USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 515 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 77 MET CE :methyl 167:sc= -1.06 (180deg=-1.67) USER MOD Set 1.2: B 97 LYS NZ :NH3+ 137:sc= 1.99 (180deg=0.78) USER MOD Single : B 50 MET CE :methyl 171:sc= 0 (180deg=-0.105) USER MOD Single : B 53 ASN : amide:sc= -0.117 X(o=-0.12,f=-0.37) USER MOD Single : B 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 61 TYR OH : rot 30:sc= 0 USER MOD Single : B 65 SER OG : rot 180:sc= 0 USER MOD Single : B 67 SER OG : rot 180:sc= 0 USER MOD Single : B 70 SER OG : rot 180:sc= 0 USER MOD Single : B 71 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.085) USER MOD Single : B 73 LYS NZ :NH3+ -153:sc= 0.837 (180deg=0.405) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 78 SER OG : rot -34:sc= 1.08 USER MOD Single : B 84 GLN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= -0.702 K(o=-0.7,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 102 GLN : amide:sc= -1.63 X(o=-1.6,f=-1.8) USER MOD Single : B 103 SER OG : rot 75:sc= 0.231 USER MOD Single : B 107 THR OG1 : rot 86:sc= 0.124 USER MOD Single : B 110 ASN :FLIP amide:sc= -0.0736 F(o=-1.4,f=-0.074) USER MOD Single : B 112 HIS : no HD1:sc= -0.799 X(o=-0.8,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -4.335 2.118 12.715 1.00 0.00 N ATOM 72 CA PRO B 48 -3.925 3.034 13.765 1.00 0.00 C ATOM 73 C PRO B 48 -4.832 4.264 13.824 1.00 0.00 C ATOM 74 O PRO B 48 -4.743 5.050 14.766 1.00 0.00 O ATOM 75 CB PRO B 48 -2.490 3.416 13.410 1.00 0.00 C ATOM 76 CG PRO B 48 -2.486 3.349 11.886 1.00 0.00 C ATOM 77 CD PRO B 48 -3.418 2.174 11.591 1.00 0.00 C ATOM 0 HA PRO B 48 -3.995 2.578 14.752 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -2.236 4.413 13.771 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -1.768 2.725 13.847 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -2.850 4.275 11.440 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -1.484 3.178 11.492 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -3.954 2.323 10.654 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -2.859 1.244 11.494 1.00 0.00 H new ATOM 85 N VAL B 49 -5.704 4.433 12.825 1.00 0.00 N ATOM 86 CA VAL B 49 -6.636 5.550 12.769 1.00 0.00 C ATOM 87 C VAL B 49 -7.590 5.496 13.958 1.00 0.00 C ATOM 88 O VAL B 49 -7.757 6.489 14.663 1.00 0.00 O ATOM 89 CB VAL B 49 -7.422 5.514 11.457 1.00 0.00 C ATOM 90 CG1 VAL B 49 -8.367 6.713 11.394 1.00 0.00 C ATOM 91 CG2 VAL B 49 -6.470 5.566 10.262 1.00 0.00 C ATOM 0 H VAL B 49 -5.779 3.794 12.033 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.073 6.482 12.814 1.00 0.00 H new ATOM 0 HB VAL B 49 -7.993 4.586 11.419 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -8.927 6.687 10.459 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.061 6.674 12.233 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -7.788 7.635 11.445 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.046 5.539 9.337 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -5.887 6.486 10.301 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -5.797 4.709 10.295 1.00 0.00 H new ATOM 101 N MET B 50 -8.219 4.337 14.185 1.00 0.00 N ATOM 102 CA MET B 50 -9.178 4.175 15.266 1.00 0.00 C ATOM 103 C MET B 50 -8.500 4.331 16.629 1.00 0.00 C ATOM 104 O MET B 50 -9.066 4.941 17.537 1.00 0.00 O ATOM 105 CB MET B 50 -9.840 2.802 15.136 1.00 0.00 C ATOM 106 CG MET B 50 -10.962 2.637 16.163 1.00 0.00 C ATOM 107 SD MET B 50 -12.337 3.810 15.993 1.00 0.00 S ATOM 108 CE MET B 50 -13.076 3.196 14.457 1.00 0.00 C ATOM 0 H MET B 50 -8.074 3.496 13.626 1.00 0.00 H new ATOM 0 HA MET B 50 -9.939 4.952 15.195 1.00 0.00 H new ATOM 0 HB2 MET B 50 -10.242 2.681 14.130 1.00 0.00 H new ATOM 0 HB3 MET B 50 -9.094 2.020 15.277 1.00 0.00 H new ATOM 0 HG2 MET B 50 -11.357 1.624 16.087 1.00 0.00 H new ATOM 0 HG3 MET B 50 -10.538 2.740 17.162 1.00 0.00 H new ATOM 0 HE1 MET B 50 -14.028 3.699 14.285 1.00 0.00 H new ATOM 0 HE2 MET B 50 -12.403 3.398 13.624 1.00 0.00 H new ATOM 0 HE3 MET B 50 -13.242 2.122 14.537 1.00 0.00 H new ATOM 118 N ILE B 51 -7.288 3.784 16.778 1.00 0.00 N ATOM 119 CA ILE B 51 -6.558 3.873 18.036 1.00 0.00 C ATOM 120 C ILE B 51 -6.432 5.333 18.432 1.00 0.00 C ATOM 121 O ILE B 51 -6.787 5.712 19.544 1.00 0.00 O ATOM 122 CB ILE B 51 -5.151 3.285 17.897 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.164 1.886 17.278 1.00 0.00 C ATOM 124 CG2 ILE B 51 -4.489 3.251 19.277 1.00 0.00 C ATOM 125 CD1 ILE B 51 -3.722 1.452 17.021 1.00 0.00 C ATOM 0 H ILE B 51 -6.798 3.277 16.041 1.00 0.00 H new ATOM 0 HA ILE B 51 -7.104 3.309 18.792 1.00 0.00 H new ATOM 0 HB ILE B 51 -4.581 3.922 17.220 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.657 1.181 17.947 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.729 1.890 16.346 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -3.486 2.834 19.189 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -4.427 4.263 19.676 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -5.082 2.632 19.950 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -3.715 0.455 16.579 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.247 2.155 16.337 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -3.174 1.435 17.963 1.00 0.00 H new ATOM 137 N LEU B 52 -5.922 6.150 17.510 1.00 0.00 N ATOM 138 CA LEU B 52 -5.733 7.570 17.731 1.00 0.00 C ATOM 139 C LEU B 52 -7.079 8.236 17.996 1.00 0.00 C ATOM 140 O LEU B 52 -7.194 9.070 18.893 1.00 0.00 O ATOM 141 CB LEU B 52 -5.023 8.131 16.496 1.00 0.00 C ATOM 142 CG LEU B 52 -4.614 9.599 16.674 1.00 0.00 C ATOM 143 CD1 LEU B 52 -3.487 9.931 15.703 1.00 0.00 C ATOM 144 CD2 LEU B 52 -5.755 10.566 16.363 1.00 0.00 C ATOM 0 H LEU B 52 -5.629 5.836 16.585 1.00 0.00 H new ATOM 0 HA LEU B 52 -5.119 7.767 18.609 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -4.137 7.532 16.286 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -5.680 8.042 15.631 1.00 0.00 H new ATOM 0 HG LEU B 52 -4.315 9.714 17.716 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -3.195 10.974 15.828 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -2.631 9.287 15.905 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -3.828 9.770 14.680 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -5.412 11.591 16.505 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -6.076 10.430 15.330 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -6.592 10.368 17.032 1.00 0.00 H new ATOM 156 N ASN B 53 -8.097 7.864 17.214 1.00 0.00 N ATOM 157 CA ASN B 53 -9.448 8.383 17.355 1.00 0.00 C ATOM 158 C ASN B 53 -10.087 7.954 18.679 1.00 0.00 C ATOM 159 O ASN B 53 -11.197 8.381 18.992 1.00 0.00 O ATOM 160 CB ASN B 53 -10.278 7.919 16.155 1.00 0.00 C ATOM 161 CG ASN B 53 -11.600 8.667 16.052 1.00 0.00 C ATOM 162 OD1 ASN B 53 -11.641 9.889 16.158 1.00 0.00 O ATOM 163 ND2 ASN B 53 -12.692 7.937 15.844 1.00 0.00 N ATOM 0 H ASN B 53 -7.998 7.186 16.459 1.00 0.00 H new ATOM 0 HA ASN B 53 -9.413 9.472 17.374 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -9.706 8.067 15.239 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -10.472 6.850 16.240 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -13.602 8.391 15.767 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -12.619 6.923 15.761 1.00 0.00 H new ATOM 170 N GLU B 54 -9.399 7.111 19.460 1.00 0.00 N ATOM 171 CA GLU B 54 -9.861 6.718 20.784 1.00 0.00 C ATOM 172 C GLU B 54 -8.872 7.177 21.852 1.00 0.00 C ATOM 173 O GLU B 54 -9.247 7.319 23.016 1.00 0.00 O ATOM 174 CB GLU B 54 -10.018 5.198 20.865 1.00 0.00 C ATOM 175 CG GLU B 54 -11.285 4.709 20.167 1.00 0.00 C ATOM 176 CD GLU B 54 -11.488 3.221 20.450 1.00 0.00 C ATOM 177 OE1 GLU B 54 -11.874 2.902 21.598 1.00 0.00 O ATOM 178 OE2 GLU B 54 -11.257 