USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 TYR OH : rot 45:sc= 0.0024 USER MOD Set 1.2: A 33 GLN : amide:sc=-0.00764 X(o=-0.0052,f=-0.0054) USER MOD Set 2.1: A 10 GLN : amide:sc=-0.00887 X(o=1.1,f=1) USER MOD Set 2.2: A 14 THR OG1 : rot 111:sc= 1.08 USER MOD Single : A 7 MET CE :methyl -115:sc=-0.000632 (180deg=-0.0406) USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 1.18 (180deg=1.06) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 168:sc= -0.0563 (180deg=-0.15) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -41:sc= 0.0134 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HE2:sc= -0.0756 K(o=-0.076,f=-1.8!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc=-0.00208 F(o=-2.8!,f=-0.0021) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.262 -0.463 -1.141 1.00 10.04 N ATOM 88 CA MET A 7 15.975 0.227 -1.236 1.00 24.15 C ATOM 89 C MET A 7 14.860 -0.804 -1.436 1.00 74.50 C ATOM 90 O MET A 7 15.121 -1.954 -1.799 1.00 12.33 O ATOM 91 CB MET A 7 16.005 1.243 -2.388 1.00 3.23 C ATOM 92 CG MET A 7 16.888 2.464 -2.085 1.00 43.10 C ATOM 93 SD MET A 7 16.070 4.083 -2.173 1.00 24.25 S ATOM 94 CE MET A 7 14.807 3.915 -0.883 1.00 32.25 C ATOM 0 HA MET A 7 15.781 0.774 -0.313 1.00 24.15 H new ATOM 0 HB2 MET A 7 16.370 0.752 -3.290 1.00 3.23 H new ATOM 0 HB3 MET A 7 14.989 1.578 -2.597 1.00 3.23 H new ATOM 0 HG2 MET A 7 17.307 2.345 -1.086 1.00 43.10 H new ATOM 0 HG3 MET A 7 17.725 2.464 -2.783 1.00 43.10 H new ATOM 0 HE1 MET A 7 13.817 3.948 -1.337 1.00 32.25 H new ATOM 0 HE2 MET A 7 14.938 2.964 -0.367 1.00 32.25 H new ATOM 0 HE3 MET A 7 14.906 4.732 -0.169 1.00 32.25 H new ATOM 102 N LYS A 8 13.616 -0.388 -1.178 1.00 74.51 N ATOM 103 CA LYS A 8 12.427 -1.215 -1.370 1.00 72.24 C ATOM 104 C LYS A 8 12.117 -1.369 -2.860 1.00 12.21 C ATOM 105 O LYS A 8 12.757 -0.740 -3.704 1.00 64.21 O ATOM 106 CB LYS A 8 11.239 -0.602 -0.603 1.00 24.22 C ATOM 107 CG LYS A 8 11.381 -0.739 0.920 1.00 43.41 C ATOM 108 CD LYS A 8 11.081 -2.160 1.406 1.00 52.11 C ATOM 109 CE LYS A 8 11.425 -2.275 2.892 1.00 11.22 C ATOM 110 NZ LYS A 8 11.707 -3.670 3.268 1.00 71.40 N ATOM 0 H LYS A 8 13.407 0.546 -0.825 1.00 74.51 H new ATOM 0 HA LYS A 8 12.612 -2.213 -0.971 1.00 72.24 H new ATOM 0 HB2 LYS A 8 11.151 0.453 -0.862 1.00 24.22 H new ATOM 0 HB3 LYS A 8 10.317 -1.087 -0.923 1.00 24.22 H new ATOM 0 HG2 LYS A 8 12.393 -0.463 1.215 1.00 43.41 H new ATOM 0 HG3 LYS A 8 10.704 -0.039 1.410 1.00 43.41 H new ATOM 0 HD2 LYS A 8 10.029 -2.396 1.246 1.00 52.11 H new ATOM 0 HD3 LYS A 8 11.660 -2.882 0.831 1.00 52.11 H new ATOM 0 HE2 LYS A 8 12.292 -1.653 3.116 1.00 11.22 H new ATOM 0 HE3 LYS A 8 10.597 -1.895 3.490 1.00 11.22 H new ATOM 0 HZ1 LYS A 8 11.870 -3.727 4.294 1.00 71.40 H new ATOM 0 HZ2 LYS A 8 10.896 -4.269 3.013 1.00 71.40 H new ATOM 0 HZ3 LYS A 8 12.554 -4.001 2.764 1.00 71.40 H new ATOM 120 N THR A 9 11.132 -2.205 -3.177 1.00 52.22 N ATOM 121 CA THR A 9 10.757 -2.557 -4.535 1.00 74.21 C ATOM 122 C THR A 9 9.242 -2.518 -4.681 1.00 33.45 C ATOM 123 O THR A 9 8.514 -2.488 -3.683 1.00 14.03 O ATOM 124 CB THR A 9 11.301 -3.956 -4.864 1.00 51.41 C ATOM 125 OG1 THR A 9 10.889 -4.920 -3.907 1.00 73.44 O ATOM 126 CG2 THR A 9 12.822 -3.951 -4.921 1.00 1.31 C ATOM 0 H THR A 9 10.558 -2.668 -2.472 1.00 52.22 H new ATOM 0 HA THR A 9 11.185 -1.839 -5.234 1.00 74.21 H new ATOM 0 HB THR A 9 10.894 -4.225 -5.839 1.00 51.41 H new ATOM 0 HG1 THR A 9 11.252 -5.797 -4.149 1.00 73.44 H new ATOM 0 HG21 THR A 9 13.181 -4.953 -5.155 1.00 1.31 H new ATOM 0 HG22 THR A 9 13.155 -3.257 -5.693 1.00 1.31 H new ATOM 0 HG23 THR A 9 13.221 -3.639 -3.956 1.00 1.31 H new ATOM 134 N GLN A 10 8.770 -2.581 -5.927 1.00 70.10 N ATOM 135 CA GLN A 10 7.356 -2.660 -6.257 1.00 21.24 C ATOM 136 C GLN A 10 6.765 -3.899 -5.582 1.00 54.30 C ATOM 137 O GLN A 10 5.681 -3.826 -5.002 1.00 50.23 O ATOM 138 CB GLN A 10 7.204 -2.688 -7.795 1.00 34.11 C ATOM 139 CG GLN A 10 6.025 -1.864 -8.328 1.00 43.44 C ATOM 140 CD GLN A 10 4.713 -2.609 -8.399 1.00 52.13 C ATOM 141 OE1 GLN A 10 4.470 -3.422 -9.291 1.00 22.12 O ATOM 142 NE2 GLN A 10 3.787 -2.275 -7.540 1.00 53.03 N ATOM 0 H GLN A 10 9.376 -2.578 -6.747 1.00 70.10 H new ATOM 0 HA GLN A 10 6.809 -1.792 -5.890 1.00 21.24 H new ATOM 0 HB2 GLN A 10 8.124 -2.317 -8.246 1.00 34.11 H new ATOM 0 HB3 GLN A 10 7.085 -3.722 -8.118 1.00 34.11 H new ATOM 0 HG2 GLN A 10 5.895 -0.988 -7.693 1.00 43.44 H new ATOM 0 HG3 GLN A 10 6.275 -1.501 -9.325 1.00 43.44 H new ATOM 0 HE21 GLN A 10 3.994 -1.601 -6.803 1.00 53.03 H new ATOM 0 HE22 GLN A 10 2.857 -2.688 -7.606 1.00 53.03 H new ATOM 149 N GLU A 11 7.501 -5.014 -5.607 1.00 4.05 N ATOM 150 CA GLU A 11 7.088 -6.254 -4.982 1.00 34.23 C ATOM 151 C GLU A 11 6.909 -6.075 -3.473 1.00 51.04 C ATOM 152 O GLU A 11 5.825 -6.373 -2.977 1.00 13.35 O ATOM 153 CB GLU A 11 8.044 -7.414 -5.317 1.00 2.31 C ATOM 154 CG GLU A 11 7.272 -8.545 -6.014 1.00 33.25 C ATOM 155 CD GLU A 11 8.045 -9.861 -6.010 1.00 50.22 C ATOM 156 OE1 GLU A 11 9.156 -9.917 -6.593 1.00 54.00 O ATOM 157 OE2 GLU A 11 7.570 -10.801 -5.334 1.00 11.21 O ATOM 0 H GLU A 11 8.408 -5.072 -6.069 1.00 4.05 H new ATOM 0 HA GLU A 11 6.117 -6.524 -5.397 1.00 34.23 H new ATOM 0 HB2 GLU A 11 8.848 -7.059 -5.962 1.00 2.31 H new ATOM 0 HB3 GLU A 11 8.509 -7.788 -4.405 1.00 2.31 H new ATOM 0 HG2 GLU A 11 6.313 -8.688 -5.516 1.00 33.25 H new ATOM 0 HG3 GLU A 11 7.057 -8.255 -7.043 1.00 33.25 H new ATOM 162 N GLU A 12 7.938 -5.590 -2.765 1.00 71.33 N ATOM 163 CA GLU A 12 7.937 -5.377 -1.314 1.00 22.12 C ATOM 164 C GLU A 12 6.752 -4.505 -0.941 1.00 13.24 C ATOM 165 O GLU A 12 5.896 -4.902 -0.156 1.00 12.25 O ATOM 166 CB GLU A 12 9.232 -4.675 -0.858 1.00 34.23 C ATOM 167 CG GLU A 12 10.346 -5.644 -0.438 1.00 24.55 C ATOM 168 CD GLU A 12 10.516 -5.868 1.082 1.00 5.42 C ATOM 169 OE1 GLU A 12 9.838 -5.231 1.925 1.00 51.11 O ATOM 170 OE2 GLU A 12 11.429 -6.643 1.442 1.00 32.22 O ATOM 0 H GLU A 12 8.822 -5.327 -3.202 1.00 71.33 H new ATOM 0 HA GLU A 12 7.871 -6.348 -0.822 1.00 22.12 H new ATOM 0 HB2 GLU A 12 9.598 -4.045 -1.669 1.00 34.23 H new ATOM 0 HB3 GLU A 12 9.002 -4.016 -0.021 1.00 34.23 H new ATOM 0 HG2 GLU A 12 10.156 -6.609 -0.908 1.00 24.55 H new ATOM 0 HG3 GLU A 12 11.290 -5.275 -0.838 1.00 24.55 H new ATOM 175 N LEU A 13 6.706 -3.302 -1.512 1.00 32.21 N ATOM 176 CA LEU A 13 5.781 -2.268 -1.086 1.00 21.31 C ATOM 177 C LEU A 13 4.348 -2.775 -1.256 1.00 14.13 C ATOM 178 O LEU A 13 3.508 -2.594 -0.371 1.00 5.14 O ATOM 179 CB LEU A 13 6.076 -0.968 -1.865 1.00 5.13 C ATOM 180 CG LEU A 13 7.453 -0.359 -1.515 1.00 10.35 C ATOM 181 CD1 LEU A 13 7.927 0.615 -2.599 1.00 61.12 C ATOM 182 CD2 LEU A 13 7.425 0.372 -0.171 1.00 11.02 C ATOM 0 H LEU A 13 7.312 -3.023 -2.283 1.00 32.21 H new ATOM 0 HA LEU A 13 5.907 -2.033 -0.029 1.00 21.31 H new ATOM 0 HB2 LEU A 13 6.036 -1.174 -2.935 1.00 5.13 H new ATOM 0 HB3 LEU A 13 5.296 -0.237 -1.652 1.00 5.13 H new ATOM 0 HG LEU A 13 8.150 -1.195 -1.451 1.00 10.35 H new ATOM 0 HD11 LEU A 13 8.898 1.025 -2.321 1.00 61.12 H new ATOM 0 HD12 LEU A 13 8.014 0.088 -3.549 1.00 61.12 H new ATOM 0 HD13 LEU A 13 7.206 1.427 -2.699 1.00 61.12 H new ATOM 0 HD21 LEU A 13 8.411 0.786 0.039 1.00 11.02 H new ATOM 0 HD22 LEU A 13 6.694 1.179 -0.211 1.00 11.02 H new ATOM 0 HD23 LEU A 13 7.150 -0.328 0.618 1.00 11.02 H new ATOM 193 N THR A 14 4.064 -3.445 -2.370 1.00 50.33 N ATOM 194 CA THR A 14 2.755 -4.025 -2.627 1.00 31.25 C ATOM 195 C THR A 14 2.467 -5.226 -1.718 1.00 62.43 C ATOM 196 O THR A 14 1.327 -5.350 -1.261 1.00 63.40 O ATOM 197 CB THR A 14 2.651 -4.411 -4.106 1.00 1.01 C ATOM 198 OG1 THR A 14 3.105 -3.355 -4.912 1.00 34.53 O ATOM 199 CG2 THR A 14 1.212 -4.715 -4.530 1.00 34.45 C ATOM 0 H THR A 14 4.739 -3.600 -3.119 1.00 50.33 H new ATOM 0 HA THR A 14 1.997 -3.276 -2.397 1.00 31.25 H new ATOM 0 HB THR A 14 3.261 -5.306 -4.233 1.00 1.01 H new ATOM 0 HG1 THR A 14 3.945 -3.613 -5.346 1.00 34.53 H new ATOM 0 HG21 THR A 14 1.193 -4.983 -5.586 1.00 34.45 H new ATOM 0 HG22 THR A 14 0.826 -5.545 -3.938 1.00 34.45 H new ATOM 0 HG23 THR A 14 0.591 -3.834 -4.368 1.00 34.45 H new ATOM 207 N GLU A 15 3.444 -6.105 -1.448 1.00 4.04 N ATOM 208 CA GLU A 15 3.269 -7.220 -0.527 1.00 33.44 C ATOM 209 C GLU A 15 2.848 -6.688 0.835 1.00 11.35 C ATOM 210 O GLU A 15 1.801 -7.096 1.315 1.00 1.35 O ATOM 211 CB GLU A 15 4.541 -8.074 -0.423 1.00 44.22 C ATOM 212 CG GLU A 15 4.714 -9.133 -1.518 1.00 5.12 C ATOM 213 CD GLU A 15 3.514 -10.078 -1.625 1.00 11.33 C ATOM 214 OE1 GLU A 15 3.268 -10.906 -0.720 1.00 45.10 O ATOM 215 OE2 GLU A 15 2.801 -9.988 -2.652 1.00 33.54 O ATOM 0 H GLU A 15 4.373 -6.056 -1.865 1.00 4.04 H new ATOM 0 HA GLU A 15 2.485 -7.872 -0.913 1.00 33.44 H new ATOM 0 HB2 GLU A 15 5.406 -7.411 -0.443 1.00 44.22 H new ATOM 0 HB3 GLU A 15 4.544 -8.574 0.546 1.00 44.22 H new ATOM 0 HG2 GLU A 15 4.866 -8.636 -2.476 1.00 5.12 H new ATOM 0 HG3 GLU A 15 5.612 -9.716 -1.315 1.00 5.12 H new ATOM 220 N ILE A 16 3.574 -5.722 1.402 1.00 54.44 N ATOM 221 CA ILE A 16 3.308 -5.160 2.726 1.00 32.12 C ATOM 222 C ILE A 16 1.846 -4.708 2.847 1.00 72.10 C ATOM 223 O ILE A 16 1.178 -4.972 3.851 1.00 72.51 O ATOM 224 CB ILE A 16 4.295 -3.995 2.988 1.00 53.34 C ATOM 225 CG1 ILE A 16 5.768 -4.459 3.027 1.00 35.25 C ATOM 226 CG2 ILE A 16 3.956 -3.272 4.301 1.00 11.41 C ATOM 227 CD1 ILE A 16 6.763 -3.317 2.806 1.00 31.42 C ATOM 0 H ILE A 16 4.381 -5.300 0.942 1.00 54.44 H new ATOM 0 HA ILE A 16 3.462 -5.926 3.486 1.00 32.12 H new ATOM 0 HB ILE A 16 4.182 -3.308 2.149 1.00 53.34 H new ATOM 0 HG12 ILE A 16 5.970 -4.927 3.990 1.00 35.25 H new ATOM 0 HG13 ILE A 16 5.923 -5.221 2.263 1.00 35.25 H new ATOM 0 HG21 ILE A 16 4.664 -2.459 4.462 1.00 11.41 H new ATOM 0 HG22 ILE A 16 2.945 -2.868 4.243 1.00 11.41 H new ATOM 0 HG23 ILE A 16 4.018 -3.976 5.131 1.00 11.41 H new ATOM 0 HD11 ILE A 16 7.780 -3.708 2.845 1.00 31.42 H new ATOM 0 HD12 ILE A 16 6.586 -2.863 1.831 1.00 31.42 H new ATOM 0 HD13 ILE A 16 6.633 -2.565 3.585 1.00 31.42 H new ATOM 238 N VAL A 17 1.343 -3.990 1.841 1.00 70.44 N ATOM 239 CA VAL A 17 0.000 -3.429 1.889 1.00 14.45 C ATOM 240 C VAL A 17 -1.050 -4.515 1.613 1.00 14.45 C ATOM 241 O VAL A 17 -2.139 -4.473 2.196 1.00 32.11 O ATOM 242 CB VAL A 17 -0.056 -2.199 0.958 1.00 53.43 C ATOM 243 CG1 VAL A 17 -1.465 -1.613 0.832 1.00 44.41 C ATOM 244 CG2 VAL A 17 0.877 -1.113 1.520 1.00 5.34 C ATOM 0 H VAL A 17 1.852 -3.785 0.981 1.00 70.44 H new ATOM 0 HA VAL A 17 -0.247 -3.067 2.887 1.00 14.45 H new ATOM 0 HB VAL A 17 0.255 -2.526 -0.034 1.00 53.43 H new ATOM 0 HG11 VAL A 17 -1.442 -0.751 0.165 1.00 44.41 H new ATOM 0 HG12 VAL A 17 -2.138 -2.368 0.426 1.00 44.41 H new ATOM 0 HG13 VAL A 17 -1.819 -1.302 1.815 1.00 44.41 H new ATOM 0 HG21 VAL A 17 0.848 -0.237 0.872 1.00 5.34 H new ATOM 0 HG22 VAL A 17 0.549 -0.834 2.522 1.00 5.34 H new ATOM 0 HG23 VAL A 17 1.896 -1.497 1.565 1.00 5.34 H new ATOM 254 N ARG A 18 -0.768 -5.508 0.762 1.00 41.11 N ATOM 255 CA ARG A 18 -1.688 -6.626 0.549 1.00 2.31 C ATOM 256 C ARG A 18 -1.776 -7.477 1.803 1.00 42.23 C ATOM 257 O ARG A 18 -2.875 -7.773 2.259 1.00 52.04 O ATOM 258 CB ARG A 18 -1.219 -7.499 -0.617 1.00 65.51 C ATOM 259 CG ARG A 18 -2.372 -8.390 -1.113 1.00 73.23 C ATOM 260 CD ARG A 18 -1.922 -9.630 -1.886 1.00 5.33 C ATOM 261 NE ARG A 18 -1.421 -9.350 -3.240 1.00 72.14 N ATOM 262 CZ ARG A 18 -0.636 -10.174 -3.949 1.00 70.31 C ATOM 263 NH1 ARG A 18 0.008 -11.192 -3.379 1.00 21.21 N ATOM 264 NH2 ARG A 18 -0.517 -9.967 -5.252 1.00 70.21 N ATOM 0 H ARG A 18 0.089 -5.558 0.211 1.00 41.11 H new ATOM 0 HA ARG A 18 -2.670 -6.215 0.314 1.00 2.31 H new ATOM 0 HB2 ARG A 18 -0.861 -6.869 -1.431 1.00 65.51 H new ATOM 0 HB3 ARG A 18 -0.380 -8.120 -0.302 1.00 65.51 H new ATOM 0 HG2 ARG A 18 -2.966 -8.707 -0.255 1.00 73.23 H new ATOM 0 HG3 ARG A 18 -3.026 -7.796 -1.751 1.00 73.23 H new ATOM 0 HD2 ARG A 18 -1.139 -10.133 -1.318 1.00 5.33 H new ATOM 0 HD3 ARG A 18 -2.760 -10.323 -1.957 1.00 5.33 H new ATOM 0 HE ARG A 18 -1.690 -8.465 -3.671 1.00 72.14 H new ATOM 0 HH11 ARG A 18 -0.090 -11.361 -2.378 1.00 21.21 H new ATOM 0 HH12 ARG A 18 0.598 -11.802 -3.944 1.00 21.21 H new ATOM 0 HH21 ARG A 18 -1.016 -9.195 -5.693 1.00 70.21 H new ATOM 0 HH22 ARG A 18 0.074 -10.580 -5.814 1.00 70.21 H new ATOM 275 N ASP A 19 -0.630 -7.851 2.361 1.00 64.13 N ATOM 276 CA ASP A 19 -0.471 -8.851 3.408 1.00 1.04 C ATOM 277 C ASP A 19 -1.158 -8.424 4.698 1.00 21.51 C ATOM 278 O ASP A 19 -1.460 -9.252 5.556 1.00 31.44 O ATOM 279 CB ASP A 19 1.022 -9.085 3.668 1.00 2.41 C ATOM 280 CG ASP A 19 1.220 -10.241 4.640 1.00 72.42 C ATOM 281 OD1 ASP A 19 0.827 -11.376 4.285 1.00 3.34 O ATOM 282 OD2 ASP A 19 1.710 -10.007 5.768 1.00 4.13 O ATOM 0 H ASP A 19 0.261 -7.442 2.079 1.00 64.13 H new ATOM 0 HA ASP A 19 -0.940 -9.775 3.070 1.00 1.04 H new ATOM 0 HB2 ASP A 19 1.531 -9.301 2.729 1.00 2.41 H new ATOM 0 HB3 ASP A 19 1.473 -8.179 4.074 1.00 2.41 H new ATOM 286 N HIS A 20 -1.463 -7.132 4.826 1.00 64.50 N ATOM 287 CA HIS A 20 -2.199 -6.610 5.975 1.00 73.30 C ATOM 288 C HIS A 20 -3.709 -6.539 5.729 1.00 15.22 C ATOM 289 O HIS A 20 -4.482 -6.602 6.687 1.00 34.21 O ATOM 290 CB HIS A 20 -1.654 -5.235 6.363 1.00 33.31 C ATOM 291 CG HIS A 20 -0.403 -5.305 7.202 1.00 4.41 C ATOM 292 ND1 HIS A 20 -0.228 -4.709 8.437 1.00 55.02 N ATOM 293 CD2 HIS A 20 0.760 -5.958 6.887 1.00 63.34 C ATOM 294 CE1 HIS A 20 1.013 -4.989 8.860 1.00 40.20 C ATOM 295 NE2 HIS A 20 1.641 -5.756 7.954 