.834 14.643 19.435 1.00 0.00 O ATOM 232 CB PRO B 57 -13.577 11.819 18.567 1.00 0.00 C ATOM 233 CG PRO B 57 -13.757 11.678 20.077 1.00 0.00 C ATOM 234 CD PRO B 57 -12.341 11.379 20.566 1.00 0.00 C ATOM 0 HA PRO B 57 -11.733 12.236 17.501 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -14.364 12.427 18.121 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -13.598 10.852 18.065 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -14.154 12.590 20.523 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -14.449 10.874 20.328 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -12.182 11.767 21.572 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -12.157 10.305 20.606 1.00 0.00 H new ATOM 242 N GLY B 58 -12.942 14.622 17.479 1.00 0.00 N ATOM 243 CA GLY B 58 -13.096 16.070 17.449 1.00 0.00 C ATOM 244 C GLY B 58 -12.088 16.738 16.520 1.00 0.00 C ATOM 245 O GLY B 58 -11.539 17.788 16.854 1.00 0.00 O ATOM 0 H GLY B 58 -13.345 14.134 16.679 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -14.106 16.319 17.125 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -12.977 16.467 18.457 1.00 0.00 H new ATOM 249 N LEU B 59 -11.845 16.131 15.358 1.00 0.00 N ATOM 250 CA LEU B 59 -10.875 16.590 14.383 1.00 0.00 C ATOM 251 C LEU B 59 -11.542 16.768 13.025 1.00 0.00 C ATOM 252 O LEU B 59 -12.751 16.583 12.886 1.00 0.00 O ATOM 253 CB LEU B 59 -9.724 15.585 14.296 1.00 0.00 C ATOM 254 CG LEU B 59 -10.169 14.126 14.401 1.00 0.00 C ATOM 255 CD1 LEU B 59 -11.184 13.759 13.324 1.00 0.00 C ATOM 256 CD2 LEU B 59 -8.922 13.273 14.211 1.00 0.00 C ATOM 0 H LEU B 59 -12.334 15.284 15.068 1.00 0.00 H new ATOM 0 HA LEU B 59 -10.475 17.555 14.694 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -9.200 15.728 13.351 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -9.010 15.795 15.092 1.00 0.00 H new ATOM 0 HG LEU B 59 -10.646 13.961 15.367 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -11.472 12.714 13.437 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -12.066 14.391 13.425 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -10.740 13.909 12.340 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -9.189 12.218 14.278 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -8.488 13.476 13.232 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -8.195 13.513 14.987 1.00 0.00 H new ATOM 268 N LYS B 60 -10.735 17.127 12.027 1.00 0.00 N ATOM 269 CA LYS B 60 -11.185 17.235 10.651 1.00 0.00 C ATOM 270 C LYS B 60 -10.112 16.640 9.748 1.00 0.00 C ATOM 271 O LYS B 60 -8.945 16.607 10.128 1.00 0.00 O ATOM 272 CB LYS B 60 -11.435 18.694 10.252 1.00 0.00 C ATOM 273 CG LYS B 60 -12.556 19.403 11.023 1.00 0.00 C ATOM 274 CD LYS B 60 -12.137 19.956 12.392 1.00 0.00 C ATOM 275 CE LYS B 60 -10.912 20.869 12.305 1.00 0.00 C ATOM 276 NZ LYS B 60 -11.179 22.064 11.479 1.00 0.00 N ATOM 0 H LYS B 60 -9.748 17.351 12.157 1.00 0.00 H new ATOM 0 HA LYS B 60 -12.127 16.696 10.546 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -10.511 19.255 10.391 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -11.671 18.727 9.188 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -12.935 20.224 10.414 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -13.380 18.704 11.165 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -12.969 20.510 12.827 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -11.921 19.126 13.065 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -10.617 21.178 13.308 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -10.074 20.314 11.883 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -10.332 22.667 11.457 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -11.420 21.770 10.511 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -11.973 22.597 11.887 1.00 0.00 H new ATOM 290 N TYR B 61 -10.496 16.176 8.560 1.00 0.00 N ATOM 291 CA TYR B 61 -9.564 15.611 7.594 1.00 0.00 C ATOM 292 C TYR B 61 -9.763 16.281 6.244 1.00 0.00 C ATOM 293 O TYR B 61 -10.848 16.776 5.940 1.00 0.00 O ATOM 294 CB TYR B 61 -9.798 14.103 7.455 1.00 0.00 C ATOM 295 CG TYR B 61 -9.184 13.256 8.546 1.00 0.00 C ATOM 296 CD1 TYR B 61 -9.782 13.182 9.813 1.00 0.00 C ATOM 297 CD2 TYR B 61 -8.007 12.539 8.283 1.00 0.00 C ATOM 298 CE1 TYR B 61 -9.207 12.385 10.814 1.00 0.00 C ATOM 299 CE2 TYR B 61 -7.443 11.716 9.268 1.00 0.00 C ATOM 300 CZ TYR B 61 -8.043 11.638 10.541 1.00 0.00 C ATOM 301 OH TYR B 61 -7.503 10.844 11.507 1.00 0.00 O ATOM 0 H TYR B 61 -11.465 16.183 8.242 1.00 0.00 H new ATOM 0 HA TYR B 61 -8.545 15.782 7.942 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -10.872 13.918 7.434 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -9.399 13.776 6.495 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -10.685 13.738 10.018 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -7.533 12.622 7.316 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -9.657 12.344 11.795 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -6.553 11.144 9.052 1.00 0.00 H new ATOM 0 HH TYR B 61 -8.213 10.522 12.100 1.00 0.00 H new ATOM 311 N ASP B 62 -8.703 16.290 5.435 1.00 0.00 N ATOM 312 CA ASP B 62 -8.759 16.827 4.086 1.00 0.00 C ATOM 313 C ASP B 62 -7.964 15.942 3.133 1.00 0.00 C ATOM 314 O ASP B 62 -6.747 15.839 3.246 1.00 0.00 O ATOM 315 CB ASP B 62 -8.245 18.268 4.061 1.00 0.00 C ATOM 316 CG ASP B 62 -9.206 19.222 4.767 1.00 0.00 C ATOM 317 OD1 ASP B 62 -10.210 19.604 4.125 1.00 0.00 O ATOM 318 OD2 ASP B 62 -8.932 19.562 5.940 1.00 0.00 O ATOM 0 H ASP B 62 -7.788 15.926 5.700 1.00 0.00 H new ATOM 0 HA ASP B 62 -9.797 16.837 3.754 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -7.268 18.314 4.541 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -8.108 18.588 3.028 1.00 0.00 H new ATOM 323 N PHE B 63 -8.655 15.302 2.188 1.00 0.00 N ATOM 324 CA PHE B 63 -8.021 14.503 1.151 1.00 0.00 C ATOM 325 C PHE B 63 -7.255 15.405 0.186 1.00 0.00 C ATOM 326 O PHE B 63 -7.658 16.543 -0.051 1.00 0.00 O ATOM 327 CB PHE B 63 -9.118 13.746 0.406 1.00 0.00 C ATOM 328 CG PHE B 63 -8.692 13.136 -0.911 1.00 0.00 C ATOM 329 CD1 PHE B 63 -8.090 11.870 -0.944 1.00 0.00 C ATOM 330 CD2 PHE B 63 -8.903 13.837 -2.107 1.00 0.00 C ATOM 331 CE1 PHE B 63 -7.702 11.311 -2.168 1.00 0.00 C ATOM 332 CE2 PHE B 63 -8.515 13.277 -3.333 1.00 0.00 C ATOM 333 CZ PHE B 63 -7.914 12.011 -3.363 1.00 0.00 C ATOM 0 H PHE B 63 -9.673 15.327 2.125 1.00 0.00 H new ATOM 0 