2.412 19.524 1.00 0.00 O ATOM 0 H GLU B 54 -8.512 6.688 19.188 1.00 0.00 H new ATOM 0 HA GLU B 54 -10.827 7.191 20.959 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -9.149 4.720 20.412 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -10.041 4.892 21.911 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -12.147 5.277 20.518 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -11.208 4.877 19.093 1.00 0.00 H new ATOM 185 N LEU B 55 -7.613 7.412 21.472 1.00 0.00 N ATOM 186 CA LEU B 55 -6.606 7.873 22.406 1.00 0.00 C ATOM 187 C LEU B 55 -6.832 9.354 22.704 1.00 0.00 C ATOM 188 O LEU B 55 -6.805 9.763 23.863 1.00 0.00 O ATOM 189 CB LEU B 55 -5.203 7.588 21.847 1.00 0.00 C ATOM 190 CG LEU B 55 -4.303 6.934 22.906 1.00 0.00 C ATOM 191 CD1 LEU B 55 -2.916 6.663 22.327 1.00 0.00 C ATOM 192 CD2 LEU B 55 -4.167 7.782 24.170 1.00 0.00 C ATOM 0 H LEU B 55 -7.275 7.287 20.518 1.00 0.00 H new ATOM 0 HA LEU B 55 -6.687 7.333 23.349 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -5.281 6.934 20.979 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -4.749 8.518 21.505 1.00 0.00 H new ATOM 0 HG LEU B 55 -4.783 5.997 23.188 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -2.288 6.199 23.088 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -3.003 5.993 21.471 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -2.465 7.603 22.008 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -3.520 7.271 24.883 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -3.733 8.749 23.915 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -5.151 7.932 24.615 1.00 0.00 H new ATOM 204 N ARG B 56 -7.058 10.159 21.658 1.00 0.00 N ATOM 205 CA ARG B 56 -7.421 11.562 21.807 1.00 0.00 C ATOM 206 C ARG B 56 -7.986 12.099 20.488 1.00 0.00 C ATOM 207 O ARG B 56 -7.225 12.576 19.647 1.00 0.00 O ATOM 208 CB ARG B 56 -6.201 12.386 22.244 1.00 0.00 C ATOM 209 CG ARG B 56 -6.575 13.835 22.579 1.00 0.00 C ATOM 210 CD ARG B 56 -7.553 13.924 23.754 1.00 0.00 C ATOM 211 NE ARG B 56 -7.003 13.299 24.962 1.00 0.00 N ATOM 212 CZ ARG B 56 -7.691 13.103 26.090 1.00 0.00 C ATOM 213 NH1 ARG B 56 -8.961 13.488 26.191 1.00 0.00 N ATOM 214 NH2 ARG B 56 -7.104 12.515 27.130 1.00 0.00 N ATOM 0 H ARG B 56 -6.993 9.850 20.688 1.00 0.00 H new ATOM 0 HA ARG B 56 -8.187 11.648 22.577 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -5.742 11.919 23.116 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -5.455 12.379 21.449 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -5.671 14.396 22.818 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -7.020 14.306 21.702 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -7.784 14.970 23.957 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -8.490 13.437 23.486 1.00 0.00 H new ATOM 0 HE ARG B 56 -6.030 12.994 24.939 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -9.421 13.939 25.401 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -9.474 13.332 27.059 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -6.131 12.215 27.064 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -7.627 12.364 27.993 1.00 0.00 H new ATOM 228 N PRO B 57 -9.309 12.031 20.287 1.00 0.00 N ATOM 229 CA PRO B 57 -9.965 12.574 19.108 1.00 0.00 C ATOM 230 C PRO B 57 -9.965 14.103 19.158 1.00 0.00 C ATOM 231 O PRO B 57 -9.521 14.696 20.140 1.00 0.00 O ATOM 232 CB PRO B 57 -11.384 12.006 19.150 1.00 0.00 C ATOM 233 CG PRO B 57 -11.643 11.838 20.645 1.00 0.00 C ATOM 234 CD PRO B 57 -10.275 11.427 21.187 1.00 0.00 C ATOM 0 HA PRO B 57 -9.458 12.303 18.182 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -12.103 12.683 18.689 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -11.455 11.057 18.619 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -11.996 12.764 21.100 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -12.400 11.078 20.841 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -10.135 11.780 22.209 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -10.169 10.342 21.207 1.00 0.00 H new ATOM 242 N GLY B 58 -10.465 14.747 18.097 1.00 0.00 N ATOM 243 CA GLY B 58 -10.520 16.202 18.027 1.00 0.00 C ATOM 244 C GLY B 58 -9.499 16.760 17.042 1.00 0.00 C ATOM 245 O GLY B 58 -8.729 17.657 17.387 1.00 0.00 O ATOM 0 H GLY B 58 -10.838 14.275 17.273 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -11.521 16.514 17.729 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -10.337 16.621 19.017 1.00 0.00 H new ATOM 249 N LEU B 59 -9.491 16.232 15.816 1.00 0.00 N ATOM 250 CA LEU B 59 -8.543 16.594 14.780 1.00 0.00 C ATOM 251 C LEU B 59 -9.254 16.844 13.456 1.00 0.00 C ATOM 252 O LEU B 59 -10.480 16.794 13.369 1.00 0.00 O ATOM 253 CB LEU B 59 -7.520 15.468 14.635 1.00 0.00 C ATOM 254 CG LEU B 59 -8.136 14.073 14.751 1.00 0.00 C ATOM 255 CD1 LEU B 59 -9.230 13.833 13.716 1.00 0.00 C ATOM 256 CD2 LEU B 59 -7.010 13.079 14.522 1.00 0.00 C ATOM 0 H LEU B 59 -10.163 15.525 15.517 1.00 0.00 H new ATOM 0 HA LEU B 59 -8.036 17.518 15.060 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -7.024 15.559 13.669 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -6.752 15.583 15.400 1.00 0.00 H new ATOM 0 HG LEU B 59 -8.598 13.964 15.732 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -9.635 12.829 13.841 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -10.026 14.565 13.852 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -8.812 13.934 12.714 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -7.400 12.064 14.595 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -6.584 13.234 13.531 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -6.237 13.225 15.276 1.00 0.00 H new ATOM 268 N LYS B 60 -8.455 17.112 12.422 1.00 0.00 N ATOM 269 CA LYS B 60 -8.931 17.276 11.061 1.00 0.00 C ATOM 270 C LYS B 60 -7.970 16.546 10.131 1.00 0.00 C ATOM 271 O LYS B 60 -6.813 16.342 10.489 1.00 0.00 O ATOM 272 CB LYS B 60 -8.991 18.757 10.668 1.00 0.00 C ATOM 273 CG LYS B 60 -10.009 19.603 11.445 1.00 0.00 C ATOM 274 CD LYS B 60 -9.537 20.082 12.825 1.00 0.00 C ATOM 275 CE LYS B 60 -8.200 20.820 12.743 1.00 0.00 C ATOM 276 NZ LYS B 60 -7.846 21.414 14.046 1.00 0.00 N ATOM 0 H LYS B 60 -7.445 17.222 12.515 1.00 0.00 H new ATOM 0 HA LYS B 60 -9.938 16.867 10.983 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -8.001 19.192 10.806 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -9.224 18.824 9.605 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -10.268 20.474 10.844 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -10.921 19.020 11.572 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -10.290 20.741 13.258 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -9.440 19.226 13.493 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -7.417 20.129 12.429 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -8.258 21.602 11.986 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -6.935 21.909 13.966 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -8.584 22.089 14.331 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -7.769 20.662 14.761 1.00 0.00 H new ATOM 290 N TYR B 61 -8.432 16.153 8.943 1.00 0.00 N ATOM 291 CA TYR B 61 -7.597 15.487 7.951 1.00 0.00 C ATOM 292 C TYR B 61 -7.767 16.171 6.602 1.00 0.00 C ATOM 293 O TYR B 61 -8.798 16.785 6.334 1.00 0.00 O ATOM 294 CB TYR B 61 -7.985 14.013 7.830 1.00 0.00 C ATOM 295 CG TYR B 61 -7.425 13.108 8.906 1.00 0.00 C ATOM 296 CD1 TYR B 61 -8.014 13.080 10.180 1.00 0.00 C ATOM 297 CD2 TYR B 61 -6.314 12.294 8.629 1.00 0.00 C ATOM 298 CE1 TYR B 61 -7.496 12.238 11.173 1.00 0.00 C ATOM 299 CE2 TYR B 61 -5.805 11.433 9.613 1.00 0.00 C ATOM 300 CZ TYR B 61 -6.397 11.402 10.892 1.00 0.00 C ATOM 301 OH TYR B 61 -5.909 10.569 11.854 1.00 0.00 O ATOM 0 H TYR B 61 -9.398 16.289 