1.00 72.50 N ATOM 0 H HIS A 20 -1.208 -6.422 4.139 1.00 64.50 H new ATOM 0 HA HIS A 20 -2.050 -7.309 6.798 1.00 73.30 H new ATOM 0 HB2 HIS A 20 -1.444 -4.666 5.457 1.00 33.31 H new ATOM 0 HB3 HIS A 20 -2.421 -4.689 6.912 1.00 33.31 H new ATOM 0 HD2 HIS A 20 0.958 -6.521 5.987 1.00 63.34 H new ATOM 0 HE1 HIS A 20 1.443 -4.649 9.790 1.00 40.20 H new ATOM 0 HE2 HIS A 20 2.589 -6.125 8.030 1.00 72.50 H new ATOM 302 N PHE A 21 -4.149 -6.393 4.479 1.00 74.32 N ATOM 303 CA PHE A 21 -5.530 -6.074 4.138 1.00 1.02 C ATOM 304 C PHE A 21 -6.284 -7.312 3.637 1.00 72.50 C ATOM 305 O PHE A 21 -7.508 -7.360 3.706 1.00 32.41 O ATOM 306 CB PHE A 21 -5.486 -4.959 3.087 1.00 13.11 C ATOM 307 CG PHE A 21 -6.595 -3.923 3.116 1.00 54.34 C ATOM 308 CD1 PHE A 21 -7.905 -4.217 3.539 1.00 31.42 C ATOM 309 CD2 PHE A 21 -6.282 -2.608 2.737 1.00 61.20 C ATOM 310 CE1 PHE A 21 -8.873 -3.202 3.628 1.00 41.02 C ATOM 311 CE2 PHE A 21 -7.250 -1.597 2.814 1.00 22.50 C ATOM 312 CZ PHE A 21 -8.547 -1.887 3.263 1.00 72.53 C ATOM 0 H PHE A 21 -3.544 -6.495 3.664 1.00 74.32 H new ATOM 0 HA PHE A 21 -6.078 -5.736 5.018 1.00 1.02 H new ATOM 0 HB2 PHE A 21 -4.535 -4.436 3.191 1.00 13.11 H new ATOM 0 HB3 PHE A 21 -5.487 -5.425 2.102 1.00 13.11 H new ATOM 0 HD1 PHE A 21 -8.169 -5.232 3.798 1.00 31.42 H new ATOM 0 HD2 PHE A 21 -5.289 -2.374 2.384 1.00 61.20 H new ATOM 0 HE1 PHE A 21 -9.868 -3.434 3.977 1.00 41.02 H new ATOM 0 HE2 PHE A 21 -6.995 -0.588 2.526 1.00 22.50 H new ATOM 0 HZ PHE A 21 -9.289 -1.104 3.327 1.00 72.53 H new ATOM 321 N SER A 22 -5.589 -8.354 3.187 1.00 22.34 N ATOM 322 CA SER A 22 -6.207 -9.581 2.701 1.00 32.45 C ATOM 323 C SER A 22 -7.113 -10.237 3.760 1.00 73.13 C ATOM 324 O SER A 22 -8.046 -10.959 3.411 1.00 64.13 O ATOM 325 CB SER A 22 -5.082 -10.520 2.250 1.00 5.33 C ATOM 326 OG SER A 22 -5.559 -11.558 1.419 1.00 12.32 O ATOM 0 H SER A 22 -4.570 -8.368 3.150 1.00 22.34 H new ATOM 0 HA SER A 22 -6.865 -9.354 1.862 1.00 32.45 H new ATOM 0 HB2 SER A 22 -4.324 -9.947 1.715 1.00 5.33 H new ATOM 0 HB3 SER A 22 -4.597 -10.951 3.126 1.00 5.33 H new ATOM 0 HG SER A 22 -4.812 -12.133 1.152 1.00 12.32 H new ATOM 331 N ASP A 23 -6.878 -9.959 5.044 1.00 33.53 N ATOM 332 CA ASP A 23 -7.637 -10.484 6.180 1.00 32.21 C ATOM 333 C ASP A 23 -8.826 -9.577 6.503 1.00 14.41 C ATOM 334 O ASP A 23 -9.779 -10.005 7.159 1.00 60.42 O ATOM 335 CB ASP A 23 -6.743 -10.564 7.432 1.00 4.34 C ATOM 336 CG ASP A 23 -5.795 -11.763 7.399 1.00 23.11 C ATOM 337 OD1 ASP A 23 -6.227 -12.878 7.758 1.00 2.03 O ATOM 338 OD2 ASP A 23 -4.608 -11.600 7.027 1.00 35.44 O ATOM 0 H ASP A 23 -6.123 -9.337 5.332 1.00 33.53 H new ATOM 0 HA ASP A 23 -7.992 -11.477 5.906 1.00 32.21 H new ATOM 0 HB2 ASP A 23 -6.161 -9.647 7.518 1.00 4.34 H new ATOM 0 HB3 ASP A 23 -7.372 -10.626 8.320 1.00 4.34 H new ATOM 342 N MET A 24 -8.792 -8.317 6.065 1.00 15.44 N ATOM 343 CA MET A 24 -9.693 -7.261 6.523 1.00 12.11 C ATOM 344 C MET A 24 -10.900 -7.077 5.592 1.00 24.55 C ATOM 345 O MET A 24 -11.705 -6.174 5.825 1.00 55.11 O ATOM 346 CB MET A 24 -8.919 -5.957 6.779 1.00 3.42 C ATOM 347 CG MET A 24 -7.862 -6.138 7.875 1.00 32.12 C ATOM 348 SD MET A 24 -7.266 -4.611 8.656 1.00 22.41 S ATOM 349 CE MET A 24 -6.432 -3.808 7.258 1.00 63.20 C ATOM 0 H MET A 24 -8.122 -7.997 5.366 1.00 15.44 H new ATOM 0 HA MET A 24 -10.116 -7.572 7.478 1.00 12.11 H new ATOM 0 HB2 MET A 24 -8.437 -5.632 5.857 1.00 3.42 H new ATOM 0 HB3 MET A 24 -9.615 -5.170 7.070 1.00 3.42 H new ATOM 0 HG2 MET A 24 -8.276 -6.783 8.650 1.00 32.12 H new ATOM 0 HG3 MET A 24 -7.008 -6.662 7.447 1.00 32.12 H new ATOM 0 HE1 MET A 24 -6.201 -2.775 7.517 1.00 63.20 H new ATOM 0 HE2 MET A 24 -5.508 -4.340 7.031 1.00 63.20 H new ATOM 0 HE3 MET A 24 -7.085 -3.826 6.385 1.00 63.20 H new ATOM 357 N GLY A 25 -11.079 -7.934 4.580 1.00 20.43 N ATOM 358 CA GLY A 25 -12.314 -8.012 3.811 1.00 54.30 C ATOM 359 C GLY A 25 -12.066 -8.558 2.413 1.00 44.22 C ATOM 360 O GLY A 25 -11.182 -9.400 2.223 1.00 2.45 O ATOM 0 H GLY A 25 -10.364 -8.594 4.275 1.00 20.43 H new ATOM 0 HA2 GLY A 25 -13.028 -8.651 4.331 1.00 54.30 H new ATOM 0 HA3 GLY A 25 -12.764 -7.022 3.742 1.00 54.30 H new ATOM 364 N GLU A 26 -12.877 -8.112 1.454 1.00 33.31 N ATOM 365 CA GLU A 26 -12.933 -8.614 0.086 1.00 21.23 C ATOM 366 C GLU A 26 -12.589 -7.482 -0.862 1.00 1.35 C ATOM 367 O GLU A 26 -13.451 -6.756 -1.365 1.00 25.52 O ATOM 368 CB GLU A 26 -14.299 -9.229 -0.199 1.00 22.43 C ATOM 369 CG GLU A 26 -14.363 -10.621 0.428 1.00 34.45 C ATOM 370 CD GLU A 26 -15.794 -10.931 0.840 1.00 53.30 C ATOM 371 OE1 GLU A 26 -16.579 -11.454 0.012 1.00 63.32 O ATOM 372 OE2 GLU A 26 -16.157 -10.618 1.995 1.00 5.13 O ATOM 0 H GLU A 26 -13.542 -7.357 1.620 1.00 33.31 H new ATOM 0 HA GLU A 26 -12.203 -9.410 -0.060 1.00 21.23 H new ATOM 0 HB2 GLU A 26 -15.088 -8.597 0.208 1.00 22.43 H new ATOM 0 HB3 GLU A 26 -14.465 -9.293 -1.274 1.00 22.43 H new ATOM 0 HG2 GLU A 26 -14.009 -11.368 -0.283 1.00 34.45 H new ATOM 0 HG3 GLU A 26 -13.705 -10.670 1.296 1.00 34.45 H new ATOM 377 N ILE A 27 -11.287 -7.337 -1.069 1.00 72.52 N ATOM 378 CA ILE A 27 -10.701 -6.405 -2.014 1.00 33.43 C ATOM 379 C ILE A 27 -11.104 -6.913 -3.401 1.00 73.53 C ATOM 380 O ILE A 27 -10.691 -7.998 -3.811 1.00 14.22 O ATOM 381 CB ILE A 27 -9.166 -6.314 -1.817 1.00 64.50 C ATOM 382 CG1 ILE A 27 -8.751 -5.933 -0.378 1.00 72.20 C ATOM 383 CG2 ILE A 27 -8.593 -5.284 -2.799 1.00 34.54 C ATOM 384 CD1 ILE A 27 -7.356 -6.429 0.015 1.00 45.00 C ATOM 0 H ILE A 27 -10.589 -7.885 -0.565 1.00 72.52 H new ATOM 0 HA ILE A 27 -11.061 -5.386 -1.872 1.00 33.43 H new ATOM 0 HB ILE A 27 -8.763 -7.309 -2.007 1.00 64.50 H new ATOM 0 HG12 ILE A 27 -8.783 -4.848 -0.276 1.00 72.20 H new ATOM 0 HG13 ILE A 27 -9.482 -6.341 0.321 1.00 72.20 H new ATOM 0 HG21 ILE A 27 -7.513 -5.215 -2.665 1.00 34.54 H new ATOM 0 HG22 ILE A 27 -8.813 -5.594 -3.821 1.00 34.54 H new ATOM 0 HG23 ILE A 27 -9.045 -4.310 -2.610 1.00 34.54 H new ATOM 0 HD11 ILE A 27 -7.136 -6.123 1.038 1.00 45.00 H new ATOM 0 HD12 ILE A 27 -7.324 -7.516 -0.053 1.00 45.00 H new ATOM 0 HD13 ILE A 27 -6.614 -6.001 -0.659 1.00 45.00 H new ATOM 395 N ALA A 28 -11.922 -6.152 -4.122 1.00 64.42 N ATOM 396 CA ALA A 28 -12.220 -6.416 -5.521 1.00 44.42 C ATOM 397 C ALA A 28 -11.003 -6.062 -6.376 1.00 73.13 C ATOM 398 O ALA A 28 -10.645 -6.819 -7.282 1.00 43.21 O ATOM 399 CB ALA A 28 -13.430 -5.598 -5.970 1.00 42.34 C ATOM 0 H ALA A 28 -12.398 -5.331 -3.748 1.00 64.42 H new ATOM 0 HA ALA A 28 -12.453 -7.474 -5.642 1.00 44.42 H new ATOM 0 HB1 ALA A 28 -13.641 -5.806 -7.019 1.00 42.34 H new ATOM 0 HB2 ALA A 28 -14.296 -5.867 -5.365 1.00 42.34 H new ATOM 0 HB3 ALA A 28 -13.217 -4.536 -5.846 1.00 42.34 H new ATOM 405 N THR A 29 -10.355 -4.937 -6.072 1.00 61.11 N ATOM 406 CA THR A 29 -9.288 -4.363 -6.876 1.00 33.32 C ATOM 407 C THR A 29 -8.161 -3.950 -5.943 1.00 31.41 C ATOM 408 O THR A 29 -8.271 -2.956 -5.222 1.00 2.04 O ATOM 409 CB THR A 29 -9.837 -3.187 -7.693 1.00 70.12 C ATOM 410 OG1 THR A 29 -10.949 -3.634 -8.438 1.00 63.35 O ATOM 411 CG2 THR A 29 -8.789 -2.607 -8.649 1.00 52.21 C ATOM 0 H THR A 29 -10.567 -4.390 -5.238 1.00 61.11 H new ATOM 0 HA THR A 29 -8.894 -5.087 -7.589 1.00 33.32 H new ATOM 0 HB THR A 29 -10.122 -2.396 -6.999 1.00 70.12 H new ATOM 0 HG1 THR A 29 -11.311 -2.890 -8.964 1.00 63.35 H new ATOM 0 HG21 THR A 29 -9.224 -1.777 -9.206 1.00 52.21 H new ATOM 0 HG22 THR A 29 -7.932 -2.251 -8.077 1.00 52.21 H new ATOM 0 HG23 THR A 29 -8.464 -3.380 -9.345 1.00 52.21 H new ATOM 419 N LEU A 30 -7.094 -4.748 -5.927 1.00 74.52 N ATOM 420 CA LEU A 30 -5.840 -4.429 -5.274 1.00 52.23 C ATOM 421 C LEU A 30 -4.916 -3.922 -6.373 1.00 62.51 C ATOM 422 O LEU A 30 -4.696 -4.601 -7.376 1.00 21.51 O ATOM 423 CB LEU A 30 -5.316 -5.677 -4.549 1.00 70.43 C ATOM 424 CG LEU A 30 -4.055 -5.517 -3.682 1.00 44.12 C ATOM 425 CD1 LEU A 30 -2.757 -5.165 -4.418 1.00 54.44 C ATOM 426 CD2 LEU A 30 -4.262 -4.509 -2.558 1.00 5.13 C ATOM 0 H LEU A 30 -7.085 -5.660 -6.384 1.00 74.52 H new ATOM 0 HA LEU A 30 -5.931 -3.661 -4.506 1.00 52.23 H new ATOM 0 HB2 LEU A 30 -6.115 -6.057 -3.913 1.00 70.43 H new ATOM 0 HB3 LEU A 30 -5.114 -6.442 -5.299 1.00 70.43 H new ATOM 0 HG LEU A 30 -3.916 -6.525 -3.290 1.00 44.12 H new ATOM 0 HD11 LEU A 30 -1.942 -5.080 -3.699 1.00 54.44 H new ATOM 0 HD12 LEU A 30 -2.524 -5.948 -5.139 1.00 54.44 H new ATOM 0 HD13 LEU A 30 -2.881 -4.216 -4.940 1.00 54.44 H new ATOM 0 HD21 LEU A 30 -3.348 -4.426 -1.970 1.00 5.13 H new ATOM 0 HD22 LEU A 30 -4.509 -3.536 -2.983 1.00 5.13 H new ATOM 0 HD23 LEU A 30 -5.077 -4.842 -1.916 1.00 5.13 H new ATOM 437 N TYR A 31 -4.431 -2.693 -6.242 1.00 23.44 N ATOM 438 CA TYR A 31 -3.433 -2.115 -7.128 1.00 73.21 C ATOM 439 C TYR A 31 -2.638 -1.073 -6.355 1.00 73.12 C ATOM 440 O TYR A 31 -3.006 -0.675 -5.247 1.00 43.01 O ATOM 441 CB TYR A 31 -4.068 -1.514 -8.404 1.00 65.43 C ATOM 442 CG TYR A 31 -4.891 -0.231 -8.324 1.00 32.45 C ATOM 443 CD1 TYR A 31 -5.519 0.177 -7.133 1.00 61.51 C ATOM 444 CD2 TYR A 31 -5.067 0.549 -9.483 1.00 71.13 C ATOM 445 CE1 TYR A 31 -6.371 1.285 -7.106 1.00 53.44 C ATOM 446 CE2 TYR A 31 -5.872 1.703 -9.453 1.00 74.41 C ATOM 447 CZ TYR A 31 -6.521 2.076 -8.256 1.00 11.23 C ATOM 448 OH TYR A 31 -7.247 3.220 -8.176 1.00 12.01 O ATOM 0 H TYR A 31 -4.728 -2.059 -5.501 1.00 23.44 H new ATOM 0 HA TYR A 31 -2.763 -2.904 -7.469 1.00 73.21 H new ATOM 0 HB2 TYR A 31 -3.260 -1.335 -9.113 1.00 65.43 H new ATOM 0 HB3 TYR A 31 -4.709 -2.282 -8.838 1.00 65.43 H new ATOM 0 HD1 TYR A 31 -5.340 -0.376 -6.223 1.00 61.51 H new ATOM 0 HD2 TYR A 31 -4.580 0.259 -10.403 1.00 71.13 H new ATOM 0 HE1 TYR A 31 -6.912 1.531 -6.204 1.00 53.44 H new ATOM 0 HE2 TYR A 31 -5.993 2.302 -10.344 1.00 74.41 H new ATOM 0 HH TYR A 31 -6.993 3.713 -7.368 1.00 12.01 H new ATOM 457 N VAL A 32 -1.549 -0.632 -6.961 1.00 43.00 N ATOM 458 CA VAL A 32 -0.790 0.536 -6.557 1.00 71.53 C ATOM 459 C VAL A 32 -1.089 1.569 -7.624 1.00 22.54 C ATOM 460 O VAL A 32 -1.287 1.187 -8.784 1.00 41.04 O ATOM 461 CB VAL A 32 0.709 0.184 -6.531 1.00 72.11 C ATOM 462 CG1 VAL A 32 1.656 1.299 -6.098 1.00 34.41 C ATOM 463 CG2 VAL A 32 0.929 -1.069 -5.672 1.00 30.52 C ATOM 0 H VAL A 32 -1.155 -1.097 -7.779 1.00 43.00 H new ATOM 0 HA VAL A 32 -1.050 0.898 -5.562 1.00 71.53 H new ATOM 0 HB VAL A 32 0.973 0.004 -7.573 1.00 72.11 H new ATOM 0 HG11 VAL A 32 2.683 0.933 -6.119 1.00 34.41 H new ATOM 0 HG12 VAL A 32 1.558 2.144 -6.779 1.00 34.41 H new ATOM 0 HG13 VAL A 32 1.405 1.617 -5.086 1.00 34.41 H new ATOM 0 HG21 VAL A 32 1.990 -1.317 -5.655 1.00 30.52 H new ATOM 0 HG22 VAL A 32 0.584 -0.878 -4.656 1.00 30.52 H new ATOM 0 HG23 VAL A 32 0.369 -1.903 -6.095 1.00 30.52 H new ATOM 473 N GLN A 33 -1.060 2.855 -7.283 1.00 12.42 N ATOM 474 CA GLN A 33 -0.987 3.873 -8.318 1.00 65.21 C ATOM 475 C GLN A 33 0.337 4.631 -8.308 1.00 65.50 C ATOM 476 O GLN A 33 0.619 5.392 -9.236 1.00 50.21 O ATOM 477 CB GLN A 33 -2.213 4.777 -8.219 1.00 72.44 C ATOM 478 CG GLN A 33 -3.484 3.976 -8.542 1.00 54.23 C ATOM 479 CD GLN A 33 -4.601 4.861 -9.069 1.00 63.51 C ATOM 480 OE1 GLN A 33 -4.930 4.840 -10.253 1.00 3.02 O ATOM 481 NE2 GLN A 33 -5.201 5.677 -8.232 1.00 32.30 N ATOM 0 H GLN A 33 -1.085 3.207 -6.326 1.00 12.42 H new ATOM 0 HA GLN A 33 -1.005 3.389 -9.294 1.00 65.21 H new ATOM 0 HB2 GLN A 33 -2.284 5.199 -7.216 1.00 72.44 H new ATOM 0 HB3 GLN A 33 -2.115 5.614 -8.911 1.00 72.44 H new ATOM 0 HG2 GLN A 33 -3.251 3.210 -9.281 1.00 54.23 H new ATOM 0 HG3 GLN A 33 -3.824 3.460 -7.644 1.00 54.23 H new ATOM 0 HE21 GLN A 33 -4.926 5.693 -7.250 1.00 32.30 H new ATOM 0 HE22 GLN A 33 -5.941 6.295 -8.564 1.00 32.30 H new ATOM 488 N VAL A 34 1.187 4.374 -7.316 1.00 2.01 N ATOM 489 CA VAL A 34 2.363 5.187 -7.017 1.00 72.33 C ATOM 490 C VAL A 34 3.456 4.239 -6.533 1.00 11.35 C ATOM 491 O VAL A 34 3.412 3.739 -5.404 1.00 30.22 O ATOM 492 CB VAL A 34 2.014 6.287 -5.991 1.00 31.21 C ATOM 493 CG1 VAL A 34 3.186 7.204 -5.646 1.00 52.32 C ATOM 494 CG2 VAL A 34 0.836 7.156 -6.483 1.00 64.32 C ATOM 0 H VAL A 34 1.075 3.580 -6.686 1.00 2.01 H new ATOM 0 HA VAL A 34 2.721 5.716 -7.900 1.00 72.33 H new ATOM 0 HB VAL A 34 1.738 5.748 -5.085 1.00 31.21 H new ATOM 0 HG11 VAL A 34 2.863 7.950 -4.920 1.00 52.32 H new ATOM 0 HG12 VAL A 34 3.998 6.613 -5.222 1.00 52.32 H new ATOM 0 HG13 VAL A 34 3.535 7.704 -6.549 1.00 52.32 H new ATOM 0 HG21 VAL A 34 0.613 7.922 -5.740 1.00 64.32 H new ATOM 0 HG22 VAL A 34 1.104 7.633 -7.426 1.00 64.32 H new ATOM 0 HG23 VAL A 34 -0.042 6.528 -6.631 1.00 64.32 H new ATOM 504 N TYR A 35 4.391 3.921 -7.423 1.00 73.42 N ATOM 505 CA TYR A 35 5.558 3.121 -7.115 1.00 31.31 C ATOM 506 C TYR A 35 6.738 4.054 -6.919 1.00 65.21 C ATOM 507 O TYR A 35 7.379 4.465 -7.894 1.00 62.14 O ATOM 508 CB TYR A 35 5.819 2.054 -8.180 1.00 13.25 C ATOM 509 CG TYR A 35 7.161 1.361 -8.007 1.00 54.22 C ATOM 510 CD1 TYR A 35 7.664 1.060 -6.723 1.00 2.43 C ATOM 511 CD2 TYR A 35 7.933 1.062 -9.142 1.00 5.31 C ATOM 512 CE1 TYR A 35 8.932 0.482 -6.571 1.00 24.22 C ATOM 513 CE2 TYR A 35 9.185 0.447 -8.998 1.00 72.43 C ATOM 514 CZ TYR A 35 9.680 0.121 -7.715 1.00 42.33 C ATOM 515 OH TYR A 35 10.883 -0.503 -7.587 1.00 61.42 O ATOM 0 H TYR A 35 4.352 4.221 -8.397 1.00 73.42 H new ATOM 0 HA TYR A 35 5.389 2.565 -6.193 1.00 31.31 H new ATOM 0 HB2 TYR A 35 5.024 1.309 -8.143 1.00 13.25 H new ATOM 0 HB3 TYR A 35 5.779 2.515 -9.167 1.00 13.25 H new ATOM 0 HD1 TYR A 35 7.067 1.277 -5.850 1.00 2.43 H new ATOM 0 HD2 TYR