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= -0.141 K(o=-0.14,f=-0.76) 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= -1.04 X(o=-1,f=-0.78) USER MOD Single : B 73 LYS NZ :NH3+ -152:sc= 1.27 (180deg=1.04) USER MOD Single : B 74 SER OG : rot 180:sc= 0 USER MOD Single : B 77 MET CE :methyl -140:sc= -0.0732 (180deg=-0.409) USER MOD Single : B 78 SER OG : rot -44:sc= 0.878 USER MOD Single : B 84 GLN : amide:sc= -0.0202 K(o=-0.02,f=-2.7!) USER MOD Single : B 89 SER OG : rot 180:sc= 0 USER MOD Single : B 92 ASN : amide:sc= 0.864 K(o=0.86,f=-7.4!) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 97 LYS NZ :NH3+ -99:sc= 1.81 (180deg=0.107) USER MOD Single : B 102 GLN : amide:sc= -1.33 X(o=-1.3,f=-1.4) USER MOD Single : B 103 SER OG : rot 72:sc= 0.0069 USER MOD Single : B 107 THR OG1 : rot 84:sc= 0.187 USER MOD Single : B 110 ASN : amide:sc= -1.32 K(o=-1.3,f=-0.064) USER MOD Single : B 112 HIS : no HE2:sc= 0.569 K(o=0.57,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 71 N PRO B 48 -5.172 2.056 13.331 1.00 0.00 N ATOM 72 CA PRO B 48 -4.704 3.060 14.272 1.00 0.00 C ATOM 73 C PRO B 48 -5.620 4.281 14.260 1.00 0.00 C ATOM 74 O PRO B 48 -5.520 5.141 15.133 1.00 0.00 O ATOM 75 CB PRO B 48 -3.280 3.393 13.830 1.00 0.00 C ATOM 76 CG PRO B 48 -3.282 3.097 12.333 1.00 0.00 C ATOM 77 CD PRO B 48 -4.301 1.970 12.175 1.00 0.00 C ATOM 0 HA PRO B 48 -4.715 2.703 15.302 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -3.033 4.435 14.031 1.00 0.00 H new ATOM 0 HB3 PRO B 48 -2.545 2.784 14.357 1.00 0.00 H new ATOM 0 HG2 PRO B 48 -3.567 3.975 11.754 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -2.295 2.793 11.986 1.00 0.00 H new ATOM 0 HD2 PRO B 48 -4.867 2.082 11.250 1.00 0.00 H new ATOM 0 HD3 PRO B 48 -3.806 1.000 12.130 1.00 0.00 H new ATOM 85 N VAL B 49 -6.513 4.356 13.269 1.00 0.00 N ATOM 86 CA VAL B 49 -7.496 5.424 13.160 1.00 0.00 C ATOM 87 C VAL B 49 -8.443 5.388 14.357 1.00 0.00 C ATOM 88 O VAL B 49 -8.695 6.418 14.978 1.00 0.00 O ATOM 89 CB VAL B 49 -8.277 5.267 11.849 1.00 0.00 C ATOM 90 CG1 VAL B 49 -9.274 6.416 11.704 1.00 0.00 C ATOM 91 CG2 VAL B 49 -7.322 5.297 10.657 1.00 0.00 C ATOM 0 H VAL B 49 -6.570 3.669 12.517 1.00 0.00 H new ATOM 0 HA VAL B 49 -6.987 6.388 13.155 1.00 0.00 H new ATOM 0 HB VAL B 49 -8.803 4.313 11.871 1.00 0.00 H new ATOM 0 HG11 VAL B 49 -9.827 6.302 10.772 1.00 0.00 H new ATOM 0 HG12 VAL B 49 -9.970 6.402 12.543 1.00 0.00 H new ATOM 0 HG13 VAL B 49 -8.737 7.365 11.693 1.00 0.00 H new ATOM 0 HG21 VAL B 49 -7.889 5.185 9.733 1.00 0.00 H new ATOM 0 HG22 VAL B 49 -6.789 6.248 10.642 1.00 0.00 H new ATOM 0 HG23 VAL B 49 -6.605 4.480 10.744 1.00 0.00 H new ATOM 101 N MET B 50 -8.968 4.202 14.684 1.00 0.00 N ATOM 102 CA MET B 50 -9.906 4.037 15.783 1.00 0.00 C ATOM 103 C MET B 50 -9.228 4.229 17.134 1.00 0.00 C ATOM 104 O MET B 50 -9.681 5.045 17.934 1.00 0.00 O ATOM 105 CB MET B 50 -10.548 2.649 15.704 1.00 0.00 C ATOM 106 CG MET B 50 -11.798 2.692 14.830 1.00 0.00 C ATOM 107 SD MET B 50 -13.132 3.688 15.545 1.00 0.00 S ATOM 108 CE MET B 50 -14.401 3.440 14.280 1.00 0.00 C ATOM 0 H MET B 50 -8.751 3.336 14.191 1.00 0.00 H new ATOM 0 HA MET B 50 -10.676 4.803 15.692 1.00 0.00 H new ATOM 0 HB2 MET B 50 -9.835 1.934 15.295 1.00 0.00 H new ATOM 0 HB3 MET B 50 -10.808 2.303 16.705 1.00 0.00 H new ATOM 0 HG2 MET B 50 -11.536 3.095 13.852 1.00 0.00 H new ATOM 0 HG3 MET B 50 -12.157 1.675 14.670 1.00 0.00 H new ATOM 0 HE1 MET B 50 -15.303 3.986 14.557 1.00 0.00 H new ATOM 0 HE2 MET B 50 -14.035 3.806 13.321 1.00 0.00 H new ATOM 0 HE3 MET B 50 -14.631 2.378 14.199 1.00 0.00 H new ATOM 118 N ILE B 51 -8.145 3.494 17.407 1.00 0.00 N ATOM 119 CA ILE B 51 -7.503 3.589 18.709 1.00 0.00 C ATOM 120 C ILE B 51 -7.093 5.027 19.027 1.00 0.00 C ATOM 121 O ILE B 51 -7.064 5.396 20.197 1.00 0.00 O ATOM 122 CB ILE B 51 -6.318 2.625 18.816 1.00 0.00 C ATOM 123 CG1 ILE B 51 -5.416 2.708 17.589 1.00 0.00 C ATOM 124 CG2 ILE B 51 -6.855 1.204 18.996 1.00 0.00 C ATOM 125 CD1 ILE B 51 -4.114 1.938 17.814 1.00 0.00 C ATOM 0 H ILE B 51 -7.707 2.842 16.756 1.00 0.00 H new ATOM 0 HA ILE B 51 -8.234 3.290 19.460 1.00 0.00 H new ATOM 0 HB ILE B 51 -5.711 2.904 19.677 1.00 0.00 H new ATOM 0 HG12 ILE B 51 -5.937 2.303 16.722 1.00 0.00 H new ATOM 0 HG13 ILE B 51 -5.192 3.752 17.367 1.00 0.00 H new ATOM 0 HG21 ILE B 51 -6.021 0.507 19.074 1.00 0.00 H new ATOM 0 HG22 ILE B 51 -7.455 1.154 19.905 1.00 0.00 H new ATOM 0 HG23 ILE B 51 -7.472 0.937 18.138 1.00 0.00 H new ATOM 0 HD11 ILE B 51 -3.489 2.013 16.924 1.00 0.00 H new ATOM 0 HD12 ILE B 51 -3.584 2.361 18.667 1.00 0.00 H new ATOM 0 HD13 ILE B 51 -4.340 0.890 18.011 1.00 0.00 H new ATOM 137 N LEU B 52 -6.780 5.843 18.013 1.00 0.00 N ATOM 138 CA LEU B 52 -6.525 7.260 18.229 1.00 0.00 C ATOM 139 C LEU B 52 -7.845 7.930 18.608 1.00 0.00 C ATOM 140 O LEU B 52 -7.948 8.590 19.640 1.00 0.00 O ATOM 141 CB LEU B 52 -5.936 7.860 16.945 1.00 0.00 C ATOM 142 CG LEU B 52 -5.297 9.240 17.145 1.00 0.00 C ATOM 143 CD1 LEU B 52 -4.626 9.656 15.837 1.00 0.00 C ATOM 144 CD2 LEU B 52 -6.309 10.325 17.515 1.00 0.00 C ATOM 0 H LEU B 52 -6.699 5.542 17.042 1.00 0.00 H new ATOM 0 HA LEU B 52 -5.808 7.417 19.035 1.00 0.00 H new ATOM 0 HB2 LEU B 52 -5.186 7.177 16.546 1.00 0.00 H new ATOM 0 HB3 LEU B 52 -6.725 7.940 16.197 1.00 0.00 H new ATOM 0 HG LEU B 52 -4.589 9.149 17.969 1.00 0.00 H new ATOM 0 HD11 LEU B 52 -4.165 10.636 15.960 1.00 0.00 H new ATOM 0 HD12 LEU B 52 -3.861 8.926 15.572 1.00 0.00 H new ATOM 0 HD13 LEU B 52 -5.372 9.703 15.044 1.00 0.00 H new ATOM 0 HD21 LEU B 52 -5.792 11.276 17.642 1.00 0.00 H new ATOM 0 HD22 LEU B 52 -7.050 10.418 16.721 1.00 0.00 H new ATOM 0 HD23 LEU B 52 -6.807 10.055 18.446 1.00 0.00 H new ATOM 156 N ASN B 53 -8.854 7.746 17.752 1.00 0.00 N ATOM 157 CA ASN B 53 -10.186 8.307 17.898 1.00 0.00 C ATOM 158 C ASN B 53 -10.959 7.701 19.080 1.00 0.00 C ATOM 159 O ASN B 53 -12.149 7.972 19.234 1.00 0.00 O ATOM 160 CB ASN B 53 -10.929 8.101 16.575 1.00 0.00 C ATOM 161 CG ASN B 53 -12.092 9.069 16.409 1.00 0.00 C ATOM 162 OD1 ASN B 53 -11.921 10.279 16.528 1.00 0.00 O ATOM 163 ND2 ASN B 53 -13.281 8.546 16.133 1.00 0.00 N ATOM 0 H ASN B 53 -8.755 7.180 16.909 1.00 0.00 H new ATOM 0 HA ASN B 53 -10.103 9.370 18.125 1.00 0.00 H new ATOM 0 HB2 ASN B 53 -10.233 8.228 15.746 1.00 0.00 H new ATOM 0 HB3 ASN B 53 -11.301 7.078 16.525 1.00 0.00 H new ATOM 0 HD21 ASN B 53 -14.090 9.155 16.013 1.00 0.00 H new ATOM 0 HD22 ASN B 53 -13.385 7.535 16.041 1.00 0.00 H new ATOM 170 N GLU B 54 -10.305 6.886 19.916 1.00 0.00 N ATOM 171 CA GLU B 54 -10.922 6.292 21.099 1.00 0.00 C ATOM 172 C GLU B 54 -10.143 6.748 22.322 1.00 0.00 C ATOM 173 O GLU B 54 -10.712 6.972 23.388 1.00 0.00 O ATOM 174 CB GLU B 54 -10.870 4.765 21.030 1.00 0.00 C ATOM 175 CG GLU B 54 -11.914 4.172 20.089 1.00 0.00 C ATOM 176 CD GLU B 54 -11.815 2.648 20.111 1.00 0.00 C ATOM 177 OE1 GLU B 54 -12.366 2.047 21.060 1.00 0.00 O ATOM 178 OE2 GLU B 54 -11.189 2.089 19.182 1.00 0.00 O ATOM 0 H GLU B 54 -9.328 6.621 19.787 1.00 0.00 H new ATOM 0 HA GLU B 54 -11.964 6.606 21.153 1.00 0.00 H new ATOM 0 HB2 GLU B 54 -9.877 4.456 20.703 1.00 0.00 H new ATOM 0 HB3 GLU B 54 -11.017 4.357 22.030 