USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 515 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 53 ASN : amide:sc= -0.0533 X(o=-0.053,f=-0.19) 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= -1.23 X(o=-1.2,f=-1.1) USER MOD Single : B 73 LYS NZ :NH3+ -148:sc= 2.1 (180deg=1.52) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl -140:sc= -0.222 (180deg=-0.552) USER MOD Single : B 78 SER OG : rot -45:sc= 0.875 USER MOD Single : B 84 GLN : amide:sc= 0.606 K(o=0.61,f=-2.1!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= 0.473 K(o=0.47,f=-9.6!) USER MOD Single : B 93 LYS NZ :NH3+ 163:sc= -0.0243 (180deg=-0.28) USER MOD Single : B 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 97 LYS NZ :NH3+ 141:sc= 1.99 (180deg=0.182) USER MOD Single : B 102 GLN : amide:sc= 0.877 K(o=0.88,f=-0.47) USER MOD Single : B 103 SER OG : rot 76:sc= 0.353 USER MOD Single : B 107 THR OG1 : rot 86:sc= 0.111 USER MOD Single : B 110 ASN : amide:sc= 0.596 K(o=0.6,f=-0.73) USER MOD Single : B 112 HIS : no HD1:sc= -0.297 X(o=-0.3,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -5.721 1.840 12.507 1.00 0.00 N ATOM 72 CA PRO B 48 -5.294 2.684 13.615 1.00 0.00 C ATOM 73 C PRO B 48 -6.089 3.989 13.666 1.00 0.00 C ATOM 74 O PRO B 48 -6.017 4.713 14.657 1.00 0.00 O ATOM 75 CB PRO B 48 -3.807 2.944 13.368 1.00 0.00 C ATOM 76 CG PRO B 48 -3.668 2.843 11.852 1.00 0.00 C ATOM 77 CD PRO B 48 -4.705 1.790 11.470 1.00 0.00 C ATOM 0 HA PRO B 48 -5.466 2.203 14.578 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -3.506 3.926 13.733 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -3.182 2.210 13.877 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.867 3.798 11.366 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -2.662 2.541 11.560 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -5.135 2.002 10.491 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -4.254 0.800 11.412 1.00 0.00 H new ATOM 85 N VAL B 49 -6.846 4.288 12.605 1.00 0.00 N ATOM 86 CA VAL B 49 -7.686 5.476 12.540 1.00 0.00 C ATOM 87 C VAL B 49 -8.716 5.447 13.664 1.00 0.00 C ATOM 88 O VAL B 49 -8.870 6.427 14.389 1.00 0.00 O ATOM 89 CB VAL B 49 -8.394 5.543 11.181 1.00 0.00 C ATOM 90 CG1 VAL B 49 -9.239 6.814 11.092 1.00 0.00 C ATOM 91 CG2 VAL B 49 -7.370 5.539 10.044 1.00 0.00 C ATOM 0 H VAL B 49 -6.889 3.707 11.767 1.00 0.00 H new ATOM 0 HA VAL B 49 -7.060 6.360 12.657 1.00 0.00 H new ATOM 0 HB VAL B 49 -9.038 4.669 11.087 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -9.738 6.852 10.123 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.987 6.810 11.885 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -8.596 7.687 11.204 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.889 5.587 9.087 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -6.712 6.402 10.144 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -6.778 4.625 10.090 1.00 0.00 H new ATOM 101 N MET B 50 -9.424 4.323 13.811 1.00 0.00 N ATOM 102 CA MET B 50 -10.460 4.197 14.823 1.00 0.00 C ATOM 103 C MET B 50 -9.863 4.216 16.231 1.00 0.00 C ATOM 104 O MET B 50 -10.475 4.780 17.135 1.00 0.00 O ATOM 105 CB MET B 50 -11.259 2.915 14.578 1.00 0.00 C ATOM 106 CG MET B 50 -12.399 2.781 15.592 1.00 0.00 C ATOM 107 SD MET B 50 -13.592 4.146 15.599 1.00 0.00 S ATOM 108 CE MET B 50 -14.508 3.764 14.086 1.00 0.00 C ATOM 0 H MET B 50 -9.293 3.490 13.238 1.00 0.00 H new ATOM 0 HA MET B 50 -11.132 5.052 14.749 1.00 0.00 H new ATOM 0 HB2 MET B 50 -11.665 2.922 13.567 1.00 0.00 H new ATOM 0 HB3 MET B 50 -10.599 2.051 14.650 1.00 0.00 H new ATOM 0 HG2 MET B 50 -12.934 1.853 15.392 1.00 0.00 H new ATOM 0 HG3 MET B 50 -11.968 2.691 16.589 1.00 0.00 H new ATOM 0 HE1 MET B 50 -15.288 4.510 13.935 1.00 0.00 H new ATOM 0 HE2 MET B 50 -13.826 3.774 13.236 1.00 0.00 H new ATOM 0 HE3 MET B 50 -14.962 2.777 14.175 1.00 0.00 H new ATOM 118 N ILE B 51 -8.686 3.614 16.435 1.00 0.00 N ATOM 119 CA ILE B 51 -8.065 3.588 17.757 1.00 0.00 C ATOM 120 C ILE B 51 -7.883 5.014 18.254 1.00 0.00 C ATOM 121 O ILE B 51 -8.330 5.373 19.341 1.00 0.00 O ATOM 122 CB ILE B 51 -6.687 2.921 17.698 1.00 0.00 C ATOM 123 CG1 ILE B 51 -6.721 1.565 16.992 1.00 0.00 C ATOM 124 CG2 ILE B 51 -6.145 2.759 19.120 1.00 0.00 C ATOM 125 CD1 ILE B 51 -5.296 1.032 16.840 1.00 0.00 C ATOM 0 H ILE B 51 -8.151 3.143 15.706 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.711 3.022 18.428 1.00 0.00 H new ATOM 0 HB ILE B 51 -6.031 3.565 17.113 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -7.325 0.861 17.564 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -7.189 1.665 16.013 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -5.164 2.285 19.084 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -6.057 3.739 19.590 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -6.827 2.138 19.701 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -5.321 0.065 16.337 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -4.706 1.733 16.250 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -4.844 0.917 17.825 1.00 0.00 H new ATOM 137 N LEU B 52 -7.214 5.824 17.430 1.00 0.00 N ATOM 138 CA LEU B 52 -6.952 7.222 17.699 1.00 0.00 C ATOM 139 C LEU B 52 -8.273 7.950 17.954 1.00 0.00 C ATOM 140 O LEU B 52 -8.406 8.686 18.931 1.00 0.00 O ATOM 141 CB LEU B 52 -6.202 7.775 16.479 1.00 0.00 C ATOM 142 CG LEU B 52 -5.418 9.064 16.750 1.00 0.00 C ATOM 143 CD1 LEU B 52 -4.640 9.432 15.489 1.00 0.00 C ATOM 144 CD2 LEU B 52 -6.325 10.241 17.092 1.00 0.00 C ATOM 0 H LEU B 52 -6.834 5.509 16.537 1.00 0.00 H new ATOM 0 HA LEU B 52 -6.342 7.364 18.591 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -5.512 7.014 16.116 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -6.920 7.962 15.680 1.00 0.00 H new ATOM 0 HG LEU B 52 -4.765 8.876 17.602 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -4.076 10.348 15.664 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -3.952 8.625 15.237 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -5.336 9.587 14.664 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -5.718 11.127 17.274 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -7.004 10.431 16.260 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -6.903 10.007 17.986 1.00 0.00 H new ATOM 156 N ASN B 53 -9.252 7.737 17.068 1.00 0.00 N ATOM 157 CA ASN B 53 -10.553 8.382 17.139 1.00 0.00 C ATOM 158 C ASN B 53 -11.382 7.920 18.343 1.00 0.00 C ATOM 159 O ASN B 53 -12.423 8.511 18.627 1.00 0.00 O ATOM 160 CB ASN B 53 -11.291 8.106 15.828 1.00 0.00 C ATOM 161 CG ASN B 53 -12.517 8.992 15.669 1.00 0.00 C ATOM 162 OD1 ASN B 53 -12.435 10.209 15.813 1.00 0.00 O ATOM 163 ND2 ASN B 53 -13.663 8.389 15.371 1.00 0.00 N ATOM 0 H ASN B 53 -9.155 7.103 16.275 1.00 0.00 H new ATOM 0 HA ASN B 53 -10.404 9.453 17.279 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.614 8.269 14.989 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.593 7.059 15.795 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -14.514 8.940 15.254 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -13.692 7.376 15.259 1.00 0.00 H new ATOM 170 N GLU B 54 -10.942 6.876 19.055 1.00 0.00 N ATOM 171 CA GLU B 54 -11.614 6.418 20.265 1.00 0.00 C ATOM 172 C GLU B 54 -10.873 6.943 21.489 1.00 0.00 C ATOM 173 O GLU B 54 -11.492 7.396 22.450 1.00 0.00 O ATOM 174 CB GLU B 54 -11.608 4.888 20.345 1.00 0.00 C ATOM 175 CG GLU B 54 -12.645 4.224 19.443 1.00 0.00 C ATOM 176 CD GLU B 54 -12.619 2.711 19.661 1.00 0.00 C ATOM 177 OE1 GLU B 54 -13.366 2.241 20.548 1.00 0.00 O ATOM 178 OE2 GLU B 54 -11.852 2.030 18.942 1.00 0.00 O ATOM 0 H GLU B 54 -10.116 6.332 18.807 1.00 0.00 H new ATOM 0 HA GLU B 54 -12.640 6.785 20.238 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -10.617 