HA PHE B 63 -7.312 13.803 1.593 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -9.494 12.953 1.052 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -9.948 14.428 0.222 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -7.926 11.326 -0.026 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -9.366 14.812 -2.084 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -7.237 10.336 -2.191 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -8.679 13.820 -4.252 1.00 0.00 H new ATOM 0 HZ PHE B 63 -7.615 11.576 -4.305 1.00 0.00 H new ATOM 343 N LEU B 64 -6.154 14.888 -0.366 1.00 0.00 N ATOM 344 CA LEU B 64 -5.331 15.589 -1.337 1.00 0.00 C ATOM 345 C LEU B 64 -5.085 14.698 -2.560 1.00 0.00 C ATOM 346 O LEU B 64 -5.247 13.476 -2.507 1.00 0.00 O ATOM 347 CB LEU B 64 -4.002 16.027 -0.708 1.00 0.00 C ATOM 348 CG LEU B 64 -4.025 17.328 0.110 1.00 0.00 C ATOM 349 CD1 LEU B 64 -4.868 18.430 -0.528 1.00 0.00 C ATOM 350 CD2 LEU B 64 -4.542 17.085 1.520 1.00 0.00 C ATOM 0 H LEU B 64 -5.809 13.954 -0.142 1.00 0.00 H new ATOM 0 HA LEU B 64 -5.861 16.485 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -3.650 15.224 -0.061 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -3.268 16.139 -1.506 1.00 0.00 H new ATOM 0 HG LEU B 64 -2.989 17.664 0.137 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -4.840 19.320 0.101 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -4.468 18.670 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -5.898 18.088 -0.628 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -4.546 18.024 2.073 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -5.556 16.688 1.472 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -3.895 16.369 2.026 1.00 0.00 H new ATOM 362 N SER B 65 -4.691 15.356 -3.656 1.00 0.00 N ATOM 363 CA SER B 65 -4.618 14.842 -5.019 1.00 0.00 C ATOM 364 C SER B 65 -3.896 13.506 -5.200 1.00 0.00 C ATOM 365 O SER B 65 -3.288 12.959 -4.283 1.00 0.00 O ATOM 366 CB SER B 65 -3.968 15.906 -5.905 1.00 0.00 C ATOM 367 OG SER B 65 -4.666 17.128 -5.786 1.00 0.00 O ATOM 0 H SER B 65 -4.395 16.331 -3.605 1.00 0.00 H new ATOM 0 HA SER B 65 -5.648 14.630 -5.307 1.00 0.00 H new ATOM 0 HB2 SER B 65 -2.926 16.044 -5.617 1.00 0.00 H new ATOM 0 HB3 SER B 65 -3.970 15.576 -6.944 1.00 0.00 H new ATOM 0 HG SER B 65 -4.242 17.804 -6.355 1.00 0.00 H new ATOM 373 N GLU B 66 -3.981 12.986 -6.429 1.00 0.00 N ATOM 374 CA GLU B 66 -3.468 11.681 -6.818 1.00 0.00 C ATOM 375 C GLU B 66 -2.624 11.786 -8.088 1.00 0.00 C ATOM 376 O GLU B 66 -2.751 12.747 -8.844 1.00 0.00 O ATOM 377 CB GLU B 66 -4.659 10.738 -7.024 1.00 0.00 C ATOM 378 CG GLU B 66 -5.631 11.281 -8.074 1.00 0.00 C ATOM 379 CD GLU B 66 -6.909 10.455 -8.175 1.00 0.00 C ATOM 380 OE1 GLU B 66 -7.802 10.673 -7.326 1.00 0.00 O ATOM 381 OE2 GLU B 66 -6.988 9.615 -9.098 1.00 0.00 O ATOM 0 H GLU B 66 -4.425 13.483 -7.201 1.00 0.00 H new ATOM 0 HA GLU B 66 -2.820 11.288 -6.035 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -4.298 9.757 -7.334 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -5.183 10.601 -6.078 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -5.888 12.311 -7.827 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -5.137 11.299 -9.046 1.00 0.00 H new ATOM 388 N SER B 67 -1.759 10.791 -8.318 1.00 0.00 N ATOM 389 CA SER B 67 -0.890 10.732 -9.488 1.00 0.00 C ATOM 390 C SER B 67 -0.503 9.286 -9.793 1.00 0.00 C ATOM 391 O SER B 67 -0.768 8.388 -8.996 1.00 0.00 O ATOM 392 CB SER B 67 0.386 11.539 -9.225 1.00 0.00 C ATOM 393 OG SER B 67 0.098 12.919 -9.138 1.00 0.00 O ATOM 0 H SER B 67 -1.645 9.998 -7.687 1.00 0.00 H new ATOM 0 HA SER B 67 -1.429 11.149 -10.339 1.00 0.00 H new ATOM 0 HB2 SER B 67 0.851 11.201 -8.299 1.00 0.00 H new ATOM 0 HB3 SER B 67 1.105 11.363 -10.025 1.00 0.00 H new ATOM 0 HG SER B 67 -0.872 13.054 -9.177 1.00 0.00 H new ATOM 399 N GLY B 68 0.126 9.067 -10.952 1.00 0.00 N ATOM 400 CA GLY B 68 0.619 7.763 -11.375 1.00 0.00 C ATOM 401 C GLY B 68 -0.374 7.022 -12.264 1.00 0.00 C ATOM 402 O GLY B 68 -1.516 7.448 -12.433 1.00 0.00 O ATOM 0 H GLY B 68 0.307 9.807 -11.630 1.00 0.00 H new ATOM 0 HA2 GLY B 68 1.558 7.891 -11.913 1.00 0.00 H new ATOM 0 HA3 GLY B 68 0.836 7.157 -10.495 1.00 0.00 H new ATOM 406 N GLU B 69 0.078 5.900 -12.836 1.00 0.00 N ATOM 407 CA GLU B 69 -0.747 5.041 -13.672 1.00 0.00 C ATOM 408 C GLU B 69 -1.485 4.017 -12.806 1.00 0.00 C ATOM 409 O GLU B 69 -1.266 3.952 -11.599 1.00 0.00 O ATOM 410 CB GLU B 69 0.133 4.352 -14.717 1.00 0.00 C ATOM 411 CG GLU B 69 0.736 5.395 -15.662 1.00 0.00 C ATOM 412 CD GLU B 69 1.572 4.735 -16.756 1.00 0.00 C ATOM 413 OE1 GLU B 69 0.961 4.170 -17.688 1.00 0.00 O ATOM 414 OE2 GLU B 69 2.816 4.802 -16.652 1.00 0.00 O ATOM 0 H GLU B 69 1.036 5.566 -12.727 1.00 0.00 H new ATOM 0 HA GLU B 69 -1.495 5.641 -14.190 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.928 3.793 -14.224 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.457 3.633 -15.285 1.00 0.00 H new ATOM 0 HG2 GLU B 69 -0.062 5.982 -16.116 1.00 0.00 H new ATOM 0 HG3 GLU B 69 1.358 6.087 -15.094 1.00 0.00 H new ATOM 421 N SER B 70 -2.363 3.212 -13.412 1.00 0.00 N ATOM 422 CA SER B 70 -3.195 2.247 -12.697 1.00 0.00 C ATOM 423 C SER B 70 -2.396 1.159 -11.975 1.00 0.00 C ATOM 424 O SER B 70 -2.987 0.327 -11.292 1.00 0.00 O ATOM 425 CB SER B 70 -4.162 1.589 -13.680 1.00 0.00 C ATOM 426 OG SER B 70 -4.936 2.575 -14.329 1.00 0.00 O ATOM 0 H SER B 70 -2.515 3.214 -14.421 1.00 0.00 H new ATOM 0 HA SER B 70 -3.728 2.806 -11.928 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.606 1.008 -14.416 1.00 0.00 H new ATOM 0 HB3 SER B 70 -4.813 0.893 -13.151 1.00 0.00 H new ATOM 0 HG SER B 70 -5.552 2.145 -14.959 1.00 0.00 H new ATOM 432 N HIS B 71 -1.068 1.155 -12.116 1.00 0.00 N ATOM 433 CA HIS B 71 -0.192 0.161 -11.509 1.00 0.00 C ATOM 434 C HIS B 71 0.873 0.824 -10.631 1.00 0.00 C ATOM 435 O HIS B 71 1.743 0.144 -10.090 1.00 0.00 O ATOM 436 CB HIS B 71 0.438 -0.684 -12.618 1.00 0.00 C ATOM 437 CG HIS B 71 1.096 0.158 -13.680 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.469 0.693 -14.782 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.411 0.531 -13.722 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.390 1.395 -15.464 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.590 1.318 -14.863 1.00 0.00 N ATOM 0 H HIS B 71 -0.568 1.855 -12.664 1.00 0.00 H new ATOM 0 HA HIS B 71 -0.775 -0.487 -10.855 1.00 0.00 H new ATOM 0 HB2 HIS B 71 1.177 -1.357 -12.183 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.330 -1.307 -13.077 1.00 0.00 H new ATOM 0 HD2 HIS B 71 3.173 0.266 -13.004 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.193 1.946 -16.372 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.459 1.749 -15.178 1.00 0.00 H new ATOM 449 N ALA B 72 0.804 2.152 -10.489 1.00 0.00 N ATOM 450 CA ALA B 72 1.727 2.936 -9.682 1.00 0.00 C ATOM 451 C ALA B 72 0.986 4.079 -8.980 1.00 0.00 C ATOM 452 O ALA B 72 1.612 4.982 -8.427 1.00 0.00 O ATOM 453 CB ALA B 72 2.833 3.476 -10.589 1.00 0.00 C ATOM 0 H ALA B 72 0.088 2.718 -10.944 1.00 0.00 H new ATOM 0 HA ALA B 72 2.169 2.308 -8.909 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.533 4.066 -9.997 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.362 2.643 -11.053 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.394 4.104 -11.364 1.00 0.00 H new ATOM 459 N LYS B 73 -0.351 4.032 -9.006 1.00 0.00 N ATOM 460 CA LYS B 73 -1.226 5.079 -8.502 1.00 0.00 C ATOM 461 C LYS B 73 -0.951 5.385 -7.033 1.00 0.00 C ATOM 462 O LYS B 73 -0.573 4.500 -6.265 1.00 0.00 O ATOM 463 CB LYS B 73 -2.676 4.627 -8.697 1.00 0.00 C ATOM 464 CG LYS B 73 -3.672 5.788 -8.640 1.00 0.00 C ATOM 465 CD LYS B 73 -3.550 6.681 -9.878 1.00 0.00 C ATOM 466 CE LYS B 73 -4.576 7.813 -9.827 1.00 0.00 C ATOM 467 NZ LYS B 73 -5.950 7.301 -9.963 1.00 0.00 N ATOM 0 H LYS B 73 -0.862 3.238 -9.391 1.00 0.00 H new ATOM 0 HA LYS B 73 -1.039 6.000 -9.055 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.768 4.122 -9.659 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.931 3.898 -7.928 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.687 5.397 -8.568 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -3.494 6.380 -7.742 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -2.544 7.097 -9.936 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.701 6.086 -10.779 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.479 8.352 -8.884 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -4.372 8.527 -10.625 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -6.616 8.099 -9.993 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -6.030 6.750 -10.842 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -6.175 6.692 -9.151 1.00 0.00 H new ATOM 481 N SER B 74 -1.146 6.648 -6.647 1.00 0.00 N ATOM 482 CA SER B 74 -1.022 7.084 -5.266 1.00 0.00 C ATOM 483 C SER B 74 -2.026 8.193 -4.976 1.00 0.00 C ATOM 484 O SER B 74 -2.543 8.828 -5.892 1.00 0.00 O ATOM 485 CB SER B 74 0.402 7.573 -4.997 1.00 0.00 C ATOM 486 OG SER B 74 0.710 8.664 -5.842 1.00 0.00 O ATOM 0 H SER B 74 -1.396 7.397 -7.293 1.00 0.00 H new ATOM 0 HA SER B 74 -1.233 6.241 -4.608 1.00 0.00 H new ATOM 0 HB2 SER B 74 0.501 7.872 -3.954 1.00 0.00 H new ATOM 0 HB3 SER B 74 1.111 6.762 -5.165 1.00 0.00 H new ATOM 0 HG SER B 74 1.623 8.971 -5.661 1.00 0.00 H new ATOM 492 N PHE B 75 -2.295 8.417 -3.688 1.00 0.00 N ATOM 493 CA PHE B 75 -3.233 9.413 -3.198 1.00 0.00 C ATOM 494 C PHE B 75 -2.703 9.960 -1.879 1.00 0.00 C ATOM 495 O PHE B 75 -1.730 9.424 -1.348 1.00 0.00 O ATOM 496 CB PHE B 75 -4.598 8.757 -2.971 1.00 0.00 C ATOM 497 CG PHE B 75 -5.120 7.990 -4.165 1.00 0.00 C ATOM 498 CD1 PHE B 75 -4.644 6.697 -4.425 1.00 0.00 C ATOM 499 CD2 PHE B 75 -6.075 8.566 -5.014 1.00 0.00 C ATOM 500 CE1 PHE B 75 -5.103 5.988 -5.542 1.00 0.00 C ATOM 501 CE2 PHE B 75 -6.537 7.857 -6.129 1.00 0.00 C ATOM 502 CZ PHE B 75 -6.049 6.571 -6.395 1.00 0.00 C ATOM 0 H PHE B 75 -1.848 7.890 -2.938 1.00 0.00 H new ATOM 0 HA PHE B 75 -3.342 10.220 -3.922 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -4.527 8.079 -2.120 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -5.320 9.529 -2.704 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.921 6.246 -3.761 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -6.454 9.556 -4.808 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.729 4.995 -5.745 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -7.271 8.302 -6.785 1.00 0.00 H new ATOM 0 HZ PHE B 75 -6.403 6.028 -7.259 1.00 0.00 H new ATOM 512 N VAL B 76 -3.315 11.013 -1.328 1.00 0.00 N ATOM 513 CA VAL B 76 -2.873 11.472 -0.019 1.00 0.00 C ATOM 514 C VAL B 76 -4.031 12.050 0.786 1.00 0.00 C ATOM 515 O VAL B 76 -5.064 12.428 0.240 1.00 0.00 O ATOM 516 CB VAL B 76 -1.668 12.423 -0.176 1.00 0.00 C ATOM 517 CG1 VAL B 76 -1.775 13.303 -1.417 1.00 0.00 C ATOM 518 CG2 VAL B 76 -1.424 13.317 1.040 1.00 0.00 C ATOM 0 H VAL B 76 -4.082 11.539 -1.748 1.00 0.00 H new ATOM 0 HA VAL B 76 -2.521 10.625 0.570 1.00 0.00 H new ATOM 0 HB VAL B 76 -0.816 11.751 -0.279 1.00 0.00 H new ATOM 0 HG11 VAL B 76 -0.902 13.952 -1.479 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -1.823 12.674 -2.306 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -2.677 13.912 -1.354 1.00 0.00 H new ATOM 0 HG21 VAL B 76 -0.561 13.957 0.854 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -2.303 13.936 1.219 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -1.234 12.696 1.916 1.00 0.00 H new ATOM 528 N MET B 77 -3.839 12.113 2.105 1.00 0.00 N ATOM 529 CA MET B 77 -4.767 12.709 3.048 1.00 0.00 C ATOM 530 C MET B 77 -3.994 13.688 3.917 1.00 0.00 C ATOM 531 O MET B 77 -2.774 13.598 4.048 1.00 0.00 O ATOM 532 CB MET B 77 -5.343 11.630 3.974 1.00 0.00 C ATOM 533 CG MET B 77 -6.333 10.685 3.299 1.00 0.00 C ATOM 534 SD MET B 77 -7.843 11.462 2.672 1.00 0.00 S ATOM 535 CE MET B 77 -8.514 12.152 4.207 1.00 0.00 C ATOM 0 H MET B 77 -3.004 11.736 2.553 1.00 0.00 H new ATOM 0 HA MET B 77 -5.572 13.199 2.500 1.00 0.00 H new ATOM 0 HB2 MET B 77 -4.521 11.043 4.384 1.00 0.00 H new ATOM 0 HB3 MET B 77 -5.838 12.116 4.815 1.00 0.00 H new ATOM 0 HG2 MET B 77 -5.828 10.189 2.470 1.00 0.00 H new ATOM 0 HG3 MET B 77 -6.613 9.909 4.012 1.00 0.00 H new ATOM 0 HE1 MET B 77 -9.593 12.003 4.232 1.00 0.00 H new ATOM 0 HE2 MET B 77 -8.059 11.650 5.061 1.00 0.00 H new ATOM 0 HE3 MET B 77 -8.294 13.219 4.253 1.00 0.00 H new ATOM 545 N SER B 78 -4.723 14.624 4.514 1.00 0.00 N ATOM 546 CA SER B 78 -4.213 15.485 5.560 1.00 0.00 C ATOM 547 C SER B 78 -5.250 15.562 6.674 1.00 0.00 C ATOM 548 O SER B 78 -6.374 15.085 6.508 1.00 0.00 O ATOM 549 CB SER B 78 -3.863 16.863 5.005 1.00 0.00 C ATOM 550 OG SER B 78 -5.023 17.521 4.558 1.00 0.00 O ATOM 0 H SER B 78 -5.699 14.804 4.277 1.00 0.00 H new ATOM 0 