1.00 0.00 H new ATOM 0 HG2 GLU B 54 -12.913 4.486 20.393 1.00 0.00 H new ATOM 0 HG3 GLU B 54 -11.758 4.542 19.076 1.00 0.00 H new ATOM 185 N LEU B 55 -8.827 6.879 22.145 1.00 0.00 N ATOM 186 CA LEU B 55 -7.928 7.414 23.139 1.00 0.00 C ATOM 187 C LEU B 55 -8.282 8.871 23.416 1.00 0.00 C ATOM 188 O LEU B 55 -8.570 9.232 24.556 1.00 0.00 O ATOM 189 CB LEU B 55 -6.507 7.283 22.593 1.00 0.00 C ATOM 190 CG LEU B 55 -5.818 5.988 23.026 1.00 0.00 C ATOM 191 CD1 LEU B 55 -4.513 5.813 22.253 1.00 0.00 C ATOM 192 CD2 LEU B 55 -5.497 6.010 24.520 1.00 0.00 C ATOM 0 H LEU B 55 -8.357 6.606 21.282 1.00 0.00 H new ATOM 0 HA LEU B 55 -8.010 6.871 24.080 1.00 0.00 H new ATOM 0 HB2 LEU B 55 -6.537 7.326 21.504 1.00 0.00 H new ATOM 0 HB3 LEU B 55 -5.914 8.134 22.930 1.00 0.00 H new ATOM 0 HG LEU B 55 -6.498 5.162 22.818 1.00 0.00 H new ATOM 0 HD11 LEU B 55 -4.026 4.889 22.565 1.00 0.00 H new ATOM 0 HD12 LEU B 55 -4.726 5.768 21.185 1.00 0.00 H new ATOM 0 HD13 LEU B 55 -3.854 6.657 22.456 1.00 0.00 H new ATOM 0 HD21 LEU B 55 -5.008 5.077 24.801 1.00 0.00 H new ATOM 0 HD22 LEU B 55 -4.834 6.847 24.737 1.00 0.00 H new ATOM 0 HD23 LEU B 55 -6.420 6.121 25.089 1.00 0.00 H new ATOM 204 N ARG B 56 -8.261 9.707 22.374 1.00 0.00 N ATOM 205 CA ARG B 56 -8.666 11.097 22.484 1.00 0.00 C ATOM 206 C ARG B 56 -9.066 11.625 21.105 1.00 0.00 C ATOM 207 O ARG B 56 -8.202 12.059 20.344 1.00 0.00 O ATOM 208 CB ARG B 56 -7.532 11.931 23.094 1.00 0.00 C ATOM 209 CG ARG B 56 -7.921 13.404 23.256 1.00 0.00 C ATOM 210 CD ARG B 56 -9.186 13.582 24.100 1.00 0.00 C ATOM 211 NE ARG B 56 -9.040 12.990 25.434 1.00 0.00 N ATOM 212 CZ ARG B 56 -10.005 12.977 26.357 1.00 0.00 C ATOM 213 NH1 ARG B 56 -11.191 13.532 26.111 1.00 0.00 N ATOM 214 NH2 ARG B 56 -9.786 12.407 27.540 1.00 0.00 N ATOM 0 H ARG B 56 -7.963 9.434 21.438 1.00 0.00 H new ATOM 0 HA ARG B 56 -9.529 11.175 23.145 1.00 0.00 H new ATOM 0 HB2 ARG B 56 -7.263 11.519 24.066 1.00 0.00 H new ATOM 0 HB3 ARG B 56 -6.648 11.858 22.461 1.00 0.00 H new ATOM 0 HG2 ARG B 56 -7.097 13.946 23.721 1.00 0.00 H new ATOM 0 HG3 ARG B 56 -8.078 13.846 22.272 1.00 0.00 H new ATOM 0 HD2 ARG B 56 -9.412 14.644 24.197 1.00 0.00 H new ATOM 0 HD3 ARG B 56 -10.031 13.122 23.589 1.00 0.00 H new ATOM 0 HE ARG B 56 -8.145 12.561 25.672 1.00 0.00 H new ATOM 0 HH11 ARG B 56 -11.370 13.974 25.209 1.00 0.00 H new ATOM 0 HH12 ARG B 56 -11.920 13.515 26.825 1.00 0.00 H new ATOM 0 HH21 ARG B 56 -8.881 11.981 27.741 1.00 0.00 H new ATOM 0 HH22 ARG B 56 -10.523 12.397 28.245 1.00 0.00 H new ATOM 228 N PRO B 57 -10.363 11.598 20.768 1.00 0.00 N ATOM 229 CA PRO B 57 -10.868 12.115 19.508 1.00 0.00 C ATOM 230 C PRO B 57 -10.822 13.644 19.508 1.00 0.00 C ATOM 231 O PRO B 57 -10.454 14.256 20.510 1.00 0.00 O ATOM 232 CB PRO B 57 -12.302 11.594 19.418 1.00 0.00 C ATOM 233 CG PRO B 57 -12.727 11.514 20.881 1.00 0.00 C ATOM 234 CD PRO B 57 -11.444 11.069 21.579 1.00 0.00 C ATOM 0 HA PRO B 57 -10.274 11.794 18.652 1.00 0.00 H new ATOM 0 HB2 PRO B 57 -12.942 12.268 18.848 1.00 0.00 H new ATOM 0 HB3 PRO B 57 -12.348 10.621 18.930 1.00 0.00 H new ATOM 0 HG2 PRO B 57 -13.078 12.476 21.254 1.00 0.00 H new ATOM 0 HG3 PRO B 57 -13.537 10.800 21.029 1.00 0.00 H new ATOM 0 HD2 PRO B 57 -11.396 11.454 22.597 1.00 0.00 H new ATOM 0 HD3 PRO B 57 -11.390 9.982 21.647 1.00 0.00 H new ATOM 242 N GLY B 58 -11.197 14.262 18.385 1.00 0.00 N ATOM 243 CA GLY B 58 -11.195 15.712 18.261 1.00 0.00 C ATOM 244 C GLY B 58 -10.002 16.195 17.446 1.00 0.00 C ATOM 245 O GLY B 58 -9.155 16.931 17.951 1.00 0.00 O ATOM 0 H GLY B 58 -11.507 13.772 17.546 1.00 0.00 H new ATOM 0 HA2 GLY B 58 -12.120 16.040 17.786 1.00 0.00 H new ATOM 0 HA3 GLY B 58 -11.168 16.164 19.252 1.00 0.00 H new ATOM 249 N LEU B 59 -9.941 15.775 16.182 1.00 0.00 N ATOM 250 CA LEU B 59 -8.863 16.101 15.267 1.00 0.00 C ATOM 251 C LEU B 59 -9.423 16.521 13.914 1.00 0.00 C ATOM 252 O LEU B 59 -10.637 16.602 13.731 1.00 0.00 O ATOM 253 CB LEU B 59 -7.948 14.885 15.124 1.00 0.00 C ATOM 254 CG LEU B 59 -8.711 13.561 15.126 1.00 0.00 C ATOM 255 CD1 LEU B 59 -9.742 13.494 14.006 1.00 0.00 C ATOM 256 CD2 LEU B 59 -7.669 12.481 14.900 1.00 0.00 C ATOM 0 H LEU B 59 -10.660 15.185 15.763 1.00 0.00 H new ATOM 0 HA LEU B 59 -8.287 16.938 15.662 1.00 0.00 H new ATOM 0 HB2 LEU B 59 -7.382 14.970 14.197 1.00 0.00 H new ATOM 0 HB3 LEU B 59 -7.225 14.883 15.940 1.00 0.00 H new ATOM 0 HG LEU B 59 -9.251 13.443 16.065 1.00 0.00 H new ATOM 0 HD11 LEU B 59 -10.260 12.536 14.045 1.00 0.00 H new ATOM 0 HD12 LEU B 59 -10.463 14.302 14.127 1.00 0.00 H new ATOM 0 HD13 LEU B 59 -9.241 13.596 13.043 1.00 0.00 H new ATOM 0 HD21 LEU B 59 -8.153 11.504 14.891 1.00 0.00 H new ATOM 0 HD22 LEU B 59 -7.172 12.649 13.944 1.00 0.00 H new ATOM 0 HD23 LEU B 59 -6.932 12.513 15.702 1.00 0.00 H new ATOM 268 N LYS B 60 -8.524 16.791 12.963 1.00 0.00 N ATOM 269 CA LYS B 60 -8.903 17.227 11.630 1.00 0.00 C ATOM 270 C LYS B 60 -8.010 16.590 10.569 1.00 0.00 C ATOM 271 O LYS B 60 -6.861 16.999 10.406 1.00 0.00 O ATOM 272 CB LYS B 60 -8.799 18.752 11.551 1.00 0.00 C ATOM 273 CG LYS B 60 -9.770 19.452 12.506 1.00 0.00 C ATOM 274 CD LYS B 60 -9.345 20.902 12.733 1.00 0.00 C ATOM 275 CE LYS B 60 -8.044 20.924 13.536 1.00 0.00 C ATOM 276 NZ LYS B 60 -7.630 22.306 13.845 1.00 0.00 N ATOM 0 H LYS B 60 -7.517 16.711 13.102 1.00 0.00 H new ATOM 0 HA LYS B 60 -9.929 16.914 11.438 1.00 0.00 H new ATOM 0 HB2 LYS B 60 -7.779 19.057 11.786 1.00 0.00 H new ATOM 0 HB3 LYS B 60 -9.001 19.075 10.530 1.00 0.00 H new ATOM 0 HG2 LYS B 60 -10.779 19.423 12.094 1.00 0.00 H new ATOM 0 HG3 LYS B 60 -9.799 18.922 13.458 1.00 0.00 H new ATOM 0 HD2 LYS B 60 -9.205 21.407 11.777 1.00 0.00 H new ATOM 0 HD3 LYS B 60 -10.126 21.443 13.268 1.00 0.00 H new ATOM 0 HE2 LYS B 60 -8.176 20.366 14.463 1.00 0.00 H new ATOM 0 HE3 LYS B 60 -7.257 20.424 12.972 1.00 0.00 H new ATOM 0 HZ1 LYS B 60 -6.745 22.289 14.390 1.00 0.00 H new ATOM 0 HZ2 LYS B 60 -7.481 22.830 12.959 1.00 0.00 H new ATOM 0 HZ3 LYS B 60 -8.372 22.774 14.404 1.00 0.00 H new ATOM 290 N TYR B 61 -8.525 15.594 9.842 1.00 0.00 N ATOM 291 CA TYR B 61 -7.792 14.988 8.740 1.00 0.00 C ATOM 292 C TYR B 61 -7.954 15.812 7.470 1.00 0.00 C ATOM 293 O TYR B 61 -8.951 16.509 7.284 1.00 0.00 O ATOM 294 CB TYR B 61 -8.299 13.566 8.492 1.00 0.00 C ATOM 295 CG TYR B 61 -7.826 12.571 9.527 1.00 0.00 C ATOM 296 CD1 TYR B 61 -8.481 12.480 10.762 1.00 0.00 C ATOM 297 CD2 TYR B 61 -6.728 11.744 9.251 1.00 0.00 C ATOM 298 CE1 TYR B 61 -8.031 11.572 11.729 1.00 0.00 C ATOM 299 CE2 TYR B 61 -6.287 10.814 10.201 1.00 0.00 C ATOM 300 CZ TYR B 61 -6.941 10.725 11.448 1.00 0.00 C ATOM 301 OH TYR B 61 -6.518 9.823 12.378 1.00 0.00 O ATOM 0 H TYR B 61 -9.449 15.193 10.002 1.00 0.00 H new ATOM 0 HA TYR B 61 -6.736 14.957 9.008 1.00 0.00 H new ATOM 0 HB2 TYR B 61 -9.389 13.574 8.478 1.00 0.00 H new ATOM 0 HB3 TYR B 61 -7.970 13.238 7.506 1.00 0.00 H new ATOM 0 HD1 TYR B 61 -9.333 13.110 10.969 1.00 0.00 H new ATOM 0 HD2 TYR B 61 -6.220 11.824 8.301 1.00 0.00 H new ATOM 0 HE1 TYR B 61 -8.520 11.521 12.691 1.00 0.00 H new ATOM 0 HE2 TYR B 61 -5.450 10.168 9.980 1.00 0.00 H new ATOM 0 HH TYR B 61 -7.278 9.541 12.929 1.00 0.00 H new ATOM 311 N ASP B 62 -6.951 15.716 6.598 1.00 0.00 N ATOM 312 CA ASP B 62 -6.966 16.334 5.283 1.00 0.00 C ATOM 313 C ASP B 62 -6.327 15.399 4.261 1.00 0.00 C ATOM 314 O ASP B 62 -5.127 15.149 4.310 1.00 0.00 O ATOM 315 CB ASP B 62 -6.242 17.679 5.311 1.00 0.00 C ATOM 316 CG ASP B 62 -7.047 18.744 6.055 1.00 0.00 C ATOM 317 OD1 ASP B 62 -8.040 19.227 5.467 1.00 0.00 O ATOM 318 OD2 ASP B 62 -6.666 19.063 7.203 1.00 0.00 O ATOM 0 H ASP B 62 -6.094 15.198 6.793 1.00 0.00 H new ATOM 0 HA ASP B 62 -8.001 16.515 4.993 1.00 0.00 H new ATOM 0 HB2 ASP B 62 -5.270 17.558 5.790 1.00 0.00 H new ATOM 0 HB3 ASP B 62 -6.055 18.012 4.290 1.00 0.00 H new ATOM 323 N PHE B 63 -7.131 14.879 3.333 1.00 0.00 N ATOM 324 CA PHE B 63 -6.643 14.054 2.238 1.00 0.00 C ATOM 325 C PHE B 63 -5.819 14.898 1.271 1.00 0.00 C ATOM 326 O PHE B 63 -6.095 16.084 1.089 1.00 0.00 O ATOM 327 CB PHE B 63 -7.854 13.467 1.513 1.00 0.00 C ATOM 328 CG PHE B 63 -7.558 12.858 0.161 1.00 0.00 C ATOM 329 CD1 PHE B 63 -7.186 11.510 0.054 1.00 0.00 C ATOM 330 CD2 PHE B 63 -7.658 13.646 -0.996 1.00 0.00 C ATOM 331 CE1 PHE B 63 -6.915 10.953 -1.203 1.00 0.00 C ATOM 332 CE2 PHE B 63 -7.387 13.089 -2.254 1.00 0.00 C ATOM 333 CZ PHE B 63 -7.018 11.741 -2.358 1.00 0.00 C ATOM 0 H PHE B 63 -8.141 15.021 3.323 1.00 0.00 H new ATOM 0 HA PHE B 63 -6.007 13.257 2.623 1.00 0.00 H new ATOM 0 HB2 PHE B 63 -8.303 12.703 2.148 1.00 0.00 H new ATOM 0 HB3 PHE B 63 -8.598 14.253 1.385 1.00 0.00 H new ATOM 0 HD1 PHE B 63 -7.108 10.900 0.942 1.00 0.00 H new ATOM 0 HD2 PHE B 63 -7.944 14.684 -0.917 1.00 0.00 H new ATOM 0 HE1 PHE B 63 -6.626 9.915 -1.282 1.00 0.00 H new ATOM 0 HE2 PHE B 63 -7.463 13.699 -3.142 1.00 0.00 H new ATOM 0 HZ PHE B 63 -6.813 11.310 -3.327 1.00 0.00 H new ATOM 343 N LEU B 64 -4.809 14.280 0.653 1.00 0.00 N ATOM 344 CA LEU B 64 -3.958 14.915 -0.340 1.00 0.00 C ATOM 345 C LEU B 64 -3.873 14.031 -1.589 1.00 0.00 C ATOM 346 O LEU B 64 -4.144 12.828 -1.543 1.00 0.00 O ATOM 347 CB LEU B 64 -2.558 15.180 0.232 1.00 0.00 C ATOM 348 CG LEU B 64 -2.394 16.442 1.091 1.00 0.00 C ATOM 349 CD1 LEU B 64 -3.123 17.660 0.528 1.00 0.00 C ATOM 350 CD2 LEU B 64 -2.877 16.213 2.515 1.00 0.00 C ATOM 0 H LEU B 64 -4.561 13.308 0.836 1.00 0.00 H new ATOM 0 HA LEU B 64 -4.394 15.875 -0.615 1.00 0.00 H new ATOM 0 HB2 LEU B 64 -2.267 14.319 0.833 1.00 0.00 H new ATOM 0 HB3 LEU B 64 -1.856 15.240 -0.600 1.00 0.00 H new ATOM 0 HG LEU B 64 -1.324 16.650 1.081 1.00 0.00 H new ATOM 0 HD11 LEU B 64 -2.964 18.515 1.185 1.00 0.00 H new ATOM 0 HD12 LEU B 64 -2.736 17.889 -0.465 1.00 0.00 H new ATOM 0 HD13 LEU B 64 -4.190 17.447 0.462 1.00 0.00 H new ATOM 0 HD21 LEU B 64 -2.746 17.127 3.095 1.00 0.00 H new ATOM 0 HD22 LEU B 64 -3.932 15.939 2.502 1.00 0.00 H new ATOM 0 HD23 LEU B 64 -2.299 15.409 2.970 1.00 0.00 H new ATOM 362 N SER B 65 -3.489 14.668 -2.702 1.00 0.00 N ATOM 363 CA SER B 65 -3.546 14.147 -4.064 1.00 0.00 C ATOM 364 C SER B 65 -2.859 12.798 -4.282 1.00 0.00 C ATOM 365 O SER B 65 -2.229 12.239 -3.387 1.00 0.00 O ATOM 366 CB SER B 65 -2.970 15.199 -5.017 1.00 0.00 C ATOM 367 OG SER B 65 -1.621 15.471 -4.692 1.00 0.00 O ATOM 0 H SER B 65 -3.109 15.614 -2.669 1.00 0.00 H new ATOM 0 HA SER B 65 -4.598 13.950 -4.269 1.00 0.00 H new ATOM 0 HB2 SER B 65 -3.039 14.844 -6.045 1.00 0.00 H new ATOM 0 HB3 SER B 65 -3.557 16.115 -4.956 1.00 0.00 H new ATOM 0 HG SER B 65 -1.265 16.143 -5.310 1.00 0.00 H new ATOM 373 N GLU B 66 -2.995 12.277 -5.506 1.00 0.00 N ATOM 374 CA GLU B 66 -2.518 10.954 -5.883 1.00 0.00 C ATOM 375 C GLU B 66 -1.499 11.008 -7.021 1.00 0.00 C ATOM 376 O GLU B 66 -1.252 12.061 -7.607 1.00 0.00 O ATOM 377 CB GLU B 66 -3.716 10.068 -6.250 1.00 0.00 C ATOM 378 CG GLU B 66 -4.792 10.770 -7.088 1.00 0.00 C ATOM 379 CD GLU B 66 -4.234 11.461 -8.330 1.00 0.00 C ATOM 380 OE1 GLU B 66 -3.819 10.736 -9.261 1.00 0.00 O ATOM 381 OE2 GLU B 66 -4.231 12.712 -8.335 1.00 0.00 O ATOM 0 H GLU B 66 -3.448 12.776 -6.271 1.00 0.00 H new ATOM 0 HA GLU B 66 -1.997 10.522 -5.029 1.00 0.00 H new ATOM 0 HB2 GLU B 66 -3.354 9.199 -6.800 1.00 0.00 H new ATOM 0 HB3 GLU B 66 -4.172 9.697 -5.332 1.00 0.00 H new ATOM 0 HG2 GLU B 66 -5.540 10.038 -7.393 1.00 0.00 H new ATOM 0 HG3 GLU B 66 -5.302 11.508 -6.468 1.00 0.00 H new ATOM 388 N SER B 67 -0.906 9.849 -7.327 1.00 0.00 N ATOM 389 CA SER B 67 0.068 9.698 -8.397 1.00 0.00 C ATOM 390 C SER B 67 0.197 8.230 -8.804 1.00 0.00 C ATOM 391 O SER B 67 -0.414 7.353 -8.194 1.00 0.00 O ATOM 392 CB SER B 67 1.425 10.226 -7.923 1.00 0.00 C ATOM 393 OG SER B 67 1.873 9.485 -6.806 1.00 0.00 O ATOM 0 H SER B 67 -1.097 8.981 -6.827 1.00 0.00 H new ATOM 0 HA SER B 67 -0.267 10.267 -9.264 1.00 0.00 H new ATOM 0 HB2 SER B 67 2.153 10.156 -8.731 1.00 0.00 H new ATOM 0 HB3 SER B 67 1.342 11.280 -7.660 1.00 0.00 H new ATOM 0 HG SER B 67 2.742 9.830 -6.512 1.00 0.00 H new ATOM 399 N GLY B 68 0.996 7.966 -9.844 1.00 0.00 N ATOM 400 CA GLY B 68 1.298 6.621 -10.315 1.00 0.00 C ATOM 401 C GLY B 68 0.273 6.098 -11.316 1.00 0.00 C ATOM 402 O GLY B 68 -0.757 6.726 -11.562 1.00 0.00 O ATOM 0 H GLY B 68 1.456 8.697 -10.387 1.00 0.00 H new ATOM 0 HA2 GLY B 68 2.285 6.617 -10.778 1.00 0.00 H new ATOM 0 HA3 GLY B 68 1.343 5.944 -9.462 1.00 0.00 H new ATOM 406 N GLU B 69 0.576 4.931 -11.891 1.00 0.00 N ATOM 407 CA GLU B 69 -0.298 4.250 -12.833 1.00 0.00 C ATOM 408 C GLU B 69 -1.422 3.530 -12.087 1.00 0.00 C ATOM 409 O GLU B 69 -1.437 3.510 -10.860 1.00 0.00 O ATOM 410 CB GLU B 69 0.519 3.248 -13.651 1.00 0.00 C ATOM 411 CG GLU B 69 1.627 3.941 -14.448 1.00 0.00 C ATOM 412 CD GLU B 69 1.062 4.977 -15.417 1.00 0.00 C ATOM 413 OE1 GLU B 69 0.322 4.565 -16.339 1.00 0.00 O ATOM 414 OE2 GLU B 69 1.372 6.174 -15.231 1.00 0.00 O ATOM 0 H GLU B 69 1.447 4.432 -11.709 1.00 0.00 H new ATOM 0 HA GLU B 69 -0.744 4.984 -13.504 1.00 0.00 H new ATOM 0 HB2 GLU B 69 0.959 2.506 -12.984 1.00 0.00 H new ATOM 0 HB3 GLU B 69 -0.140 2.712 -14.334 1.00 0.00 H new ATOM 0 HG2 GLU B 69 2.321 4.426 -13.761 1.00 0.00 H new ATOM 0 HG3 GLU B 69 2.196 3.196 -15.003 1.00 0.00 H new ATOM 421 N SER B 70 -2.370 2.933 -12.815 1.00 0.00 N ATOM 422 CA SER B 70 -3.502 2.253 -12.193 1.00 0.00 C ATOM 423 C SER B 70 -3.069 1.036 -11.379 1.00 0.00 C ATOM 424 O SER B 70 -3.688 0.727 -10.364 1.00 0.00 O ATOM 425 CB SER B 70 -4.481 1.801 -13.276 1.00 0.00 C ATOM 426 OG SER B 70 -4.910 2.911 -14.038 1.00 0.00 O ATOM 0 H SER B 70 -2.373 2.909 -13.835 1.00 0.00 H new ATOM 0 HA SER B 70 -3.975 2.962 -11.513 1.00 0.00 H new ATOM 0 HB2 SER B 70 -4.003 1.067 -13.925 1.00 0.00 H new ATOM 0 HB3 SER B 70 -5.340 1.310 -12.818 1.00 0.00 H new ATOM 0 HG SER B 70 -5.535 2.611 -14.730 1.00 0.00 H new ATOM 432 N HIS B 71 -2.011 0.345 -11.815 1.00 0.00 N ATOM 433 CA HIS B 71 -1.529 -0.872 -11.172 1.00 0.00 C ATOM 434 C HIS B 71 -0.587 -0.581 -10.002 1.00 0.00 C ATOM 435 O HIS B 71 -0.166 -1.508 -9.312 1.00 0.00 O ATOM 436 CB HIS B 71 -0.805 -1.719 -12.216 1.00 0.00 C ATOM 437 CG HIS B 71 0.344 -0.990 -12.861 1.00 0.00 C ATOM 438 ND1 HIS B 71 0.277 -0.253 -14.021 1.00 0.00 N ATOM 439 CD2 HIS B 71 1.633 -0.938 -12.406 1.00 0.00 C ATOM 440 CE1 HIS B 71 1.503 0.250 -14.248 1.00 0.00 C ATOM 441 NE2 HIS B 71 2.366 -0.145 -13.295 1.00 0.00 N ATOM 0 H HIS B 71 -1.464 