4.522 20.075 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -11.789 4.586 21.376 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -13.638 4.616 19.663 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -12.435 4.455 18.399 1.00 0.00 H new ATOM 185 N LEU B 55 -9.540 6.877 21.450 1.00 0.00 N ATOM 186 CA LEU B 55 -8.706 7.254 22.574 1.00 0.00 C ATOM 187 C LEU B 55 -8.718 8.763 22.795 1.00 0.00 C ATOM 188 O LEU B 55 -8.961 9.221 23.911 1.00 0.00 O ATOM 189 CB LEU B 55 -7.288 6.755 22.299 1.00 0.00 C ATOM 190 CG LEU B 55 -6.521 6.451 23.589 1.00 0.00 C ATOM 191 CD1 LEU B 55 -5.455 5.404 23.282 1.00 0.00 C ATOM 192 CD2 LEU B 55 -5.856 7.704 24.155 1.00 0.00 C ATOM 0 H LEU B 55 -9.017 6.560 20.634 1.00 0.00 H new ATOM 0 HA LEU B 55 -9.094 6.801 23.486 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -7.334 5.855 21.685 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -6.746 7.506 21.724 1.00 0.00 H new ATOM 0 HG LEU B 55 -7.224 6.082 24.336 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -4.898 5.175 24.190 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -5.932 4.497 22.910 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -4.772 5.791 22.526 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -5.321 7.450 25.070 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -5.154 8.105 23.424 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -6.618 8.452 24.376 1.00 0.00 H new ATOM 204 N ARG B 56 -8.457 9.536 21.736 1.00 0.00 N ATOM 205 CA ARG B 56 -8.376 10.984 21.848 1.00 0.00 C ATOM 206 C ARG B 56 -8.753 11.646 20.517 1.00 0.00 C ATOM 207 O ARG B 56 -7.872 12.049 19.758 1.00 0.00 O ATOM 208 CB ARG B 56 -6.956 11.356 22.296 1.00 0.00 C ATOM 209 CG ARG B 56 -6.883 12.693 23.041 1.00 0.00 C ATOM 210 CD ARG B 56 -7.292 13.886 22.177 1.00 0.00 C ATOM 211 NE ARG B 56 -7.022 15.146 22.879 1.00 0.00 N ATOM 212 CZ ARG B 56 -7.647 16.302 22.640 1.00 0.00 C ATOM 213 NH1 ARG B 56 -8.601 16.391 21.718 1.00 0.00 N ATOM 214 NH2 ARG B 56 -7.315 17.389 23.335 1.00 0.00 N ATOM 0 H ARG B 56 -8.299 9.177 20.794 1.00 0.00 H new ATOM 0 HA ARG B 56 -9.085 11.350 22.591 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -6.568 10.568 22.941 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -6.307 11.400 21.421 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -7.529 12.649 23.918 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -5.866 12.846 23.402 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -6.746 13.864 21.234 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -8.352 13.819 21.933 1.00 0.00 H new ATOM 0 HE ARG B 56 -6.304 15.138 23.603 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -8.867 15.567 21.179 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -9.067 17.283 21.550 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -6.586 17.336 24.046 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -7.790 18.274 23.156 1.00 0.00 H new ATOM 228 N PRO B 57 -10.052 11.767 20.218 1.00 0.00 N ATOM 229 CA PRO B 57 -10.544 12.439 19.025 1.00 0.00 C ATOM 230 C PRO B 57 -10.330 13.948 19.150 1.00 0.00 C ATOM 231 O PRO B 57 -9.845 14.423 20.176 1.00 0.00 O ATOM 232 CB PRO B 57 -12.030 12.085 18.957 1.00 0.00 C ATOM 233 CG PRO B 57 -12.407 11.897 20.425 1.00 0.00 C ATOM 234 CD PRO B 57 -11.152 11.261 21.019 1.00 0.00 C ATOM 0 HA PRO B 57 -10.022 12.129 18.119 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -12.613 12.879 18.489 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -12.203 11.178 18.377 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -12.646 12.846 20.906 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -13.279 11.253 20.539 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -11.032 11.532 22.068 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -11.203 10.173 20.975 1.00 0.00 H new ATOM 242 N GLY B 58 -10.688 14.712 18.111 1.00 0.00 N ATOM 243 CA GLY B 58 -10.529 16.161 18.142 1.00 0.00 C ATOM 244 C GLY B 58 -9.494 16.658 17.138 1.00 0.00 C ATOM 245 O GLY B 58 -8.759 17.598 17.429 1.00 0.00 O ATOM 0 H GLY B 58 -11.087 14.349 17.245 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -11.489 16.633 17.933 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -10.234 16.469 19.145 1.00 0.00 H new ATOM 249 N LEU B 59 -9.432 16.031 15.961 1.00 0.00 N ATOM 250 CA LEU B 59 -8.446 16.329 14.941 1.00 0.00 C ATOM 251 C LEU B 59 -9.125 16.625 13.611 1.00 0.00 C ATOM 252 O LEU B 59 -10.350 16.635 13.509 1.00 0.00 O ATOM 253 CB LEU B 59 -7.490 15.143 14.809 1.00 0.00 C ATOM 254 CG LEU B 59 -8.176 13.778 14.895 1.00 0.00 C ATOM 255 CD1 LEU B 59 -9.276 13.605 13.852 1.00 0.00 C ATOM 256 CD2 LEU B 59 -7.093 12.734 14.652 1.00 0.00 C ATOM 0 H LEU B 59 -10.081 15.291 15.694 1.00 0.00 H new ATOM 0 HA LEU B 59 -7.881 17.216 15.230 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -6.967 15.216 13.856 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -6.735 15.209 15.593 1.00 0.00 H new ATOM 0 HG LEU B 59 -8.651 13.676 15.871 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -9.728 12.619 13.960 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -10.038 14.371 13.996 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -8.849 13.701 12.854 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -7.531 11.737 14.703 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -6.654 12.888 13.666 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -6.318 12.829 15.413 1.00 0.00 H new ATOM 268 N LYS B 60 -8.302 16.865 12.590 1.00 0.00 N ATOM 269 CA LYS B 60 -8.762 17.053 11.224 1.00 0.00 C ATOM 270 C LYS B 60 -7.812 16.304 10.296 1.00 0.00 C ATOM 271 O LYS B 60 -6.676 16.040 10.676 1.00 0.00 O ATOM 272 CB LYS B 60 -8.785 18.537 10.842 1.00 0.00 C ATOM 273 CG LYS B 60 -9.777 19.396 11.635 1.00 0.00 C ATOM 274 CD LYS B 60 -9.256 19.881 12.994 1.00 0.00 C ATOM 275 CE LYS B 60 -7.941 20.646 12.849 1.00 0.00 C ATOM 276 NZ LYS B 60 -7.524 21.236 14.136 1.00 0.00 N ATOM 0 H LYS B 60 -7.290 16.934 12.694 1.00 0.00 H new ATOM 0 HA LYS B 60 -9.779 16.671 11.134 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -7.784 18.947 10.977 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -9.023 18.620 9.782 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -10.048 20.264 11.034 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -10.689 18.821 11.794 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -10.002 20.523 13.463 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -9.110 19.027 13.655 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -7.164 19.974 12.485 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -8.055 21.434 12.104 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -6.629 21.749 14.009 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -8.256 21.895 14.469 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -7.393 20.480 14.838 1.00 0.00 H new ATOM 290 N TYR B 61 -8.266 15.965 9.089 1.00 0.00 N ATOM 291 CA TYR B 61 -7.448 15.267 8.106 1.00 0.00 C ATOM 292 C TYR B 61 -7.540 15.984 6.766 1.00 0.00 C ATOM 293 O TYR B 61 -8.516 16.679 6.488 1.00 0.00 O ATOM 294 CB TYR B 61 -7.934 13.825 7.947 1.00 0.00 C ATOM 295 CG TYR B 61 -7.457 12.861 9.011 1.00 0.00 C ATOM 296 CD1 TYR B 61 -8.033 12.865 10.290 1.00 0.00 C ATOM 297 CD2 TYR B 61 -6.430 11.954 8.713 1.00 0.00 C ATOM 298 CE1 TYR B 61 -7.588 11.961 11.266 1.00 0.00 C ATOM 299 CE2 TYR B 61 -6.001 11.025 9.671 1.00 0.00 C ATOM 300 CZ TYR B 61 -6.582 11.026 10.954 1.00 0.00 C ATOM 301 OH TYR B 61 -6.169 10.128 11.892 1.00 0.00 O ATOM 0 H TYR B 61 -9.213 16.168 8.768 1.00 0.00 H new ATOM 0 HA TYR B 61 -6.413 15.259 8.447 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -9.024 13.825 7.942 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -7.611 