8.644 1.00 0.00 H new ATOM 0 HA TYR B 61 -6.556 15.551 8.267 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -9.072 13.938 7.844 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -7.653 13.645 6.859 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -8.866 13.707 10.395 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -5.850 12.331 7.655 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -7.941 12.230 12.157 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -4.962 10.796 9.391 1.00 0.00 H new ATOM 0 HH TYR B 61 -6.635 10.303 12.456 1.00 0.00 H new ATOM 311 N ASP B 62 -6.742 16.053 5.758 1.00 0.00 N ATOM 312 CA ASP B 62 -6.784 16.593 4.410 1.00 0.00 C ATOM 313 C ASP B 62 -6.120 15.625 3.437 1.00 0.00 C ATOM 314 O ASP B 62 -4.910 15.422 3.489 1.00 0.00 O ATOM 315 CB ASP B 62 -6.113 17.966 4.359 1.00 0.00 C ATOM 316 CG ASP B 62 -6.920 19.017 5.115 1.00 0.00 C ATOM 317 OD1 ASP B 62 -7.902 19.523 4.525 1.00 0.00 O ATOM 318 OD2 ASP B 62 -6.552 19.309 6.274 1.00 0.00 O ATOM 0 H ASP B 62 -5.868 15.583 5.992 1.00 0.00 H new ATOM 0 HA ASP B 62 -7.826 16.718 4.114 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -5.113 17.898 4.787 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -5.995 18.275 3.320 1.00 0.00 H new ATOM 323 N PHE B 63 -6.908 15.023 2.544 1.00 0.00 N ATOM 324 CA PHE B 63 -6.377 14.135 1.522 1.00 0.00 C ATOM 325 C PHE B 63 -5.679 14.951 0.436 1.00 0.00 C ATOM 326 O PHE B 63 -6.097 16.070 0.136 1.00 0.00 O ATOM 327 CB PHE B 63 -7.526 13.319 0.935 1.00 0.00 C ATOM 328 CG PHE B 63 -7.122 12.419 -0.210 1.00 0.00 C ATOM 329 CD1 PHE B 63 -6.572 11.156 0.050 1.00 0.00 C ATOM 330 CD2 PHE B 63 -7.297 12.849 -1.534 1.00 0.00 C ATOM 331 CE1 PHE B 63 -6.193 10.325 -1.013 1.00 0.00 C ATOM 332 CE2 PHE B 63 -6.922 12.016 -2.598 1.00 0.00 C ATOM 333 CZ PHE B 63 -6.372 10.754 -2.335 1.00 0.00 C ATOM 0 H PHE B 63 -7.921 15.139 2.513 1.00 0.00 H new ATOM 0 HA PHE B 63 -5.643 13.457 1.958 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -7.965 12.709 1.725 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -8.303 14.001 0.590 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -6.440 10.823 1.069 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -7.721 13.822 -1.734 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -5.763 9.355 -0.813 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -7.057 12.346 -3.617 1.00 0.00 H new ATOM 0 HZ PHE B 63 -6.085 10.110 -3.153 1.00 0.00 H new ATOM 343 N LEU B 64 -4.617 14.392 -0.153 1.00 0.00 N ATOM 344 CA LEU B 64 -3.851 15.044 -1.206 1.00 0.00 C ATOM 345 C LEU B 64 -3.714 14.115 -2.415 1.00 0.00 C ATOM 346 O LEU B 64 -3.798 12.889 -2.298 1.00 0.00 O ATOM 347 CB LEU B 64 -2.462 15.452 -0.698 1.00 0.00 C ATOM 348 CG LEU B 64 -2.385 16.738 0.140 1.00 0.00 C ATOM 349 CD1 LEU B 64 -3.166 17.894 -0.482 1.00 0.00 C ATOM 350 CD2 LEU B 64 -2.887 16.522 1.562 1.00 0.00 C ATOM 0 H LEU B 64 -4.267 13.466 0.094 1.00 0.00 H new ATOM 0 HA LEU B 64 -4.386 15.944 -1.508 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -2.064 14.632 -0.101 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -1.805 15.567 -1.560 1.00 0.00 H new ATOM 0 HG LEU B 64 -1.327 17.001 0.163 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -3.077 18.776 0.152 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -2.763 18.115 -1.470 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -4.216 17.617 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -2.815 17.456 2.119 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -3.926 16.195 1.535 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -2.279 15.760 2.051 1.00 0.00 H new ATOM 362 N SER B 65 -3.501 14.739 -3.579 1.00 0.00 N ATOM 363 CA SER B 65 -3.501 14.111 -4.893 1.00 0.00 C ATOM 364 C SER B 65 -2.515 12.955 -5.025 1.00 0.00 C ATOM 365 O SER B 65 -1.709 12.687 -4.138 1.00 0.00 O ATOM 366 CB SER B 65 -3.210 15.170 -5.957 1.00 0.00 C ATOM 367 OG SER B 65 -4.151 16.219 -5.862 1.00 0.00 O ATOM 0 H SER B 65 -3.316 15.741 -3.626 1.00 0.00 H new ATOM 0 HA SER B 65 -4.491 13.678 -5.035 1.00 0.00 H new ATOM 0 HB2 SER B 65 -2.201 15.562 -5.826 1.00 0.00 H new ATOM 0 HB3 SER B 65 -3.251 14.722 -6.950 1.00 0.00 H new ATOM 0 HG SER B 65 -3.958 16.895 -6.545 1.00 0.00 H new ATOM 373 N GLU B 66 -2.594 12.266 -6.166 1.00 0.00 N ATOM 374 CA GLU B 66 -1.852 11.044 -6.420 1.00 0.00 C ATOM 375 C GLU B 66 -1.145 11.067 -7.774 1.00 0.00 C ATOM 376 O GLU B 66 -1.377 11.951 -8.598 1.00 0.00 O ATOM 377 CB GLU B 66 -2.823 9.861 -6.329 1.00 0.00 C ATOM 378 CG GLU B 66 -3.939 9.912 -7.378 1.00 0.00 C ATOM 379 CD GLU B 66 -4.929 11.055 -7.147 1.00 0.00 C ATOM 380 OE1 GLU B 66 -5.768 10.922 -6.229 1.00 0.00 O ATOM 381 OE2 GLU B 66 -4.838 12.056 -7.893 1.00 0.00 O ATOM 0 H GLU B 66 -3.186 12.551 -6.946 1.00 0.00 H new ATOM 0 HA GLU B 66 -1.068 10.946 -5.670 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -2.265 8.932 -6.447 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -3.269 9.841 -5.335 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -3.495 10.019 -8.368 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -4.479 8.965 -7.372 1.00 0.00 H new ATOM 388 N SER B 67 -0.274 10.078 -7.993 1.00 0.00 N ATOM 389 CA SER B 67 0.466 9.899 -9.235 1.00 0.00 C ATOM 390 C SER B 67 0.826 8.423 -9.411 1.00 0.00 C ATOM 391 O SER B 67 0.537 7.609 -8.535 1.00 0.00 O ATOM 392 CB SER B 67 1.732 10.757 -9.206 1.00 0.00 C ATOM 393 OG SER B 67 2.562 10.364 -8.132 1.00 0.00 O ATOM 0 H SER B 67 -0.063 9.366 -7.293 1.00 0.00 H new ATOM 0 HA SER B 67 -0.152 10.212 -10.077 1.00 0.00 H new ATOM 0 HB2 SER B 67 2.271 10.655 -10.148 1.00 0.00 H new ATOM 0 HB3 SER B 67 1.465 11.809 -9.103 1.00 0.00 H new ATOM 0 HG SER B 67 3.370 10.918 -8.123 1.00 0.00 H new ATOM 399 N GLY B 68 1.453 8.077 -10.539 1.00 0.00 N ATOM 400 CA GLY B 68 1.889 6.716 -10.821 1.00 0.00 C ATOM 401 C GLY B 68 0.890 5.961 -11.693 1.00 0.00 C ATOM 402 O GLY B 68 -0.150 6.498 -12.076 1.00 0.00 O ATOM 0 H GLY B 68 1.671 8.740 -11.283 1.00 0.00 H new ATOM 0 HA2 GLY B 68 2.858 6.742 -11.320 1.00 0.00 H new ATOM 0 HA3 GLY B 68 2.029 6.179 -9.883 1.00 0.00 H new ATOM 406 N GLU B 69 1.217 4.703 -12.002 1.00 0.00 N ATOM 407 CA GLU B 69 0.367 3.836 -12.806 1.00 0.00 C ATOM 408 C GLU B 69 -0.795 3.290 -11.972 1.00 0.00 C ATOM 409 O GLU B 69 -0.833 3.469 -10.757 1.00 0.00 O ATOM 410 CB GLU B 69 1.196 2.678 -13.365 1.00 0.00 C ATOM 411 CG GLU B 69 2.349 3.178 -14.240 1.00 0.00 C ATOM 412 CD GLU B 69 1.841 3.992 -15.430 1.00 0.00 C ATOM 413 OE1 GLU B 69 1.165 3.392 -16.295 1.00 0.00 O ATOM 414 OE2 GLU B 69 2.134 5.207 -15.466 1.00 0.00 O ATOM 0 H GLU B 69 2.084 4.260 -11.698 1.00 0.00 H new ATOM 0 HA GLU B 69 -0.046 4.419 -13.629 1.00 0.00 H new ATOM 0 HB2 GLU B 69 1.594 2.085 -12.542 1.00 0.00 H new ATOM 0 HB3 GLU B 69 0.554 2.020 -13.950 1.00 0.00 H new ATOM 0 HG2 GLU B 69 3.022 3.791 -13.640 1.00 0.00 H new ATOM 0 HG3 GLU B 69 2.928 2.328 -14.601 1.00 0.00 H new ATOM 421 N SER B 70 -1.747 2.620 -12.625 1.00 0.00 N ATOM 422 CA SER B 70 -2.927 2.067 -11.965 1.00 0.00 C ATOM 423 C SER B 70 -2.589 0.909 -11.024 1.00 0.00 C ATOM 424 O SER B 70 -3.453 0.458 -10.274 1.00 0.00 O ATOM 425 CB SER B 70 -3.910 1.574 -13.025 1.00 0.00 C ATOM 426 OG SER B 70 -4.238 2.629 -13.904 1.00 0.00 O ATOM 0 H SER B 70 -1.719 2.446 -13.630 1.00 0.00 H new ATOM 0 HA SER B 70 -3.364 2.863 -11.362 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.472 0.747 -13.583 1.00 0.00 H new ATOM 0 HB3 SER B 70 -4.813 1.193 -12.547 1.00 0.00 H new ATOM 0 HG SER B 70 -4.867 2.306 -14.582 1.00 0.00 H new ATOM 432 N HIS B 71 -1.345 0.424 -11.058 1.00 0.00 N ATOM 433 CA HIS B 71 -0.891 -0.710 -10.261 1.00 0.00 C ATOM 434 C HIS B 71 0.271 -0.315 -9.349 1.00 0.00 C ATOM 435 O HIS B 71 