HA SER B 78 -3.290 15.073 5.968 1.00 0.00 H new ATOM 0 HB2 SER B 78 -3.373 17.459 5.775 1.00 0.00 H new ATOM 0 HB3 SER B 78 -3.155 16.762 4.182 1.00 0.00 H new ATOM 0 HG SER B 78 -5.535 16.922 3.976 1.00 0.00 H new ATOM 556 N VAL B 79 -4.887 16.158 7.809 1.00 0.00 N ATOM 557 CA VAL B 79 -5.790 16.245 8.945 1.00 0.00 C ATOM 558 C VAL B 79 -5.537 17.538 9.709 1.00 0.00 C ATOM 559 O VAL B 79 -4.523 18.202 9.502 1.00 0.00 O ATOM 560 CB VAL B 79 -5.571 15.066 9.904 1.00 0.00 C ATOM 561 CG1 VAL B 79 -6.830 14.725 10.696 1.00 0.00 C ATOM 562 CG2 VAL B 79 -4.998 13.812 9.249 1.00 0.00 C ATOM 0 H VAL B 79 -3.974 16.586 7.962 1.00 0.00 H new ATOM 0 HA VAL B 79 -6.812 16.222 8.566 1.00 0.00 H new ATOM 0 HB VAL B 79 -4.807 15.424 10.594 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -6.626 13.885 11.360 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -7.134 15.589 11.287 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -7.631 14.456 10.008 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -4.877 13.032 10.001 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -5.678 13.464 8.472 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -4.029 14.043 8.806 1.00 0.00 H new ATOM 572 N VAL B 80 -6.470 17.885 10.595 1.00 0.00 N ATOM 573 CA VAL B 80 -6.321 18.972 11.545 1.00 0.00 C ATOM 574 C VAL B 80 -6.828 18.473 12.888 1.00 0.00 C ATOM 575 O VAL B 80 -8.031 18.282 13.072 1.00 0.00 O ATOM 576 CB VAL B 80 -7.074 20.224 11.093 1.00 0.00 C ATOM 577 CG1 VAL B 80 -6.948 21.312 12.160 1.00 0.00 C ATOM 578 CG2 VAL B 80 -6.492 20.761 9.787 1.00 0.00 C ATOM 0 H VAL B 80 -7.367 17.405 10.669 1.00 0.00 H new ATOM 0 HA VAL B 80 -5.273 19.264 11.620 1.00 0.00 H new ATOM 0 HB VAL B 80 -8.120 19.957 10.942 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -7.485 22.203 11.836 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -7.373 20.953 13.098 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -5.896 21.556 12.308 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -7.042 21.652 9.483 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -5.442 21.015 9.934 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -6.576 20.000 9.011 1.00 0.00 H new ATOM 588 N VAL B 81 -5.901 18.262 13.824 1.00 0.00 N ATOM 589 CA VAL B 81 -6.214 17.690 15.127 1.00 0.00 C ATOM 590 C VAL B 81 -5.657 18.578 16.231 1.00 0.00 C ATOM 591 O VAL B 81 -4.468 18.890 16.232 1.00 0.00 O ATOM 592 CB VAL B 81 -5.629 16.277 15.230 1.00 0.00 C ATOM 593 CG1 VAL B 81 -6.122 15.602 16.510 1.00 0.00 C ATOM 594 CG2 VAL B 81 -6.053 15.427 14.031 1.00 0.00 C ATOM 0 H VAL B 81 -4.914 18.484 13.696 1.00 0.00 H new ATOM 0 HA VAL B 81 -7.296 17.629 15.242 1.00 0.00 H new ATOM 0 HB VAL B 81 -4.542 16.360 15.245 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -5.702 14.598 16.577 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -5.806 16.186 17.374 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -7.210 15.540 16.493 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -5.627 14.428 14.124 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -7.140 15.356 14.001 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -5.694 15.890 13.112 1.00 0.00 H new ATOM 604 N ASP B 82 -6.518 18.984 17.170 1.00 0.00 N ATOM 605 CA ASP B 82 -6.163 19.853 18.289 1.00 0.00 C ATOM 606 C ASP B 82 -5.574 21.197 17.838 1.00 0.00 C ATOM 607 O ASP B 82 -5.078 21.967 18.658 1.00 0.00 O ATOM 608 CB ASP B 82 -5.234 19.090 19.241 1.00 0.00 C ATOM 609 CG ASP B 82 -5.019 19.838 20.556 1.00 0.00 C ATOM 610 OD1 ASP B 82 -6.036 20.164 21.210 1.00 0.00 O ATOM 611 OD2 ASP B 82 -3.841 20.077 20.897 1.00 0.00 O ATOM 0 H ASP B 82 -7.501 18.710 17.170 1.00 0.00 H new ATOM 0 HA ASP B 82 -7.074 20.118 18.825 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -5.656 18.107 19.448 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -4.272 18.928 18.755 1.00 0.00 H new ATOM 616 N GLY B 83 -5.626 21.485 16.534 1.00 0.00 N ATOM 617 CA GLY B 83 -5.109 22.714 15.947 1.00 0.00 C ATOM 618 C GLY B 83 -3.852 22.463 15.123 1.00 0.00 C ATOM 619 O GLY B 83 -3.428 23.335 14.366 1.00 0.00 O ATOM 0 H GLY B 83 -6.038 20.854 15.847 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -5.874 23.165 15.315 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -4.888 23.430 16.739 1.00 0.00 H new ATOM 623 N GLN B 84 -3.254 21.277 15.262 1.00 0.00 N ATOM 624 CA GLN B 84 -2.090 20.889 14.488 1.00 0.00 C ATOM 625 C GLN B 84 -2.532 20.433 13.100 1.00 0.00 C ATOM 626 O GLN B 84 -3.728 20.327 12.836 1.00 0.00 O ATOM 627 CB GLN B 84 -1.359 19.758 15.216 1.00 0.00 C ATOM 628 CG GLN B 84 -0.829 20.247 16.563 1.00 0.00 C ATOM 629 CD GLN B 84 -0.030 19.174 17.288 1.00 0.00 C ATOM 630 OE1 GLN B 84 0.886 18.582 16.724 1.00 0.00 O ATOM 631 NE2 GLN B 84 -0.368 18.912 18.548 1.00 0.00 N ATOM 0 H GLN B 84 -3.570 20.563 15.918 1.00 0.00 H new ATOM 0 HA GLN B 84 -1.414 21.737 14.378 1.00 0.00 H new ATOM 0 HB2 GLN B 84 -2.036 18.917 15.368 1.00 0.00 H new ATOM 0 HB3 GLN B 84 -0.534 19.396 14.603 1.00 0.00 H new ATOM 0 HG2 GLN B 84 -0.200 21.124 16.408 1.00 0.00 H new ATOM 0 HG3 GLN B 84 -1.665 20.561 17.189 1.00 0.00 H new ATOM 0 HE21 GLN B 84 -1.134 19.422 18.987 1.00 0.00 H new ATOM 0 HE22 GLN B 84 0.139 18.201 19.075 1.00 0.00 H new ATOM 640 N PHE B 85 -1.574 20.165 12.210 1.00 0.00 N ATOM 641 CA PHE B 85 -1.861 19.695 10.864 1.00 0.00 C ATOM 642 C PHE B 85 -0.951 18.518 10.528 1.00 0.00 C ATOM 643 O PHE B 85 0.196 18.471 10.966 1.00 0.00 O ATOM 644 CB PHE B 85 -1.663 20.846 9.874 1.00 0.00 C ATOM 645 CG PHE B 85 -1.765 20.429 8.421 1.00 0.00 C ATOM 646 CD1 PHE B 85 -3.008 20.427 7.774 1.00 0.00 C ATOM 647 CD2 PHE B 85 -0.613 20.044 7.719 1.00 0.00 C ATOM 648 CE1 PHE B 85 -3.102 20.042 6.430 1.00 0.00 C ATOM 649 CE2 PHE B 85 -0.706 19.661 6.374 1.00 0.00 C ATOM 650 CZ PHE B 85 -1.950 19.662 5.729 1.00 0.00 C ATOM 0 H PHE B 85 -0.579 20.270 12.408 1.00 0.00 H new ATOM 0 HA PHE B 85 -2.895 19.355 10.798 1.00 0.00 H new ATOM 0 HB2 PHE B 85 -2.407 21.617 10.074 1.00 0.00 H new ATOM 0 HB3 PHE B 85 -0.685 21.296 10.045 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -3.896 20.723 8.313 1.00 0.00 H new ATOM 0 HD2 PHE B 85 0.346 20.043 8.215 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -4.062 20.038 5.935 1.00 0.00 H new ATOM 0 HE2 PHE B 85 0.182 19.365 5.834 1.00 0.00 H new ATOM 0 HZ PHE B 85 -2.021 19.370 4.692 1.00 0.00 H new