13.455 6.974 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -8.821 13.566 10.524 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -5.966 11.971 7.738 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -8.017 11.982 12.257 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -5.228 10.311 9.426 1.00 0.00 H new ATOM 0 HH TYR B 61 -6.911 9.923 12.498 1.00 0.00 H new ATOM 311 N ASP B 62 -6.510 15.804 5.939 1.00 0.00 N ATOM 312 CA ASP B 62 -6.479 16.362 4.598 1.00 0.00 C ATOM 313 C ASP B 62 -5.855 15.368 3.624 1.00 0.00 C ATOM 314 O ASP B 62 -4.664 15.081 3.706 1.00 0.00 O ATOM 315 CB ASP B 62 -5.718 17.690 4.586 1.00 0.00 C ATOM 316 CG ASP B 62 -6.486 18.787 5.321 1.00 0.00 C ATOM 317 OD1 ASP B 62 -7.411 19.357 4.701 1.00 0.00 O ATOM 318 OD2 ASP B 62 -6.143 19.049 6.497 1.00 0.00 O ATOM 0 H ASP B 62 -5.678 15.268 6.184 1.00 0.00 H new ATOM 0 HA ASP B 62 -7.503 16.557 4.278 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -4.742 17.554 5.052 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -5.540 17.998 3.556 1.00 0.00 H new ATOM 323 N PHE B 63 -6.659 14.842 2.697 1.00 0.00 N ATOM 324 CA PHE B 63 -6.172 13.965 1.640 1.00 0.00 C ATOM 325 C PHE B 63 -5.309 14.757 0.663 1.00 0.00 C ATOM 326 O PHE B 63 -5.544 15.945 0.444 1.00 0.00 O ATOM 327 CB PHE B 63 -7.380 13.376 0.913 1.00 0.00 C ATOM 328 CG PHE B 63 -7.069 12.687 -0.399 1.00 0.00 C ATOM 329 CD1 PHE B 63 -6.680 11.340 -0.425 1.00 0.00 C ATOM 330 CD2 PHE B 63 -7.173 13.403 -1.602 1.00 0.00 C ATOM 331 CE1 PHE B 63 -6.397 10.713 -1.646 1.00 0.00 C ATOM 332 CE2 PHE B 63 -6.891 12.776 -2.823 1.00 0.00 C ATOM 333 CZ PHE B 63 -6.502 11.430 -2.845 1.00 0.00 C ATOM 0 H PHE B 63 -7.664 15.014 2.662 1.00 0.00 H new ATOM 0 HA PHE B 63 -5.565 13.166 2.065 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -7.868 12.660 1.574 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -8.096 14.176 0.724 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -6.598 10.785 0.498 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -7.471 14.441 -1.586 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -6.098 9.675 -1.663 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -6.973 13.330 -3.747 1.00 0.00 H new ATOM 0 HZ PHE B 63 -6.283 10.946 -3.785 1.00 0.00 H new ATOM 343 N LEU B 64 -4.309 14.090 0.078 1.00 0.00 N ATOM 344 CA LEU B 64 -3.428 14.670 -0.919 1.00 0.00 C ATOM 345 C LEU B 64 -3.360 13.750 -2.142 1.00 0.00 C ATOM 346 O LEU B 64 -3.628 12.549 -2.058 1.00 0.00 O ATOM 347 CB LEU B 64 -2.026 14.903 -0.338 1.00 0.00 C ATOM 348 CG LEU B 64 -1.827 16.179 0.494 1.00 0.00 C ATOM 349 CD1 LEU B 64 -2.508 17.406 -0.110 1.00 0.00 C ATOM 350 CD2 LEU B 64 -2.334 15.999 1.917 1.00 0.00 C ATOM 0 H LEU B 64 -4.092 13.117 0.293 1.00 0.00 H new ATOM 0 HA LEU B 64 -3.828 15.637 -1.223 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -1.770 14.047 0.286 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -1.314 14.921 -1.163 1.00 0.00 H new ATOM 0 HG LEU B 64 -0.751 16.352 0.496 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -2.328 18.272 0.527 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -2.102 17.595 -1.104 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -3.581 17.227 -0.185 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -2.178 16.920 2.478 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -3.398 15.762 1.897 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -1.790 15.185 2.397 1.00 0.00 H new ATOM 362 N SER B 65 -2.992 14.353 -3.279 1.00 0.00 N ATOM 363 CA SER B 65 -3.065 13.780 -4.617 1.00 0.00 C ATOM 364 C SER B 65 -2.315 12.459 -4.800 1.00 0.00 C ATOM 365 O SER B 65 -1.647 11.964 -3.894 1.00 0.00 O ATOM 366 CB SER B 65 -2.570 14.817 -5.627 1.00 0.00 C ATOM 367 OG SER B 65 -1.221 15.147 -5.368 1.00 0.00 O ATOM 0 H SER B 65 -2.617 15.302 -3.285 1.00 0.00 H new ATOM 0 HA SER B 65 -4.112 13.528 -4.785 1.00 0.00 H new ATOM 0 HB2 SER B 65 -2.668 14.425 -6.639 1.00 0.00 H new ATOM 0 HB3 SER B 65 -3.188 15.713 -5.571 1.00 0.00 H new ATOM 0 HG SER B 65 -0.915 15.810 -6.022 1.00 0.00 H new ATOM 373 N GLU B 66 -2.438 11.893 -6.004 1.00 0.00 N ATOM 374 CA GLU B 66 -1.889 10.591 -6.352 1.00 0.00 C ATOM 375 C GLU B 66 -0.899 10.673 -7.514 1.00 0.00 C ATOM 376 O GLU B 66 -0.706 11.730 -8.113 1.00 0.00 O ATOM 377 CB GLU B 66 -3.032 9.618 -6.666 1.00 0.00 C ATOM 378 CG GLU B 66 -4.150 10.202 -7.535 1.00 0.00 C ATOM 379 CD GLU B 66 -3.640 10.838 -8.828 1.00 0.00 C ATOM 380 OE1 GLU B 66 -3.181 10.073 -9.705 1.00 0.00 O ATOM 381 OE2 GLU B 66 -3.715 12.082 -8.927 1.00 0.00 O ATOM 0 H GLU B 66 -2.933 12.341 -6.775 1.00 0.00 H new ATOM 0 HA GLU B 66 -1.328 10.220 -5.494 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -2.619 8.744 -7.169 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -3.464 9.271 -5.727 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -4.859 9.412 -7.782 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -4.694 10.951 -6.960 1.00 0.00 H new ATOM 388 N SER B 67 -0.270 9.535 -7.823 1.00 0.00 N ATOM 389 CA SER B 67 0.669 9.407 -8.927 1.00 0.00 C ATOM 390 C SER B 67 0.724 7.957 -9.404 1.00 0.00 C ATOM 391 O SER B 67 0.130 7.072 -8.789 1.00 0.00 O ATOM 392 CB SER B 67 2.054 9.868 -8.471 1.00 0.00 C ATOM 393 OG SER B 67 2.507 9.064 -7.399 1.00 0.00 O ATOM 0 H SER B 67 -0.405 8.668 -7.302 1.00 0.00 H new ATOM 0 HA SER B 67 0.339 10.031 -9.757 1.00 0.00 H new ATOM 0 HB2 SER B 67 2.757 9.809 -9.302 1.00 0.00 H new ATOM 0 HB3 SER B 67 2.014 10.912 -8.161 1.00 0.00 H new ATOM 0 HG SER B 67 3.395 9.366 -7.116 1.00 0.00 H new ATOM 399 N GLY B 68 1.442 7.718 -10.505 1.00 0.00 N ATOM 400 CA GLY B 68 1.628 6.390 -11.070 1.00 0.00 C ATOM 401 C GLY B 68 0.472 5.970 -11.972 1.00 0.00 C ATOM 402 O GLY B 68 -0.558 6.641 -12.046 1.00 0.00 O ATOM 0 H GLY B 68 1.914 8.454 -11.031 1.00 0.00 H new ATOM 0 HA2 GLY B 68 2.556 6.369 -11.641 1.00 0.00 H new ATOM 0 HA3 GLY B 68 1.735 5.667 -10.262 1.00 0.00 H new ATOM 406 N GLU B 69 0.663 4.843 -12.660 1.00 0.00 N ATOM 407 CA GLU B 69 -0.326 4.245 -13.543 1.00 0.00 C ATOM 408 C GLU B 69 -1.341 3.433 -12.733 1.00 0.00 C ATOM 409 O GLU B 69 -1.327 3.472 -11.504 1.00 0.00 O ATOM 410 CB GLU B 69 0.390 3.379 -14.580 1.00 0.00 C ATOM 411 CG GLU B 69 1.247 4.263 -15.488 1.00 0.00 C ATOM 412 CD GLU B 69 1.920 3.445 -16.587 1.00 0.00 C ATOM 413 OE1 GLU B 69 1.192 2.995 -17.500 1.00 0.00 O ATOM 414 OE2 GLU B 69 3.157 3.274 -16.507 1.00 0.00 O ATOM 0 H GLU B 69 1.533 4.312 -12.614 1.00 0.00 H new ATOM 0 HA GLU B 69 -0.879 5.026 -14.065 1.00 0.00 H new ATOM 0 HB2 GLU B 69 1.016 2.640 -14.080 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.339 2.829 -15.175 1.00 0.00 H new ATOM 0 HG2 GLU B 69 0.625 5.037 -15.938 1.00 0.00 H new ATOM 0 HG3 GLU B 69 2.006 4.770 -14.893 1.00 0.00 H new ATOM 421 N SER B 70 -2.226 2.691 -13.411 1.00 0.00 N ATOM 422 CA SER B 70 -3.227 1.855 -12.752 1.00 0.00 C ATOM 423 C SER B 70 -2.592 0.770 -11.881 1.00 0.00 C ATOM 424 O SER B 70 -3.293 0.098 -11.127 1.00 0.00 O ATOM 425 CB SER B 70 -4.118 1.196 -13.801 1.00 0.00 C ATOM 426 OG SER B 70 -4.752 2.183 -14.588 1.00 0.00 O ATOM 0 H SER B 70 -2.265 2.656 -14.430 1.00 0.00 H new ATOM 0 HA SER B 70 -3.816 2.504 -12.103 1.00 0.00 H new ATOM 0 HB2 SER B 70 -3.522 0.541 -14.436 1.00 0.00 H new ATOM 0 HB3 SER B 70 -4.867 0.572 -13.313 1.00 0.00 H new ATOM 0 HG SER B 70 -5.320 1.751 -15.259 1.00 0.00 H new ATOM 432 N HIS B 71 -1.273 0.598 -11.982 1.00 0.00 N ATOM 433 CA HIS B 71 -0.501 -0.343 -11.188 1.00 0.00 C ATOM 434 C HIS B 71 0.551 0.443 -10.412 1.00 0.00 C ATOM 435 O HIS B 71 0.920 1.546 -10.815 1.00 0.00 O ATOM 436 CB HIS B 71 0.147 -1.371 -12.119 1.00 0.00 C ATOM 437 CG HIS B 71 0.984 -0.718 -13.187 