0.620 -12.631 1.00 0.00 H new ATOM 0 HA HIS B 71 -2.389 -1.404 -10.765 1.00 0.00 H new ATOM 0 HB2 HIS B 71 -0.434 -2.629 -11.745 1.00 0.00 H new ATOM 0 HB3 HIS B 71 -1.514 -2.024 -12.986 1.00 0.00 H new ATOM 0 HD2 HIS B 71 2.016 -1.422 -11.520 1.00 0.00 H new ATOM 0 HE1 HIS B 71 1.760 0.885 -15.083 1.00 0.00 H new ATOM 0 HE2 HIS B 71 3.357 0.087 -13.233 1.00 0.00 H new ATOM 449 N ALA B 72 -0.256 0.693 -9.777 1.00 0.00 N ATOM 450 CA ALA B 72 0.686 1.103 -8.746 1.00 0.00 C ATOM 451 C ALA B 72 0.236 2.410 -8.093 1.00 0.00 C ATOM 452 O ALA B 72 1.044 3.108 -7.481 1.00 0.00 O ATOM 453 CB ALA B 72 2.071 1.249 -9.378 1.00 0.00 C ATOM 0 H ALA B 72 -0.640 1.471 -10.313 1.00 0.00 H new ATOM 0 HA ALA B 72 0.727 0.347 -7.961 1.00 0.00 H new ATOM 0 HB1 ALA B 72 2.788 1.556 -8.617 1.00 0.00 H new ATOM 0 HB2 ALA B 72 2.380 0.294 -9.803 1.00 0.00 H new ATOM 0 HB3 ALA B 72 2.034 2.001 -10.166 1.00 0.00 H new ATOM 459 N LYS B 73 -1.053 2.737 -8.227 1.00 0.00 N ATOM 460 CA LYS B 73 -1.617 3.997 -7.770 1.00 0.00 C ATOM 461 C LYS B 73 -1.333 4.223 -6.288 1.00 0.00 C ATOM 462 O LYS B 73 -1.268 3.271 -5.511 1.00 0.00 O ATOM 463 CB LYS B 73 -3.125 3.985 -8.041 1.00 0.00 C ATOM 464 CG LYS B 73 -3.722 5.392 -8.043 1.00 0.00 C ATOM 465 CD LYS B 73 -3.326 6.136 -9.320 1.00 0.00 C ATOM 466 CE LYS B 73 -3.791 7.588 -9.243 1.00 0.00 C ATOM 467 NZ LYS B 73 -3.417 8.324 -10.464 1.00 0.00 N ATOM 0 H LYS B 73 -1.738 2.120 -8.663 1.00 0.00 H new ATOM 0 HA LYS B 73 -1.152 4.819 -8.314 1.00 0.00 H new ATOM 0 HB2 LYS B 73 -3.316 3.510 -9.003 1.00 0.00 H new ATOM 0 HB3 LYS B 73 -3.624 3.381 -7.283 1.00 0.00 H new ATOM 0 HG2 LYS B 73 -4.808 5.334 -7.970 1.00 0.00 H new ATOM 0 HG3 LYS B 73 -3.373 5.943 -7.170 1.00 0.00 H new ATOM 0 HD2 LYS B 73 -2.245 6.098 -9.452 1.00 0.00 H new ATOM 0 HD3 LYS B 73 -3.771 5.649 -10.188 1.00 0.00 H new ATOM 0 HE2 LYS B 73 -4.872 7.621 -9.110 1.00 0.00 H new ATOM 0 HE3 LYS B 73 -3.348 8.071 -8.372 1.00 0.00 H new ATOM 0 HZ1 LYS B 73 -3.294 9.332 -10.238 1.00 0.00 H new ATOM 0 HZ2 LYS B 73 -2.526 7.942 -10.840 1.00 0.00 H new ATOM 0 HZ3 LYS B 73 -4.167 8.218 -11.177 1.00 0.00 H new ATOM 481 N SER B 74 -1.165 5.492 -5.907 1.00 0.00 N ATOM 482 CA SER B 74 -0.945 5.885 -4.524 1.00 0.00 C ATOM 483 C SER B 74 -1.706 7.168 -4.221 1.00 0.00 C ATOM 484 O SER B 74 -2.052 7.922 -5.128 1.00 0.00 O ATOM 485 CB SER B 74 0.548 6.091 -4.268 1.00 0.00 C ATOM 486 OG SER B 74 1.248 4.878 -4.448 1.00 0.00 O ATOM 0 H SER B 74 -1.179 6.277 -6.559 1.00 0.00 H new ATOM 0 HA SER B 74 -1.309 5.093 -3.870 1.00 0.00 H new ATOM 0 HB2 SER B 74 0.939 6.849 -4.947 1.00 0.00 H new ATOM 0 HB3 SER B 74 0.702 6.461 -3.254 1.00 0.00 H new ATOM 0 HG SER B 74 2.203 5.024 -4.283 1.00 0.00 H new ATOM 492 N PHE B 75 -1.965 7.406 -2.935 1.00 0.00 N ATOM 493 CA PHE B 75 -2.709 8.549 -2.431 1.00 0.00 C ATOM 494 C PHE B 75 -2.066 8.988 -1.123 1.00 0.00 C ATOM 495 O PHE B 75 -1.150 8.319 -0.645 1.00 0.00 O ATOM 496 CB PHE B 75 -4.167 8.141 -2.182 1.00 0.00 C ATOM 497 CG PHE B 75 -4.835 7.455 -3.353 1.00 0.00 C ATOM 498 CD1 PHE B 75 -4.528 6.118 -3.641 1.00 0.00 C ATOM 499 CD2 PHE B 75 -5.757 8.145 -4.152 1.00 0.00 C ATOM 500 CE1 PHE B 75 -5.117 5.477 -4.736 1.00 0.00 C ATOM 501 CE2 PHE B 75 -6.351 7.506 -5.249 1.00 0.00 C ATOM 502 CZ PHE B 75 -6.027 6.174 -5.544 1.00 0.00 C ATOM 0 H PHE B 75 -1.649 6.782 -2.193 1.00 0.00 H new ATOM 0 HA PHE B 75 -2.692 9.366 -3.153 1.00 0.00 H new ATOM 0 HB2 PHE B 75 -4.203 7.476 -1.319 1.00 0.00 H new ATOM 0 HB3 PHE B 75 -4.741 9.031 -1.923 1.00 0.00 H new ATOM 0 HD1 PHE B 75 -3.833 5.580 -3.014 1.00 0.00 H new ATOM 0 HD2 PHE B 75 -6.010 9.170 -3.922 1.00 0.00 H new ATOM 0 HE1 PHE B 75 -4.872 4.449 -4.958 1.00 0.00 H new ATOM 0 HE2 PHE B 75 -7.058 8.039 -5.867 1.00 0.00 H new ATOM 0 HZ PHE B 75 -6.479 5.684 -6.394 1.00 0.00 H new ATOM 512 N VAL B 76 -2.517 10.093 -0.525 1.00 0.00 N ATOM 513 CA VAL B 76 -1.976 10.446 0.779 1.00 0.00 C ATOM 514 C VAL B 76 -3.017 11.139 1.646 1.00 0.00 C ATOM 515 O VAL B 76 -3.997 11.689 1.154 1.00 0.00 O ATOM 516 CB VAL B 76 -0.669 11.245 0.606 1.00 0.00 C ATOM 517 CG1 VAL B 76 -0.733 12.221 -0.565 1.00 0.00 C ATOM 518 CG2 VAL B 76 -0.252 12.008 1.862 1.00 0.00 C ATOM 0 H VAL B 76 -3.220 10.728 -0.903 1.00 0.00 H new ATOM 0 HA VAL B 76 -1.718 9.538 1.324 1.00 0.00 H new ATOM 0 HB VAL B 76 0.086 10.485 0.402 1.00 0.00 H new ATOM 0 HG11 VAL B 76 0.212 12.758 -0.643 1.00 0.00 H new ATOM 0 HG12 VAL B 76 -0.915 11.670 -1.488 1.00 0.00 H new ATOM 0 HG13 VAL B 76 -1.542 12.933 -0.402 1.00 0.00 H new ATOM 0 HG21 VAL B 76 0.675 12.548 1.669 1.00 0.00 H new ATOM 0 HG22 VAL B 76 -1.034 12.717 2.134 1.00 0.00 H new ATOM 0 HG23 VAL B 76 -0.099 11.305 2.681 1.00 0.00 H new ATOM 528 N MET B 77 -2.782 11.100 2.959 1.00 0.00 N ATOM 529 CA MET B 77 -3.579 11.784 3.957 1.00 0.00 C ATOM 530 C MET B 77 -2.639 12.611 4.820 1.00 0.00 C ATOM 531 O MET B 77 -1.447 12.326 4.914 1.00 0.00 O ATOM 532 CB MET B 77 -4.274 10.767 4.872 1.00 0.00 C ATOM 533 CG MET B 77 -5.369 9.952 4.187 1.00 0.00 C ATOM 534 SD MET B 77 -6.773 10.910 3.564 1.00 0.00 S ATOM 535 CE MET B 77 -7.374 11.646 5.106 1.00 0.00 C ATOM 0 H MET B 77 -2.006 10.573 3.361 1.00 0.00 H new ATOM 0 HA MET B 77 -4.327 12.402 3.460 1.00 0.00 H new ATOM 0 HB2 MET B 77 -3.525 10.084 5.272 1.00 0.00 H new ATOM 0 HB3 MET B 77 -4.708 11.296 5.721 1.00 0.00 H new ATOM 0 HG2 MET B 77 -4.925 9.406 3.355 1.00 0.00 H new ATOM 0 HG3 MET B 77 -5.742 9.210 4.893 1.00 0.00 H new ATOM 0 HE1 MET B 77 -8.464 11.639 5.112 1.00 0.00 H new ATOM 0 HE2 MET B 77 -7.003 11.069 5.953 1.00 0.00 H new ATOM 0 HE3 MET B 77 -7.017 12.673 5.182 1.00 0.00 H new ATOM 545 N SER B 78 -3.193 13.639 5.452 1.00 0.00 N ATOM 546 CA SER B 78 -2.522 14.380 6.499 1.00 0.00 C ATOM 547 C SER B 78 -3.505 14.563 7.646 1.00 0.00 C ATOM 548 O SER B 78 -4.696 14.291 7.490 1.00 0.00 O ATOM 549 CB SER B 78 -2.005 15.715 5.968 1.00 0.00 C ATOM 550 OG SER B 78 -3.083 16.544 5.596 1.00 0.00 O ATOM 0 H SER B 78 -4.132 13.981 5.245 1.00 0.00 H new ATOM 0 HA SER B 78 -1.650 13.834 6.858 1.00 0.00 H new ATOM 0 HB2 SER B 78 -1.404 16.209 6.731 1.00 0.00 H new ATOM 0 HB3 SER B 78 -1.355 15.546 5.110 1.00 0.00 H new ATOM 0 HG SER B 78 -3.740 16.020 5.093 1.00 0.00 H new ATOM 556 N VAL B 79 -3.025 15.022 8.801 1.00 0.00 N ATOM 557 CA VAL B 79 -3.902 15.231 9.941 1.00 0.00 C ATOM 558 C VAL B 79 -3.415 16.412 10.764 1.00 0.00 C ATOM 559 O VAL B 79 -2.265 16.832 10.647 1.00 0.00 O ATOM 560 CB VAL B 79 -3.955 13.986 10.842 1.00 0.00 C ATOM 561 CG1 VAL B 79 -5.325 13.873 11.503 1.00 0.00 C ATOM 562 CG2 VAL B 79 -3.590 12.679 10.143 1.00 0.00 C ATOM 0 H VAL B 79 -2.045 15.252 8.967 1.00 0.00 H new ATOM 0 HA VAL B 79 -4.902 15.429 9.555 1.00 0.00 H new ATOM 0 HB VAL B 79 -3.183 14.135 11.597 1.00 0.00 H new ATOM 0 HG11 VAL B 79 -5.350 12.988 12.138 1.00 0.00 H new ATOM 0 HG12 VAL B 79 -5.511 14.760 12.109 1.00 0.00 H new ATOM 0 HG13 VAL B 79 -6.094 13.790 10.735 1.00 0.00 H new ATOM 0 HG21 VAL B 79 -3.655 11.856 10.854 1.00 0.00 H new ATOM 0 HG22 VAL B 79 -4.281 12.502 9.319 1.00 0.00 H new ATOM 0 HG23 VAL B 79 -2.573 12.745 9.756 1.00 0.00 H new ATOM 572 N VAL B 80 -4.308 16.940 11.600 1.00 0.00 N ATOM 573 CA VAL B 80 -3.990 