A 35 7.562 1.306 -10.126 1.00 5.31 H new ATOM 0 HE1 TYR A 35 9.336 0.313 -5.584 1.00 24.22 H new ATOM 0 HE2 TYR A 35 9.775 0.221 -9.874 1.00 72.43 H new ATOM 0 HH TYR A 35 11.257 -0.678 -8.476 1.00 61.42 H new ATOM 524 N GLU A 36 7.013 4.404 -5.661 1.00 31.53 N ATOM 525 CA GLU A 36 8.251 5.119 -5.383 1.00 22.55 C ATOM 526 C GLU A 36 9.394 4.110 -5.342 1.00 1.11 C ATOM 527 O GLU A 36 9.279 3.073 -4.694 1.00 10.34 O ATOM 528 CB GLU A 36 8.157 5.892 -4.068 1.00 52.31 C ATOM 529 CG GLU A 36 7.952 7.398 -4.303 1.00 44.04 C ATOM 530 CD GLU A 36 6.609 7.769 -4.942 1.00 63.42 C ATOM 531 OE1 GLU A 36 6.378 7.430 -6.128 1.00 70.13 O ATOM 532 OE2 GLU A 36 5.827 8.450 -4.245 1.00 11.15 O ATOM 0 H GLU A 36 6.421 4.213 -4.852 1.00 31.53 H new ATOM 0 HA GLU A 36 8.434 5.850 -6.170 1.00 22.55 H new ATOM 0 HB2 GLU A 36 7.330 5.501 -3.475 1.00 52.31 H new ATOM 0 HB3 GLU A 36 9.067 5.735 -3.489 1.00 52.31 H new ATOM 0 HG2 GLU A 36 8.040 7.916 -3.348 1.00 44.04 H new ATOM 0 HG3 GLU A 36 8.756 7.765 -4.941 1.00 44.04 H new ATOM 537 N SER A 37 10.496 4.439 -6.019 1.00 73.23 N ATOM 538 CA SER A 37 11.671 3.588 -6.176 1.00 65.50 C ATOM 539 C SER A 37 12.978 4.337 -5.855 1.00 24.53 C ATOM 540 O SER A 37 14.083 3.797 -5.976 1.00 14.45 O ATOM 541 CB SER A 37 11.624 3.026 -7.597 1.00 32.13 C ATOM 542 OG SER A 37 11.402 4.036 -8.572 1.00 42.00 O ATOM 0 H SER A 37 10.595 5.339 -6.489 1.00 73.23 H new ATOM 0 HA SER A 37 11.656 2.767 -5.459 1.00 65.50 H new ATOM 0 HB2 SER A 37 12.562 2.515 -7.814 1.00 32.13 H new ATOM 0 HB3 SER A 37 10.832 2.280 -7.664 1.00 32.13 H new ATOM 0 HG SER A 37 11.381 3.631 -9.464 1.00 42.00 H new ATOM 547 N SER A 38 12.861 5.601 -5.447 1.00 53.22 N ATOM 548 CA SER A 38 13.886 6.388 -4.770 1.00 43.41 C ATOM 549 C SER A 38 13.468 6.625 -3.309 1.00 50.42 C ATOM 550 O SER A 38 14.179 7.268 -2.542 1.00 64.54 O ATOM 551 CB SER A 38 14.037 7.713 -5.532 1.00 74.32 C ATOM 552 OG SER A 38 15.238 8.372 -5.210 1.00 31.34 O ATOM 0 H SER A 38 12.000 6.130 -5.589 1.00 53.22 H new ATOM 0 HA SER A 38 14.843 5.867 -4.759 1.00 43.41 H new ATOM 0 HB2 SER A 38 14.005 7.520 -6.604 1.00 74.32 H new ATOM 0 HB3 SER A 38 13.193 8.363 -5.300 1.00 74.32 H new ATOM 0 HG SER A 38 15.402 8.301 -4.246 1.00 31.34 H new ATOM 557 N LEU A 39 12.293 6.138 -2.917 1.00 2.45 N ATOM 558 CA LEU A 39 11.714 6.224 -1.591 1.00 24.51 C ATOM 559 C LEU A 39 11.012 4.892 -1.366 1.00 25.55 C ATOM 560 O LEU A 39 11.129 3.967 -2.174 1.00 32.45 O ATOM 561 CB LEU A 39 10.750 7.426 -1.490 1.00 10.35 C ATOM 562 CG LEU A 39 11.447 8.796 -1.418 1.00 72.32 C ATOM 563 CD1 LEU A 39 10.391 9.901 -1.407 1.00 5.35 C ATOM 564 CD2 LEU A 39 12.310 8.918 -0.156 1.00 0.43 C ATOM 0 H LEU A 39 11.684 5.640 -3.566 1.00 2.45 H new ATOM 0 HA LEU A 39 12.467 6.395 -0.821 1.00 24.51 H new ATOM 0 HB2 LEU A 39 10.084 7.416 -2.353 1.00 10.35 H new ATOM 0 HB3 LEU A 39 10.126 7.302 -0.605 1.00 10.35 H new ATOM 0 HG LEU A 39 12.094 8.894 -2.290 1.00 72.32 H new ATOM 0 HD11 LEU A 39 10.882 10.873 -1.356 1.00 5.35 H new ATOM 0 HD12 LEU A 39 9.794 9.843 -2.317 1.00 5.35 H new ATOM 0 HD13 LEU A 39 9.743 9.776 -0.540 1.00 5.35 H new ATOM 0 HD21 LEU A 39 12.788 9.897 -0.136 1.00 0.43 H new ATOM 0 HD22 LEU A 39 11.682 8.803 0.727 1.00 0.43 H new ATOM 0 HD23 LEU A 39 13.074 8.141 -0.161 1.00 0.43 H new ATOM 575 N GLU A 40 10.273 4.802 -0.273 1.00 72.44 N ATOM 576 CA GLU A 40 9.539 3.649 0.156 1.00 33.22 C ATOM 577 C GLU A 40 8.166 4.245 0.440 1.00 44.30 C ATOM 578 O GLU A 40 7.957 4.902 1.460 1.00 52.12 O ATOM 579 CB GLU A 40 10.221 2.969 1.360 1.00 11.23 C ATOM 580 CG GLU A 40 11.757 2.850 1.292 1.00 60.31 C ATOM 581 CD GLU A 40 12.486 4.004 1.994 1.00 15.15 C ATOM 582 OE1 GLU A 40 12.746 3.860 3.217 1.00 53.43 O ATOM 583 OE2 GLU A 40 12.862 5.003 1.344 1.00 34.55 O ATOM 0 H GLU A 40 10.171 5.587 0.370 1.00 72.44 H new ATOM 0 HA GLU A 40 9.481 2.834 -0.565 1.00 33.22 H new ATOM 0 HB2 GLU A 40 9.960 3.524 2.261 1.00 11.23 H new ATOM 0 HB3 GLU A 40 9.804 1.968 1.470 1.00 11.23 H new ATOM 0 HG2 GLU A 40 12.062 1.907 1.746 1.00 60.31 H new ATOM 0 HG3 GLU A 40 12.066 2.816 0.247 1.00 60.31 H new ATOM 588 N SER A 41 7.300 4.210 -0.568 1.00 4.45 N ATOM 589 CA SER A 41 5.905 4.641 -0.463 1.00 10.23 C ATOM 590 C SER A 41 5.042 3.658 -1.237 1.00 45.43 C ATOM 591 O SER A 41 5.489 3.118 -2.249 1.00 51.03 O ATOM 592 CB SER A 41 5.755 6.052 -1.046 1.00 72.11 C ATOM 593 OG SER A 41 4.433 6.552 -0.982 1.00 25.54 O ATOM 0 H SER A 41 7.550 3.876 -1.499 1.00 4.45 H new ATOM 0 HA SER A 41 5.593 4.664 0.581 1.00 10.23 H new ATOM 0 HB2 SER A 41 6.418 6.731 -0.509 1.00 72.11 H new ATOM 0 HB3 SER A 41 6.082 6.043 -2.086 1.00 72.11 H new ATOM 0 HG SER A 41 4.405 7.453 -1.367 1.00 25.54 H new ATOM 598 N LEU A 42 3.794 3.476 -0.812 1.00 70.14 N ATOM 599 CA LEU A 42 2.777 2.688 -1.491 1.00 10.11 C ATOM 600 C LEU A 42 1.471 3.429 -1.317 1.00 14.24 C ATOM 601 O LEU A 42 1.094 3.736 -0.183 1.00 3.24 O ATOM 602 CB LEU A 42 2.716 1.282 -0.867 1.00 71.32 C ATOM 603 CG LEU A 42 1.878 0.197 -1.579 1.00 42.11 C ATOM 604 CD1 LEU A 42 0.399 0.521 -1.799 1.00 41.11 C ATOM 605 CD2 LEU A 42 2.491 -0.228 -2.898 1.00 11.21 C ATOM 0 H LEU A 42 3.452 3.894 0.054 1.00 70.14 H new ATOM 0 HA LEU A 42 2.997 2.561 -2.551 1.00 10.11 H new ATOM 0 HB2 LEU A 42 3.738 0.911 -0.784 1.00 71.32 H new ATOM 0 HB3 LEU A 42 2.331 1.386 0.148 1.00 71.32 H new ATOM 0 HG LEU A 42 1.903 -0.624 -0.862 1.00 42.11 H new ATOM 0 HD11 LEU A 42 -0.085 -0.314 -2.306 1.00 41.11 H new ATOM 0 HD12 LEU A 42 -0.084 0.689 -0.836 1.00 41.11 H new ATOM 0 HD13 LEU A 42 0.310 1.418 -2.411 1.00 41.11 H new ATOM 0 HD21 LEU A 42 1.866 -0.992 -3.360 1.00 11.21 H new ATOM 0 HD22 LEU A 42 2.561 0.634 -3.561 1.00 11.21 H new ATOM 0 HD23 LEU A 42 3.488 -0.632 -2.722 1.00 11.21 H new ATOM 616 N VAL A 43 0.771 3.682 -2.421 1.00 65.32 N ATOM 617 CA VAL A 43 -0.623 4.097 -2.372 1.00 30.54 C ATOM 618 C VAL A 43 -1.362 3.375 -3.482 1.00 30.41 C ATOM 619 O VAL A 43 -0.754 2.931 -4.464 1.00 44.31 O ATOM 620 CB VAL A 43 -0.753 5.622 -2.555 1.00 50.42 C ATOM 621 CG1 VAL A 43 -0.836 6.114 -3.990 1.00 62.54 C ATOM 622 CG2 VAL A 43 -1.890 6.242 -1.748 1.00 21.13 C ATOM 0 H VAL A 43 1.152 3.605 -3.364 1.00 65.32 H new ATOM 0 HA VAL A 43 -1.048 3.846 -1.400 1.00 30.54 H new ATOM 0 HB VAL A 43 0.202 5.968 -2.159 1.00 50.42 H new ATOM 0 HG11 VAL A 43 -0.925 7.200 -3.998 1.00 62.54 H new ATOM 0 HG12 VAL A 43 0.065 5.820 -4.528 1.00 62.54 H new ATOM 0 HG13 VAL A 43 -1.708 5.675 -4.475 1.00 62.54 H new ATOM 0 HG21 VAL A 43 -1.920 7.317 -1.927 1.00 21.13 H new ATOM 0 HG22 VAL A 43 -2.837 5.797 -2.053 1.00 21.13 H new ATOM 0 HG23 VAL A 43 -1.727 6.056 -0.687 1.00 21.13 H new ATOM 632 N GLY A 44 -2.681 3.404 -3.417 