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.507 -0.144 -14.344 1.00 0.00 N ATOM 439 CD2 HIS B 71 2.346 -0.582 -13.182 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.564 0.360 -15.006 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.707 0.105 -14.347 1.00 0.00 N ATOM 0 H HIS B 71 -0.701 1.128 -12.640 1.00 0.00 H new ATOM 0 HA HIS B 71 -1.136 -0.879 -10.483 1.00 0.00 H new ATOM 0 HB2 HIS B 71 0.770 -2.048 -11.534 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -0.629 -1.976 -12.587 1.00 0.00 H new ATOM 0 HD2 HIS B 71 3.020 -0.940 -12.418 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.502 0.897 -15.941 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.650 0.361 -14.638 1.00 0.00 H new ATOM 449 N ALA B 72 1.037 -0.117 -9.299 1.00 0.00 N ATOM 450 CA ALA B 72 1.943 0.587 -8.400 1.00 0.00 C ATOM 451 C ALA B 72 1.388 1.959 -7.991 1.00 0.00 C ATOM 452 O ALA B 72 2.144 2.821 -7.539 1.00 0.00 O ATOM 453 CB ALA B 72 3.328 0.686 -9.042 1.00 0.00 C ATOM 0 H ALA B 72 0.812 -1.066 -9.002 1.00 0.00 H new ATOM 0 HA ALA B 72 2.036 0.017 -7.476 1.00 0.00 H new ATOM 0 HB1 ALA B 72 4.004 1.213 -8.369 1.00 0.00 H new ATOM 0 HB2 ALA B 72 3.713 -0.316 -9.233 1.00 0.00 H new ATOM 0 HB3 ALA B 72 3.255 1.232 -9.983 1.00 0.00 H new ATOM 459 N LYS B 73 0.074 2.163 -8.149 1.00 0.00 N ATOM 460 CA LYS B 73 -0.602 3.418 -7.842 1.00 0.00 C ATOM 461 C LYS B 73 -0.367 3.805 -6.384 1.00 0.00 C ATOM 462 O LYS B 73 -0.228 2.933 -5.528 1.00 0.00 O ATOM 463 CB LYS B 73 -2.101 3.244 -8.117 1.00 0.00 C ATOM 464 CG LYS B 73 -2.856 4.578 -8.110 1.00 0.00 C ATOM 465 CD LYS B 73 -2.592 5.355 -9.399 1.00 0.00 C ATOM 466 CE LYS B 73 -3.144 6.776 -9.298 1.00 0.00 C ATOM 467 NZ LYS B 73 -2.921 7.507 -10.558 1.00 0.00 N ATOM 0 H LYS B 73 -0.556 1.443 -8.501 1.00 0.00 H new ATOM 0 HA LYS B 73 -0.204 4.216 -8.468 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -2.236 2.758 -9.083 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -2.531 2.582 -7.365 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -3.925 4.396 -8.002 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -2.546 5.173 -7.251 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -1.520 5.389 -9.595 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.054 4.839 -10.241 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.210 6.743 -9.074 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -2.661 7.302 -8.475 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -2.777 8.516 -10.353 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -2.079 7.127 -11.035 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -3.750 7.394 -11.176 1.00 0.00 H new ATOM 481 N SER B 74 -0.326 5.109 -6.110 1.00 0.00 N ATOM 482 CA SER B 74 -0.167 5.617 -4.755 1.00 0.00 C ATOM 483 C SER B 74 -1.027 6.857 -4.545 1.00 0.00 C ATOM 484 O SER B 74 -1.344 7.568 -5.495 1.00 0.00 O ATOM 485 CB SER B 74 1.300 5.960 -4.495 1.00 0.00 C ATOM 486 OG SER B 74 2.103 4.800 -4.592 1.00 0.00 O ATOM 0 H SER B 74 -0.402 5.837 -6.820 1.00 0.00 H new ATOM 0 HA SER B 74 -0.488 4.844 -4.057 1.00 0.00 H new ATOM 0 HB2 SER B 74 1.639 6.705 -5.215 1.00 0.00 H new ATOM 0 HB3 SER B 74 1.407 6.402 -3.504 1.00 0.00 H new ATOM 0 HG SER B 74 3.039 5.035 -4.425 1.00 0.00 H new ATOM 492 N PHE B 75 -1.396 7.102 -3.287 1.00 0.00 N ATOM 493 CA PHE B 75 -2.196 8.233 -2.836 1.00 0.00 C ATOM 494 C PHE B 75 -1.611 8.695 -1.508 1.00 0.00 C ATOM 495 O PHE B 75 -0.719 8.030 -0.979 1.00 0.00 O ATOM 496 CB PHE B 75 -3.651 7.796 -2.634 1.00 0.00 C ATOM 497 CG PHE B 75 -4.277 7.116 -3.830 1.00 0.00 C ATOM 498 CD1 PHE B 75 -3.943 5.788 -4.126 1.00 0.00 C ATOM 499 CD2 PHE B 75 -5.190 7.805 -4.642 1.00 0.00 C ATOM 500 CE1 PHE B 75 -4.501 5.154 -5.241 1.00 0.00 C ATOM 501 CE2 PHE B 75 -5.750 7.170 -5.759 1.00 0.00 C ATOM 502 CZ PHE B 75 -5.402 5.846 -6.061 1.00 0.00 C ATOM 0 H PHE B 75 -1.130 6.484 -2.520 1.00 0.00 H new ATOM 0 HA PHE B 75 -2.179 9.037 -3.572 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -3.698 7.118 -1.782 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -4.247 8.672 -2.378 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.253 5.252 -3.491 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -5.461 8.824 -4.407 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.238 4.132 -5.470 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -6.450 7.701 -6.387 1.00 0.00 H new ATOM 0 HZ PHE B 75 -5.828 5.359 -6.926 1.00 0.00 H new ATOM 512 N VAL B 76 -2.081 9.813 -0.946 1.00 0.00 N ATOM 513 CA VAL B 76 -1.575 10.188 0.367 1.00 0.00 C ATOM 514 C VAL B 76 -2.622 10.929 1.189 1.00 0.00 C ATOM 515 O VAL B 76 -3.581 11.480 0.658 1.00 0.00 O ATOM 516 CB VAL B 76 -0.243 10.949 0.212 1.00 0.00 C ATOM 517 CG1 VAL B 76 -0.243 11.884 -0.994 1.00 0.00 C ATOM 518 CG2 VAL B 76 0.153 11.745 1.457 1.00 0.00 C ATOM 0 H VAL B 76 -2.773 10.441 -1.356 1.00 0.00 H new ATOM 0 HA VAL B 76 -1.362 9.288 0.943 1.00 0.00 H new ATOM 0 HB VAL B 76 0.499 10.165 0.060 1.00 0.00 H new ATOM 0 HG11 VAL B 76 0.717 12.396 -1.058 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -0.407 11.305 -1.903 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -1.039 12.620 -0.884 1.00 0.00 H new ATOM 0 HG21 VAL B 76 1.099 12.255 1.277 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -0.619 12.481 1.679 1.00 0.00 H new ATOM 0 HG23 VAL B 76 0.262 11.067 2.303 1.00 0.00 H new ATOM 528 N MET B 77 -2.414 10.928 2.506 1.00 0.00 N ATOM 529 CA MET B 77 -3.216 11.651 3.474 1.00 0.00 C ATOM 530 C MET B 77 -2.279 12.474 4.345 1.00 0.00 C ATOM 531 O MET B 77 -1.099 12.157 4.483 1.00 0.00 O ATOM 532 CB MET B 77 -3.949 10.667 4.393 1.00 0.00 C ATOM 533 CG MET B 77 -5.093 9.914 3.717 1.00 0.00 C ATOM 534 SD MET B 77 -6.456 10.943 3.121 1.00 0.00 S ATOM 535 CE MET B 77 -6.957 11.760 4.659 1.00 0.00 C ATOM 0 H MET B 77 -1.653 10.402 2.936 1.00 0.00 H new ATOM 0 HA MET B 77 -3.937 12.276 2.948 1.00 0.00 H new ATOM 0 HB2 MET B 77 -3.231 9.944 4.779 1.00 0.00 H new ATOM 0 HB3 MET B 77 -4.344 11.213 5.250 1.00 0.00 H new ATOM 0 HG2 MET B 77 -4.688 9.354 2.874 1.00 0.00 H new ATOM 0 HG3 MET B 77 -5.492 9.185 4.422 1.00 0.00 H new ATOM 0 HE1 MET B 77 -8.044 11.822 4.701 1.00 0.00 H new ATOM 0 HE2 MET B 77 -6.593 11.186 5.511 1.00 0.00 H new ATOM 0 HE3 MET B 77 -6.535 12.765 4.692 1.00 0.00 H new ATOM 545 N SER B 78 -2.823 13.534 4.932 1.00 0.00 N ATOM 546 CA SER B 78 -2.165 14.280 5.984 1.00 0.00 C ATOM 547 C SER B 78 -3.175 14.513 7.100 1.00 0.00 C ATOM 548 O SER B 78 -4.364 14.245 6.931 1.00 0.00 O ATOM 549 CB SER B 78 -1.586 15.584 5.439 1.00 0.00 C ATOM 550 OG SER B 78 -2.620 16.435 5.004 1.00 0.00 O ATOM 0 H SER B 78 -3.743 13.899 4.684 1.00 0.00 H new ATOM 0 HA SER B 78 -1.321 13.718 6.385 1.00 0.00 H new ATOM 0 HB2 SER B 78 -0.999 16.080 6.212 1.00 0.00 H new ATOM 0 HB3 SER B 78 -0.909 15.371 4.612 1.00 0.00 H new ATOM 0 HG SER B 78 -3.271 15.919 4.484 1.00 0.00 H new ATOM 556 N VAL B 79 -2.715 15.013 8.248 1.00 0.00 N ATOM 557 CA VAL B 79 -3.599 15.225 9.386 1.00 0.00 C ATOM 558 C VAL B 79 -3.143 16.450 10.166 1.00 0.00 C ATOM 559 O VAL B 79 -2.011 16.904 10.015 1.00 0.00 O ATOM 560 CB VAL B 79 -3.563 14.009 10.322 1.00 0.00 C ATOM 561 CG1 VAL B 79 -4.825 13.885 11.171 1.00 0.00 C ATOM 562 CG2 VAL B 79 -3.265 12.684 9.628 1.00 0.00 C ATOM 0 H VAL B 79 -1.743 15.276 8.410 1.00 0.00 H new ATOM 0 HA VAL B 79 -4.613 15.370 9.014 1.00 0.00 H new ATOM 0 HB VAL B 79 -2.717 14.213 10.979 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -4.746 13.009 11.814 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -4.939 14.778 11.786 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -5.693 13.780 10.520 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -3.259 11.881 10.365 