0.812 -1.153 -8.632 1.00 0.00 O ATOM 436 CB HIS B 71 -0.473 -1.834 -11.210 1.00 0.00 C ATOM 437 CG HIS B 71 0.625 -1.399 -12.144 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.448 -0.834 -13.387 1.00 0.00 N ATOM 439 CD2 HIS B 71 1.971 -1.488 -11.913 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.668 -0.563 -13.882 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.629 -0.951 -13.026 1.00 0.00 N ATOM 0 H HIS B 71 -0.615 0.818 -11.652 1.00 0.00 H new ATOM 0 HA HIS B 71 -1.704 -1.049 -9.619 1.00 0.00 H new ATOM 0 HB2 HIS B 71 -0.137 -2.693 -10.630 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -1.336 -2.159 -11.791 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.441 -1.898 -11.031 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.851 -0.096 -14.839 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.637 -0.870 -13.161 1.00 0.00 H new ATOM 449 N ALA B 72 0.653 0.965 -9.380 1.00 0.00 N ATOM 450 CA ALA B 72 1.766 1.503 -8.611 1.00 0.00 C ATOM 451 C ALA B 72 1.416 2.891 -8.074 1.00 0.00 C ATOM 452 O ALA B 72 2.305 3.651 -7.691 1.00 0.00 O ATOM 453 CB ALA B 72 3.006 1.551 -9.504 1.00 0.00 C ATOM 0 H ALA B 72 0.184 1.666 -9.954 1.00 0.00 H new ATOM 0 HA ALA B 72 1.971 0.861 -7.754 1.00 0.00 H new ATOM 0 HB1 ALA B 72 3.847 1.953 -8.938 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.247 0.545 -9.847 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.810 2.190 -10.365 1.00 0.00 H new ATOM 459 N LYS B 73 0.118 3.217 -8.050 1.00 0.00 N ATOM 460 CA LYS B 73 -0.382 4.525 -7.656 1.00 0.00 C ATOM 461 C LYS B 73 0.094 4.899 -6.254 1.00 0.00 C ATOM 462 O LYS B 73 0.374 4.023 -5.435 1.00 0.00 O ATOM 463 CB LYS B 73 -1.912 4.513 -7.740 1.00 0.00 C ATOM 464 CG LYS B 73 -2.469 5.898 -8.076 1.00 0.00 C ATOM 465 CD LYS B 73 -2.230 6.226 -9.550 1.00 0.00 C ATOM 466 CE LYS B 73 -2.738 7.633 -9.857 1.00 0.00 C ATOM 467 NZ LYS B 73 -2.575 7.945 -11.290 1.00 0.00 N ATOM 0 H LYS B 73 -0.621 2.563 -8.309 1.00 0.00 H new ATOM 0 HA LYS B 73 0.011 5.283 -8.334 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.230 3.799 -8.499 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.326 4.174 -6.790 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -3.537 5.930 -7.858 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -1.993 6.651 -7.448 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -1.167 6.155 -9.780 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -2.741 5.499 -10.181 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -3.789 7.714 -9.579 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -2.192 8.361 -9.257 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -2.478 8.973 -11.413 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -1.724 7.471 -11.654 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -3.408 7.611 -11.815 1.00 0.00 H new ATOM 481 N SER B 74 0.183 6.203 -5.982 1.00 0.00 N ATOM 482 CA SER B 74 0.648 6.711 -4.700 1.00 0.00 C ATOM 483 C SER B 74 -0.184 7.909 -4.256 1.00 0.00 C ATOM 484 O SER B 74 0.178 9.057 -4.512 1.00 0.00 O ATOM 485 CB SER B 74 2.126 7.093 -4.791 1.00 0.00 C ATOM 486 OG SER B 74 2.909 5.956 -5.086 1.00 0.00 O ATOM 0 H SER B 74 -0.067 6.933 -6.649 1.00 0.00 H new ATOM 0 HA SER B 74 0.532 5.924 -3.955 1.00 0.00 H new ATOM 0 HB2 SER B 74 2.266 7.850 -5.563 1.00 0.00 H new ATOM 0 HB3 SER B 74 2.453 7.534 -3.849 1.00 0.00 H new ATOM 0 HG SER B 74 3.853 6.214 -5.143 1.00 0.00 H new ATOM 492 N PHE B 75 -1.304 7.632 -3.586 1.00 0.00 N ATOM 493 CA PHE B 75 -2.160 8.656 -3.007 1.00 0.00 C ATOM 494 C PHE B 75 -1.536 9.163 -1.713 1.00 0.00 C ATOM 495 O PHE B 75 -0.618 8.532 -1.190 1.00 0.00 O ATOM 496 CB PHE B 75 -3.541 8.057 -2.744 1.00 0.00 C ATOM 497 CG PHE B 75 -4.106 7.287 -3.919 1.00 0.00 C ATOM 498 CD1 PHE B 75 -3.758 5.940 -4.093 1.00 0.00 C ATOM 499 CD2 PHE B 75 -4.973 7.904 -4.833 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.277 5.212 -5.170 1.00 0.00 C ATOM 501 CE2 PHE B 75 -5.517 7.166 -5.892 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.169 5.821 -6.059 1.00 0.00 C ATOM 0 H PHE B 75 -1.641 6.682 -3.432 1.00 0.00 H new ATOM 0 HA PHE B 75 -2.264 9.496 -3.694 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -3.481 7.393 -1.882 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -4.231 8.859 -2.481 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.087 5.463 -3.394 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -5.221 8.949 -4.720 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -3.989 4.181 -5.314 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -6.205 7.635 -6.580 1.00 0.00 H new ATOM 0 HZ PHE B 75 -5.590 5.252 -6.875 1.00 0.00 H new ATOM 512 N VAL B 76 -2.015 10.290 -1.183 1.00 0.00 N ATOM 513 CA VAL B 76 -1.496 10.743 0.099 1.00 0.00 C ATOM 514 C VAL B 76 -2.594 11.394 0.926 1.00 0.00 C ATOM 515 O VAL B 76 -3.598 11.866 0.401 1.00 0.00 O ATOM 516 CB VAL B 76 -0.246 11.619 -0.103 1.00 0.00 C ATOM 517 CG1 VAL B 76 -0.353 12.512 -1.334 1.00 0.00 C ATOM 518 CG2 VAL B 76 0.088 12.479 1.117 1.00 0.00 C ATOM 0 H VAL B 76 -2.732 10.882 -1.604 1.00 0.00 H new ATOM 0 HA VAL B 76 -1.163 9.886 0.684 1.00 0.00 H new ATOM 0 HB VAL B 76 0.568 10.909 -0.252 1.00 0.00 H new ATOM 0 HG11 VAL B 76 0.554 13.109 -1.430 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -0.476 11.893 -2.223 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -1.213 13.173 -1.230 1.00 0.00 H new ATOM 0 HG21 VAL B 76 0.979 13.073 0.911 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -0.749 13.143 1.334 1.00 0.00 H new ATOM 0 HG23 VAL B 76 0.272 11.835 1.977 1.00 0.00 H new ATOM 528 N MET B 77 -2.378 11.407 2.239 1.00 0.00 N ATOM 529 CA MET B 77 -3.331 11.885 3.215 1.00 0.00 C ATOM 530 C MET B 77 -2.556 12.624 4.297 1.00 0.00 C ATOM 531 O MET B 77 -1.534 12.132 4.775 1.00 0.00 O ATOM 532 CB MET B 77 -4.067 10.658 3.762 1.00 0.00 C ATOM 533 CG MET B 77 -5.146 10.986 4.781 1.00 0.00 C ATOM 534 SD MET B 77 -6.323 12.244 4.241 1.00 0.00 S ATOM 535 CE MET B 77 -7.759 11.698 5.189 1.00 0.00 C ATOM 0 H MET B 77 -1.509 11.074 2.656 1.00 0.00 H new ATOM 0 HA MET B 77 -4.065 12.574 2.796 1.00 0.00 H new ATOM 0 HB2 MET B 77 -4.520 10.118 2.930 1.00 0.00 H new ATOM 0 HB3 MET B 77 -3.341 9.986 4.220 1.00 0.00 H new ATOM 0 HG2 MET B 77 -5.692 10.074 5.020 1.00 0.00 H new ATOM 0 HG3 MET B 77 -4.669 11.323 5.701 1.00 0.00 H new ATOM 0 HE1 MET B 77 -8.523 12.475 5.173 1.00 0.00 H new ATOM 0 HE2 MET B 77 -8.160 10.786 4.748 1.00 0.00 H new ATOM 0 HE3 MET B 77 -7.462 11.503 6.219 1.00 0.00 H new ATOM 545 N SER B 78 -3.040 13.803 4.680 1.00 0.00 N ATOM 546 CA SER B 78 -2.413 14.608 5.714 1.00 0.00 C ATOM 547 C SER B 78 -3.395 14.841 6.856 1.00 0.00 C ATOM 548 O SER B 78 -4.570 14.491 6.752 1.00 0.00 O ATOM 549 CB SER B 78 -1.902 15.921 5.116 1.00 0.00 C ATOM 550 OG SER B 78 -2.982 16.745 4.742 1.00 0.00 O ATOM 0 H SER B 78 -3.878 14.224 4.279 1.00 0.00 H new ATOM 0 HA SER B 78 -1.553 14.079 6.123 1.00 0.00 H new ATOM 0 HB2 SER B 78 -1.276 16.439 5.842 1.00 0.00 H new ATOM 0 HB3 SER B 78 -1.277 15.713 4.247 1.00 0.00 H new ATOM 0 HG SER B 78 -3.726 16.188 4.430 1.00 0.00 H new ATOM 556 N VAL B 79 -2.917 15.434 7.952 1.00 0.00 N ATOM 557 CA VAL B 79 -3.746 15.658 9.128 1.00 0.00 C ATOM 558 C VAL B 79 -3.346 16.953 9.818 1.00 0.00 C ATOM 559 O VAL B 79 -2.291 17.519 9.534 1.00 0.00 O ATOM 560 CB VAL B 79 -3.575 14.513 10.136 1.00 0.00 C ATOM 561 CG1 VAL B 79 -4.821 14.302 10.994 1.00 0.00 C ATOM 562 CG2 VAL B 79 -3.115 13.189 9.528 1.00 0.00 C ATOM 0 H VAL B 79 -1.957 15.767 8.045 1.00 0.00 H new ATOM 0 HA VAL B 79 -4.783 15.711 8.795 1.00 0.00 H new ATOM 0 HB VAL B 79 -2.760 14.850 10.777 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -4.649 13.481 11.690 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -5.036 