ATOM 660 N PHE B 86 -1.470 17.566 9.746 1.00 0.00 N ATOM 661 CA PHE B 86 -0.734 16.363 9.381 1.00 0.00 C ATOM 662 C PHE B 86 -0.998 15.959 7.935 1.00 0.00 C ATOM 663 O PHE B 86 -1.913 16.477 7.301 1.00 0.00 O ATOM 664 CB PHE B 86 -1.140 15.245 10.339 1.00 0.00 C ATOM 665 CG PHE B 86 -0.815 15.583 11.774 1.00 0.00 C ATOM 666 CD1 PHE B 86 0.445 15.260 12.287 1.00 0.00 C ATOM 667 CD2 PHE B 86 -1.763 16.224 12.587 1.00 0.00 C ATOM 668 CE1 PHE B 86 0.764 15.585 13.609 1.00 0.00 C ATOM 669 CE2 PHE B 86 -1.438 16.559 13.910 1.00 0.00 C ATOM 670 CZ PHE B 86 -0.175 16.232 14.424 1.00 0.00 C ATOM 0 H PHE B 86 -2.410 17.612 9.352 1.00 0.00 H new ATOM 0 HA PHE B 86 0.336 16.557 9.461 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -2.210 15.057 10.244 1.00 0.00 H new ATOM 0 HB3 PHE B 86 -0.629 14.324 10.059 1.00 0.00 H new ATOM 0 HD1 PHE B 86 1.171 14.760 11.663 1.00 0.00 H new ATOM 0 HD2 PHE B 86 -2.741 16.459 12.195 1.00 0.00 H new ATOM 0 HE1 PHE B 86 1.738 15.336 14.004 1.00 0.00 H new ATOM 0 HE2 PHE B 86 -2.160 17.068 14.532 1.00 0.00 H new ATOM 0 HZ PHE B 86 0.074 16.478 15.446 1.00 0.00 H new ATOM 680 N GLU B 87 -0.188 15.030 7.416 1.00 0.00 N ATOM 681 CA GLU B 87 -0.302 14.544 6.047 1.00 0.00 C ATOM 682 C GLU B 87 0.149 13.082 5.973 1.00 0.00 C ATOM 683 O GLU B 87 0.843 12.599 6.867 1.00 0.00 O ATOM 684 CB GLU B 87 0.552 15.442 5.145 1.00 0.00 C ATOM 685 CG GLU B 87 0.325 15.162 3.659 1.00 0.00 C ATOM 686 CD GLU B 87 1.116 16.145 2.798 1.00 0.00 C ATOM 687 OE1 GLU B 87 2.297 15.845 2.511 1.00 0.00 O ATOM 688 OE2 GLU B 87 0.534 17.190 2.431 1.00 0.00 O ATOM 0 H GLU B 87 0.569 14.594 7.943 1.00 0.00 H new ATOM 0 HA GLU B 87 -1.338 14.583 5.710 1.00 0.00 H new ATOM 0 HB2 GLU B 87 0.321 16.487 5.354 1.00 0.00 H new ATOM 0 HB3 GLU B 87 1.605 15.294 5.383 1.00 0.00 H new ATOM 0 HG2 GLU B 87 0.628 14.141 3.426 1.00 0.00 H new ATOM 0 HG3 GLU B 87 -0.737 15.240 3.427 1.00 0.00 H new ATOM 695 N GLY B 88 -0.242 12.372 4.909 1.00 0.00 N ATOM 696 CA GLY B 88 0.120 10.977 4.706 1.00 0.00 C ATOM 697 C GLY B 88 -0.385 10.476 3.358 1.00 0.00 C ATOM 698 O GLY B 88 -1.589 10.491 3.103 1.00 0.00 O ATOM 0 H GLY B 88 -0.822 12.757 4.164 1.00 0.00 H new ATOM 0 HA2 GLY B 88 1.203 10.867 4.757 1.00 0.00 H new ATOM 0 HA3 GLY B 88 -0.300 10.368 5.506 1.00 0.00 H new ATOM 702 N SER B 89 0.532 10.033 2.493 1.00 0.00 N ATOM 703 CA SER B 89 0.168 9.472 1.198 1.00 0.00 C ATOM 704 C SER B 89 0.015 7.954 1.285 1.00 0.00 C ATOM 705 O SER B 89 0.365 7.345 2.296 1.00 0.00 O ATOM 706 CB SER B 89 1.208 9.859 0.144 1.00 0.00 C ATOM 707 OG SER B 89 2.472 9.315 0.463 1.00 0.00 O ATOM 0 H SER B 89 1.536 10.054 2.672 1.00 0.00 H new ATOM 0 HA SER B 89 -0.796 9.885 0.900 1.00 0.00 H new ATOM 0 HB2 SER B 89 0.890 9.502 -0.835 1.00 0.00 H new ATOM 0 HB3 SER B 89 1.280 10.945 0.079 1.00 0.00 H new ATOM 0 HG SER B 89 3.122 9.573 -0.224 1.00 0.00 H new ATOM 713 N GLY B 90 -0.510 7.340 0.221 1.00 0.00 N ATOM 714 CA GLY B 90 -0.676 5.899 0.141 1.00 0.00 C ATOM 715 C GLY B 90 -1.051 5.470 -1.274 1.00 0.00 C ATOM 716 O GLY B 90 -1.316 6.310 -2.131 1.00 0.00 O ATOM 0 H GLY B 90 -0.831 7.837 -0.610 1.00 0.00 H new ATOM 0 HA2 GLY B 90 0.248 5.406 0.442 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -1.450 5.579 0.839 1.00 0.00 H new ATOM 720 N ARG B 91 -1.074 4.156 -1.523 1.00 0.00 N ATOM 721 CA ARG B 91 -1.452 3.614 -2.824 1.00 0.00 C ATOM 722 C ARG B 91 -2.962 3.709 -3.040 1.00 0.00 C ATOM 723 O ARG B 91 -3.430 3.559 -4.166 1.00 0.00 O ATOM 724 CB ARG B 91 -1.024 2.147 -2.920 1.00 0.00 C ATOM 725 CG ARG B 91 0.439 1.987 -3.346 1.00 0.00 C ATOM 726 CD ARG B 91 1.418 2.598 -2.344 1.00 0.00 C ATOM 727 NE ARG B 91 2.805 2.328 -2.740 1.00 0.00 N ATOM 728 CZ ARG B 91 3.869 2.998 -2.287 1.00 0.00 C ATOM 729 NH1 ARG B 91 3.726 3.993 -1.413 1.00 0.00 N ATOM 730 NH2 ARG B 91 5.087 2.674 -2.711 1.00 0.00 N ATOM 0 H ARG B 91 -0.832 3.447 -0.831 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.949 4.201 -3.593 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -1.172 1.665 -1.954 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -1.665 1.631 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG B 91 0.664 0.927 -3.466 1.00 0.00 H new ATOM 0 HG3 ARG B 91 0.583 2.456 -4.319 1.00 0.00 H new ATOM 0 HD2 ARG B 91 1.256 3.674 -2.280 1.00 0.00 H new ATOM 0 HD3 ARG B 91 1.232 2.188 -1.351 1.00 0.00 H new ATOM 0 HE ARG B 91 2.969 1.575 -3.409 1.00 0.00 H new ATOM 0 HH11 ARG B 91 2.796 4.251 -1.082 1.00 0.00 H new ATOM 0 HH12 ARG B 91 4.546 4.497 -1.075 1.00 0.00 H new ATOM 0 HH21 ARG B 91 5.209 1.915 -3.381 1.00 0.00 H new ATOM 0 HH22 ARG B 91 5.900 3.185 -2.366 1.00 0.00 H new ATOM 744 N ASN B 92 -3.715 3.958 -1.967 1.00 0.00 N ATOM 745 CA ASN B 92 -5.162 4.089 -1.999 1.00 0.00 C ATOM 746 C ASN B 92 -5.606 5.090 -0.933 1.00 0.00 C ATOM 747 O ASN B 92 -4.834 5.437 -0.039 1.00 0.00 O ATOM 748 CB ASN B 92 -5.815 2.717 -1.791 1.00 0.00 C ATOM 749 CG ASN B 92 -5.316 2.000 -0.543 1.00 0.00 C ATOM 750 OD1 ASN B 92 -4.125 1.747 -0.392 1.00 0.00 O ATOM 751 ND2 ASN B 92 -6.226 1.664 0.367 1.00 0.00 N ATOM 0 H ASN B 92 -3.321 4.076 -1.034 1.00 0.00 H new ATOM 0 HA ASN B 92 -5.480 4.464 -2.972 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.896 2.842 -1.723 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.621 2.093 -2.663 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -5.941 1.182 1.220 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -7.209 1.888 0.212 1.00 0.00 H new ATOM 758 N LYS B 93 -6.856 5.556 -1.023 1.00 0.00 N ATOM 759 CA LYS B 93 -7.381 6.586 -0.133 1.00 0.00 C ATOM 760 C LYS B 93 -7.391 6.147 1.331 1.00 0.00 C ATOM 761 O LYS B 93 -7.104 6.948 2.217 1.00 0.00 O ATOM 762 CB LYS B 93 -8.801 6.954 -0.571 1.00 0.00 C ATOM 763 CG LYS B 93 -8.813 7.518 -1.995 1.00 0.00 C ATOM 764 CD LYS B 93 -10.226 7.948 -2.400 1.00 0.00 C ATOM 765 CE LYS B 93 -11.160 6.739 -2.458 1.00 0.00 C ATOM 766 NZ LYS B 93 -12.532 7.136 -2.826 1.00 0.00 N ATOM 0 H LYS B 93 -7.529 5.227 -1.716 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.721 7.451 -0.204 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -9.440 6.072 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -9.218 7.689 0.118 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -8.137 8.370 -2.059 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -8.444 6.765 -2.692 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -10.609 