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -4.032 12.485 8.880 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -2.290 12.739 9.143 1.00 0.00 H new ATOM 572 N VAL B 80 -4.037 16.976 11.004 1.00 0.00 N ATOM 573 CA VAL B 80 -3.717 18.010 11.970 1.00 0.00 C ATOM 574 C VAL B 80 -4.389 17.641 13.279 1.00 0.00 C ATOM 575 O VAL B 80 -5.611 17.707 13.405 1.00 0.00 O ATOM 576 CB VAL B 80 -4.155 19.400 11.505 1.00 0.00 C ATOM 577 CG1 VAL B 80 -3.827 20.413 12.605 1.00 0.00 C ATOM 578 CG2 VAL B 80 -3.422 19.811 10.231 1.00 0.00 C ATOM 0 H VAL B 80 -5.015 16.687 11.026 1.00 0.00 H new ATOM 0 HA VAL B 80 -2.635 18.064 12.092 1.00 0.00 H new ATOM 0 HB VAL B 80 -5.225 19.376 11.300 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -4.134 21.409 12.286 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -4.359 20.144 13.518 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -2.754 20.408 12.796 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -3.754 20.803 9.924 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -2.348 19.829 10.419 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -3.640 19.095 9.439 1.00 0.00 H new ATOM 588 N VAL B 81 -3.570 17.249 14.251 1.00 0.00 N ATOM 589 CA VAL B 81 -4.040 16.831 15.562 1.00 0.00 C ATOM 590 C VAL B 81 -3.176 17.492 16.626 1.00 0.00 C ATOM 591 O VAL B 81 -1.959 17.564 16.477 1.00 0.00 O ATOM 592 CB VAL B 81 -4.003 15.300 15.660 1.00 0.00 C ATOM 593 CG1 VAL B 81 -2.659 14.735 15.201 1.00 0.00 C ATOM 594 CG2 VAL B 81 -4.297 14.841 17.088 1.00 0.00 C ATOM 0 H VAL B 81 -2.556 17.213 14.147 1.00 0.00 H new ATOM 0 HA VAL B 81 -5.073 17.142 15.718 1.00 0.00 H new ATOM 0 HB VAL B 81 -4.777 14.917 14.994 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -2.673 13.648 15.286 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -2.482 15.016 14.163 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -1.862 15.137 15.827 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -4.266 13.752 17.134 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -3.549 15.255 17.764 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -5.286 15.188 17.385 1.00 0.00 H new ATOM 604 N ASP B 82 -3.805 17.977 17.702 1.00 0.00 N ATOM 605 CA ASP B 82 -3.113 18.664 18.790 1.00 0.00 C ATOM 606 C ASP B 82 -2.317 19.884 18.303 1.00 0.00 C ATOM 607 O ASP B 82 -1.504 20.438 19.040 1.00 0.00 O ATOM 608 CB ASP B 82 -2.247 17.647 19.545 1.00 0.00 C ATOM 609 CG ASP B 82 -1.569 18.246 20.775 1.00 0.00 C ATOM 610 OD1 ASP B 82 -2.306 18.748 21.655 1.00 0.00 O ATOM 611 OD2 ASP B 82 -0.319 18.195 20.823 1.00 0.00 O ATOM 0 H ASP B 82 -4.813 17.902 17.840 1.00 0.00 H new ATOM 0 HA ASP B 82 -3.850 19.074 19.480 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -2.867 16.805 19.852 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -1.486 17.254 18.871 1.00 0.00 H new ATOM 616 N GLY B 83 -2.548 20.312 17.057 1.00 0.00 N ATOM 617 CA GLY B 83 -1.839 21.426 16.440 1.00 0.00 C ATOM 618 C GLY B 83 -0.642 20.938 15.633 1.00 0.00 C ATOM 619 O GLY B 83 -0.050 21.705 14.876 1.00 0.00 O ATOM 0 H GLY B 83 -3.243 19.885 16.445 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -2.518 21.978 15.790 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -1.503 22.119 17.212 1.00 0.00 H new ATOM 623 N GLN B 84 -0.285 19.661 15.795 1.00 0.00 N ATOM 624 CA GLN B 84 0.796 19.038 15.059 1.00 0.00 C ATOM 625 C GLN B 84 0.302 18.662 13.662 1.00 0.00 C ATOM 626 O GLN B 84 -0.894 18.736 13.388 1.00 0.00 O ATOM 627 CB GLN B 84 1.263 17.791 15.815 1.00 0.00 C ATOM 628 CG GLN B 84 1.720 18.153 17.227 1.00 0.00 C ATOM 629 CD GLN B 84 2.190 16.929 18.003 1.00 0.00 C ATOM 630 OE1 GLN B 84 3.005 16.152 17.514 1.00 0.00 O ATOM 631 NE2 GLN B 84 1.683 16.746 19.219 1.00 0.00 N ATOM 0 H GLN B 84 -0.749 19.032 16.450 1.00 0.00 H new ATOM 0 HA GLN B 84 1.634 19.729 14.963 1.00 0.00 H new ATOM 0 HB2 GLN B 84 0.451 17.065 15.865 1.00 0.00 H new ATOM 0 HB3 GLN B 84 2.081 17.317 15.273 1.00 0.00 H new ATOM 0 HG2 GLN B 84 2.530 18.881 17.171 1.00 0.00 H new ATOM 0 HG3 GLN B 84 0.899 18.630 17.763 1.00 0.00 H new ATOM 0 HE21 GLN B 84 1.008 17.411 19.595 1.00 0.00 H new ATOM 0 HE22 GLN B 84 1.970 15.940 19.775 1.00 0.00 H new ATOM 640 N PHE B 85 1.217 18.260 12.777 1.00 0.00 N ATOM 641 CA PHE B 85 0.873 17.878 11.416 1.00 0.00 C ATOM 642 C PHE B 85 1.551 16.558 11.066 1.00 0.00 C ATOM 643 O PHE B 85 2.668 16.295 11.509 1.00 0.00 O ATOM 644 CB PHE B 85 1.313 18.985 10.457 1.00 0.00 C ATOM 645 CG PHE B 85 1.182 18.621 8.994 1.00 0.00 C ATOM 646 CD1 PHE B 85 -0.028 18.833 8.318 1.00 0.00 C ATOM 647 CD2 PHE B 85 2.275 18.067 8.310 1.00 0.00 C ATOM 648 CE1 PHE B 85 -0.145 18.494 6.963 1.00 0.00 C ATOM 649 CE2 PHE B 85 2.158 17.730 6.956 1.00 0.00 C ATOM 650 CZ PHE B 85 0.949 17.945 6.280 1.00 0.00 C ATOM 0 H PHE B 85 2.213 18.192 12.988 1.00 0.00 H new ATOM 0 HA PHE B 85 -0.205 17.744 11.328 1.00 0.00 H new ATOM 0 HB2 PHE B 85 0.720 19.878 10.653 1.00 0.00 H new ATOM 0 HB3 PHE B 85 2.352 19.240 10.666 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -0.871 19.258 8.842 1.00 0.00 H new ATOM 0 HD2 PHE B 85 3.208 17.900 8.829 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -1.079 18.656 6.445 1.00 0.00 H new ATOM 0 HE2 PHE B 85 3.001 17.304 6.432 1.00 0.00 H new ATOM 0 HZ PHE B 85 0.861 17.688 5.235 1.00 0.00 H new ATOM 660 N PHE B 86 0.869 15.730 10.268 1.00 0.00 N ATOM 661 CA PHE B 86 1.387 14.430 9.864 1.00 0.00 C ATOM 662 C PHE B 86 1.087 14.140 8.397 1.00 0.00 C ATOM 663 O PHE B 86 0.301 14.843 7.768 1.00 0.00 O ATOM 664 CB PHE B 86 0.777 13.349 10.757 1.00 0.00 C ATOM 665 CG PHE B 86 1.112 13.549 12.216 1.00 0.00 C ATOM 666 CD1 PHE B 86 0.358 14.434 13.001 1.00 0.00 C ATOM 667 CD2 PHE B 86 2.186 12.851 12.783 1.00 0.00 C ATOM 668 CE1 PHE B 86 0.697 14.644 14.343 1.00 0.00 C ATOM 669 CE2 PHE B 86 2.515 13.050 14.129 1.00 0.00 C ATOM 670 CZ PHE B 86 1.774 13.948 14.912 1.00 0.00 C ATOM 0 H PHE B 86 -0.053 15.946 9.888 1.00 0.00 H new ATOM 0 HA PHE B 86 2.471 14.435 9.978 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -0.306 13.348 10.633 1.00 0.00 H new ATOM 0 HB3 PHE B 86 1.136 12.371 10.436 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -0.485 14.954 12.570 1.00 0.00 H new ATOM 0 HD2 PHE B 86 2.759 12.160 12.183 1.00 0.00 H new ATOM 0 HE1 PHE B 86 0.129 15.342 14.940 1.00 0.00 H new ATOM 0 HE2 PHE B 86 3.342 12.510 14.566 1.00 0.00 H new ATOM 0 HZ PHE B 86 2.032 14.103 15.949 1.00 0.00 H new ATOM 680 N GLU B 87 1.722 13.096 7.859 1.00 0.00 N ATOM 681 CA GLU B 87 1.543 12.666 6.481 1.00 0.00 C ATOM 682 C GLU B 87 1.670 11.143 6.408 1.00 0.00 C ATOM 683 O GLU B 87 2.203 10.517 7.324 1.00 0.00 O ATOM 684 CB GLU B 87 2.594 13.368 5.613 1.00 0.00 C ATOM 685 CG GLU B 87 2.358 13.142 4.120 1.00 0.00 C ATOM 686 CD GLU B 87 3.350 13.954 3.288 1.00 0.00 C ATOM 687 OE1 GLU B 87 4.462 13.434 3.046 1.00 0.00 O ATOM 688 OE2 GLU B 87 2.990 15.087 2.902 1.00 0.00 O ATOM 0 H GLU B 87 2.383 12.521 8.381 1.00 0.00 H new ATOM 0 HA GLU B 87 0.554 12.935 6.111 1.00 0.00 H new ATOM 0 HB2 GLU B 87 2.580 14.437 5.823 1.00 0.00 H new ATOM 0 HB3 GLU B 87 3.586 13.004 5.881 1.00 0.00 H new ATOM 0 HG2 GLU B 87 2.462 12.082 3.887 1.00 0.00 H new ATOM 0 HG3 GLU B 87 1.339 13.427 3.860 1.00 0.00 H new ATOM 695 N GLY B 88 1.181 10.539 5.321 1.00 0.00 N ATOM 696 CA GLY B 88 1.229 9.097 5.144 1.00 0.00 C ATOM 697 C GLY B 88 0.690 8.697 3.776 1.00 0.00 C ATOM 698 O GLY B 88 -0.515 8.755 3.547 1.00 0.00 O ATOM 0 H GLY B 88 0.744 11.039 4.546 1.00 0.00 H new ATOM 0 HA2 GLY B 88 2.256 8.748 5.251 1.00 0.00 H new ATOM 0 HA3 GLY B 88 0.645 8.611 5.925 1.00 0.00 H new ATOM 702 N SER B 89 1.576 8.291 2.862 1.00 0.00 N ATOM 703 CA SER B 89 1.159 7.799 1.558 1.00 0.00 C ATOM 704 C SER B 89 0.825 6.309 1.630 