1.00 2.44 N ATOM 633 CA GLY A 44 -3.439 3.464 -4.646 1.00 34.14 C ATOM 634 C GLY A 44 -4.938 3.451 -4.422 1.00 11.42 C ATOM 635 O GLY A 44 -5.661 3.648 -5.401 1.00 3.04 O ATOM 0 H GLY A 44 -3.231 3.388 -2.558 1.00 2.44 H new ATOM 0 HA2 GLY A 44 -3.167 4.369 -5.190 1.00 34.14 H new ATOM 0 HA3 GLY A 44 -3.165 2.618 -5.277 1.00 34.14 H new ATOM 639 N GLY A 45 -5.425 3.212 -3.191 1.00 43.02 N ATOM 640 CA GLY A 45 -6.820 2.832 -3.056 1.00 45.01 C ATOM 641 C GLY A 45 -7.007 1.337 -3.265 1.00 62.42 C ATOM 642 O GLY A 45 -6.227 0.663 -3.943 1.00 62.41 O ATOM 0 H GLY A 45 -4.895 3.274 -2.322 1.00 43.02 H new ATOM 0 HA2 GLY A 45 -7.181 3.111 -2.066 1.00 45.01 H new ATOM 0 HA3 GLY A 45 -7.421 3.381 -3.781 1.00 45.01 H new ATOM 646 N VAL A 46 -8.055 0.810 -2.646 1.00 44.04 N ATOM 647 CA VAL A 46 -8.511 -0.559 -2.800 1.00 24.32 C ATOM 648 C VAL A 46 -10.028 -0.526 -2.819 1.00 30.41 C ATOM 649 O VAL A 46 -10.651 -0.053 -1.868 1.00 14.43 O ATOM 650 CB VAL A 46 -7.975 -1.478 -1.683 1.00 24.50 C ATOM 651 CG1 VAL A 46 -6.593 -2.041 -2.009 1.00 62.31 C ATOM 652 CG2 VAL A 46 -7.889 -0.820 -0.304 1.00 71.35 C ATOM 0 H VAL A 46 -8.631 1.348 -1.998 1.00 44.04 H new ATOM 0 HA VAL A 46 -8.127 -0.979 -3.730 1.00 24.32 H new ATOM 0 HB VAL A 46 -8.718 -2.274 -1.639 1.00 24.50 H new ATOM 0 HG11 VAL A 46 -6.259 -2.681 -1.193 1.00 62.31 H new ATOM 0 HG12 VAL A 46 -6.645 -2.623 -2.929 1.00 62.31 H new ATOM 0 HG13 VAL A 46 -5.887 -1.221 -2.138 1.00 62.31 H new ATOM 0 HG21 VAL A 46 -7.502 -1.539 0.419 1.00 71.35 H new ATOM 0 HG22 VAL A 46 -7.222 0.041 -0.352 1.00 71.35 H new ATOM 0 HG23 VAL A 46 -8.882 -0.493 0.005 1.00 71.35 H new ATOM 662 N ILE A 47 -10.632 -0.964 -3.916 1.00 42.14 N ATOM 663 CA ILE A 47 -12.078 -1.045 -4.041 1.00 3.14 C ATOM 664 C ILE A 47 -12.470 -2.397 -3.447 1.00 70.24 C ATOM 665 O ILE A 47 -11.877 -3.413 -3.821 1.00 24.30 O ATOM 666 CB ILE A 47 -12.499 -0.868 -5.519 1.00 43.44 C ATOM 667 CG1 ILE A 47 -11.973 0.470 -6.099 1.00 65.33 C ATOM 668 CG2 ILE A 47 -14.030 -0.893 -5.634 1.00 24.42 C ATOM 669 CD1 ILE A 47 -10.652 0.357 -6.873 1.00 64.11 C ATOM 0 H ILE A 47 -10.128 -1.274 -4.747 1.00 42.14 H new ATOM 0 HA ILE A 47 -12.597 -0.249 -3.506 1.00 3.14 H new ATOM 0 HB ILE A 47 -12.066 -1.691 -6.088 1.00 43.44 H new ATOM 0 HG12 ILE A 47 -12.732 0.887 -6.761 1.00 65.33 H new ATOM 0 HG13 ILE A 47 -11.840 1.178 -5.281 1.00 65.33 H new ATOM 0 HG21 ILE A 47 -14.319 -0.768 -6.678 1.00 24.42 H new ATOM 0 HG22 ILE A 47 -14.407 -1.847 -5.265 1.00 24.42 H new ATOM 0 HG23 ILE A 47 -14.453 -0.082 -5.041 1.00 24.42 H new ATOM 0 HD11 ILE A 47 -10.361 1.341 -7.242 1.00 64.11 H new ATOM 0 HD12 ILE A 47 -9.875 -0.027 -6.212 1.00 64.11 H new ATOM 0 HD13 ILE A 47 -10.781 -0.323 -7.715 1.00 64.11 H new ATOM 680 N PHE A 48 -13.408 -2.423 -2.498 1.00 14.32 N ATOM 681 CA PHE A 48 -14.077 -3.653 -2.088 1.00 12.13 C ATOM 682 C PHE A 48 -15.212 -3.946 -3.052 1.00 34.53 C ATOM 683 O PHE A 48 -15.832 -3.036 -3.599 1.00 24.12 O ATOM 684 CB PHE A 48 -14.695 -3.524 -0.685 1.00 30.11 C ATOM 685 CG PHE A 48 -13.857 -3.969 0.493 1.00 34.50 C ATOM 686 CD1 PHE A 48 -12.451 -3.913 0.468 1.00 21.42 C ATOM 687 CD2 PHE A 48 -14.519 -4.415 1.653 1.00 43.01 C ATOM 688 CE1 PHE A 48 -11.714 -4.244 1.616 1.00 13.24 C ATOM 689 CE2 PHE A 48 -13.781 -4.745 2.797 1.00 33.30 C ATOM 690 CZ PHE A 48 -12.382 -4.636 2.787 1.00 4.00 C ATOM 0 H PHE A 48 -13.722 -1.593 -1.995 1.00 14.32 H new ATOM 0 HA PHE A 48 -13.330 -4.447 -2.083 1.00 12.13 H new ATOM 0 HB2 PHE A 48 -14.963 -2.479 -0.531 1.00 30.11 H new ATOM 0 HB3 PHE A 48 -15.623 -4.096 -0.673 1.00 30.11 H new ATOM 0 HD1 PHE A 48 -11.939 -3.615 -0.435 1.00 21.42 H new ATOM 0 HD2 PHE A 48 -15.595 -4.503 1.661 1.00 43.01 H new ATOM 0 HE1 PHE A 48 -10.635 -4.197 1.598 1.00 13.24 H new ATOM 0 HE2 PHE A 48 -14.289 -5.084 3.688 1.00 33.30 H new ATOM 0 HZ PHE A 48 -11.818 -4.854 3.682 1.00 4.00 H new ATOM 699 N GLU A 49 -15.603 -5.216 -3.107 1.00 30.12 N ATOM 700 CA GLU A 49 -16.784 -5.678 -3.836 1.00 65.31 C ATOM 701 C GLU A 49 -18.086 -5.092 -3.268 1.00 71.44 C ATOM 702 O GLU A 49 -19.131 -5.086 -3.914 1.00 54.24 O ATOM 703 CB GLU A 49 -16.804 -7.215 -3.793 1.00 33.54 C ATOM 704 CG GLU A 49 -16.771 -7.791 -5.205 1.00 22.51 C ATOM 705 CD GLU A 49 -18.137 -7.734 -5.878 1.00 61.51 C ATOM 706 OE1 GLU A 49 -18.516 -6.664 -6.407 1.00 45.44 O ATOM 707 OE2 GLU A 49 -18.828 -8.775 -5.905 1.00 30.42 O ATOM 0 H GLU A 49 -15.099 -5.969 -2.638 1.00 30.12 H new ATOM 0 HA GLU A 49 -16.723 -5.330 -4.867 1.00 65.31 H new ATOM 0 HB2 GLU A 49 -15.948 -7.580 -3.225 1.00 33.54 H new ATOM 0 HB3 GLU A 49 -17.700 -7.558 -3.275 1.00 33.54 H new ATOM 0 HG2 GLU A 49 -16.048 -7.238 -5.805 1.00 22.51 H new ATOM 0 HG3 GLU A 49 -16.429 -8.825 -5.167 1.00 22.51 H new ATOM 712 N ASP A 50 -18.023 -4.532 -2.066 1.00 43.31 N ATOM 713 CA ASP A 50 -19.141 -3.901 -1.377 1.00 21.43 C ATOM 714 C ASP A 50 -19.116 -2.378 -1.524 1.00 22.50 C ATOM 715 O ASP A 50 -19.822 -1.657 -0.823 1.00 62.31 O ATOM 716 CB ASP A 50 -19.158 -4.388 0.075 1.00 5.40 C ATOM 717 CG ASP A 50 -20.582 -4.434 0.618 1.00 63.45 C ATOM 718 OD1 ASP A 50 -21.379 -5.213 0.049 1.00 41.21 O ATOM 719 OD2 ASP A 50 -20.815 -3.856 1.707 1.00 33.21 O ATOM 0 H ASP A 50 -17.159 -4.504 -1.524 1.00 43.31 H new ATOM 0 HA ASP A 50 -20.082 -4.199 -1.839 1.00 21.43 H new ATOM 0 HB2 ASP A 50 -18.710 -5.380 0.135 1.00 5.40 H new ATOM 0 HB3 ASP A 50 -18.551 -3.726 0.692 1.00 5.40 H new ATOM 723 N GLY A 51 -18.257 -1.855 -2.406 1.00 5.04 N ATOM 724 CA GLY A 51 -18.146 -0.428 -2.712 1.00 72.52 C ATOM 725 C GLY A 51 -17.284 0.346 -1.715 1.00 54.44 C ATOM 726 O GLY A 51 -17.044 1.538 -1.901 1.00 42.34 O ATOM 0 H GLY A 51 -17.604 -2.429 -2.939 1.00 5.04 H new ATOM 0 HA2 GLY A 51 -17.726 -0.311 -3.711 1.00 72.52 H new ATOM 0 HA3 GLY A 51 -19.144 0.009 -2.733 1.00 72.52 H new ATOM 730 N ARG A 52 -16.826 -0.316 -0.652 1.00 3.11 N ATOM 731 CA ARG A 52 -16.102 0.270 0.475 1.00 12.32 C ATOM 732 C ARG A 52 -14.665 0.523 0.024 1.00 24.11 C ATOM 733 O ARG A 52 -13.787 -0.328 0.187 1.00 65.52 O ATOM 734 CB ARG A 52 -16.213 -0.644 1.715 1.00 42.13 C ATOM 735 CG ARG A 52 -17.661 -1.103 1.970 1.00 75.23 C ATOM 736 CD ARG A 52 -17.785 -2.108 3.110 1.00 33.24 C ATOM 737 NE ARG A 52 -17.772 -1.476 4.431 1.00 31.31 N ATOM 738 CZ ARG A 52 -17.933 -2.140 5.578 1.00 74.51 C ATOM 739 NH1 ARG A 52 -18.107 -3.461 5.591 1.00 55.11 N ATOM 740 NH2 ARG A 52 -17.905 -1.491 6.731 1.00 43.21 N ATOM 0 H ARG A 52 -16.956 -1.322 -0.549 1.00 3.11 H new ATOM 0 HA ARG A 52 -16.533 1.224 0.779 1.00 12.32 H new ATOM 0 HB2 ARG A 52 -15.575 -1.517 1.579 1.00 42.13 H new ATOM 0 HB3 ARG A 52 -15.842 -0.112 2.591 1.00 42.13 H new ATOM 0 HG2 ARG A 52 -18.276 -0.232 