8.677 -1.685 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -10.198 8.440 -3.372 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -10.781 6.019 -3.183 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -11.172 6.239 -1.489 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -13.141 6.293 -2.857 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -12.901 7.804 -2.120 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -12.523 7.591 -3.761 1.00 0.00 H new ATOM 780 N LYS B 94 -7.721 4.878 1.592 1.00 0.00 N ATOM 781 CA LYS B 94 -7.826 4.365 2.954 1.00 0.00 C ATOM 782 C LYS B 94 -6.451 4.287 3.614 1.00 0.00 C ATOM 783 O LYS B 94 -6.306 4.584 4.798 1.00 0.00 O ATOM 784 CB LYS B 94 -8.493 2.983 2.938 1.00 0.00 C ATOM 785 CG LYS B 94 -9.794 3.019 2.129 1.00 0.00 C ATOM 786 CD LYS B 94 -10.551 1.691 2.182 1.00 0.00 C ATOM 787 CE LYS B 94 -11.179 1.485 3.559 1.00 0.00 C ATOM 788 NZ LYS B 94 -12.205 0.429 3.533 1.00 0.00 N ATOM 0 H LYS B 94 -7.920 4.186 0.870 1.00 0.00 H new ATOM 0 HA LYS B 94 -8.440 5.050 3.538 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -7.811 2.250 2.507 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -8.702 2.663 3.959 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -10.434 3.814 2.511 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -9.567 3.263 1.091 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -11.327 1.678 1.417 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -9.870 0.869 1.960 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -10.403 1.222 4.278 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -11.626 2.419 3.900 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -12.611 0.315 4.484 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -12.957 0.692 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -11.773 -0.468 3.232 1.00 0.00 H new ATOM 802 N LEU B 95 -5.442 3.883 2.839 1.00 0.00 N ATOM 803 CA LEU B 95 -4.077 3.732 3.320 1.00 0.00 C ATOM 804 C LEU B 95 -3.453 5.106 3.562 1.00 0.00 C ATOM 805 O LEU B 95 -2.696 5.294 4.511 1.00 0.00 O ATOM 806 CB LEU B 95 -3.320 2.920 2.264 1.00 0.00 C ATOM 807 CG LEU B 95 -1.949 2.371 2.671 1.00 0.00 C ATOM 808 CD1 LEU B 95 -0.836 3.389 2.459 1.00 0.00 C ATOM 809 CD2 LEU B 95 -1.940 1.866 4.113 1.00 0.00 C ATOM 0 H LEU B 95 -5.556 3.651 1.852 1.00 0.00 H new ATOM 0 HA LEU B 95 -4.037 3.208 4.275 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -3.948 2.080 1.966 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -3.187 3.548 1.383 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.756 1.523 2.014 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.117 2.955 2.761 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -0.791 3.665 1.405 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -1.036 4.277 3.058 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -0.949 1.486 4.359 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -2.192 2.685 4.787 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -2.673 1.067 4.223 1.00 0.00 H new ATOM 821 N ALA B 96 -3.775 6.070 2.698 1.00 0.00 N ATOM 822 CA ALA B 96 -3.330 7.442 2.865 1.00 0.00 C ATOM 823 C ALA B 96 -3.803 8.006 4.207 1.00 0.00 C ATOM 824 O ALA B 96 -3.026 8.639 4.920 1.00 0.00 O ATOM 825 CB ALA B 96 -3.858 8.278 1.699 1.00 0.00 C ATOM 0 H ALA B 96 -4.349 5.916 1.869 1.00 0.00 H new ATOM 0 HA ALA B 96 -2.241 7.476 2.866 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -3.530 9.311 1.814 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -3.474 7.877 0.761 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.947 8.242 1.690 1.00 0.00 H new ATOM 831 N LYS B 97 -5.073 7.782 4.562 1.00 0.00 N ATOM 832 CA LYS B 97 -5.595 8.240 5.846 1.00 0.00 C ATOM 833 C LYS B 97 -4.880 7.530 6.988 1.00 0.00 C ATOM 834 O LYS B 97 -4.689 8.125 8.042 1.00 0.00 O ATOM 835 CB LYS B 97 -7.104 7.993 5.926 1.00 0.00 C ATOM 836 CG LYS B 97 -7.736 8.899 6.981 1.00 0.00 C ATOM 837 CD LYS B 97 -9.112 8.354 7.376 1.00 0.00 C ATOM 838 CE LYS B 97 -9.708 9.139 8.543 1.00 0.00 C ATOM 839 NZ LYS B 97 -10.248 10.436 8.101 1.00 0.00 N ATOM 0 H LYS B 97 -5.751 7.290 3.980 1.00 0.00 H new ATOM 0 HA LYS B 97 -5.415 9.311 5.934 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -7.562 8.181 4.955 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -7.296 6.949 6.172 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -7.092 8.955 7.858 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -7.834 9.912 6.592 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -9.785 8.405 6.520 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -9.024 7.303 7.650 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -10.500 8.554 9.010 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.943 9.302 9.302 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -9.658 11.205 8.479 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -10.245 10.477 7.062 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -11.222 10.543 8.449 1.00 0.00 H new ATOM 853 N ALA B 98 -4.482 6.268 6.796 1.00 0.00 N ATOM 854 CA ALA B 98 -3.784 5.541 7.843 1.00 0.00 C ATOM 855 C ALA B 98 -2.458 6.219 8.190 1.00 0.00 C ATOM 856 O ALA B 98 -2.070 6.227 9.356 1.00 0.00 O ATOM 857 CB ALA B 98 -3.568 4.090 7.413 1.00 0.00 C ATOM 0 H ALA B 98 -4.632 5.741 5.936 1.00 0.00 H new ATOM 0 HA ALA B 98 -4.398 5.547 8.744 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -3.044 3.551 8.202 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.533 3.617 7.229 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.973 4.066 6.500 1.00 0.00 H new ATOM 863 N ARG B 99 -1.755 6.789 7.202 1.00 0.00 N ATOM 864 CA ARG B 99 -0.523 7.524 7.481 1.00 0.00 C ATOM 865 C ARG B 99 -0.834 8.842 8.179 1.00 0.00 C ATOM 866 O ARG B 99 -0.288 9.121 9.242 1.00 0.00 O ATOM 867 CB ARG B 99 0.257 7.816 6.194 1.00 0.00 C ATOM 868 CG ARG B 99 1.188 6.669 5.805 1.00 0.00 C ATOM 869 CD ARG B 99 0.415 5.492 5.219 1.00 0.00 C ATOM 870 NE ARG B 99 1.318 4.374 4.925 1.00 0.00 N ATOM 871 CZ ARG B 99 2.137 4.307 3.870 1.00 0.00 C ATOM 872 NH1 ARG B 99 2.162 5.273 2.956 1.00 0.00 N ATOM 873 NH2 ARG B 99 2.944 3.258 3.728 1.00 0.00 N ATOM 0 H ARG B 99 -2.017 6.754 6.217 1.00 0.00 H new ATOM 0 HA ARG B 99 0.088 6.897 8.130 1.00 0.00 H new ATOM 0 HB2 ARG B 99 -0.445 8.002 5.381 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.842 8.727 6.325 1.00 0.00 