1.00 0.00 C ATOM 705 O SER B 89 1.151 5.640 2.610 1.00 0.00 O ATOM 706 CB SER B 89 2.258 8.064 0.529 1.00 0.00 C ATOM 707 OG SER B 89 3.449 7.410 0.911 1.00 0.00 O ATOM 0 H SER B 89 2.586 8.296 3.007 1.00 0.00 H new ATOM 0 HA SER B 89 0.258 8.329 1.249 1.00 0.00 H new ATOM 0 HB2 SER B 89 1.940 7.713 -0.453 1.00 0.00 H new ATOM 0 HB3 SER B 89 2.435 9.136 0.442 1.00 0.00 H new ATOM 0 HG SER B 89 4.146 7.584 0.245 1.00 0.00 H new ATOM 713 N GLY B 90 0.172 5.784 0.590 1.00 0.00 N ATOM 714 CA GLY B 90 -0.198 4.379 0.529 1.00 0.00 C ATOM 715 C GLY B 90 -0.731 4.004 -0.848 1.00 0.00 C ATOM 716 O GLY B 90 -0.938 4.872 -1.692 1.00 0.00 O ATOM 0 H GLY B 90 -0.112 6.324 -0.228 1.00 0.00 H new ATOM 0 HA2 GLY B 90 0.669 3.762 0.766 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -0.955 4.167 1.284 1.00 0.00 H new ATOM 720 N ARG B 91 -0.955 2.705 -1.082 1.00 0.00 N ATOM 721 CA ARG B 91 -1.443 2.211 -2.366 1.00 0.00 C ATOM 722 C ARG B 91 -2.889 2.620 -2.629 1.00 0.00 C ATOM 723 O ARG B 91 -3.329 2.600 -3.774 1.00 0.00 O ATOM 724 CB ARG B 91 -1.350 0.685 -2.403 1.00 0.00 C ATOM 725 CG ARG B 91 0.103 0.215 -2.341 1.00 0.00 C ATOM 726 CD ARG B 91 0.149 -1.310 -2.411 1.00 0.00 C ATOM 727 NE ARG B 91 1.533 -1.799 -2.383 1.00 0.00 N ATOM 728 CZ ARG B 91 2.216 -2.089 -1.271 1.00 0.00 C ATOM 729 NH1 ARG B 91 1.662 -1.944 -0.068 1.00 0.00 N ATOM 730 NH2 ARG B 91 3.469 -2.528 -1.359 1.00 0.00 N ATOM 0 H ARG B 91 -0.803 1.974 -0.387 1.00 0.00 H new ATOM 0 HA ARG B 91 -0.817 2.654 -3.140 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -1.906 0.264 -1.565 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -1.816 0.312 -3.315 1.00 0.00 H new ATOM 0 HG2 ARG B 91 0.671 0.645 -3.166 1.00 0.00 H new ATOM 0 HG3 ARG B 91 0.569 0.561 -1.419 1.00 0.00 H new ATOM 0 HD2 ARG B 91 -0.406 -1.732 -1.574 1.00 0.00 H new ATOM 0 HD3 ARG B 91 -0.342 -1.650 -3.323 1.00 0.00 H new ATOM 0 HE ARG B 91 2.008 -1.927 -3.277 1.00 0.00 H new ATOM 0 HH11 ARG B 91 0.703 -1.607 0.014 1.00 0.00 H new ATOM 0 HH12 ARG B 91 2.197 -2.170 0.770 1.00 0.00 H new ATOM 0 HH21 ARG B 91 3.906 -2.643 -2.273 1.00 0.00 H new ATOM 0 HH22 ARG B 91 3.992 -2.750 -0.512 1.00 0.00 H new ATOM 744 N ASN B 92 -3.621 2.990 -1.576 1.00 0.00 N ATOM 745 CA ASN B 92 -5.014 3.395 -1.662 1.00 0.00 C ATOM 746 C ASN B 92 -5.323 4.414 -0.564 1.00 0.00 C ATOM 747 O ASN B 92 -4.479 4.700 0.285 1.00 0.00 O ATOM 748 CB ASN B 92 -5.916 2.159 -1.569 1.00 0.00 C ATOM 749 CG ASN B 92 -5.784 1.444 -0.235 1.00 0.00 C ATOM 750 OD1 ASN B 92 -6.121 1.999 0.804 1.00 0.00 O ATOM 751 ND2 ASN B 92 -5.294 0.209 -0.245 1.00 0.00 N ATOM 0 H ASN B 92 -3.250 3.015 -0.626 1.00 0.00 H new ATOM 0 HA ASN B 92 -5.207 3.875 -2.622 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -6.954 2.458 -1.717 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.666 1.469 -2.374 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -5.189 -0.305 0.630 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -5.023 -0.225 -1.127 1.00 0.00 H new ATOM 758 N LYS B 93 -6.541 4.956 -0.587 1.00 0.00 N ATOM 759 CA LYS B 93 -6.975 6.014 0.315 1.00 0.00 C ATOM 760 C LYS B 93 -6.945 5.579 1.780 1.00 0.00 C ATOM 761 O LYS B 93 -6.556 6.359 2.648 1.00 0.00 O ATOM 762 CB LYS B 93 -8.392 6.433 -0.079 1.00 0.00 C ATOM 763 CG LYS B 93 -8.468 6.822 -1.557 1.00 0.00 C ATOM 764 CD LYS B 93 -9.896 7.239 -1.914 1.00 0.00 C ATOM 765 CE LYS B 93 -10.047 7.394 -3.427 1.00 0.00 C ATOM 766 NZ LYS B 93 -9.971 6.089 -4.112 1.00 0.00 N ATOM 0 H LYS B 93 -7.263 4.665 -1.246 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.283 6.851 0.222 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -9.084 5.614 0.119 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -8.709 7.274 0.537 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -7.779 7.641 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -8.159 5.982 -2.179 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -10.601 6.493 -1.547 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -10.141 8.179 -1.420 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -11.001 7.870 -3.652 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -9.265 8.052 -3.807 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -10.355 6.179 -5.074 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -8.979 5.781 -4.163 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -10.525 5.386 -3.582 1.00 0.00 H new ATOM 780 N LYS B 94 -7.356 4.338 2.059 1.00 0.00 N ATOM 781 CA LYS B 94 -7.427 3.814 3.420 1.00 0.00 C ATOM 782 C LYS B 94 -6.032 3.618 4.003 1.00 0.00 C ATOM 783 O LYS B 94 -5.755 4.066 5.112 1.00 0.00 O ATOM 784 CB LYS B 94 -8.143 2.464 3.416 1.00 0.00 C ATOM 785 CG LYS B 94 -9.618 2.587 3.032 1.00 0.00 C ATOM 786 CD LYS B 94 -10.202 1.192 2.794 1.00 0.00 C ATOM 787 CE LYS B 94 -9.994 0.297 4.017 1.00 0.00 C ATOM 788 NZ LYS B 94 -10.414 -1.088 3.737 1.00 0.00 N ATOM 0 H LYS B 94 -7.648 3.671 1.345 1.00 0.00 H new ATOM 0 HA LYS B 94 -7.973 4.534 4.029 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -7.643 1.793 2.717 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -8.064 2.011 4.404 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -10.170 3.094 3.824 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -9.721 3.194 2.133 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -11.267 1.272 2.574 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -9.729 0.739 1.922 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -8.943 0.310 4.307 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -10.563 0.690 4.860 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -10.263 -1.674 4.583 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -11.422 -1.100 3.483 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -9.854 -1.468 2.947 1.00 0.00 H new ATOM 802 N LEU B 95 -5.160 2.945 3.249 1.00 0.00 N ATOM 803 CA LEU B 95 -3.812 2.613 3.681 1.00 0.00 C ATOM 804 C LEU B 95 -3.024 3.891 3.959 1.00 0.00 C ATOM 805 O LEU B 95 -2.240 3.951 4.904 1.00 0.00 O ATOM 806 CB LEU B 95 -3.178 1.742 2.588 1.00 0.00 C ATOM 807 CG LEU B 95 -1.885 1.013 2.975 1.00 0.00 C ATOM 808 CD1 LEU B 95 -0.647 1.887 2.793 1.00 0.00 C ATOM 809 CD2 LEU B 95 -1.928 0.469 4.402 1.00 0.00 C ATOM 0 H LEU B 95 -5.379 2.614 2.310 1.00 0.00 H new ATOM 0 HA LEU B 95 -3.814 2.051 4.615 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -3.910 0.999 2.273 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -2.971 2.372 1.723 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.812 0.169 2.289 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.241 1.324 3.081 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -0.564 2.187 1.748 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.733 2.775 3.420 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -0.990 -0.038 4.627 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -2.072 1.293 5.101 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -2.753 -0.236 4.498 1.00 0.00 H new ATOM 821 N ALA B 96 -3.237 4.916 3.132 1.00 0.00 N ATOM 822 CA ALA B 96 -2.639 6.224 3.335 1.00 0.00 C ATOM 823 C ALA B 96 -3.070 6.815 4.681 1.00 0.00 C ATOM 824 O ALA B 96 -2.223 7.251 5.461 1.00 0.00 O ATOM 825 CB ALA B 96 -3.040 7.135 2.176 1.00 0.00 C ATOM 0 H ALA B 96 -3.830 4.856 2.304 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.553 6.131 3.357 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.597 8.121 2.318 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.684 6.708 1.238 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.126 7.227 2.144 1.00 0.00 H new ATOM 831 N LYS B 97 -4.378 6.836 4.968 1.00 0.00 N ATOM 832 CA LYS B 97 -4.872 7.359 6.237 1.00 0.00 C ATOM 833 C LYS B 97 -4.372 6.509 7.395 1.00 0.00 C ATOM 834 