15.213 11.553 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -5.668 14.061 10.352 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -3.022 12.440 10.315 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -3.846 12.853 8.792 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -2.149 13.328 9.043 1.00 0.00 H new ATOM 572 N VAL B 80 -4.203 17.415 10.730 1.00 0.00 N ATOM 573 CA VAL B 80 -3.918 18.516 11.631 1.00 0.00 C ATOM 574 C VAL B 80 -4.431 18.119 13.006 1.00 0.00 C ATOM 575 O VAL B 80 -5.640 18.049 13.229 1.00 0.00 O ATOM 576 CB VAL B 80 -4.555 19.821 11.149 1.00 0.00 C ATOM 577 CG1 VAL B 80 -4.275 20.936 12.157 1.00 0.00 C ATOM 578 CG2 VAL B 80 -3.978 20.244 9.799 1.00 0.00 C ATOM 0 H VAL B 80 -5.134 17.020 10.860 1.00 0.00 H new ATOM 0 HA VAL B 80 -2.845 18.705 11.667 1.00 0.00 H new ATOM 0 HB VAL B 80 -5.627 19.653 11.049 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -4.730 21.863 11.810 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -4.696 20.665 13.125 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -3.198 21.075 12.256 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -4.447 21.174 9.478 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -2.903 20.394 9.894 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -4.172 19.466 9.060 1.00 0.00 H new ATOM 588 N VAL B 81 -3.502 17.860 13.925 1.00 0.00 N ATOM 589 CA VAL B 81 -3.820 17.358 15.255 1.00 0.00 C ATOM 590 C VAL B 81 -3.149 18.232 16.310 1.00 0.00 C ATOM 591 O VAL B 81 -1.940 18.443 16.258 1.00 0.00 O ATOM 592 CB VAL B 81 -3.343 15.906 15.385 1.00 0.00 C ATOM 593 CG1 VAL B 81 -3.838 15.305 16.699 1.00 0.00 C ATOM 594 CG2 VAL B 81 -3.857 15.050 14.229 1.00 0.00 C ATOM 0 H VAL B 81 -2.504 17.994 13.764 1.00 0.00 H new ATOM 0 HA VAL B 81 -4.899 17.390 15.407 1.00 0.00 H new ATOM 0 HB VAL B 81 -2.253 15.914 15.364 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -3.493 14.274 16.780 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -3.447 15.885 17.535 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -4.928 15.326 16.721 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -3.503 14.026 14.349 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -4.947 15.059 14.226 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -3.489 15.453 13.286 1.00 0.00 H new ATOM 604 N ASP B 82 -3.934 18.739 17.269 1.00 0.00 N ATOM 605 CA ASP B 82 -3.466 19.620 18.337 1.00 0.00 C ATOM 606 C ASP B 82 -2.789 20.894 17.811 1.00 0.00 C ATOM 607 O ASP B 82 -2.220 21.661 18.584 1.00 0.00 O ATOM 608 CB ASP B 82 -2.565 18.826 19.287 1.00 0.00 C ATOM 609 CG ASP B 82 -2.237 19.606 20.561 1.00 0.00 C ATOM 610 OD1 ASP B 82 -3.197 20.025 21.246 1.00 0.00 O ATOM 611 OD2 ASP B 82 -1.029 19.776 20.838 1.00 0.00 O ATOM 0 H ASP B 82 -4.933 18.542 17.322 1.00 0.00 H new ATOM 0 HA ASP B 82 -4.334 19.977 18.891 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -3.056 17.890 19.553 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -1.639 18.566 18.774 1.00 0.00 H new ATOM 616 N GLY B 83 -2.848 21.125 16.495 1.00 0.00 N ATOM 617 CA GLY B 83 -2.248 22.282 15.843 1.00 0.00 C ATOM 618 C GLY B 83 -1.039 21.890 15.002 1.00 0.00 C ATOM 619 O GLY B 83 -0.566 22.689 14.194 1.00 0.00 O ATOM 0 H GLY B 83 -3.324 20.498 15.846 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -2.990 22.768 15.210 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -1.947 23.009 16.597 1.00 0.00 H new ATOM 623 N GLN B 84 -0.536 20.667 15.184 1.00 0.00 N ATOM 624 CA GLN B 84 0.566 20.150 14.396 1.00 0.00 C ATOM 625 C GLN B 84 0.040 19.678 13.042 1.00 0.00 C ATOM 626 O GLN B 84 -1.168 19.671 12.815 1.00 0.00 O ATOM 627 CB GLN B 84 1.230 18.994 15.149 1.00 0.00 C ATOM 628 CG GLN B 84 1.835 19.498 16.457 1.00 0.00 C ATOM 629 CD GLN B 84 2.566 18.395 17.210 1.00 0.00 C ATOM 630 OE1 GLN B 84 3.401 17.694 16.646 1.00 0.00 O ATOM 631 NE2 GLN B 84 2.259 18.230 18.495 1.00 0.00 N ATOM 0 H GLN B 84 -0.887 20.013 15.884 1.00 0.00 H new ATOM 0 HA GLN B 84 1.307 20.932 14.232 1.00 0.00 H new ATOM 0 HB2 GLN B 84 0.496 18.215 15.355 1.00 0.00 H new ATOM 0 HB3 GLN B 84 2.006 18.545 14.530 1.00 0.00 H new ATOM 0 HG2 GLN B 84 2.527 20.313 16.246 1.00 0.00 H new ATOM 0 HG3 GLN B 84 1.045 19.906 17.088 1.00 0.00 H new ATOM 0 HE21 GLN B 84 1.560 18.830 18.933 1.00 0.00 H new ATOM 0 HE22 GLN B 84 2.723 17.504 19.041 1.00 0.00 H new ATOM 640 N PHE B 85 0.941 19.281 12.143 1.00 0.00 N ATOM 641 CA PHE B 85 0.568 18.790 10.824 1.00 0.00 C ATOM 642 C PHE B 85 1.346 17.517 10.512 1.00 0.00 C ATOM 643 O PHE B 85 2.499 17.374 10.922 1.00 0.00 O ATOM 644 CB PHE B 85 0.847 19.875 9.783 1.00 0.00 C ATOM 645 CG PHE B 85 0.683 19.410 8.351 1.00 0.00 C ATOM 646 CD1 PHE B 85 -0.577 19.437 7.739 1.00 0.00 C ATOM 647 CD2 PHE B 85 1.798 18.949 7.634 1.00 0.00 C ATOM 648 CE1 PHE B 85 -0.721 19.001 6.415 1.00 0.00 C ATOM 649 CE2 PHE B 85 1.654 18.516 6.310 1.00 0.00 C ATOM 650 CZ PHE B 85 0.392 18.542 5.698 1.00 0.00 C ATOM 0 H PHE B 85 1.947 19.292 12.312 1.00 0.00 H new ATOM 0 HA PHE B 85 -0.496 18.553 10.801 1.00 0.00 H new ATOM 0 HB2 PHE B 85 0.176 20.716 9.960 1.00 0.00 H new ATOM 0 HB3 PHE B 85 1.864 20.244 9.921 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -1.437 19.794 8.287 1.00 0.00 H new ATOM 0 HD2 PHE B 85 2.770 18.928 8.105 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -1.693 19.019 5.945 1.00 0.00 H new ATOM 0 HE2 PHE B 85 2.514 18.162 5.761 1.00 0.00 H new ATOM 0 HZ PHE B 85 0.279 18.209 4.677 1.00 0.00 H new ATOM 660 N PHE B 86 0.712 16.595 9.783 1.00 0.00 N ATOM 661 CA PHE B 86 1.314 15.315 9.435 1.00 0.00 C ATOM 662 C PHE B 86 0.955 14.914 8.011 1.00 0.00 C ATOM 663 O PHE B 86 0.033 15.471 7.421 1.00 0.00 O ATOM 664 CB PHE B 86 0.833 14.257 10.429 1.00 0.00 C ATOM 665 CG PHE B 86 1.237 14.587 11.844 1.00 0.00 C ATOM 666 CD1 PHE B 86 0.428 15.410 12.642 1.00 0.00 C ATOM 667 CD2 PHE B 86 2.435 14.073 12.353 1.00 0.00 C ATOM 668 CE1 PHE B 86 0.836 15.748 13.940 1.00 0.00 C ATOM 669 CE2 PHE B 86 2.836 14.399 13.652 1.00 0.00 C ATOM 670 CZ PHE B 86 2.042 15.241 14.446 1.00 0.00 C ATOM 0 H PHE B 86 -0.233 16.719 9.420 1.00 0.00 H new ATOM 0 HA PHE B 86 2.399 15.401 9.487 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -0.252 14.173 10.372 1.00 0.00 H new ATOM 0 HB3 PHE B 86 1.243 13.286 10.152 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -0.509 15.783 12.256 1.00 0.00 H new ATOM 0 HD2 PHE B 86 3.048 13.426 11.744 1.00 0.00 H new ATOM 0 HE1 PHE B 86 0.224 16.397 14.549 1.00 0.00 H new ATOM 0 HE2 PHE B 86 3.760 14.002 14.046 1.00 0.00 H new ATOM 0 HZ PHE B 86 2.359 15.498 15.446 1.00 0.00 H new ATOM 680 N GLU B 87 1.686 13.942 7.459 1.00 0.00 N ATOM 681 CA GLU B 87 1.468 13.453 6.108 1.00 0.00 C ATOM 682 C GLU B 87 1.783 11.958 6.045 1.00 0.00 C ATOM 683 O GLU B 87 2.481 11.429 6.910 1.00 0.00 O ATOM 684 CB GLU B 87 2.350 14.261 5.151 1.00 0.00 C ATOM 685 CG GLU B 87 2.045 13.955 3.684 1.00 0.00 C ATOM 686 CD GLU B 87 2.851 14.869 2.763 1.00 0.00 C ATOM 687 OE1 GLU B 87 4.027 14.532 2.499 1.00 0.00 O ATOM 688 OE2 GLU B 87 2.286 15.898 2.331 1.00 0.00 O ATOM 0 H GLU B 87 2.450 13.473 7.946 1.00 0.00 H new ATOM 0 HA GLU B 87 0.426 13.580 5.813 1.00 0.00 H new ATOM 0 HB2 GLU B 87 2.203 15.325 5.336 1.00 0.00 H new ATOM 0 HB3 GLU B 87 3.398 14.043 5.355 1.00 0.00 H new ATOM 0 HG2 GLU B 87 2.281 12.913 3.468 1.00 0.00 H new ATOM 0 HG3 GLU B 87 0.980 14.087 3.494 1.00 0.00 H new ATOM 695 N GLY B 88 1.270 11.273 5.021 1.00 0.00 N ATOM 696 CA GLY B 88 1.474 9.846 4.845 1.00 0.00 C ATOM 697 C GLY B 88 0.931 9.386 3.498 1.00 0.00 C ATOM 698 O GLY B 88 -0.282 9.323 3.315 1.00 0.00 O ATOM 0 H GLY B 88 0.700 11.700 4.291 1.00 0.00 H new ATOM 0 HA2 GLY B 88 2.537 9.615 4.912 1.00 0.00 H new