H new ATOM 0 HG2 ARG B 99 1.919 7.023 5.078 1.00 0.00 H new ATOM 0 HG3 ARG B 99 1.745 6.339 6.682 1.00 0.00 H new ATOM 0 HD2 ARG B 99 -0.354 5.170 5.921 1.00 0.00 H new ATOM 0 HD3 ARG B 99 -0.095 5.803 4.308 1.00 0.00 H new ATOM 0 HE ARG B 99 1.321 3.588 5.575 1.00 0.00 H new ATOM 0 HH11 ARG B 99 1.550 6.083 3.053 1.00 0.00 H new ATOM 0 HH12 ARG B 99 2.794 5.204 2.158 1.00 0.00 H new ATOM 0 HH21 ARG B 99 2.936 2.510 4.422 1.00 0.00 H new ATOM 0 HH22 ARG B 99 3.571 3.202 2.925 1.00 0.00 H new ATOM 887 N ALA B 100 -1.711 9.653 7.582 1.00 0.00 N ATOM 888 CA ALA B 100 -2.017 10.978 8.094 1.00 0.00 C ATOM 889 C ALA B 100 -2.612 10.898 9.500 1.00 0.00 C ATOM 890 O ALA B 100 -2.348 11.758 10.340 1.00 0.00 O ATOM 891 CB ALA B 100 -2.984 11.662 7.129 1.00 0.00 C ATOM 0 H ALA B 100 -2.223 9.405 6.735 1.00 0.00 H new ATOM 0 HA ALA B 100 -1.099 11.562 8.167 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -3.224 12.659 7.500 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -2.521 11.742 6.146 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -3.898 11.074 7.052 1.00 0.00 H new ATOM 897 N ALA B 101 -3.416 9.864 9.753 1.00 0.00 N ATOM 898 CA ALA B 101 -4.031 9.636 11.047 1.00 0.00 C ATOM 899 C ALA B 101 -3.003 9.116 12.050 1.00 0.00 C ATOM 900 O ALA B 101 -3.042 9.491 13.219 1.00 0.00 O ATOM 901 CB ALA B 101 -5.168 8.633 10.866 1.00 0.00 C ATOM 0 H ALA B 101 -3.656 9.160 9.055 1.00 0.00 H new ATOM 0 HA ALA B 101 -4.424 10.573 11.442 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -5.645 8.447 11.828 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -5.902 9.037 10.169 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -4.769 7.698 10.472 1.00 0.00 H new ATOM 907 N GLN B 102 -2.079 8.255 11.609 1.00 0.00 N ATOM 908 CA GLN B 102 -1.035 7.739 12.482 1.00 0.00 C ATOM 909 C GLN B 102 -0.089 8.864 12.897 1.00 0.00 C ATOM 910 O GLN B 102 0.385 8.872 14.033 1.00 0.00 O ATOM 911 CB GLN B 102 -0.310 6.595 11.765 1.00 0.00 C ATOM 912 CG GLN B 102 0.908 6.059 12.524 1.00 0.00 C ATOM 913 CD GLN B 102 2.136 6.954 12.389 1.00 0.00 C ATOM 914 OE1 GLN B 102 2.440 7.452 11.308 1.00 0.00 O ATOM 915 NE2 GLN B 102 2.856 7.168 13.487 1.00 0.00 N ATOM 0 H GLN B 102 -2.038 7.905 10.652 1.00 0.00 H new ATOM 0 HA GLN B 102 -1.468 7.342 13.400 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -1.013 5.778 11.603 1.00 0.00 H new ATOM 0 HB3 GLN B 102 0.010 6.940 10.782 1.00 0.00 H new ATOM 0 HG2 GLN B 102 0.655 5.956 13.579 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.149 5.062 12.155 1.00 0.00 H new ATOM 0 HE21 GLN B 102 2.578 6.740 14.370 1.00 0.00 H new ATOM 0 HE22 GLN B 102 3.686 7.760 13.445 1.00 0.00 H new ATOM 924 N SER B 103 0.190 9.814 11.999 1.00 0.00 N ATOM 925 CA SER B 103 1.014 10.963 12.349 1.00 0.00 C ATOM 926 C SER B 103 0.283 11.830 13.369 1.00 0.00 C ATOM 927 O SER B 103 0.878 12.263 14.355 1.00 0.00 O ATOM 928 CB SER B 103 1.332 11.790 11.105 1.00 0.00 C ATOM 929 OG SER B 103 2.088 11.025 10.190 1.00 0.00 O ATOM 0 H SER B 103 -0.142 9.806 11.034 1.00 0.00 H new ATOM 0 HA SER B 103 1.949 10.604 12.780 1.00 0.00 H new ATOM 0 HB2 SER B 103 0.407 12.123 10.635 1.00 0.00 H new ATOM 0 HB3 SER B 103 1.886 12.685 11.387 1.00 0.00 H new ATOM 0 HG SER B 103 1.512 10.350 9.773 1.00 0.00 H new ATOM 935 N ALA B 104 -1.007 12.082 13.132 1.00 0.00 N ATOM 936 CA ALA B 104 -1.822 12.876 14.034 1.00 0.00 C ATOM 937 C ALA B 104 -1.882 12.223 15.414 1.00 0.00 C ATOM 938 O ALA B 104 -1.833 12.912 16.431 1.00 0.00 O ATOM 939 CB ALA B 104 -3.221 13.024 13.444 1.00 0.00 C ATOM 0 H ALA B 104 -1.507 11.740 12.311 1.00 0.00 H new ATOM 0 HA ALA B 104 -1.377 13.864 14.152 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -3.838 13.619 14.117 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -3.157 13.520 12.476 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -3.669 12.038 13.318 1.00 0.00 H new ATOM 945 N LEU B 105 -1.991 10.892 15.442 1.00 0.00 N ATOM 946 CA LEU B 105 -2.029 10.115 16.670 1.00 0.00 C ATOM 947 C LEU B 105 -0.707 10.264 17.419 1.00 0.00 C ATOM 948 O LEU B 105 -0.674 10.863 18.490 1.00 0.00 O ATOM 949 CB LEU B 105 -2.330 8.654 16.301 1.00 0.00 C ATOM 950 CG LEU B 105 -2.677 7.769 17.503 1.00 0.00 C ATOM 951 CD1 LEU B 105 -3.229 6.444 16.982 1.00 0.00 C ATOM 952 CD2 LEU B 105 -1.471 7.456 18.387 1.00 0.00 C ATOM 0 H LEU B 105 -2.056 10.323 14.598 1.00 0.00 H new ATOM 0 HA LEU B 105 -2.812 10.473 17.338 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -3.159 8.632 15.594 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -1.464 8.233 15.790 1.00 0.00 H new ATOM 0 HG LEU B 105 -3.400 8.316 18.108 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -3.482 5.799 17.824 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -4.123 6.631 16.386 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -2.477 5.954 16.363 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -1.784 6.826 19.220 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.716 6.933 17.800 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -1.052 8.385 18.773 1.00 0.00 H new ATOM 964 N ALA B 106 0.381 9.722 16.865 1.00 0.00 N ATOM 965 CA ALA B 106 1.675 9.696 17.535 1.00 0.00 C ATOM 966 C ALA B 106 2.192 11.085 17.927 1.00 0.00 C ATOM 967 O ALA B 106 3.104 11.184 18.747 1.00 0.00 O ATOM 968 CB ALA B 106 2.678 8.990 16.622 1.00 0.00 C ATOM 0 H ALA B 106 0.385 9.291 15.941 1.00 0.00 H new ATOM 0 HA ALA B 106 1.552 9.155 18.473 1.00 0.00 H new ATOM 0 HB1 ALA B 106 3.654 8.961 17.107 1.00 0.00 H new ATOM 0 HB2 ALA B 106 2.339 7.973 16.427 1.00 0.00 H new ATOM 0 HB3 ALA B 106 2.757 9.533 15.680 1.00 0.00 H new ATOM 974 N THR B 107 1.634 12.161 17.363 1.00 0.00 N ATOM 975 CA THR B 107 2.048 13.506 17.739 1.00 0.00 C ATOM 976 C THR B 107 1.151 14.067 18.836 1.00 0.00 C ATOM 977 O THR B 107 1.633 14.390 19.920 1.00 0.00 O ATOM 978 CB THR B 107 2.057 14.421 16.519 1.00 0.00 C ATOM 979 OG1 THR B 107 2.918 13.880 15.541 1.00 0.00 O ATOM 980 CG2 THR B 107 2.579 15.799 16.916 1.00 0.00 C ATOM 0 H THR B 107 0.903 12.123 16.653 1.00 0.00 H new ATOM 0 HA THR B 107 3.062 13.454 18.135 1.00 0.00 H new ATOM 0 HB THR B 107 1.044 14.507 16.126 1.00 0.00 H new ATOM 0 HG1 THR B 107 2.419 13.254 14.976 1.00 0.00 H new ATOM 0 HG21 THR B 107 2.585 16.451 16.043 1.00 0.00 H new ATOM 0 HG22 THR B 107 1.933 16.226 17.683 1.00 0.00 H new ATOM 0 HG23 THR B 107 3.593 15.706 