17.942 12.597 1.00 0.00 C ATOM 574 C VAL B 80 -4.598 17.472 13.907 1.00 0.00 C ATOM 575 O VAL B 80 -5.817 17.474 14.068 1.00 0.00 O ATOM 576 CB VAL B 80 -4.509 19.322 12.195 1.00 0.00 C ATOM 577 CG1 VAL B 80 -4.180 20.333 13.294 1.00 0.00 C ATOM 578 CG2 VAL B 80 -3.854 19.789 10.897 1.00 0.00 C ATOM 0 H VAL B 80 -5.292 16.672 11.597 1.00 0.00 H new ATOM 0 HA VAL B 80 -2.910 18.052 12.697 1.00 0.00 H new ATOM 0 HB VAL B 80 -5.587 19.252 12.051 1.00 0.00 H new ATOM 0 HG11 VAL B 80 -4.551 21.317 13.006 1.00 0.00 H new ATOM 0 HG12 VAL B 80 -4.654 20.025 14.226 1.00 0.00 H new ATOM 0 HG13 VAL B 80 -3.100 20.379 13.435 1.00 0.00 H new ATOM 0 HG21 VAL B 80 -4.238 20.773 10.629 1.00 0.00 H new ATOM 0 HG22 VAL B 80 -2.774 19.846 11.034 1.00 0.00 H new ATOM 0 HG23 VAL B 80 -4.082 19.082 10.100 1.00 0.00 H new ATOM 588 N VAL B 81 -3.737 17.068 14.839 1.00 0.00 N ATOM 589 CA VAL B 81 -4.165 16.489 16.104 1.00 0.00 C ATOM 590 C VAL B 81 -3.483 17.225 17.251 1.00 0.00 C ATOM 591 O VAL B 81 -2.261 17.357 17.253 1.00 0.00 O ATOM 592 CB VAL B 81 -3.798 15.000 16.139 1.00 0.00 C ATOM 593 CG1 VAL B 81 -4.405 14.339 17.376 1.00 0.00 C ATOM 594 CG2 VAL B 81 -4.299 14.267 14.895 1.00 0.00 C ATOM 0 H VAL B 81 -2.724 17.134 14.735 1.00 0.00 H new ATOM 0 HA VAL B 81 -5.246 16.588 16.207 1.00 0.00 H new ATOM 0 HB VAL B 81 -2.710 14.934 16.170 1.00 0.00 H new ATOM 0 HG11 VAL B 81 -4.139 13.282 17.391 1.00 0.00 H new ATOM 0 HG12 VAL B 81 -4.020 14.823 18.273 1.00 0.00 H new ATOM 0 HG13 VAL B 81 -5.490 14.439 17.347 1.00 0.00 H new ATOM 0 HG21 VAL B 81 -4.020 13.215 14.956 1.00 0.00 H new ATOM 0 HG22 VAL B 81 -5.384 14.352 14.835 1.00 0.00 H new ATOM 0 HG23 VAL B 81 -3.850 14.710 14.006 1.00 0.00 H new ATOM 604 N ASP B 82 -4.264 17.702 18.226 1.00 0.00 N ATOM 605 CA ASP B 82 -3.769 18.452 19.377 1.00 0.00 C ATOM 606 C ASP B 82 -2.984 19.711 18.978 1.00 0.00 C ATOM 607 O ASP B 82 -2.373 20.361 19.826 1.00 0.00 O ATOM 608 CB ASP B 82 -2.961 17.513 20.280 1.00 0.00 C ATOM 609 CG ASP B 82 -2.607 18.156 21.620 1.00 0.00 C ATOM 610 OD1 ASP B 82 -3.547 18.608 22.311 1.00 0.00 O ATOM 611 OD2 ASP B 82 -1.397 18.191 21.943 1.00 0.00 O ATOM 0 H ASP B 82 -5.276 17.573 18.234 1.00 0.00 H new ATOM 0 HA ASP B 82 -4.624 18.827 19.939 1.00 0.00 H new ATOM 0 HB2 ASP B 82 -3.533 16.602 20.457 1.00 0.00 H new ATOM 0 HB3 ASP B 82 -2.045 17.220 19.767 1.00 0.00 H new ATOM 616 N GLY B 83 -2.994 20.062 17.688 1.00 0.00 N ATOM 617 CA GLY B 83 -2.299 21.224 17.151 1.00 0.00 C ATOM 618 C GLY B 83 -1.078 20.825 16.329 1.00 0.00 C ATOM 619 O GLY B 83 -0.516 21.657 15.619 1.00 0.00 O ATOM 0 H GLY B 83 -3.498 19.531 16.977 1.00 0.00 H new ATOM 0 HA2 GLY B 83 -2.983 21.801 16.529 1.00 0.00 H new ATOM 0 HA3 GLY B 83 -1.989 21.873 17.970 1.00 0.00 H new ATOM 623 N GLN B 84 -0.666 19.558 16.420 1.00 0.00 N ATOM 624 CA GLN B 84 0.442 19.034 15.642 1.00 0.00 C ATOM 625 C GLN B 84 -0.039 18.715 14.228 1.00 0.00 C ATOM 626 O GLN B 84 -1.233 18.796 13.951 1.00 0.00 O ATOM 627 CB GLN B 84 0.978 17.770 16.319 1.00 0.00 C ATOM 628 CG GLN B 84 1.528 18.104 17.705 1.00 0.00 C ATOM 629 CD GLN B 84 2.137 16.885 18.381 1.00 0.00 C ATOM 630 OE1 GLN B 84 2.968 16.193 17.801 1.00 0.00 O ATOM 631 NE2 GLN B 84 1.732 16.608 19.618 1.00 0.00 N ATOM 0 H GLN B 84 -1.097 18.871 17.039 1.00 0.00 H new ATOM 0 HA GLN B 84 1.241 19.773 15.585 1.00 0.00 H new ATOM 0 HB2 GLN B 84 0.183 17.030 16.405 1.00 0.00 H new ATOM 0 HB3 GLN B 84 1.762 17.326 15.706 1.00 0.00 H new ATOM 0 HG2 GLN B 84 2.282 18.886 17.618 1.00 0.00 H new ATOM 0 HG3 GLN B 84 0.727 18.502 18.328 1.00 0.00 H new ATOM 0 HE21 GLN B 84 1.040 17.203 20.073 1.00 0.00 H new ATOM 0 HE22 GLN B 84 2.114 15.801 20.111 1.00 0.00 H new ATOM 640 N PHE B 85 0.881 18.351 13.332 1.00 0.00 N ATOM 641 CA PHE B 85 0.541 17.996 11.962 1.00 0.00 C ATOM 642 C PHE B 85 1.256 16.708 11.564 1.00 0.00 C ATOM 643 O PHE B 85 2.382 16.461 11.992 1.00 0.00 O ATOM 644 CB PHE B 85 0.924 19.142 11.025 1.00 0.00 C ATOM 645 CG PHE B 85 0.779 18.799 9.557 1.00 0.00 C ATOM 646 CD1 PHE B 85 -0.457 18.953 8.914 1.00 0.00 C ATOM 647 CD2 PHE B 85 1.886 18.322 8.838 1.00 0.00 C ATOM 648 CE1 PHE B 85 -0.588 18.631 7.556 1.00 0.00 C ATOM 649 CE2 PHE B 85 1.755 18.002 7.480 1.00 0.00 C ATOM 650 CZ PHE B 85 0.520 18.158 6.839 1.00 0.00 C ATOM 0 H PHE B 85 1.878 18.296 13.540 1.00 0.00 H new ATOM 0 HA PHE B 85 -0.533 17.828 11.886 1.00 0.00 H new ATOM 0 HB2 PHE B 85 0.302 20.008 11.250 1.00 0.00 H new ATOM 0 HB3 PHE B 85 1.956 19.432 11.222 1.00 0.00 H new ATOM 0 HD1 PHE B 85 -1.310 19.320 9.466 1.00 0.00 H new ATOM 0 HD2 PHE B 85 2.839 18.202 9.332 1.00 0.00 H new ATOM 0 HE1 PHE B 85 -1.542 18.747 7.063 1.00 0.00 H new ATOM 0 HE2 PHE B 85 2.607 17.635 6.927 1.00 0.00 H new ATOM 0 HZ PHE B 85 0.421 17.914 5.792 1.00 0.00 H new ATOM 660 N PHE B 86 0.592 15.891 10.742 1.00 0.00 N ATOM 661 CA PHE B 86 1.135 14.617 10.293 1.00 0.00 C ATOM 662 C PHE B 86 0.795 14.348 8.831 1.00 0.00 C ATOM 663 O PHE B 86 -0.053 15.021 8.251 1.00 0.00 O ATOM 664 CB PHE B 86 0.576 13.509 11.186 1.00 0.00 C ATOM 665 CG PHE B 86 0.940 13.708 12.637 1.00 0.00 C ATOM 666 CD1 PHE B 86 0.109 14.463 13.479 1.00 0.00 C ATOM 667 CD2 PHE B 86 2.116 13.142 13.138 1.00 0.00 C ATOM 668 CE1 PHE B 86 0.471 14.669 14.817 1.00 0.00 C ATOM 669 CE2 PHE B 86 2.471 13.338 14.477 1.00 0.00 C ATOM 670 CZ PHE B 86 1.652 14.101 15.319 1.00 0.00 C ATOM 0 H PHE B 86 -0.336 16.099 10.372 1.00 0.00 H new ATOM 0 HA PHE B 86 2.222 14.646 10.368 1.00 0.00 H new ATOM 0 HB2 PHE B 86 -0.509 13.477 11.086 1.00 0.00 H new ATOM 0 HB3 PHE B 86 0.956 12.545 10.847 1.00 0.00 H new ATOM 0 HD1 PHE B 86 -0.809 14.885 13.096 1.00 0.00 H new ATOM 0 HD2 PHE B 86 2.750 12.554 12.492 1.00 0.00 H new ATOM 0 HE1 PHE B 86 -0.159 15.265 15.462 1.00 0.00 H new ATOM 0 HE2 PHE B 86 3.380 12.900 14.863 1.00 0.00 H new ATOM 0 HZ PHE B 86 1.929 14.252 16.352 1.00 0.00 H new ATOM 680 N GLU B 87 1.467 13.356 8.240 1.00 0.00 N ATOM 681 CA GLU B 87 1.259 12.952 6.858 1.00 0.00 C ATOM 682 C GLU B 87 1.457 11.438 6.736 1.00 0.00 C ATOM 683 O GLU B 87 2.062 10.819 7.612 1.00 0.00 O ATOM 684 CB GLU B 87 2.238 13.728 5.970 1.00 0.00 C ATOM 685 CG GLU B 87 1.949 13.530 4.481 1.00 0.00 C ATOM 686 CD GLU B 87 2.869 14.402 3.632 1.00 0.00 C ATOM 687 OE1 GLU B 87 3.989 13.935 3.328 1.00 0.00 O ATOM 688 OE2 GLU B 87 2.446 15.529 3.293 1.00 0.00 O ATOM 0 H GLU B 87 2.180 12.807 8.720 1.00 0.00 H new ATOM 0 HA GLU B 87 0.244 13.180 6.534 1.00 0.00 H new ATOM 0 HB2 GLU B 87 2.182 14.789 6.211 1.00 0.00 H new ATOM 0 HB3 GLU B 87 3.256 13.405 6.187 1.00 0.00 H new ATOM 0 HG2 GLU B 87 2.086 12.482 4.215 1.00 0.00 H new ATOM 0 HG3 GLU B 87 0.909 13.779 4.271 1.00 0.00 H new ATOM 695 N GLY B 88 0.954 10.836 5.655 1.00 0.00 N ATOM 696 CA GLY B 88 1.062 9.402 5.445 1.00 0.00 C ATOM 697 C GLY B 88 0.472 8.995 4.100 1.00 0.00 C ATOM 698 O GLY B 88 -0.746 8.999 3.935 1.00 0.00 O ATOM 0 H GLY B 88 0.465 11.331 4.909 1.00 0.00 H new ATOM 0 HA2 GLY B 88 2.109 9.103 5.491 1.00 0.00 H new ATOM 0 HA3 GLY B 88 0.545 8.875 6.246 1.00 0.00 H new ATOM 702 N SER B 89 1.326 8.643 3.135 1.00 0.00 N ATOM 703 CA SER B 89 0.868 8.150 1.844 1.00 0.00 C ATOM 704 C SER B 89 0.566 6.654 1.913 1.00 