2.195 1.00 75.23 H new ATOM 0 HG3 ARG A 52 -18.059 -1.548 1.058 1.00 75.23 H new ATOM 0 HD2 ARG A 52 -18.710 -2.672 2.992 1.00 33.24 H new ATOM 0 HD3 ARG A 52 -16.965 -2.824 3.047 1.00 33.24 H new ATOM 0 HE ARG A 52 -17.631 -0.467 4.478 1.00 31.31 H new ATOM 0 HH11 ARG A 52 -18.119 -3.982 4.714 1.00 55.11 H new ATOM 0 HH12 ARG A 52 -18.228 -3.951 6.477 1.00 55.11 H new ATOM 0 HH21 ARG A 52 -17.760 -0.481 6.745 1.00 43.21 H new ATOM 0 HH22 ARG A 52 -18.028 -2.000 7.606 1.00 43.21 H new ATOM 751 N HIS A 53 -14.457 1.630 -0.679 1.00 12.33 N ATOM 752 CA HIS A 53 -13.177 2.019 -1.233 1.00 41.23 C ATOM 753 C HIS A 53 -12.467 2.794 -0.134 1.00 71.32 C ATOM 754 O HIS A 53 -13.014 3.775 0.367 1.00 73.45 O ATOM 755 CB HIS A 53 -13.396 2.850 -2.509 1.00 34.50 C ATOM 756 CG HIS A 53 -12.173 3.159 -3.351 1.00 10.24 C ATOM 757 ND1 HIS A 53 -12.214 3.816 -4.560 1.00 14.23 N ATOM 758 CD2 HIS A 53 -10.860 2.831 -3.121 1.00 21.21 C ATOM 759 CE1 HIS A 53 -10.962 3.886 -5.041 1.00 51.02 C ATOM 760 NE2 HIS A 53 -10.100 3.293 -4.197 1.00 11.41 N ATOM 0 H HIS A 53 -15.200 2.298 -0.882 1.00 12.33 H new ATOM 0 HA HIS A 53 -12.567 1.167 -1.534 1.00 41.23 H new ATOM 0 HB2 HIS A 53 -14.114 2.323 -3.137 1.00 34.50 H new ATOM 0 HB3 HIS A 53 -13.857 3.795 -2.222 1.00 34.50 H new ATOM 0 HD1 HIS A 53 -13.050 4.186 -5.012 1.00 14.23 H new ATOM 0 HD2 HIS A 53 -10.480 2.306 -2.257 1.00 21.21 H new ATOM 0 HE1 HIS A 53 -10.686 4.353 -5.975 1.00 51.02 H new ATOM 767 N TYR A 54 -11.266 2.365 0.239 1.00 11.14 N ATOM 768 CA TYR A 54 -10.407 3.091 1.165 1.00 35.34 C ATOM 769 C TYR A 54 -9.092 3.344 0.455 1.00 64.21 C ATOM 770 O TYR A 54 -8.645 2.494 -0.319 1.00 32.22 O ATOM 771 CB TYR A 54 -10.184 2.282 2.450 1.00 14.00 C ATOM 772 CG TYR A 54 -11.438 2.018 3.262 1.00 53.44 C ATOM 773 CD1 TYR A 54 -11.938 2.992 4.146 1.00 34.44 C ATOM 774 CD2 TYR A 54 -12.114 0.793 3.127 1.00 43.32 C ATOM 775 CE1 TYR A 54 -13.099 2.730 4.899 1.00 74.42 C ATOM 776 CE2 TYR A 54 -13.257 0.516 3.889 1.00 3.31 C ATOM 777 CZ TYR A 54 -13.753 1.480 4.791 1.00 42.41 C ATOM 778 OH TYR A 54 -14.827 1.192 5.572 1.00 22.31 O ATOM 0 H TYR A 54 -10.858 1.493 -0.098 1.00 11.14 H new ATOM 0 HA TYR A 54 -10.871 4.033 1.458 1.00 35.34 H new ATOM 0 HB2 TYR A 54 -9.731 1.326 2.187 1.00 14.00 H new ATOM 0 HB3 TYR A 54 -9.467 2.813 3.077 1.00 14.00 H new ATOM 0 HD1 TYR A 54 -11.431 3.940 4.247 1.00 34.44 H new ATOM 0 HD2 TYR A 54 -11.748 0.056 2.427 1.00 43.32 H new ATOM 0 HE1 TYR A 54 -13.492 3.487 5.562 1.00 74.42 H new ATOM 0 HE2 TYR A 54 -13.758 -0.435 3.786 1.00 3.31 H new ATOM 0 HH TYR A 54 -15.151 0.291 5.364 1.00 22.31 H new ATOM 787 N THR A 55 -8.441 4.467 0.747 1.00 0.32 N ATOM 788 CA THR A 55 -7.152 4.807 0.171 1.00 55.33 C ATOM 789 C THR A 55 -6.080 4.615 1.226 1.00 2.42 C ATOM 790 O THR A 55 -5.944 5.402 2.162 1.00 14.00 O ATOM 791 CB THR A 55 -7.208 6.106 -0.648 1.00 51.15 C ATOM 792 OG1 THR A 55 -5.979 6.341 -1.306 1.00 53.42 O ATOM 793 CG2 THR A 55 -7.682 7.339 0.108 1.00 53.13 C ATOM 0 H THR A 55 -8.799 5.169 1.395 1.00 0.32 H new ATOM 0 HA THR A 55 -6.845 4.122 -0.620 1.00 55.33 H new ATOM 0 HB THR A 55 -7.989 5.934 -1.389 1.00 51.15 H new ATOM 0 HG1 THR A 55 -6.038 7.172 -1.822 1.00 53.42 H new ATOM 0 HG21 THR A 55 -7.684 8.198 -0.562 1.00 53.13 H new ATOM 0 HG22 THR A 55 -8.691 7.170 0.484 1.00 53.13 H new ATOM 0 HG23 THR A 55 -7.011 7.533 0.945 1.00 53.13 H new ATOM 801 N PHE A 56 -5.403 3.467 1.131 1.00 75.53 N ATOM 802 CA PHE A 56 -4.238 3.154 1.931 1.00 75.44 C ATOM 803 C PHE A 56 -3.042 3.917 1.413 1.00 15.34 C ATOM 804 O PHE A 56 -2.776 3.875 0.212 1.00 43.03 O ATOM 805 CB PHE A 56 -3.963 1.642 1.979 1.00 54.33 C ATOM 806 CG PHE A 56 -4.550 0.913 3.177 1.00 14.12 C ATOM 807 CD1 PHE A 56 -5.786 1.293 3.741 1.00 71.43 C ATOM 808 CD2 PHE A 56 -3.851 -0.178 3.728 1.00 0.03 C ATOM 809 CE1 PHE A 56 -6.317 0.572 4.827 1.00 22.10 C ATOM 810 CE2 PHE A 56 -4.386 -0.908 4.801 1.00 52.04 C ATOM 811 CZ PHE A 56 -5.623 -0.534 5.345 1.00 12.01 C ATOM 0 H PHE A 56 -5.661 2.723 0.482 1.00 75.53 H new ATOM 0 HA PHE A 56 -4.435 3.465 2.957 1.00 75.44 H new ATOM 0 HB2 PHE A 56 -4.357 1.189 1.070 1.00 54.33 H new ATOM 0 HB3 PHE A 56 -2.884 1.485 1.972 1.00 54.33 H new ATOM 0 HD1 PHE A 56 -6.325 2.138 3.339 1.00 71.43 H new ATOM 0 HD2 PHE A 56 -2.891 -0.457 3.320 1.00 0.03 H new ATOM 0 HE1 PHE A 56 -7.259 0.870 5.263 1.00 22.10 H new ATOM 0 HE2 PHE A 56 -3.848 -1.753 5.205 1.00 52.04 H new ATOM 0 HZ PHE A 56 -6.043 -1.098 6.165 1.00 12.01 H new ATOM 820 N VAL A 57 -2.334 4.570 2.335 1.00 42.35 N ATOM 821 CA VAL A 57 -1.091 5.274 2.086 1.00 74.22 C ATOM 822 C VAL A 57 -0.140 4.896 3.221 1.00 71.34 C ATOM 823 O VAL A 57 -0.420 5.138 4.397 1.00 62.34 O ATOM 824 CB VAL A 57 -1.358 6.783 1.900 1.00 55.25 C ATOM 825 CG1 VAL A 57 -1.910 7.502 3.131 1.00 24.31 C ATOM 826 CG2 VAL A 57 -0.113 7.505 1.370 1.00 33.51 C ATOM 0 H VAL A 57 -2.628 4.621 3.310 1.00 42.35 H new ATOM 0 HA VAL A 57 -0.611 4.986 1.151 1.00 74.22 H new ATOM 0 HB VAL A 57 -2.155 6.830 1.158 1.00 55.25 H new ATOM 0 HG11 VAL A 57 -2.063 8.556 2.899 1.00 24.31 H new ATOM 0 HG12 VAL A 57 -2.860 7.052 3.420 1.00 24.31 H new ATOM 0 HG13 VAL A 57 -1.201 7.411 3.954 1.00 24.31 H new ATOM 0 HG21 VAL A 57 -0.332 8.566 1.249 1.00 33.51 H new ATOM 0 HG22 VAL A 57 0.708 7.382 2.077 1.00 33.51 H new ATOM 0 HG23 VAL A 57 0.171 7.081 0.407 1.00 33.51 H new ATOM 836 N TYR A 58 0.928 4.181 2.879 1.00 74.50 N ATOM 837 CA TYR A 58 1.971 3.781 3.820 1.00 60.34 C ATOM 838 C TYR A 58 3.088 4.820 3.786 1.00 0.32 C ATOM 839 O TYR A 58 3.610 5.113 2.705 1.00 1.43 O ATOM 840 CB TYR A 58 2.497 2.393 3.416 1.00 14.25 C ATOM 841 CG TYR A 58 3.454 1.713 4.383 1.00 34.51 C ATOM 842 CD1 TYR A 58 3.158 1.629 5.755 1.00 4.15 C ATOM 843 CD2 TYR A 58 4.603 1.065 3.894 1.00 33.21 C ATOM 844 CE1 TYR A 58 3.944 0.843 6.613 1.00 3.32 C ATOM 845 CE2 TYR A 58 5.404 0.285 4.745 1.00 22.32 C ATOM 846 CZ TYR A 58 5.053 0.135 6.103 1.00 73.11 C ATOM 847 OH TYR A 58 5.741 -0.730 6.894 1.00 22.25 O ATOM 0 H TYR A 58 1.096 3.858 1.926 1.00 74.50 H new ATOM 0 HA TYR A 58 1.578 3.724 4.835 1.00 60.34 H new ATOM 0 HB2 TYR A 58 1.640 1.735 3.267 1.00 14.25 H new ATOM 0 HB3 TYR A 58 2.998 2.487 2.452 1.00 14.25 H new ATOM 0 HD1 TYR A 58 2.316 2.176 6.154 1.00 4.15 H new ATOM 0 HD2 TYR A 58 4.872 1.168 2.853 1.00 33.21 H new ATOM 0 HE1 TYR A 58 3.700 0.780 7.663 1.00 3.32 H new ATOM 0 HE2 TYR A 58 6.289 -0.200 4.359 1.00 22.32 H new ATOM 0 HH TYR A 58 6.473 -1.131 6.381 1.00 22.25 H new ATOM 856 N GLU A 59 3.517 5.337 4.936 1.00 3.12 N ATOM 857 CA GLU A 59 4.685 6.199 5.063 1.00 0.41 C ATOM 858 C GLU A 59 5.642 5.632 6.117 1.00 74.13 C ATOM 859 O GLU A 59 5.427 5.738 7.321 1.00 