ATOM 0 HA3 GLY B 88 0.978 9.301 5.648 1.00 0.00 H new ATOM 702 N SER B 89 1.815 9.065 2.548 1.00 0.00 N ATOM 703 CA SER B 89 1.397 8.531 1.260 1.00 0.00 C ATOM 704 C SER B 89 1.191 7.021 1.352 1.00 0.00 C ATOM 705 O SER B 89 1.647 6.384 2.302 1.00 0.00 O ATOM 706 CB SER B 89 2.430 8.880 0.186 1.00 0.00 C ATOM 707 OG SER B 89 3.688 8.332 0.519 1.00 0.00 O ATOM 0 H SER B 89 2.824 9.168 2.653 1.00 0.00 H new ATOM 0 HA SER B 89 0.446 8.984 0.980 1.00 0.00 H new ATOM 0 HB2 SER B 89 2.103 8.497 -0.781 1.00 0.00 H new ATOM 0 HB3 SER B 89 2.512 9.963 0.089 1.00 0.00 H new ATOM 0 HG SER B 89 4.339 8.561 -0.177 1.00 0.00 H new ATOM 713 N GLY B 90 0.505 6.442 0.364 1.00 0.00 N ATOM 714 CA GLY B 90 0.238 5.013 0.337 1.00 0.00 C ATOM 715 C GLY B 90 -0.312 4.572 -1.014 1.00 0.00 C ATOM 716 O GLY B 90 -0.685 5.404 -1.840 1.00 0.00 O ATOM 0 H GLY B 90 0.123 6.952 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY B 90 1.156 4.466 0.553 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.476 4.760 1.121 1.00 0.00 H new ATOM 720 N ARG B 91 -0.364 3.255 -1.242 1.00 0.00 N ATOM 721 CA ARG B 91 -0.874 2.701 -2.492 1.00 0.00 C ATOM 722 C ARG B 91 -2.387 2.881 -2.610 1.00 0.00 C ATOM 723 O ARG B 91 -2.942 2.696 -3.689 1.00 0.00 O ATOM 724 CB ARG B 91 -0.494 1.222 -2.599 1.00 0.00 C ATOM 725 CG ARG B 91 -1.288 0.376 -1.602 1.00 0.00 C ATOM 726 CD ARG B 91 -0.749 -1.051 -1.571 1.00 0.00 C ATOM 727 NE ARG B 91 -1.701 -1.943 -0.901 1.00 0.00 N ATOM 728 CZ ARG B 91 -1.377 -2.954 -0.092 1.00 0.00 C ATOM 729 NH1 ARG B 91 -0.104 -3.243 0.173 1.00 0.00 N ATOM 730 NH2 ARG B 91 -2.341 -3.687 0.461 1.00 0.00 N ATOM 0 H ARG B 91 -0.056 2.553 -0.570 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.417 3.247 -3.318 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -0.682 0.867 -3.612 1.00 0.00 H new ATOM 0 HB3 ARG B 91 0.573 1.103 -2.413 1.00 0.00 H new ATOM 0 HG2 ARG B 91 -1.224 0.818 -0.608 1.00 0.00 H new ATOM 0 HG3 ARG B 91 -2.342 0.368 -1.880 1.00 0.00 H new ATOM 0 HD2 ARG B 91 -0.567 -1.400 -2.588 1.00 0.00 H new ATOM 0 HD3 ARG B 91 0.208 -1.074 -1.050 1.00 0.00 H new ATOM 0 HE ARG B 91 -2.694 -1.777 -1.067 1.00 0.00 H new ATOM 0 HH11 ARG B 91 0.643 -2.688 -0.245 1.00 0.00 H new ATOM 0 HH12 ARG B 91 0.124 -4.020 0.794 1.00 0.00 H new ATOM 0 HH21 ARG B 91 -3.319 -3.474 0.265 1.00 0.00 H new ATOM 0 HH22 ARG B 91 -2.101 -4.461 1.080 1.00 0.00 H new ATOM 744 N ASN B 92 -3.045 3.239 -1.504 1.00 0.00 N ATOM 745 CA ASN B 92 -4.470 3.519 -1.451 1.00 0.00 C ATOM 746 C ASN B 92 -4.736 4.578 -0.382 1.00 0.00 C ATOM 747 O ASN B 92 -3.912 4.787 0.508 1.00 0.00 O ATOM 748 CB ASN B 92 -5.250 2.227 -1.173 1.00 0.00 C ATOM 749 CG ASN B 92 -4.800 1.508 0.090 1.00 0.00 C ATOM 750 OD1 ASN B 92 -3.632 1.166 0.244 1.00 0.00 O ATOM 751 ND2 ASN B 92 -5.727 1.269 1.014 1.00 0.00 N ATOM 0 H ASN B 92 -2.583 3.343 -0.601 1.00 0.00 H new ATOM 0 HA ASN B 92 -4.809 3.907 -2.411 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.311 2.463 -1.089 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.139 1.555 -2.024 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -5.474 0.790 1.878 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -6.691 1.565 0.858 1.00 0.00 H new ATOM 758 N LYS B 93 -5.887 5.250 -0.466 1.00 0.00 N ATOM 759 CA LYS B 93 -6.223 6.352 0.432 1.00 0.00 C ATOM 760 C LYS B 93 -6.397 5.909 1.885 1.00 0.00 C ATOM 761 O LYS B 93 -6.138 6.697 2.796 1.00 0.00 O ATOM 762 CB LYS B 93 -7.476 7.067 -0.086 1.00 0.00 C ATOM 763 CG LYS B 93 -8.640 6.102 -0.328 1.00 0.00 C ATOM 764 CD LYS B 93 -9.831 6.858 -0.913 1.00 0.00 C ATOM 765 CE LYS B 93 -10.854 5.855 -1.448 1.00 0.00 C ATOM 766 NZ LYS B 93 -12.079 6.533 -1.911 1.00 0.00 N ATOM 0 H LYS B 93 -6.609 5.045 -1.157 1.00 0.00 H new ATOM 0 HA LYS B 93 -5.382 7.045 0.435 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -7.781 7.827 0.633 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -7.238 7.585 -1.015 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -8.331 5.310 -1.010 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -8.927 5.623 0.608 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -10.287 7.488 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -9.499 7.518 -1.714 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -10.416 5.290 -2.270 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -11.106 5.138 -0.667 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -12.753 5.826 -2.268 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -12.509 7.052 -1.119 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -11.840 7.199 -2.673 1.00 0.00 H new ATOM 780 N LYS B 94 -6.829 4.666 2.123 1.00 0.00 N ATOM 781 CA LYS B 94 -7.009 4.173 3.486 1.00 0.00 C ATOM 782 C LYS B 94 -5.656 3.952 4.155 1.00 0.00 C ATOM 783 O LYS B 94 -5.512 4.176 5.355 1.00 0.00 O ATOM 784 CB LYS B 94 -7.812 2.868 3.480 1.00 0.00 C ATOM 785 CG LYS B 94 -9.146 3.057 2.752 1.00 0.00 C ATOM 786 CD LYS B 94 -10.031 1.810 2.834 1.00 0.00 C ATOM 787 CE LYS B 94 -10.525 1.595 4.264 1.00 0.00 C ATOM 788 NZ LYS B 94 -11.635 0.627 4.312 1.00 0.00 N ATOM 0 H LYS B 94 -7.058 3.990 1.394 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.562 4.922 4.053 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -7.235 2.082 2.993 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -7.994 2.542 4.504 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -9.676 3.906 3.183 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -8.956 3.298 1.706 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -10.882 1.917 2.161 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -9.470 0.937 2.502 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -9.703 1.238 4.884 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -10.852 2.546 4.684 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -11.946 0.504 5.297 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -12.428 0.980 3.739 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -11.315 -0.287 3.934 1.00 0.00 H new ATOM 802 N LEU B 95 -4.663 3.512 3.375 1.00 0.00 N ATOM 803 CA LEU B 95 -3.322 3.268 3.878 1.00 0.00 C ATOM 804 C LEU B 95 -2.625 4.602 4.137 1.00 0.00 C ATOM 805 O LEU B 95 -1.892 4.742 5.112 1.00 0.00 O ATOM 806 CB LEU B 95 -2.584 2.405 2.846 1.00 0.00 C ATOM 807 CG LEU B 95 -1.258 1.781 3.297 1.00 0.00 C ATOM 808 CD1 LEU B 95 -0.078 2.743 3.198 1.00 0.00 C ATOM 809 CD2 LEU B 95 -1.354 1.217 4.712 1.00 0.00 C ATOM 0 H LEU B 95 -4.774 3.318 2.380 1.00 0.00 H new ATOM 0 HA LEU B 95 -3.338 2.733 4.827 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -3.251 1.601 2.535 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.390 3.017 1.965 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.069 0.963 2.602 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.830 2.241 3.532 1.00 0.00 H new ATOM 0 HD12 LEU B 95 0.044 3.064 2.163 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.264 3.613 3.828 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -0.395 0.783 4.997 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -1.611 2.017 5.406 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -2.125 0.447 4.745 1.00 0.00 H new ATOM 821 N ALA B 96 -2.859 5.583 3.261 1.00 0.00 N ATOM 822 CA ALA B 96 -2.336 6.927 3.439 1.00 0.00 C ATOM 823 C ALA B 96 -2.737 7.479 4.810 1.00 0.00 C ATOM 824 O ALA B 96 -1.891 7.995 5.541 1.00 0.00 O ATOM 825 CB ALA B 96 -2.849 7.832 2.314 1.00 0.00 C ATOM 0 H ALA B 96 -3.415 5.462 2.414 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.247 6.897 3.395 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.456 8.839 2.449 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.519 7.440 1.352 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -3.938 7.862 2.339 1.00 0.00 