0.00 C ATOM 705 O SER B 89 0.939 5.983 2.875 1.00 0.00 O ATOM 706 CB SER B 89 1.919 8.443 0.774 1.00 0.00 C ATOM 707 OG SER B 89 3.139 7.814 1.107 1.00 0.00 O ATOM 0 H SER B 89 2.340 8.692 3.229 1.00 0.00 H new ATOM 0 HA SER B 89 -0.055 8.665 1.578 1.00 0.00 H new ATOM 0 HB2 SER B 89 1.571 8.088 -0.196 1.00 0.00 H new ATOM 0 HB3 SER B 89 2.068 9.519 0.685 1.00 0.00 H new ATOM 0 HG SER B 89 3.806 8.006 0.415 1.00 0.00 H new ATOM 713 N GLY B 90 -0.111 6.125 0.891 1.00 0.00 N ATOM 714 CA GLY B 90 -0.447 4.714 0.823 1.00 0.00 C ATOM 715 C GLY B 90 -0.964 4.339 -0.562 1.00 0.00 C ATOM 716 O GLY B 90 -1.186 5.212 -1.397 1.00 0.00 O ATOM 0 H GLY B 90 -0.438 6.668 0.092 1.00 0.00 H new ATOM 0 HA2 GLY B 90 0.433 4.116 1.061 1.00 0.00 H new ATOM 0 HA3 GLY B 90 -1.203 4.481 1.572 1.00 0.00 H new ATOM 720 N ARG B 91 -1.157 3.038 -0.811 1.00 0.00 N ATOM 721 CA ARG B 91 -1.653 2.564 -2.098 1.00 0.00 C ATOM 722 C ARG B 91 -3.112 2.954 -2.317 1.00 0.00 C ATOM 723 O ARG B 91 -3.561 3.020 -3.458 1.00 0.00 O ATOM 724 CB ARG B 91 -1.539 1.042 -2.174 1.00 0.00 C ATOM 725 CG ARG B 91 -0.080 0.588 -2.135 1.00 0.00 C ATOM 726 CD ARG B 91 -0.019 -0.932 -2.278 1.00 0.00 C ATOM 727 NE ARG B 91 1.369 -1.412 -2.246 1.00 0.00 N ATOM 728 CZ ARG B 91 2.030 -1.753 -1.136 1.00 0.00 C ATOM 729 NH1 ARG B 91 1.447 -1.681 0.059 1.00 0.00 N ATOM 730 NH2 ARG B 91 3.290 -2.172 -1.219 1.00 0.00 N ATOM 0 H ARG B 91 -0.975 2.298 -0.133 1.00 0.00 H new ATOM 0 HA ARG B 91 -1.045 3.031 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG B 91 -2.083 0.593 -1.343 1.00 0.00 H new ATOM 0 HB3 ARG B 91 -2.008 0.686 -3.091 1.00 0.00 H new ATOM 0 HG2 ARG B 91 0.482 1.063 -2.939 1.00 0.00 H new ATOM 0 HG3 ARG B 91 0.383 0.895 -1.197 1.00 0.00 H new ATOM 0 HD2 ARG B 91 -0.587 -1.399 -1.473 1.00 0.00 H new ATOM 0 HD3 ARG B 91 -0.489 -1.231 -3.215 1.00 0.00 H new ATOM 0 HE ARG B 91 1.863 -1.491 -3.135 1.00 0.00 H new ATOM 0 HH11 ARG B 91 0.481 -1.362 0.137 1.00 0.00 H new ATOM 0 HH12 ARG B 91 1.966 -1.945 0.896 1.00 0.00 H new ATOM 0 HH21 ARG B 91 3.749 -2.232 -2.128 1.00 0.00 H new ATOM 0 HH22 ARG B 91 3.797 -2.433 -0.374 1.00 0.00 H new ATOM 744 N ASN B 92 -3.845 3.212 -1.233 1.00 0.00 N ATOM 745 CA ASN B 92 -5.248 3.588 -1.288 1.00 0.00 C ATOM 746 C ASN B 92 -5.566 4.574 -0.165 1.00 0.00 C ATOM 747 O ASN B 92 -4.731 4.829 0.702 1.00 0.00 O ATOM 748 CB ASN B 92 -6.121 2.330 -1.216 1.00 0.00 C ATOM 749 CG ASN B 92 -5.943 1.573 0.091 1.00 0.00 C ATOM 750 OD1 ASN B 92 -6.367 2.044 1.140 1.00 0.00 O ATOM 751 ND2 ASN B 92 -5.318 0.403 0.042 1.00 0.00 N ATOM 0 H ASN B 92 -3.472 3.164 -0.285 1.00 0.00 H new ATOM 0 HA ASN B 92 -5.464 4.088 -2.232 1.00 0.00 H new ATOM 0 HB2 ASN B 92 -7.168 2.611 -1.330 1.00 0.00 H new ATOM 0 HB3 ASN B 92 -5.875 1.672 -2.050 1.00 0.00 H new ATOM 0 HD21 ASN B 92 -5.177 -0.136 0.896 1.00 0.00 H new ATOM 0 HD22 ASN B 92 -4.979 0.043 -0.850 1.00 0.00 H new ATOM 758 N LYS B 93 -6.780 5.129 -0.186 1.00 0.00 N ATOM 759 CA LYS B 93 -7.218 6.157 0.751 1.00 0.00 C ATOM 760 C LYS B 93 -7.188 5.677 2.202 1.00 0.00 C ATOM 761 O LYS B 93 -6.785 6.427 3.089 1.00 0.00 O ATOM 762 CB LYS B 93 -8.635 6.589 0.365 1.00 0.00 C ATOM 763 CG LYS B 93 -8.641 7.244 -1.020 1.00 0.00 C ATOM 764 CD LYS B 93 -10.067 7.522 -1.500 1.00 0.00 C ATOM 765 CE LYS B 93 -10.784 6.212 -1.833 1.00 0.00 C ATOM 766 NZ LYS B 93 -12.142 6.461 -2.348 1.00 0.00 N ATOM 0 H LYS B 93 -7.495 4.870 -0.866 1.00 0.00 H new ATOM 0 HA LYS B 93 -6.527 6.998 0.689 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -9.298 5.724 0.367 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -9.022 7.289 1.106 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -8.079 8.177 -0.985 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -8.135 6.594 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -10.619 8.060 -0.729 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -10.042 8.164 -2.380 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -10.208 5.658 -2.574 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -10.840 5.588 -0.941 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -12.603 5.554 -2.565 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -12.698 6.969 -1.630 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -12.085 7.036 -3.213 1.00 0.00 H new ATOM 780 N LYS B 94 -7.611 4.434 2.453 1.00 0.00 N ATOM 781 CA LYS B 94 -7.691 3.879 3.800 1.00 0.00 C ATOM 782 C LYS B 94 -6.303 3.595 4.368 1.00 0.00 C ATOM 783 O LYS B 94 -6.049 3.859 5.542 1.00 0.00 O ATOM 784 CB LYS B 94 -8.521 2.593 3.754 1.00 0.00 C ATOM 785 CG LYS B 94 -9.983 2.923 3.435 1.00 0.00 C ATOM 786 CD LYS B 94 -10.766 1.677 3.020 1.00 0.00 C ATOM 787 CE LYS B 94 -10.778 0.601 4.104 1.00 0.00 C ATOM 788 NZ LYS B 94 -11.526 -0.581 3.639 1.00 0.00 N ATOM 0 H LYS B 94 -7.907 3.786 1.723 1.00 0.00 H new ATOM 0 HA LYS B 94 -8.167 4.608 4.456 1.00 0.00 H new ATOM 0 HB2 LYS B 94 -8.119 1.918 2.999 1.00 0.00 H new ATOM 0 HB3 LYS B 94 -8.457 2.075 4.711 1.00 0.00 H new ATOM 0 HG2 LYS B 94 -10.453 3.374 4.309 1.00 0.00 H new ATOM 0 HG3 LYS B 94 -10.023 3.662 2.634 1.00 0.00 H new ATOM 0 HD2 LYS B 94 -11.792 1.960 2.783 1.00 0.00 H new ATOM 0 HD3 LYS B 94 -10.330 1.265 2.110 1.00 0.00 H new ATOM 0 HE2 LYS B 94 -9.756 0.318 4.357 1.00 0.00 H new ATOM 0 HE3 LYS B 94 -11.234 0.995 5.013 1.00 0.00 H new ATOM 0 HZ1 LYS B 94 -11.528 -1.306 4.384 1.00 0.00 H new ATOM 0 HZ2 LYS B 94 -12.505 -0.308 3.420 1.00 0.00 H new ATOM 0 HZ3 LYS B 94 -11.074 -0.964 2.784 1.00 0.00 H new ATOM 802 N LEU B 95 -5.405 3.058 3.538 1.00 0.00 N ATOM 803 CA LEU B 95 -4.050 2.726 3.946 1.00 0.00 C ATOM 804 C LEU B 95 -3.280 4.005 4.267 1.00 0.00 C ATOM 805 O LEU B 95 -2.516 4.050 5.230 1.00 0.00 O ATOM 806 CB LEU B 95 -3.403 1.920 2.811 1.00 0.00 C ATOM 807 CG LEU B 95 -2.093 1.202 3.162 1.00 0.00 C ATOM 808 CD1 LEU B 95 -0.877 2.114 3.035 1.00 0.00 C ATOM 809 CD2 LEU B 95 -2.128 0.581 4.557 1.00 0.00 C ATOM 0 H LEU B 95 -5.605 2.843 2.561 1.00 0.00 H new ATOM 0 HA LEU B 95 -4.043 2.121 4.852 1.00 0.00 H new ATOM 0 HB2 LEU B 95 -4.121 1.177 2.464 1.00 0.00 H new ATOM 0 HB3 LEU B 95 -3.213 2.594 1.975 1.00 0.00 H new ATOM 0 HG LEU B 95 -1.996 0.400 2.430 1.00 0.00 H new ATOM 0 HD11 LEU B 95 0.024 1.558 3.294 1.00 0.00 H new ATOM 0 HD12 LEU B 95 -0.798 2.475 2.009 1.00 0.00 H new ATOM 0 HD13 LEU B 95 -0.986 2.962 3.710 1.00 0.00 H new ATOM 0 HD21 LEU B 95 -1.179 0.085 4.758 1.00 0.00 H new ATOM 0 HD22 LEU B 95 -2.294 1.362 5.299 1.00 0.00 H new ATOM 0 HD23 LEU B 95 -2.937 -0.148 4.611 1.00 0.00 H new ATOM 821 N ALA B 96 -3.484 5.048 3.459 1.00 0.00 N ATOM 822 CA ALA B 96 -2.864 6.343 3.680 1.00 0.00 C ATOM 823 C ALA B 96 -3.276 6.918 5.038 1.00 0.00 C ATOM 824 O ALA B 96 -2.430 7.417 5.779 1.00 0.00 O ATOM 825 CB ALA B 96 -3.268 7.279 2.542 1.00 0.00 C ATOM 0 H ALA B 96 -4.084 5.012 2.635 1.00 0.00 H new ATOM 0 HA ALA B 96 -1.780 6.234 3.691 1.00 0.00 H new ATOM 0 HB1 ALA B 96 -2.810 8.256 2.694 1.00 0.00 H new ATOM 0 HB2 ALA B 96 -2.930 6.864 1.592 1.00 0.00 H new ATOM 0 HB3 ALA B 96 -4.353 7.386 2.526 1.00 0.00 H new ATOM 831 N LYS B 97 -4.571 6.855 5.375 1.00 0.00 N ATOM 832 CA LYS B 97 -5.047 7.349 6.661 1.00 0.00 C ATOM 833 C LYS B 97 -4.455 6.529 