O LYS B 97 -4.099 7.044 8.463 1.00 0.00 O ATOM 835 CB LYS B 97 -6.401 7.391 6.236 1.00 0.00 C ATOM 836 CG LYS B 97 -6.925 8.409 7.251 1.00 0.00 C ATOM 837 CD LYS B 97 -8.410 8.149 7.515 1.00 0.00 C ATOM 838 CE LYS B 97 -8.985 9.123 8.544 1.00 0.00 C ATOM 839 NZ LYS B 97 -9.171 10.469 7.974 1.00 0.00 N ATOM 0 H LYS B 97 -5.106 6.497 4.339 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.495 8.374 6.361 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.763 7.645 5.240 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.790 6.401 6.474 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -6.361 8.335 8.181 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -6.784 9.421 6.873 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -8.966 8.237 6.581 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.542 7.127 7.869 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -9.941 8.746 8.908 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.317 9.181 9.404 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -10.056 10.879 8.334 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -8.372 11.076 8.248 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -9.216 10.404 6.937 1.00 0.00 H new ATOM 853 N ALA B 98 -4.246 5.194 7.200 1.00 0.00 N ATOM 854 CA ALA B 98 -3.789 4.311 8.258 1.00 0.00 C ATOM 855 C ALA B 98 -2.342 4.629 8.625 1.00 0.00 C ATOM 856 O ALA B 98 -1.962 4.517 9.788 1.00 0.00 O ATOM 857 CB ALA B 98 -3.925 2.861 7.798 1.00 0.00 C ATOM 0 H ALA B 98 -4.455 4.725 6.319 1.00 0.00 H new ATOM 0 HA ALA B 98 -4.402 4.461 9.147 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -3.583 2.195 8.590 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.969 2.648 7.570 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -3.320 2.704 6.905 1.00 0.00 H new ATOM 863 N ARG B 99 -1.532 5.027 7.637 1.00 0.00 N ATOM 864 CA ARG B 99 -0.137 5.380 7.857 1.00 0.00 C ATOM 865 C ARG B 99 -0.023 6.727 8.567 1.00 0.00 C ATOM 866 O ARG B 99 0.698 6.847 9.555 1.00 0.00 O ATOM 867 CB ARG B 99 0.569 5.409 6.504 1.00 0.00 C ATOM 868 CG ARG B 99 2.078 5.568 6.691 1.00 0.00 C ATOM 869 CD ARG B 99 2.749 5.485 5.325 1.00 0.00 C ATOM 870 NE ARG B 99 4.205 5.612 5.433 1.00 0.00 N ATOM 871 CZ ARG B 99 5.024 5.696 4.379 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.537 5.664 3.140 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.336 5.814 4.563 1.00 0.00 N ATOM 0 H ARG B 99 -1.831 5.111 6.665 1.00 0.00 H new ATOM 0 HA ARG B 99 0.337 4.639 8.501 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.359 4.489 5.958 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.182 6.232 5.903 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.302 6.524 7.165 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.462 4.788 7.349 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.500 4.535 4.853 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.361 6.273 4.679 1.00 0.00 H new ATOM 0 HE ARG B 99 4.617 5.638 6.366 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.532 5.575 2.989 1.00 0.00 H new ATOM 0 HH12 ARG B 99 5.169 5.729 2.342 1.00 0.00 H new ATOM 0 HH21 ARG B 99 6.718 5.840 5.508 1.00 0.00 H new ATOM 0 HH22 ARG B 99 6.960 5.878 3.759 1.00 0.00 H new ATOM 887 N ALA B 100 -0.733 7.740 8.063 1.00 0.00 N ATOM 888 CA ALA B 100 -0.722 9.071 8.649 1.00 0.00 C ATOM 889 C ALA B 100 -1.340 9.056 10.047 1.00 0.00 C ATOM 890 O ALA B 100 -0.875 9.762 10.937 1.00 0.00 O ATOM 891 CB ALA B 100 -1.500 10.015 7.732 1.00 0.00 C ATOM 0 H ALA B 100 -1.328 7.655 7.239 1.00 0.00 H new ATOM 0 HA ALA B 100 0.308 9.415 8.748 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -1.501 11.018 8.159 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -1.028 10.039 6.750 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -2.527 9.662 7.633 1.00 0.00 H new ATOM 897 N ALA B 101 -2.389 8.250 10.238 1.00 0.00 N ATOM 898 CA ALA B 101 -3.070 8.131 11.516 1.00 0.00 C ATOM 899 C ALA B 101 -2.215 7.346 12.512 1.00 0.00 C ATOM 900 O ALA B 101 -2.196 7.669 13.696 1.00 0.00 O ATOM 901 CB ALA B 101 -4.414 7.441 11.288 1.00 0.00 C ATOM 0 H ALA B 101 -2.785 7.663 9.504 1.00 0.00 H new ATOM 0 HA ALA B 101 -3.236 9.122 11.940 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -4.939 7.344 12.238 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -5.016 8.035 10.600 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -4.247 6.451 10.862 1.00 0.00 H new ATOM 907 N GLN B 102 -1.505 6.314 12.044 1.00 0.00 N ATOM 908 CA GLN B 102 -0.568 5.575 12.875 1.00 0.00 C ATOM 909 C GLN B 102 0.540 6.507 13.366 1.00 0.00 C ATOM 910 O GLN B 102 0.957 6.412 14.519 1.00 0.00 O ATOM 911 CB GLN B 102 -0.005 4.405 12.062 1.00 0.00 C ATOM 912 CG GLN B 102 1.279 3.816 12.656 1.00 0.00 C ATOM 913 CD GLN B 102 1.768 2.616 11.854 1.00 0.00 C ATOM 914 OE1 GLN B 102 1.634 2.574 10.634 1.00 0.00 O ATOM 915 NE2 GLN B 102 2.342 1.624 12.530 1.00 0.00 N ATOM 0 H GLN B 102 -1.568 5.975 11.084 1.00 0.00 H new ATOM 0 HA GLN B 102 -1.073 5.176 13.755 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.759 3.621 11.996 1.00 0.00 H new ATOM 0 HB3 GLN B 102 0.195 4.741 11.045 1.00 0.00 H new ATOM 0 HG2 GLN B 102 2.055 4.581 12.677 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.099 3.516 13.688 1.00 0.00 H new ATOM 0 HE21 GLN B 102 2.440 1.687 13.543 1.00 0.00 H new ATOM 0 HE22 GLN B 102 2.685 0.801 12.035 1.00 0.00 H new ATOM 924 N SER B 103 1.020 7.407 12.501 1.00 0.00 N ATOM 925 CA SER B 103 2.039 8.371 12.892 1.00 0.00 C ATOM 926 C SER B 103 1.457 9.377 13.880 1.00 0.00 C ATOM 927 O SER B 103 2.097 9.713 14.876 1.00 0.00 O ATOM 928 CB SER B 103 2.563 9.106 11.659 1.00 0.00 C ATOM 929 OG SER B 103 3.150 8.187 10.759 1.00 0.00 O ATOM 0 H SER B 103 0.717 7.483 11.530 1.00 0.00 H new ATOM 0 HA SER B 103 2.862 7.838 13.369 1.00 0.00 H new ATOM 0 HB2 SER B 103 1.747 9.637 11.168 1.00 0.00 H new ATOM 0 HB3 SER B 103 3.297 9.855 11.957 1.00 0.00 H new ATOM 0 HG SER B 103 2.445 7.694 10.289 1.00 0.00 H new ATOM 935 N ALA B 104 0.242 9.857 13.601 1.00 0.00 N ATOM 936 CA ALA B 104 -0.444 10.815 14.451 1.00 0.00 C ATOM 937 C ALA B 104 -0.648 10.248 15.855 1.00 0.00 C ATOM 938 O ALA B 104 -0.467 10.960 16.841 1.00 0.00 O ATOM 939 CB ALA B 104 -1.786 11.162 13.805 1.00 0.00 C ATOM 0 H ALA B 104 -0.290 9.586 12.774 1.00 0.00 H new ATOM 0 HA ALA B 104 0.161 11.717 14.550 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -2.316 11.881 14.430 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -1.614 11.595 12.820 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -2.386 10.258 13.704 1.00 0.00 H new ATOM 945 N LEU B 105 -1.024 8.969 15.950 1.00 0.00 N ATOM 946 CA LEU B 105 -1.255 8.312 17.225 1.00 0.00 C ATOM 947 C LEU B 105 0.042 8.238 18.029 1.00 0.00 C ATOM 948 O LEU B 105 0.117 8.814 19.109 1.00 0.00 O ATOM 949 CB LEU B 105 -1.865 6.928 16.967 1.00 0.00 C ATOM 950 CG LEU B 105 -2.425 6.302 18.249 1.00 0.00 C ATOM 951 CD1 LEU B 105 -3.485 5.257 17.908 1.00 0.00 C ATOM 952 CD2 LEU B 105 -1.342 5.626 19.088 1.00 0.00 C ATOM 0 H LEU B 105 -1.175 8.366 15.141 1.00 0.00 H new ATOM 0 HA LEU B 105 -1.960 8.887 17.825 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -2.661 7.014 16.227 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -1.106 6.270 16.543 1.00 0.00 H new ATOM 0 HG LEU B 105 -2.857 7.118 18.829 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -3.874 4.820 18.828 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -4.299 5.730 17.358 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -3.040 4.474 17.295 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -1.790 5.199 19.985 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.871 4.834 18.505 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -0.591 