H new ATOM 831 N LYS B 97 -4.024 7.374 5.170 1.00 0.00 N ATOM 832 CA LYS B 97 -4.494 7.851 6.465 1.00 0.00 C ATOM 833 C LYS B 97 -3.839 7.073 7.599 1.00 0.00 C ATOM 834 O LYS B 97 -3.491 7.667 8.612 1.00 0.00 O ATOM 835 CB LYS B 97 -6.014 7.730 6.549 1.00 0.00 C ATOM 836 CG LYS B 97 -6.557 8.585 7.696 1.00 0.00 C ATOM 837 CD LYS B 97 -8.017 8.219 7.958 1.00 0.00 C ATOM 838 CE LYS B 97 -8.600 9.051 9.099 1.00 0.00 C ATOM 839 NZ LYS B 97 -8.948 10.414 8.660 1.00 0.00 N ATOM 0 H LYS B 97 -4.750 6.964 4.582 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.216 8.900 6.567 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.463 8.047 5.607 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.294 6.688 6.701 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -5.964 8.424 8.596 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -6.476 9.643 7.445 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -8.603 8.378 7.053 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.091 7.159 8.203 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -9.489 8.557 9.491 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -7.879 9.105 9.915 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -9.871 10.682 9.057 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -8.222 11.081 8.991 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -8.997 10.442 7.622 1.00 0.00 H new ATOM 853 N ALA B 98 -3.667 5.758 7.446 1.00 0.00 N ATOM 854 CA ALA B 98 -3.079 4.946 8.499 1.00 0.00 C ATOM 855 C ALA B 98 -1.641 5.383 8.779 1.00 0.00 C ATOM 856 O ALA B 98 -1.204 5.379 9.927 1.00 0.00 O ATOM 857 CB ALA B 98 -3.125 3.477 8.078 1.00 0.00 C ATOM 0 H ALA B 98 -3.927 5.241 6.606 1.00 0.00 H new ATOM 0 HA ALA B 98 -3.649 5.077 9.419 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -2.686 2.860 8.862 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.160 3.177 7.917 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -2.561 3.345 7.154 1.00 0.00 H new ATOM 863 N ARG B 99 -0.907 5.761 7.730 1.00 0.00 N ATOM 864 CA ARG B 99 0.476 6.195 7.847 1.00 0.00 C ATOM 865 C ARG B 99 0.566 7.542 8.562 1.00 0.00 C ATOM 866 O ARG B 99 1.312 7.681 9.529 1.00 0.00 O ATOM 867 CB ARG B 99 1.069 6.265 6.442 1.00 0.00 C ATOM 868 CG ARG B 99 2.575 6.507 6.495 1.00 0.00 C ATOM 869 CD ARG B 99 3.115 6.437 5.071 1.00 0.00 C ATOM 870 NE ARG B 99 4.564 6.658 5.030 1.00 0.00 N ATOM 871 CZ ARG B 99 5.265 6.712 3.895 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.657 6.567 2.718 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.580 6.911 3.932 1.00 0.00 N ATOM 0 H ARG B 99 -1.262 5.773 6.774 1.00 0.00 H new ATOM 0 HA ARG B 99 1.044 5.485 8.448 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.865 5.335 5.911 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.588 7.066 5.880 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.789 7.481 6.936 1.00 0.00 H new ATOM 0 HG3 ARG B 99 3.059 5.759 7.123 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.883 5.463 4.641 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.615 7.184 4.455 1.00 0.00 H new ATOM 0 HE ARG B 99 5.061 6.776 5.913 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.649 6.414 2.680 1.00 0.00 H new ATOM 0 HH12 ARG B 99 5.199 6.609 1.855 1.00 0.00 H new ATOM 0 HH21 ARG B 99 7.054 7.023 4.828 1.00 0.00 H new ATOM 0 HH22 ARG B 99 7.114 6.952 3.064 1.00 0.00 H new ATOM 887 N ALA B 100 -0.192 8.533 8.088 1.00 0.00 N ATOM 888 CA ALA B 100 -0.202 9.862 8.675 1.00 0.00 C ATOM 889 C ALA B 100 -0.801 9.850 10.082 1.00 0.00 C ATOM 890 O ALA B 100 -0.393 10.638 10.931 1.00 0.00 O ATOM 891 CB ALA B 100 -1.016 10.785 7.770 1.00 0.00 C ATOM 0 H ALA B 100 -0.814 8.430 7.286 1.00 0.00 H new ATOM 0 HA ALA B 100 0.825 10.218 8.760 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -1.034 11.788 8.196 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -0.560 10.819 6.780 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -2.035 10.407 7.687 1.00 0.00 H new ATOM 897 N ALA B 101 -1.766 8.961 10.334 1.00 0.00 N ATOM 898 CA ALA B 101 -2.414 8.853 11.629 1.00 0.00 C ATOM 899 C ALA B 101 -1.475 8.217 12.653 1.00 0.00 C ATOM 900 O ALA B 101 -1.454 8.626 13.810 1.00 0.00 O ATOM 901 CB ALA B 101 -3.689 8.027 11.472 1.00 0.00 C ATOM 0 H ALA B 101 -2.115 8.299 9.641 1.00 0.00 H new ATOM 0 HA ALA B 101 -2.669 9.848 11.995 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -4.186 7.938 12.438 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -4.356 8.519 10.764 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -3.436 7.034 11.101 1.00 0.00 H new ATOM 907 N GLN B 102 -0.691 7.218 12.239 1.00 0.00 N ATOM 908 CA GLN B 102 0.300 6.613 13.116 1.00 0.00 C ATOM 909 C GLN B 102 1.384 7.637 13.446 1.00 0.00 C ATOM 910 O GLN B 102 1.902 7.642 14.561 1.00 0.00 O ATOM 911 CB GLN B 102 0.862 5.365 12.425 1.00 0.00 C ATOM 912 CG GLN B 102 2.115 4.792 13.099 1.00 0.00 C ATOM 913 CD GLN B 102 3.386 5.534 12.698 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.636 5.767 11.518 1.00 0.00 O ATOM 915 NE2 GLN B 102 4.204 5.914 13.676 1.00 0.00 N ATOM 0 H GLN B 102 -0.727 6.815 11.302 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.146 6.305 14.062 1.00 0.00 H new ATOM 0 HB2 GLN B 102 0.090 4.596 12.402 1.00 0.00 H new ATOM 0 HB3 GLN B 102 1.098 5.610 11.390 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.996 4.841 14.181 1.00 0.00 H new ATOM 0 HG3 GLN B 102 2.215 3.739 12.837 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.969 5.706 14.647 1.00 0.00 H new ATOM 0 HE22 GLN B 102 5.066 6.413 13.455 1.00 0.00 H new ATOM 924 N SER B 103 1.733 8.505 12.489 1.00 0.00 N ATOM 925 CA SER B 103 2.691 9.569 12.752 1.00 0.00 C ATOM 926 C SER B 103 2.089 10.569 13.734 1.00 0.00 C ATOM 927 O SER B 103 2.757 11.006 14.670 1.00 0.00 O ATOM 928 CB SER B 103 3.061 10.284 11.453 1.00 0.00 C ATOM 929 OG SER B 103 3.693 9.384 10.567 1.00 0.00 O ATOM 0 H SER B 103 1.367 8.487 11.537 1.00 0.00 H new ATOM 0 HA SER B 103 3.592 9.133 13.182 1.00 0.00 H new ATOM 0 HB2 SER B 103 2.166 10.696 10.988 1.00 0.00 H new ATOM 0 HB3 SER B 103 3.724 11.122 11.666 1.00 0.00 H new ATOM 0 HG SER B 103 3.023 8.786 10.175 1.00 0.00 H new ATOM 935 N ALA B 104 0.821 10.930 13.517 1.00 0.00 N ATOM 936 CA ALA B 104 0.119 11.858 14.384 1.00 0.00 C ATOM 937 C ALA B 104 0.057 11.322 15.816 1.00 0.00 C ATOM 938 O ALA B 104 0.049 12.100 16.768 1.00 0.00 O ATOM 939 CB ALA B 104 -1.285 12.094 13.832 1.00 0.00 C ATOM 0 H ALA B 104 0.262 10.585 12.737 1.00 0.00 H new ATOM 0 HA ALA B 104 0.659 12.805 14.410 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -1.818 12.791 14.479 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -1.216 12.512 12.828 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -1.825 11.148 13.795 1.00 0.00 H new ATOM 945 N LEU B 105 0.015 9.992 15.971 1.00 0.00 N ATOM 946 CA LEU B 105 -0.020 9.356 17.277 1.00 0.00 C ATOM 947 C LEU B 105 1.326 9.536 17.976 1.00 0.00 C ATOM 948 O LEU B 105 1.410 10.199 19.006 1.00 0.00 O ATOM 949 CB LEU B 105 -0.386 7.869 17.116 1.00 0.00 C ATOM 950 CG LEU B 105 -0.916 7.197 18.395 1.00 0.00 C ATOM 951 CD1 LEU B 105 0.144 7.079 19.487 1.00 0.00 C ATOM 952 CD2 LEU B 105 -2.123 7.947 18.932 1.00 0.00 C ATOM 0 H LEU B 105 0.005 9.335 15.191 1.00 0.00 H new ATOM 0 HA LEU B 105 -0.782 9.824 17.900 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -1.140 7.777 16.334 1.00 0.00 H new ATOM 0 HB3 LEU B 105 0.496 7.326 16.775 1.00 0.00 H new ATOM 0 HG LEU B 105 -1.206 6.185 18.113 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -0.289 6.597 20.364 1.00 0.00 H new ATOM 0 HD12 LEU B 105 0.979 6.482 19.120 1.00 0.00 H new ATOM 0 HD13 LEU B 105 0.500 8.073 19.758 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -2.483 