7.798 1.00 0.00 C ATOM 834 O LYS B 97 -4.140 7.085 8.844 1.00 0.00 O ATOM 835 CB LYS B 97 -6.573 7.292 6.707 1.00 0.00 C ATOM 836 CG LYS B 97 -7.120 8.255 7.759 1.00 0.00 C ATOM 837 CD LYS B 97 -8.567 7.879 8.090 1.00 0.00 C ATOM 838 CE LYS B 97 -9.148 8.781 9.179 1.00 0.00 C ATOM 839 NZ LYS B 97 -9.504 10.110 8.647 1.00 0.00 N ATOM 0 H LYS B 97 -5.299 6.468 4.775 1.00 0.00 H new ATOM 0 HA LYS B 97 -4.727 8.384 6.780 1.00 0.00 H new ATOM 0 HB2 LYS B 97 -6.981 7.546 5.728 1.00 0.00 H new ATOM 0 HB3 LYS B 97 -6.897 6.276 6.934 1.00 0.00 H new ATOM 0 HG2 LYS B 97 -6.507 8.214 8.659 1.00 0.00 H new ATOM 0 HG3 LYS B 97 -7.074 9.279 7.389 1.00 0.00 H new ATOM 0 HD2 LYS B 97 -9.178 7.954 7.190 1.00 0.00 H new ATOM 0 HD3 LYS B 97 -8.608 6.840 8.417 1.00 0.00 H new ATOM 0 HE2 LYS B 97 -10.033 8.311 9.609 1.00 0.00 H new ATOM 0 HE3 LYS B 97 -8.423 8.893 9.985 1.00 0.00 H new ATOM 0 HZ1 LYS B 97 -8.747 10.787 8.869 1.00 0.00 H new ATOM 0 HZ2 LYS B 97 -9.624 10.050 7.616 1.00 0.00 H new ATOM 0 HZ3 LYS B 97 -10.393 10.431 9.081 1.00 0.00 H new ATOM 853 N ALA B 98 -4.297 5.216 7.608 1.00 0.00 N ATOM 854 CA ALA B 98 -3.745 4.364 8.647 1.00 0.00 C ATOM 855 C ALA B 98 -2.284 4.717 8.920 1.00 0.00 C ATOM 856 O ALA B 98 -1.802 4.515 10.031 1.00 0.00 O ATOM 857 CB ALA B 98 -3.877 2.902 8.222 1.00 0.00 C ATOM 0 H ALA B 98 -4.544 4.729 6.747 1.00 0.00 H new ATOM 0 HA ALA B 98 -4.301 4.522 9.571 1.00 0.00 H new ATOM 0 HB1 ALA B 98 -3.464 2.259 8.999 1.00 0.00 H new ATOM 0 HB2 ALA B 98 -4.929 2.660 8.072 1.00 0.00 H new ATOM 0 HB3 ALA B 98 -3.332 2.743 7.291 1.00 0.00 H new ATOM 863 N ARG B 99 -1.577 5.246 7.917 1.00 0.00 N ATOM 864 CA ARG B 99 -0.188 5.649 8.076 1.00 0.00 C ATOM 865 C ARG B 99 -0.097 6.986 8.809 1.00 0.00 C ATOM 866 O ARG B 99 0.628 7.104 9.793 1.00 0.00 O ATOM 867 CB ARG B 99 0.466 5.728 6.700 1.00 0.00 C ATOM 868 CG ARG B 99 1.975 5.919 6.851 1.00 0.00 C ATOM 869 CD ARG B 99 2.622 5.882 5.470 1.00 0.00 C ATOM 870 NE ARG B 99 4.077 6.030 5.560 1.00 0.00 N ATOM 871 CZ ARG B 99 4.880 6.120 4.496 1.00 0.00 C ATOM 872 NH1 ARG B 99 4.380 6.083 3.262 1.00 0.00 N ATOM 873 NH2 ARG B 99 6.194 6.248 4.663 1.00 0.00 N ATOM 0 H ARG B 99 -1.953 5.404 6.982 1.00 0.00 H new ATOM 0 HA ARG B 99 0.341 4.911 8.679 1.00 0.00 H new ATOM 0 HB2 ARG B 99 0.260 4.817 6.137 1.00 0.00 H new ATOM 0 HB3 ARG B 99 0.041 6.556 6.133 1.00 0.00 H new ATOM 0 HG2 ARG B 99 2.187 6.870 7.340 1.00 0.00 H new ATOM 0 HG3 ARG B 99 2.392 5.135 7.483 1.00 0.00 H new ATOM 0 HD2 ARG B 99 2.380 4.940 4.978 1.00 0.00 H new ATOM 0 HD3 ARG B 99 2.211 6.680 4.852 1.00 0.00 H new ATOM 0 HE ARG B 99 4.501 6.066 6.487 1.00 0.00 H new ATOM 0 HH11 ARG B 99 3.374 5.985 3.122 1.00 0.00 H new ATOM 0 HH12 ARG B 99 5.003 6.153 2.457 1.00 0.00 H new ATOM 0 HH21 ARG B 99 6.588 6.277 5.603 1.00 0.00 H new ATOM 0 HH22 ARG B 99 6.807 6.317 3.851 1.00 0.00 H new ATOM 887 N ALA B 100 -0.831 7.995 8.333 1.00 0.00 N ATOM 888 CA ALA B 100 -0.831 9.315 8.939 1.00 0.00 C ATOM 889 C ALA B 100 -1.400 9.262 10.355 1.00 0.00 C ATOM 890 O ALA B 100 -0.925 9.967 11.243 1.00 0.00 O ATOM 891 CB ALA B 100 -1.662 10.255 8.064 1.00 0.00 C ATOM 0 H ALA B 100 -1.439 7.913 7.518 1.00 0.00 H new ATOM 0 HA ALA B 100 0.193 9.683 9.008 1.00 0.00 H new ATOM 0 HB1 ALA B 100 -1.671 11.251 8.507 1.00 0.00 H new ATOM 0 HB2 ALA B 100 -1.225 10.305 7.067 1.00 0.00 H new ATOM 0 HB3 ALA B 100 -2.683 9.880 7.994 1.00 0.00 H new ATOM 897 N ALA B 101 -2.421 8.425 10.569 1.00 0.00 N ATOM 898 CA ALA B 101 -3.042 8.256 11.871 1.00 0.00 C ATOM 899 C ALA B 101 -2.118 7.487 12.816 1.00 0.00 C ATOM 900 O ALA B 101 -2.148 7.708 14.026 1.00 0.00 O ATOM 901 CB ALA B 101 -4.364 7.512 11.685 1.00 0.00 C ATOM 0 H ALA B 101 -2.835 7.848 9.837 1.00 0.00 H new ATOM 0 HA ALA B 101 -3.229 9.232 12.318 1.00 0.00 H new ATOM 0 HB1 ALA B 101 -4.845 7.376 12.654 1.00 0.00 H new ATOM 0 HB2 ALA B 101 -5.019 8.091 11.033 1.00 0.00 H new ATOM 0 HB3 ALA B 101 -4.173 6.538 11.235 1.00 0.00 H new ATOM 907 N GLN B 102 -1.291 6.585 12.276 1.00 0.00 N ATOM 908 CA GLN B 102 -0.313 5.863 13.074 1.00 0.00 C ATOM 909 C GLN B 102 0.780 6.820 13.537 1.00 0.00 C ATOM 910 O GLN B 102 1.215 6.737 14.685 1.00 0.00 O ATOM 911 CB GLN B 102 0.239 4.692 12.254 1.00 0.00 C ATOM 912 CG GLN B 102 1.474 4.034 12.879 1.00 0.00 C ATOM 913 CD GLN B 102 2.765 4.772 12.542 1.00 0.00 C ATOM 914 OE1 GLN B 102 3.084 4.984 11.375 1.00 0.00 O ATOM 915 NE2 GLN B 102 3.524 5.171 13.558 1.00 0.00 N ATOM 0 H GLN B 102 -1.285 6.342 11.285 1.00 0.00 H new ATOM 0 HA GLN B 102 -0.777 5.450 13.969 1.00 0.00 H new ATOM 0 HB2 GLN B 102 -0.542 3.941 12.137 1.00 0.00 H new ATOM 0 HB3 GLN B 102 0.493 5.047 11.255 1.00 0.00 H new ATOM 0 HG2 GLN B 102 1.353 3.997 13.962 1.00 0.00 H new ATOM 0 HG3 GLN B 102 1.547 3.004 12.531 1.00 0.00 H new ATOM 0 HE21 GLN B 102 3.233 4.981 14.517 1.00 0.00 H new ATOM 0 HE22 GLN B 102 4.397 5.667 13.378 1.00 0.00 H new ATOM 924 N SER B 103 1.231 7.729 12.667 1.00 0.00 N ATOM 925 CA SER B 103 2.216 8.725 13.067 1.00 0.00 C ATOM 926 C SER B 103 1.608 9.664 14.103 1.00 0.00 C ATOM 927 O SER B 103 2.255 10.007 15.092 1.00 0.00 O ATOM 928 CB SER B 103 2.676 9.532 11.854 1.00 0.00 C ATOM 929 OG SER B 103 3.307 8.686 10.916 1.00 0.00 O ATOM 0 H SER B 103 0.931 7.792 11.694 1.00 0.00 H new ATOM 0 HA SER B 103 3.076 8.213 13.499 1.00 0.00 H new ATOM 0 HB2 SER B 103 1.822 10.026 11.392 1.00 0.00 H new ATOM 0 HB3 SER B 103 3.365 10.315 12.169 1.00 0.00 H new ATOM 0 HG SER B 103 2.636 8.115 10.487 1.00 0.00 H new ATOM 935 N ALA B 104 0.358 10.079 13.870 1.00 0.00 N ATOM 936 CA ALA B 104 -0.353 10.963 14.774 1.00 0.00 C ATOM 937 C ALA B 104 -0.432 10.345 16.167 1.00 0.00 C ATOM 938 O ALA B 104 -0.127 11.011 17.154 1.00 0.00 O ATOM 939 CB ALA B 104 -1.744 11.243 14.215 1.00 0.00 C ATOM 0 H ALA B 104 -0.181 9.807 13.048 1.00 0.00 H new ATOM 0 HA ALA B 104 0.185 11.907 14.861 1.00 0.00 H new ATOM 0 HB1 ALA B 104 -2.281 11.907 14.892 1.00 0.00 H new ATOM 0 HB2 ALA B 104 -1.655 11.716 13.237 1.00 0.00 H new ATOM 0 HB3 ALA B 104 -2.292 10.306 14.116 1.00 0.00 H new ATOM 945 N LEU B 105 -0.840 9.075 16.257 1.00 0.00 N ATOM 946 CA LEU B 105 -0.950 8.404 17.540 1.00 0.00 C ATOM 947 C LEU B 105 0.427 8.238 18.179 1.00 0.00 C ATOM 948 O LEU B 105 0.612 8.578 19.346 1.00 0.00 O ATOM 949 CB LEU B 105 -1.665 7.062 17.354 1.00 0.00 C ATOM 950 CG LEU B 105 -2.031 6.411 18.694 1.00 0.00 C ATOM 951 CD1 LEU B 105 -3.194 5.454 18.480 1.00 0.00 C ATOM 952 CD2 LEU B 105 -0.880 5.599 19.283 1.00 0.00 C ATOM 0 H LEU B 105 -1.097 8.499 15.455 1.00 0.00 H new ATOM 0 HA LEU B 105 -1.544 9.012 18.222 1.00 0.00 H new ATOM 0 HB2 LEU B 105 -2.570 7.213 16.766 1.00 0.00 H new ATOM 0 HB3 LEU B 105 -1.025 6.387 16.786 1.00 0.00 H new ATOM 0 HG LEU B 105 -2.281 7.218 19.383 1.00 0.00 H new ATOM 0 HD11 LEU B 105 -3.460 4.987 19.428 1.00 0.00 H new ATOM 0 HD12 LEU B 105 -4.052 6.004 18.093 1.00 0.00 H new ATOM 0 HD13 LEU B 105 -2.905 4.684 17.765 1.00 0.00 H new ATOM 0 HD21 LEU B 105 -1.192 5.160 20.231 1.00 0.00 H new ATOM 0 HD22 LEU B 105 -0.602 4.805 18.589 1.00 0.00 H new ATOM 0 HD23 LEU B 105 -0.023 6.251 19.450 1.00 0.00 H new ATOM 964 N ALA B 106 1.398 7.717 17.424 1.00 0.00 N ATOM 965 CA