6.362 19.374 1.00 0.00 H new ATOM 964 N ALA B 106 1.059 7.539 17.521 1.00 0.00 N ATOM 965 CA ALA B 106 2.293 7.317 18.262 1.00 0.00 C ATOM 966 C ALA B 106 2.936 8.615 18.760 1.00 0.00 C ATOM 967 O ALA B 106 3.552 8.619 19.825 1.00 0.00 O ATOM 968 CB ALA B 106 3.261 6.546 17.365 1.00 0.00 C ATOM 0 H ALA B 106 1.047 7.116 16.593 1.00 0.00 H new ATOM 0 HA ALA B 106 2.054 6.742 19.157 1.00 0.00 H new ATOM 0 HB1 ALA B 106 4.193 6.369 17.902 1.00 0.00 H new ATOM 0 HB2 ALA B 106 2.816 5.591 17.086 1.00 0.00 H new ATOM 0 HB3 ALA B 106 3.465 7.127 16.466 1.00 0.00 H new ATOM 974 N THR B 107 2.806 9.717 18.016 1.00 0.00 N ATOM 975 CA THR B 107 3.388 10.983 18.445 1.00 0.00 C ATOM 976 C THR B 107 2.517 11.663 19.496 1.00 0.00 C ATOM 977 O THR B 107 2.985 11.945 20.597 1.00 0.00 O ATOM 978 CB THR B 107 3.593 11.903 17.244 1.00 0.00 C ATOM 979 OG1 THR B 107 4.436 11.262 16.313 1.00 0.00 O ATOM 980 CG2 THR B 107 4.262 13.203 17.684 1.00 0.00 C ATOM 0 H THR B 107 2.309 9.755 17.126 1.00 0.00 H new ATOM 0 HA THR B 107 4.357 10.774 18.899 1.00 0.00 H new ATOM 0 HB THR B 107 2.623 12.124 16.798 1.00 0.00 H new ATOM 0 HG1 THR B 107 3.899 10.690 15.725 1.00 0.00 H new ATOM 0 HG21 THR B 107 4.403 13.851 16.819 1.00 0.00 H new ATOM 0 HG22 THR B 107 3.631 13.707 18.416 1.00 0.00 H new ATOM 0 HG23 THR B 107 5.230 12.980 18.132 1.00 0.00 H new ATOM 988 N VAL B 108 1.250 11.929 19.165 1.00 0.00 N ATOM 989 CA VAL B 108 0.349 12.669 20.041 1.00 0.00 C ATOM 990 C VAL B 108 0.019 11.876 21.305 1.00 0.00 C ATOM 991 O VAL B 108 -0.254 12.468 22.348 1.00 0.00 O ATOM 992 CB VAL B 108 -0.926 13.012 19.260 1.00 0.00 C ATOM 993 CG1 VAL B 108 -1.935 13.785 20.107 1.00 0.00 C ATOM 994 CG2 VAL B 108 -0.571 13.883 18.057 1.00 0.00 C ATOM 0 H VAL B 108 0.825 11.637 18.285 1.00 0.00 H new ATOM 0 HA VAL B 108 0.840 13.587 20.364 1.00 0.00 H new ATOM 0 HB VAL B 108 -1.373 12.066 18.954 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -2.820 14.004 19.509 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -2.220 13.185 20.971 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -1.486 14.719 20.446 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -1.478 14.126 17.503 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -0.099 14.803 18.401 1.00 0.00 H new ATOM 0 HG23 VAL B 108 0.117 13.343 17.407 1.00 0.00 H new ATOM 1004 N PHE B 109 0.040 10.543 21.223 1.00 0.00 N ATOM 1005 CA PHE B 109 -0.270 9.685 22.357 1.00 0.00 C ATOM 1006 C PHE B 109 0.999 9.263 23.085 1.00 0.00 C ATOM 1007 O PHE B 109 0.894 8.525 24.056 1.00 0.00 O ATOM 1008 CB PHE B 109 -1.011 8.419 21.912 1.00 0.00 C ATOM 1009 CG PHE B 109 -2.397 8.594 21.319 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -2.858 9.831 20.841 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.237 7.477 21.251 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -4.155 9.952 20.327 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.522 7.590 20.709 1.00 0.00 C ATOM 1014 CZ PHE B 109 -4.992 8.831 20.266 1.00 0.00 C ATOM 0 H PHE B 109 0.272 10.035 20.370 1.00 0.00 H new ATOM 0 HA PHE B 109 -0.906 10.265 23.025 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.392 7.907 21.175 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -1.094 7.757 22.774 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -2.209 10.694 20.870 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -2.892 6.522 21.619 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -4.510 10.910 19.977 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -5.153 6.717 20.632 1.00 0.00 H new ATOM 0 HZ PHE B 109 -5.996 8.924 19.879 1.00 0.00 H new ATOM 1024 N ASN B 110 2.176 9.716 22.636 1.00 0.00 N ATOM 1025 CA ASN B 110 3.482 9.405 23.214 1.00 0.00 C ATOM 1026 C ASN B 110 3.793 7.906 23.306 1.00 0.00 C ATOM 1027 O ASN B 110 4.733 7.510 23.994 1.00 0.00 O ATOM 1028 CB ASN B 110 3.658 10.170 24.536 1.00 0.00 C ATOM 1029 CG ASN B 110 3.557 9.330 25.804 1.00 0.00 C ATOM 1030 OD1 ASN B 110 4.555 9.084 26.477 1.00 0.00 O ATOM 1031 ND2 ASN B 110 2.353 8.883 26.143 1.00 0.00 N ATOM 0 H ASN B 110 2.243 10.334 21.827 1.00 0.00 H new ATOM 0 HA ASN B 110 4.245 9.758 22.520 1.00 0.00 H new ATOM 0 HB2 ASN B 110 4.631 10.661 24.524 1.00 0.00 H new ATOM 0 HB3 ASN B 110 2.905 10.957 24.582 1.00 0.00 H new ATOM 0 HD21 ASN B 110 2.237 8.318 26.984 1.00 0.00 H new ATOM 0 HD22 ASN B 110 1.544 9.105 25.562 1.00 0.00 H new ATOM 1038 N LEU B 111 3.011 7.068 22.618 1.00 0.00 N ATOM 1039 CA LEU B 111 3.131 5.618 22.704 1.00 0.00 C ATOM 1040 C LEU B 111 3.590 5.001 21.385 1.00 0.00 C ATOM 1041 O LEU B 111 3.709 5.690 20.377 1.00 0.00 O ATOM 1042 CB LEU B 111 1.787 5.041 23.158 1.00 0.00 C ATOM 1043 CG LEU B 111 1.455 5.459 24.594 1.00 0.00 C ATOM 1044 CD1 LEU B 111 -0.035 5.235 24.847 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.259 4.631 25.593 1.00 0.00 C ATOM 0 H LEU B 111 2.276 7.382 21.985 1.00 0.00 H new ATOM 0 HA LEU B 111 3.900 5.368 23.435 1.00 0.00 H new ATOM 0 HB2 LEU B 111 0.998 5.381 22.487 1.00 0.00 H new ATOM 0 HB3 LEU B 111 1.815 3.953 23.091 1.00 0.00 H new ATOM 0 HG LEU B 111 1.709 6.511 24.722 1.00 0.00 H new ATOM 0 HD11 LEU B 111 -0.279 5.530 25.867 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -0.617 5.834 24.147 1.00 0.00 H new ATOM 0 HD13 LEU B 111 -0.273 4.181 24.708 1.00 0.00 H new ATOM 0 HD21 LEU B 111 2.010 4.942 26.607 1.00 0.00 H new ATOM 0 HD22 LEU B 111 2.018 3.575 25.468 1.00 0.00 H new ATOM 0 HD23 LEU B 111 3.324 4.783 25.418 1.00 0.00 H new ATOM 1057 N HIS B 112 3.848 3.690 21.394 1.00 0.00 N ATOM 1058 CA HIS B 112 4.252 2.969 20.197 1.00 0.00 C ATOM 1059 C HIS B 112 3.023 2.389 19.498 1.00 0.00 C ATOM 1060 O HIS B 112 1.961 2.261 20.109 1.00 0.00 O ATOM 1061 CB HIS B 112 5.232 1.865 20.590 1.00 0.00 C ATOM 1062 CG HIS B 112 5.794 1.122 19.409 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.448 -0.148 19.009 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.743 1.592 18.541 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.177 -0.435 17.916 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.981 0.593 17.592 1.00 0.00 N ATOM 0 H HIS B 112 3.782 3.107 22.229 1.00 0.00 H new ATOM 0 HA HIS B 112 4.745 3.647 19.500 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.052 2.302 21.159 1.00 0.00 H new ATOM 0 HB3 HIS B 112 4.728 1.158 21.249 1.00 0.00 H new ATOM 0 HD2 HIS B 112 7.221 2.559 18.582 1.00 0.00 H new ATOM 0 HE1 HIS B 112 6.124 -1.366 17.372 1.00 0.00 H new ATOM 0 HE2 HIS B 112 7.634 0.636 16.810 1.00 0.00 H new ATOM 1074 N LEU B 113 3.166 2.036 18.217 1.00 0.00 N ATOM 1075 CA LEU B 113 2.082 1.476 17.423 1.00 0.00 C ATOM 1076 C LEU B 113 2.645 0.696 16.236 1.00 0.00 C ATOM 1077 O LEU B 113 2.614 -0.553 16.307 1.00 0.00 O ATOM 1078 CB LEU B 113 1.174 2.621 16.965 1.00 0.00 C ATOM 1079 CG LEU B 113 0.007 2.144 16.097 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -0.898 1.171 16.849 1.00 0.00 C ATOM 1081 CD2 LEU B 113 -0.817 3.369 15.723 1.00 0.00 C ATOM 1082 OXT LEU B 113 3.101 1.351 15.273 1.00 0.00 O ATOM 0 H LEU B 113 4.043 2.133 17.705 1.00 0.00 H new ATOM 0 HA LEU B 113 1.497 0.776 18.020 1.00 0.00 H new ATOM 0 HB2 LEU B 113 0.782 3.139 17.840 1.00 0.00 H new ATOM 0 HB3 LEU B 113 1.765 3.345 16.404 1.00 0.00 H new ATOM 0 HG LEU B 113 0.406 1.630 15.223 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.714 0.856 16.198 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.320 0.299 17.155 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -1.307 1.663 17.732 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -1.660 3.065 15.102 1.00 0.00 H new ATOM 0 HD22 LEU B 113 -1.188 3.848 16.629 1.00 0.00 H new ATOM 0 HD23 LEU B 113 -0.194 4.072 15.170 1.00 0.00 H new