7.457 19.836 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -1.840 8.974 19.164 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -2.913 7.950 18.181 1.00 0.00 H new ATOM 964 N ALA B 106 2.385 8.945 17.416 1.00 0.00 N ATOM 965 CA ALA B 106 3.693 8.915 18.051 1.00 0.00 C ATOM 966 C ALA B 106 4.284 10.307 18.306 1.00 0.00 C ATOM 967 O ALA B 106 5.223 10.432 19.088 1.00 0.00 O ATOM 968 CB ALA B 106 4.638 8.088 17.180 1.00 0.00 C ATOM 0 H ALA B 106 2.354 8.476 16.511 1.00 0.00 H new ATOM 0 HA ALA B 106 3.571 8.462 19.035 1.00 0.00 H new ATOM 0 HB1 ALA B 106 5.624 8.056 17.643 1.00 0.00 H new ATOM 0 HB2 ALA B 106 4.249 7.074 17.082 1.00 0.00 H new ATOM 0 HB3 ALA B 106 4.715 8.544 16.193 1.00 0.00 H new ATOM 974 N THR B 107 3.756 11.356 17.664 1.00 0.00 N ATOM 975 CA THR B 107 4.254 12.705 17.901 1.00 0.00 C ATOM 976 C THR B 107 3.408 13.449 18.930 1.00 0.00 C ATOM 977 O THR B 107 3.919 13.818 19.986 1.00 0.00 O ATOM 978 CB THR B 107 4.323 13.483 16.589 1.00 0.00 C ATOM 979 OG1 THR B 107 5.132 12.782 15.669 1.00 0.00 O ATOM 980 CG2 THR B 107 4.945 14.857 16.829 1.00 0.00 C ATOM 0 H THR B 107 2.995 11.294 16.987 1.00 0.00 H new ATOM 0 HA THR B 107 5.260 12.620 18.312 1.00 0.00 H new ATOM 0 HB THR B 107 3.313 13.598 16.195 1.00 0.00 H new ATOM 0 HG1 THR B 107 4.589 12.118 15.195 1.00 0.00 H new ATOM 0 HG21 THR B 107 4.990 15.405 15.888 1.00 0.00 H new ATOM 0 HG22 THR B 107 4.337 15.412 17.543 1.00 0.00 H new ATOM 0 HG23 THR B 107 5.952 14.736 17.227 1.00 0.00 H new ATOM 988 N VAL B 108 2.123 13.675 18.640 1.00 0.00 N ATOM 989 CA VAL B 108 1.272 14.494 19.499 1.00 0.00 C ATOM 990 C VAL B 108 1.090 13.866 20.878 1.00 0.00 C ATOM 991 O VAL B 108 0.921 14.578 21.866 1.00 0.00 O ATOM 992 CB VAL B 108 -0.092 14.700 18.829 1.00 0.00 C ATOM 993 CG1 VAL B 108 -0.979 15.614 19.675 1.00 0.00 C ATOM 994 CG2 VAL B 108 0.084 15.345 17.455 1.00 0.00 C ATOM 0 H VAL B 108 1.652 13.301 17.816 1.00 0.00 H new ATOM 0 HA VAL B 108 1.762 15.458 19.639 1.00 0.00 H new ATOM 0 HB VAL B 108 -0.561 13.721 18.728 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -1.941 15.746 19.181 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -1.134 15.165 20.656 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -0.495 16.584 19.792 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -0.892 15.485 16.991 1.00 0.00 H new ATOM 0 HG22 VAL B 108 0.575 16.312 17.567 1.00 0.00 H new ATOM 0 HG23 VAL B 108 0.695 14.699 16.825 1.00 0.00 H new ATOM 1004 N PHE B 109 1.121 12.533 20.956 1.00 0.00 N ATOM 1005 CA PHE B 109 0.907 11.826 22.208 1.00 0.00 C ATOM 1006 C PHE B 109 2.217 11.594 22.957 1.00 0.00 C ATOM 1007 O PHE B 109 2.190 11.086 24.075 1.00 0.00 O ATOM 1008 CB PHE B 109 0.234 10.487 21.930 1.00 0.00 C ATOM 1009 CG PHE B 109 -1.167 10.620 21.379 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -1.403 11.163 20.106 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -2.250 10.195 22.156 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -2.710 11.250 19.607 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -3.551 10.337 21.679 1.00 0.00 C ATOM 1014 CZ PHE B 109 -3.787 10.808 20.385 1.00 0.00 C ATOM 0 H PHE B 109 1.294 11.924 20.157 1.00 0.00 H new ATOM 0 HA PHE B 109 0.266 12.444 22.837 1.00 0.00 H new ATOM 0 HB2 PHE B 109 0.842 9.923 21.223 1.00 0.00 H new ATOM 0 HB3 PHE B 109 0.200 9.908 22.853 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -0.575 11.515 19.509 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -2.077 9.756 23.127 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -2.886 11.658 18.623 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -4.385 10.081 22.315 1.00 0.00 H new ATOM 0 HZ PHE B 109 -4.791 10.831 19.988 1.00 0.00 H new ATOM 1024 N ASN B 110 3.356 11.959 22.355 1.00 0.00 N ATOM 1025 CA ASN B 110 4.679 11.752 22.930 1.00 0.00 C ATOM 1026 C ASN B 110 4.976 10.271 23.199 1.00 0.00 C ATOM 1027 O ASN B 110 5.880 9.951 23.970 1.00 0.00 O ATOM 1028 CB ASN B 110 4.842 12.608 24.187 1.00 0.00 C ATOM 1029 CG ASN B 110 4.746 14.100 23.891 1.00 0.00 C ATOM 1030 OD1 ASN B 110 3.570 14.570 23.482 1.00 0.00 O flip ATOM 1031 ND2 ASN B 110 5.725 14.828 24.027 1.00 0.00 N flip ATOM 0 H ASN B 110 3.378 12.413 21.442 1.00 0.00 H new ATOM 0 HA ASN B 110 5.419 12.073 22.196 1.00 0.00 H new ATOM 0 HB2 ASN B 110 4.075 12.334 24.912 1.00 0.00 H new ATOM 0 HB3 ASN B 110 5.807 12.393 24.647 1.00 0.00 H new ATOM 0 HD21 ASN B 110 6.612 14.436 24.342 1.00 0.00 H new ATOM 0 HD22 ASN B 110 5.651 15.825 23.825 1.00 0.00 H new ATOM 1038 N LEU B 111 4.222 9.368 22.565 1.00 0.00 N ATOM 1039 CA LEU B 111 4.348 7.929 22.752 1.00 0.00 C ATOM 1040 C LEU B 111 4.775 7.256 21.448 1.00 0.00 C ATOM 1041 O LEU B 111 5.246 7.923 20.529 1.00 0.00 O ATOM 1042 CB LEU B 111 3.021 7.378 23.289 1.00 0.00 C ATOM 1043 CG LEU B 111 2.748 7.867 24.716 1.00 0.00 C ATOM 1044 CD1 LEU B 111 1.290 7.583 25.071 1.00 0.00 C ATOM 1045 CD2 LEU B 111 3.648 7.140 25.714 1.00 0.00 C ATOM 0 H LEU B 111 3.496 9.626 21.897 1.00 0.00 H new ATOM 0 HA LEU B 111 5.126 7.711 23.483 1.00 0.00 H new ATOM 0 HB2 LEU B 111 2.206 7.687 22.635 1.00 0.00 H new ATOM 0 HB3 LEU B 111 3.045 6.288 23.275 1.00 0.00 H new ATOM 0 HG LEU B 111 2.953 8.937 24.765 1.00 0.00 H new ATOM 0 HD11 LEU B 111 1.089 7.928 26.085 1.00 0.00 H new ATOM 0 HD12 LEU B 111 0.637 8.107 24.373 1.00 0.00 H new ATOM 0 HD13 LEU B 111 1.103 6.511 25.009 1.00 0.00 H new ATOM 0 HD21 LEU B 111 3.440 7.500 26.721 1.00 0.00 H new ATOM 0 HD22 LEU B 111 3.455 6.068 25.665 1.00 0.00 H new ATOM 0 HD23 LEU B 111 4.693 7.332 25.469 1.00 0.00 H new ATOM 1057 N HIS B 112 4.614 5.934 21.363 1.00 0.00 N ATOM 1058 CA HIS B 112 4.939 5.168 20.170 1.00 0.00 C ATOM 1059 C HIS B 112 3.745 4.294 19.785 1.00 0.00 C ATOM 1060 O HIS B 112 2.788 4.182 20.552 1.00 0.00 O ATOM 1061 CB HIS B 112 6.203 4.349 20.430 1.00 0.00 C ATOM 1062 CG HIS B 112 6.709 3.622 19.214 1.00 0.00 C ATOM 1063 ND1 HIS B 112 6.640 2.266 18.989 1.00 0.00 N ATOM 1064 CD2 HIS B 112 7.323 4.196 18.133 1.00 0.00 C ATOM 1065 CE1 HIS B 112 7.203 2.031 17.791 1.00 0.00 C ATOM 1066 NE2 HIS B 112 7.633 3.174 17.229 1.00 0.00 N ATOM 0 H HIS B 112 4.251 5.366 22.129 1.00 0.00 H new ATOM 0 HA HIS B 112 5.141 5.830 19.328 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.986 5.012 20.799 1.00 0.00 H new ATOM 0 HB3 HIS B 112 6.001 3.624 21.219 1.00 0.00 H new ATOM 0 HD2 HIS B 112 7.531 5.248 18.002 1.00 0.00 H new ATOM 0 HE1 HIS B 112 7.297 1.054 17.340 1.00 0.00 H new ATOM 0 HE2 HIS B 112 8.093 3.276 16.324 1.00 0.00 H new ATOM 1074 N LEU B 113 3.795 3.676 18.601 1.00 0.00 N ATOM 1075 CA LEU B 113 2.695 2.868 18.099 1.00 0.00 C ATOM 1076 C LEU B 113 3.220 1.671 17.307 1.00 0.00 C ATOM 1077 O LEU B 113 3.894 1.906 16.281 1.00 0.00 O ATOM 1078 CB LEU B 113 1.785 3.761 17.245 1.00 0.00 C ATOM 1079 CG LEU B 113 0.447 3.087 16.935 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.393 2.941 18.200 1.00 0.00 C ATOM 1081 CD2 LEU B 113 -0.340 3.955 15.958 1.00 0.00 C ATOM 1082 OXT LEU B 113 2.940 0.533 17.741 1.00 0.00 O ATOM 0 H LEU B 113 4.596 3.725 17.972 1.00 0.00 H new ATOM 0 HA LEU B 113 2.117 2.464 18.930 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.605 4.700 17.768 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.291 4.007 16.312 1.00 0.00 H new ATOM 0 HG LEU B 113 0.654 2.103 16.514 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.340 2.459 17.955 1.00 0.00 H new ATOM 0 HD12 LEU B 113 0.146 2.333 18.927 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -0.587 3.926 18.624 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -1.294 3.478 15.735 1.00 0.00 H new ATOM 0 HD22 LEU B 113 -0.519 4.934 16.403 1.00 0.00 H new ATOM 0 HD23 LEU B 113 0.230 4.075 15.037 1.00 0.00 H new