17.306 1.00 0.00 H new ATOM 988 N VAL B 108 -0.153 14.190 18.569 1.00 0.00 N ATOM 989 CA VAL B 108 -1.085 14.789 19.516 1.00 0.00 C ATOM 990 C VAL B 108 -1.225 13.931 20.771 1.00 0.00 C ATOM 991 O VAL B 108 -1.511 14.457 21.847 1.00 0.00 O ATOM 992 CB VAL B 108 -2.448 14.979 18.837 1.00 0.00 C ATOM 993 CG1 VAL B 108 -3.454 15.630 19.785 1.00 0.00 C ATOM 994 CG2 VAL B 108 -2.304 15.885 17.613 1.00 0.00 C ATOM 0 H VAL B 108 -0.584 13.879 17.698 1.00 0.00 H new ATOM 0 HA VAL B 108 -0.696 15.759 19.825 1.00 0.00 H new ATOM 0 HB VAL B 108 -2.806 13.991 18.547 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -4.409 15.751 19.274 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -3.589 14.998 20.662 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -3.082 16.607 20.095 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -3.277 16.013 17.139 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -1.921 16.857 17.923 1.00 0.00 H new ATOM 0 HG23 VAL B 108 -1.612 15.431 16.904 1.00 0.00 H new ATOM 1004 N PHE B 109 -1.027 12.613 20.649 1.00 0.00 N ATOM 1005 CA PHE B 109 -1.172 11.702 21.776 1.00 0.00 C ATOM 1006 C PHE B 109 0.149 11.503 22.507 1.00 0.00 C ATOM 1007 O PHE B 109 0.160 10.761 23.480 1.00 0.00 O ATOM 1008 CB PHE B 109 -1.674 10.329 21.317 1.00 0.00 C ATOM 1009 CG PHE B 109 -3.064 10.258 20.716 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -3.747 11.400 20.270 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.683 9.005 20.608 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -5.038 11.291 19.743 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.969 8.893 20.069 1.00 0.00 C ATOM 1014 CZ PHE B 109 -5.655 10.039 19.649 1.00 0.00 C ATOM 0 H PHE B 109 -0.765 12.158 19.774 1.00 0.00 H new ATOM 0 HA PHE B 109 -1.898 12.157 22.450 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.969 9.942 20.581 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -1.643 9.656 22.174 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -3.273 12.368 20.334 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -3.163 8.120 20.943 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -5.560 12.175 19.408 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -5.433 7.922 19.977 1.00 0.00 H new ATOM 0 HZ PHE B 109 -6.657 9.957 19.254 1.00 0.00 H new ATOM 1024 N ASN B 110 1.241 12.140 22.063 1.00 0.00 N ATOM 1025 CA ASN B 110 2.579 12.003 22.640 1.00 0.00 C ATOM 1026 C ASN B 110 3.075 10.551 22.716 1.00 0.00 C ATOM 1027 O ASN B 110 4.055 10.260 23.402 1.00 0.00 O ATOM 1028 CB ASN B 110 2.656 12.776 23.969 1.00 0.00 C ATOM 1029 CG ASN B 110 2.673 11.919 25.232 1.00 0.00 C ATOM 1030 OD1 ASN B 110 3.700 11.801 25.896 1.00 0.00 O ATOM 1031 ND2 ASN B 110 1.541 11.316 25.573 1.00 0.00 N ATOM 0 H ASN B 110 1.214 12.782 21.271 1.00 0.00 H new ATOM 0 HA ASN B 110 3.292 12.463 21.957 1.00 0.00 H new ATOM 0 HB2 ASN B 110 3.555 13.393 23.958 1.00 0.00 H new ATOM 0 HB3 ASN B 110 1.805 13.454 24.024 1.00 0.00 H new ATOM 0 HD21 ASN B 110 1.506 10.733 26.409 1.00 0.00 H new ATOM 0 HD22 ASN B 110 0.706 11.436 24.999 1.00 0.00 H new ATOM 1038 N LEU B 111 2.399 9.640 22.009 1.00 0.00 N ATOM 1039 CA LEU B 111 2.671 8.208 22.030 1.00 0.00 C ATOM 1040 C LEU B 111 3.072 7.721 20.638 1.00 0.00 C ATOM 1041 O LEU B 111 3.389 8.526 19.766 1.00 0.00 O ATOM 1042 CB LEU B 111 1.430 7.482 22.559 1.00 0.00 C ATOM 1043 CG LEU B 111 1.155 7.827 24.027 1.00 0.00 C ATOM 1044 CD1 LEU B 111 -0.272 7.410 24.374 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.127 7.084 24.944 1.00 0.00 C ATOM 0 H LEU B 111 1.627 9.890 21.391 1.00 0.00 H new ATOM 0 HA LEU B 111 3.509 7.991 22.692 1.00 0.00 H new ATOM 0 HB2 LEU B 111 0.565 7.752 21.953 1.00 0.00 H new ATOM 0 HB3 LEU B 111 1.567 6.405 22.458 1.00 0.00 H new ATOM 0 HG LEU B 111 1.285 8.900 24.169 1.00 0.00 H new ATOM 0 HD11 LEU B 111 -0.478 7.651 25.417 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -0.973 7.944 23.733 1.00 0.00 H new ATOM 0 HD13 LEU B 111 -0.385 6.337 24.221 1.00 0.00 H new ATOM 0 HD21 LEU B 111 1.917 7.341 25.982 1.00 0.00 H new ATOM 0 HD22 LEU B 111 2.009 6.009 24.805 1.00 0.00 H new ATOM 0 HD23 LEU B 111 3.150 7.371 24.699 1.00 0.00 H new ATOM 1057 N HIS B 112 3.064 6.404 20.420 1.00 0.00 N ATOM 1058 CA HIS B 112 3.366 5.823 19.120 1.00 0.00 C ATOM 1059 C HIS B 112 2.377 4.700 18.812 1.00 0.00 C ATOM 1060 O HIS B 112 1.716 4.186 19.714 1.00 0.00 O ATOM 1061 CB HIS B 112 4.809 5.321 19.113 1.00 0.00 C ATOM 1062 CG HIS B 112 5.303 4.915 17.752 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.118 3.692 17.147 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.022 5.702 16.893 1.00 0.00 C ATOM 1065 CE1 HIS B 112 5.726 3.745 15.949 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.289 4.949 15.746 1.00 0.00 N ATOM 0 H HIS B 112 2.848 5.716 21.141 1.00 0.00 H new ATOM 0 HA HIS B 112 3.264 6.578 18.340 1.00 0.00 H new ATOM 0 HB2 HIS B 112 5.458 6.103 19.507 1.00 0.00 H new ATOM 0 HB3 HIS B 112 4.891 4.469 19.788 1.00 0.00 H new ATOM 0 HD1 HIS B 112 4.614 2.895 17.535 1.00 0.00 H new ATOM 0 HD2 HIS B 112 6.328 6.722 17.070 1.00 0.00 H new ATOM 0 HE1 HIS B 112 5.758 2.928 15.243 1.00 0.00 H new ATOM 1074 N LEU B 113 2.279 4.320 17.535 1.00 0.00 N ATOM 1075 CA LEU B 113 1.385 3.264 17.090 1.00 0.00 C ATOM 1076 C LEU B 113 1.900 1.898 17.547 1.00 0.00 C ATOM 1077 O LEU B 113 1.065 1.102 18.028 1.00 0.00 O ATOM 1078 CB LEU B 113 1.248 3.340 15.565 1.00 0.00 C ATOM 1079 CG LEU B 113 0.194 2.368 15.027 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -1.169 2.662 15.642 1.00 0.00 C ATOM 1081 CD2 LEU B 113 0.069 2.538 13.516 1.00 0.00 C ATOM 1082 OXT LEU B 113 3.123 1.665 17.411 1.00 0.00 O ATOM 0 H LEU B 113 2.823 4.742 16.783 1.00 0.00 H new ATOM 0 HA LEU B 113 0.399 3.398 17.536 1.00 0.00 H new ATOM 0 HB2 LEU B 113 0.982 4.357 15.277 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.211 3.120 15.104 1.00 0.00 H new ATOM 0 HG LEU B 113 0.505 1.355 15.281 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.905 1.961 15.248 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -1.110 2.555 16.725 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -1.468 3.680 15.394 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -0.681 1.846 13.133 1.00 0.00 H new ATOM 0 HD22 LEU B 113 -0.231 3.561 13.289 1.00 0.00 H new ATOM 0 HD23 LEU B 113 1.030 2.328 13.046 1.00 0.00 H new