ALA B 106 2.725 7.437 17.947 1.00 0.00 C ATOM 966 C ALA B 106 3.423 8.687 18.488 1.00 0.00 C ATOM 967 O ALA B 106 4.380 8.562 19.251 1.00 0.00 O ATOM 968 CB ALA B 106 3.565 6.793 16.845 1.00 0.00 C ATOM 0 H ALA B 106 1.281 7.481 16.439 1.00 0.00 H new ATOM 0 HA ALA B 106 2.617 6.755 18.791 1.00 0.00 H new ATOM 0 HB1 ALA B 106 4.563 6.579 17.227 1.00 0.00 H new ATOM 0 HB2 ALA B 106 3.093 5.865 16.523 1.00 0.00 H new ATOM 0 HB3 ALA B 106 3.639 7.475 15.998 1.00 0.00 H new ATOM 974 N THR B 107 2.961 9.883 18.107 1.00 0.00 N ATOM 975 CA THR B 107 3.555 11.122 18.591 1.00 0.00 C ATOM 976 C THR B 107 2.696 11.780 19.667 1.00 0.00 C ATOM 977 O THR B 107 3.199 12.093 20.744 1.00 0.00 O ATOM 978 CB THR B 107 3.771 12.075 17.417 1.00 0.00 C ATOM 979 OG1 THR B 107 4.608 11.460 16.462 1.00 0.00 O ATOM 980 CG2 THR B 107 4.437 13.364 17.895 1.00 0.00 C ATOM 0 H THR B 107 2.179 10.013 17.466 1.00 0.00 H new ATOM 0 HA THR B 107 4.515 10.885 19.049 1.00 0.00 H new ATOM 0 HB THR B 107 2.803 12.311 16.976 1.00 0.00 H new ATOM 0 HG1 THR B 107 4.070 10.889 15.874 1.00 0.00 H new ATOM 0 HG21 THR B 107 4.585 14.033 17.047 1.00 0.00 H new ATOM 0 HG22 THR B 107 3.800 13.850 18.635 1.00 0.00 H new ATOM 0 HG23 THR B 107 5.402 13.130 18.345 1.00 0.00 H new ATOM 988 N VAL B 108 1.406 11.993 19.390 1.00 0.00 N ATOM 989 CA VAL B 108 0.520 12.704 20.307 1.00 0.00 C ATOM 990 C VAL B 108 0.274 11.908 21.590 1.00 0.00 C ATOM 991 O VAL B 108 -0.183 12.471 22.585 1.00 0.00 O ATOM 992 CB VAL B 108 -0.796 13.031 19.589 1.00 0.00 C ATOM 993 CG1 VAL B 108 -1.753 13.805 20.495 1.00 0.00 C ATOM 994 CG2 VAL B 108 -0.522 13.910 18.369 1.00 0.00 C ATOM 0 H VAL B 108 0.953 11.680 18.532 1.00 0.00 H new ATOM 0 HA VAL B 108 1.002 13.634 20.608 1.00 0.00 H new ATOM 0 HB VAL B 108 -1.246 12.081 19.302 1.00 0.00 H new ATOM 0 HG11 VAL B 108 -2.674 14.019 19.953 1.00 0.00 H new ATOM 0 HG12 VAL B 108 -1.982 13.208 21.378 1.00 0.00 H new ATOM 0 HG13 VAL B 108 -1.287 14.741 20.802 1.00 0.00 H new ATOM 0 HG21 VAL B 108 -1.462 14.137 17.866 1.00 0.00 H new ATOM 0 HG22 VAL B 108 -0.048 14.838 18.688 1.00 0.00 H new ATOM 0 HG23 VAL B 108 0.139 13.383 17.682 1.00 0.00 H new ATOM 1004 N PHE B 109 0.574 10.605 21.586 1.00 0.00 N ATOM 1005 CA PHE B 109 0.354 9.751 22.746 1.00 0.00 C ATOM 1006 C PHE B 109 1.651 9.140 23.267 1.00 0.00 C ATOM 1007 O PHE B 109 1.624 8.445 24.279 1.00 0.00 O ATOM 1008 CB PHE B 109 -0.644 8.656 22.388 1.00 0.00 C ATOM 1009 CG PHE B 109 -2.006 9.200 22.038 1.00 0.00 C ATOM 1010 CD1 PHE B 109 -2.262 9.703 20.757 1.00 0.00 C ATOM 1011 CD2 PHE B 109 -3.019 9.208 23.003 1.00 0.00 C ATOM 1012 CE1 PHE B 109 -3.516 10.240 20.447 1.00 0.00 C ATOM 1013 CE2 PHE B 109 -4.267 9.758 22.699 1.00 0.00 C ATOM 1014 CZ PHE B 109 -4.522 10.272 21.421 1.00 0.00 C ATOM 0 H PHE B 109 0.973 10.120 20.782 1.00 0.00 H new ATOM 0 HA PHE B 109 -0.049 10.370 23.547 1.00 0.00 H new ATOM 0 HB2 PHE B 109 -0.260 8.081 21.545 1.00 0.00 H new ATOM 0 HB3 PHE B 109 -0.737 7.967 23.227 1.00 0.00 H new ATOM 0 HD1 PHE B 109 -1.488 9.676 20.004 1.00 0.00 H new ATOM 0 HD2 PHE B 109 -2.837 8.790 23.982 1.00 0.00 H new ATOM 0 HE1 PHE B 109 -3.708 10.629 19.458 1.00 0.00 H new ATOM 0 HE2 PHE B 109 -5.039 9.787 23.453 1.00 0.00 H new ATOM 0 HZ PHE B 109 -5.490 10.691 21.188 1.00 0.00 H new ATOM 1024 N ASN B 110 2.781 9.388 22.594 1.00 0.00 N ATOM 1025 CA ASN B 110 4.077 8.833 22.972 1.00 0.00 C ATOM 1026 C ASN B 110 4.060 7.301 23.004 1.00 0.00 C ATOM 1027 O ASN B 110 4.923 6.680 23.624 1.00 0.00 O ATOM 1028 CB ASN B 110 4.527 9.432 24.307 1.00 0.00 C ATOM 1029 CG ASN B 110 4.661 10.948 24.241 1.00 0.00 C ATOM 1030 OD1 ASN B 110 5.766 11.481 24.274 1.00 0.00 O ATOM 1031 ND2 ASN B 110 3.537 11.655 24.150 1.00 0.00 N ATOM 0 H ASN B 110 2.817 9.984 21.767 1.00 0.00 H new ATOM 0 HA ASN B 110 4.805 9.108 22.209 1.00 0.00 H new ATOM 0 HB2 ASN B 110 3.809 9.166 25.083 1.00 0.00 H new ATOM 0 HB3 ASN B 110 5.484 8.996 24.595 1.00 0.00 H new ATOM 0 HD21 ASN B 110 3.577 12.673 24.105 1.00 0.00 H new ATOM 0 HD22 ASN B 110 2.635 11.179 24.125 1.00 0.00 H new ATOM 1038 N LEU B 111 3.076 6.691 22.337 1.00 0.00 N ATOM 1039 CA LEU B 111 2.862 5.252 22.327 1.00 0.00 C ATOM 1040 C LEU B 111 2.918 4.740 20.891 1.00 0.00 C ATOM 1041 O LEU B 111 1.927 4.822 20.169 1.00 0.00 O ATOM 1042 CB LEU B 111 1.501 4.944 22.961 1.00 0.00 C ATOM 1043 CG LEU B 111 1.481 5.229 24.465 1.00 0.00 C ATOM 1044 CD1 LEU B 111 0.030 5.341 24.937 1.00 0.00 C ATOM 1045 CD2 LEU B 111 2.172 4.099 25.227 1.00 0.00 C ATOM 0 H LEU B 111 2.393 7.202 21.777 1.00 0.00 H new ATOM 0 HA LEU B 111 3.641 4.752 22.903 1.00 0.00 H new ATOM 0 HB2 LEU B 111 0.731 5.540 22.471 1.00 0.00 H new ATOM 0 HB3 LEU B 111 1.251 3.897 22.789 1.00 0.00 H new ATOM 0 HG LEU B 111 2.010 6.162 24.657 1.00 0.00 H new ATOM 0 HD11 LEU B 111 0.010 5.544 26.008 1.00 0.00 H new ATOM 0 HD12 LEU B 111 -0.464 6.154 24.404 1.00 0.00 H new ATOM 0 HD13 LEU B 111 -0.491 4.405 24.735 1.00 0.00 H new ATOM 0 HD21 LEU B 111 2.151 4.314 26.295 1.00 0.00 H new ATOM 0 HD22 LEU B 111 1.652 3.160 25.036 1.00 0.00 H new ATOM 0 HD23 LEU B 111 3.207 4.015 24.894 1.00 0.00 H new ATOM 1057 N HIS B 112 4.072 4.214 20.470 1.00 0.00 N ATOM 1058 CA HIS B 112 4.212 3.692 19.120 1.00 0.00 C ATOM 1059 C HIS B 112 3.217 2.554 18.891 1.00 0.00 C ATOM 1060 O HIS B 112 2.831 1.860 19.832 1.00 0.00 O ATOM 1061 CB HIS B 112 5.647 3.223 18.893 1.00 0.00 C ATOM 1062 CG HIS B 112 5.941 2.915 17.452 1.00 0.00 C ATOM 1063 ND1 HIS B 112 5.641 1.750 16.785 1.00 0.00 N ATOM 1064 CD2 HIS B 112 6.560 3.756 16.568 1.00 0.00 C ATOM 1065 CE1 HIS B 112 6.084 1.889 15.523 1.00 0.00 C ATOM 1066 NE2 HIS B 112 6.652 3.094 15.341 1.00 0.00 N ATOM 0 H HIS B 112 4.912 4.141 21.044 1.00 0.00 H new ATOM 0 HA HIS B 112 3.992 4.482 18.402 1.00 0.00 H new ATOM 0 HB2 HIS B 112 6.335 3.993 19.242 1.00 0.00 H new ATOM 0 HB3 HIS B 112 5.832 2.333 19.495 1.00 0.00 H new ATOM 0 HD1 HIS B 112 5.170 0.933 17.175 1.00 0.00 H new ATOM 0 HD2 HIS B 112 6.914 4.754 16.781 1.00 0.00 H new ATOM 0 HE1 HIS B 112 5.995 1.133 14.757 1.00 0.00 H new ATOM 1074 N LEU B 113 2.800 2.365 17.636 1.00 0.00 N ATOM 1075 CA LEU B 113 1.831 1.345 17.272 1.00 0.00 C ATOM 1076 C LEU B 113 2.425 -0.055 17.442 1.00 0.00 C ATOM 1077 O LEU B 113 3.602 -0.235 17.057 1.00 0.00 O ATOM 1078 CB LEU B 113 1.365 1.597 15.834 1.00 0.00 C ATOM 1079 CG LEU B 113 0.154 0.739 15.462 1.00 0.00 C ATOM 1080 CD1 LEU B 113 -1.056 1.130 16.309 1.00 0.00 C ATOM 1081 CD2 LEU B 113 -0.192 0.971 13.993 1.00 0.00 C ATOM 1082 OXT LEU B 113 1.694 -0.931 17.956 1.00 0.00 O ATOM 0 H LEU B 113 3.130 2.920 16.847 1.00 0.00 H new ATOM 0 HA LEU B 113 0.968 1.401 17.935 1.00 0.00 H new ATOM 0 HB2 LEU B 113 1.112 2.651 15.715 1.00 0.00 H new ATOM 0 HB3 LEU B 113 2.184 1.386 15.146 1.00 0.00 H new ATOM 0 HG LEU B 113 0.399 -0.308 15.640 1.00 0.00 H new ATOM 0 HD11 LEU B 113 -1.909 0.511 16.032 1.00 0.00 H new ATOM 0 HD12 LEU B 113 -0.826 0.980 17.364 1.00 0.00 H new ATOM 0 HD13 LEU B 113 -1.298 2.179 16.136 1.00 0.00 H new ATOM 0 HD21 LEU B 113 -1.054 0.362 13.722 1.00 0.00 H new ATOM 0 HD22 LEU B 113 -0.427 2.024 13.837 1.00 0.00 H new ATOM 0 HD23 LEU B 113 0.659 0.693 13.371 1.00 0.00 H new