2.13 O ATOM 860 CB GLU A 59 4.316 7.675 5.280 1.00 21.33 C ATOM 861 CG GLU A 59 3.503 8.029 6.532 1.00 55.33 C ATOM 862 CD GLU A 59 3.627 9.519 6.851 1.00 40.03 C ATOM 863 OE1 GLU A 59 4.756 9.998 7.132 1.00 24.54 O ATOM 864 OE2 GLU A 59 2.608 10.239 6.839 1.00 11.04 O ATOM 0 H GLU A 59 3.049 5.162 5.825 1.00 3.12 H new ATOM 0 HA GLU A 59 5.219 6.200 4.113 1.00 0.41 H new ATOM 0 HB2 GLU A 59 5.241 8.252 5.306 1.00 21.33 H new ATOM 0 HB3 GLU A 59 3.754 8.012 4.409 1.00 21.33 H new ATOM 0 HG2 GLU A 59 2.455 7.771 6.377 1.00 55.33 H new ATOM 0 HG3 GLU A 59 3.854 7.440 7.379 1.00 55.33 H new ATOM 869 N ASN A 60 6.705 4.988 5.642 1.00 60.10 N ATOM 870 CA ASN A 60 7.761 4.317 6.391 1.00 1.11 C ATOM 871 C ASN A 60 7.260 3.207 7.314 1.00 71.52 C ATOM 872 O ASN A 60 7.501 2.036 7.035 1.00 64.32 O ATOM 873 CB ASN A 60 8.680 5.322 7.099 1.00 31.25 C ATOM 874 CG ASN A 60 10.110 4.813 7.097 1.00 54.24 C ATOM 875 OD1 ASN A 60 10.506 4.014 8.064 1.00 4.44 O flip ATOM 876 ND2 ASN A 60 10.887 5.167 6.221 1.00 23.55 N flip ATOM 0 H ASN A 60 6.862 4.917 4.637 1.00 60.10 H new ATOM 0 HA ASN A 60 8.369 3.796 5.651 1.00 1.11 H new ATOM 0 HB2 ASN A 60 8.629 6.289 6.598 1.00 31.25 H new ATOM 0 HB3 ASN A 60 8.342 5.476 8.124 1.00 31.25 H new ATOM 0 HD21 ASN A 60 10.568 5.787 5.476 1.00 23.55 H new ATOM 0 HD22 ASN A 60 11.854 4.842 6.235 1.00 23.55 H new ATOM 882 N GLU A 61 6.585 3.548 8.406 1.00 51.13 N ATOM 883 CA GLU A 61 6.045 2.604 9.386 1.00 64.34 C ATOM 884 C GLU A 61 4.608 2.970 9.788 1.00 62.43 C ATOM 885 O GLU A 61 3.964 2.173 10.469 1.00 55.33 O ATOM 886 CB GLU A 61 6.970 2.472 10.620 1.00 71.44 C ATOM 887 CG GLU A 61 8.443 2.234 10.240 1.00 13.13 C ATOM 888 CD GLU A 61 9.360 1.815 11.397 1.00 31.11 C ATOM 889 OE1 GLU A 61 9.972 2.719 12.017 1.00 11.11 O ATOM 890 OE2 GLU A 61 9.589 0.606 11.610 1.00 4.45 O ATOM 0 H GLU A 61 6.391 4.521 8.644 1.00 51.13 H new ATOM 0 HA GLU A 61 6.007 1.625 8.908 1.00 64.34 H new ATOM 0 HB2 GLU A 61 6.897 3.378 11.222 1.00 71.44 H new ATOM 0 HB3 GLU A 61 6.622 1.647 11.242 1.00 71.44 H new ATOM 0 HG2 GLU A 61 8.482 1.464 9.470 1.00 13.13 H new ATOM 0 HG3 GLU A 61 8.839 3.148 9.797 1.00 13.13 H new ATOM 895 N ASP A 62 4.086 4.120 9.349 1.00 72.31 N ATOM 896 CA ASP A 62 2.714 4.569 9.582 1.00 73.33 C ATOM 897 C ASP A 62 1.876 4.108 8.388 1.00 44.02 C ATOM 898 O ASP A 62 2.273 4.330 7.244 1.00 64.13 O ATOM 899 CB ASP A 62 2.673 6.107 9.689 1.00 35.35 C ATOM 900 CG ASP A 62 2.349 6.611 11.095 1.00 64.34 C ATOM 901 OD1 ASP A 62 3.132 6.333 12.031 1.00 11.54 O ATOM 902 OD2 ASP A 62 1.371 7.386 11.225 1.00 75.51 O ATOM 0 H ASP A 62 4.630 4.787 8.801 1.00 72.31 H new ATOM 0 HA ASP A 62 2.325 4.154 10.512 1.00 73.33 H new ATOM 0 HB2 ASP A 62 3.637 6.511 9.380 1.00 35.35 H new ATOM 0 HB3 ASP A 62 1.928 6.492 8.993 1.00 35.35 H new ATOM 906 N LEU A 63 0.722 3.473 8.606 1.00 12.43 N ATOM 907 CA LEU A 63 -0.177 3.017 7.542 1.00 1.04 C ATOM 908 C LEU A 63 -1.500 3.756 7.731 1.00 24.21 C ATOM 909 O LEU A 63 -2.328 3.370 8.564 1.00 74.11 O ATOM 910 CB LEU A 63 -0.329 1.475 7.547 1.00 73.40 C ATOM 911 CG LEU A 63 -0.289 0.736 6.181 1.00 54.11 C ATOM 912 CD1 LEU A 63 -0.980 -0.620 6.345 1.00 53.01 C ATOM 913 CD2 LEU A 63 -0.901 1.419 4.942 1.00 11.01 C ATOM 0 H LEU A 63 0.380 3.257 9.542 1.00 12.43 H new ATOM 0 HA LEU A 63 0.228 3.248 6.557 1.00 1.04 H new ATOM 0 HB2 LEU A 63 0.462 1.063 8.173 1.00 73.40 H new ATOM 0 HB3 LEU A 63 -1.276 1.234 8.030 1.00 73.40 H new ATOM 0 HG LEU A 63 0.777 0.696 5.958 1.00 54.11 H new ATOM 0 HD11 LEU A 63 -0.962 -1.155 5.395 1.00 53.01 H new ATOM 0 HD12 LEU A 63 -0.457 -1.206 7.101 1.00 53.01 H new ATOM 0 HD13 LEU A 63 -2.013 -0.467 6.656 1.00 53.01 H new ATOM 0 HD21 LEU A 63 -0.788 0.768 4.075 1.00 11.01 H new ATOM 0 HD22 LEU A 63 -1.960 1.610 5.118 1.00 11.01 H new ATOM 0 HD23 LEU A 63 -0.388 2.363 4.756 1.00 11.01 H new ATOM 924 N VAL A 64 -1.713 4.837 6.988 1.00 35.51 N ATOM 925 CA VAL A 64 -2.892 5.690 7.123 1.00 12.02 C ATOM 926 C VAL A 64 -4.019 5.141 6.227 1.00 34.11 C ATOM 927 O VAL A 64 -3.773 4.351 5.305 1.00 21.31 O ATOM 928 CB VAL A 64 -2.466 7.146 6.813 1.00 52.25 C ATOM 929 CG1 VAL A 64 -3.611 8.168 6.902 1.00 34.21 C ATOM 930 CG2 VAL A 64 -1.336 7.606 7.757 1.00 2.02 C ATOM 0 H VAL A 64 -1.065 5.151 6.266 1.00 35.51 H new ATOM 0 HA VAL A 64 -3.298 5.690 8.135 1.00 12.02 H new ATOM 0 HB VAL A 64 -2.124 7.119 5.778 1.00 52.25 H new ATOM 0 HG11 VAL A 64 -3.230 9.163 6.671 1.00 34.21 H new ATOM 0 HG12 VAL A 64 -4.391 7.904 6.188 1.00 34.21 H new ATOM 0 HG13 VAL A 64 -4.025 8.163 7.910 1.00 34.21 H new ATOM 0 HG21 VAL A 64 -1.056 8.632 7.517 1.00 2.02 H new ATOM 0 HG22 VAL A 64 -1.682 7.556 8.790 1.00 2.02 H new ATOM 0 HG23 VAL A 64 -0.470 6.955 7.632 1.00 2.02 H new ATOM 940 N TYR A 65 -5.261 5.538 6.518 1.00 51.34 N ATOM 941 CA TYR A 65 -6.440 5.324 5.689 1.00 34.53 C ATOM 942 C TYR A 65 -7.453 6.426 5.900 1.00 32.34 C ATOM 943 O TYR A 65 -7.520 7.078 6.948 1.00 60.53 O ATOM 944 CB TYR A 65 -7.097 3.957 5.971 1.00 14.01 C ATOM 945 CG TYR A 65 -7.218 3.561 7.435 1.00 23.14 C ATOM 946 CD1 TYR A 65 -8.023 4.276 8.347 1.00 64.52 C ATOM 947 CD2 TYR A 65 -6.455 2.478 7.898 1.00 40.44 C ATOM 948 CE1 TYR A 65 -7.971 3.968 9.720 1.00 1.31 C ATOM 949 CE2 TYR A 65 -6.371 2.182 9.262 1.00 44.05 C ATOM 950 CZ TYR A 65 -7.124 2.934 10.180 1.00 60.12 C ATOM 951 OH TYR A 65 -7.036 2.625 11.494 1.00 13.40 O ATOM 0 H TYR A 65 -5.477 6.040 7.379 1.00 51.34 H new ATOM 0 HA TYR A 65 -6.106 5.336 4.651 1.00 34.53 H new ATOM 0 HB2 TYR A 65 -8.095 3.959 5.533 1.00 14.01 H new ATOM 0 HB3 TYR A 65 -6.524 3.188 5.454 1.00 14.01 H new ATOM 0 HD1 TYR A 65 -8.678 5.058 7.993 1.00 64.52 H new ATOM 0 HD2 TYR A 65 -5.923 1.862 7.188 1.00 40.44 H new ATOM 0 HE1 TYR A 65 -8.578 4.521 10.421 1.00 1.31 H new ATOM 0 HE2 TYR A 65 -5.733 1.382 9.607 1.00 44.05 H new ATOM 0 HH TYR A 65 -6.403 1.886 11.615 1.00 13.40 H new ATOM 960 N GLU A 66 -8.291 6.550 4.886 1.00 14.30 N ATOM 961 CA GLU A 66 -9.520 7.298 4.841 1.00 35.31 C ATOM 962 C GLU A 66 -10.360 6.614 3.743 1.00 2.03 C ATOM 963 O GLU A 66 -9.824 5.854 2.924 1.00 73.25 O ATOM 964 CB GLU A 66 -9.151 8.769 4.587 1.00 32.44 C ATOM 965 CG GLU A 66 -10.290 9.667 4.115 1.00 42.23 C ATOM 966 CD GLU A 66 -11.473 9.831 5.085 1.00 53.24 C ATOM 967 OE1 GLU A 66 -11.939 8.837 5.689 1.00 2.01 O ATOM 968 OE2 GLU A 66 -11.966 10.974 5.231 1.00 23.50 O ATOM 0 H GLU A 66 -8.105 6.085 3.997 1.00 14.30 H new ATOM 0 HA GLU A 66 -10.114 7.305 5.755 1.00 35.31 H new ATOM 0 HB2 GLU A 66 -8.743 9.186 5.508 1.00 32.44 H new ATOM 0 HB3 GLU A 66 -8.356 8.801 3.842 1.00 32.44 H new ATOM 0 HG2 GLU A 66 -9.882 10.655 3.903 1.00 42.23 H new ATOM 0 HG3 GLU A 66 -10.671 9.271 3.174 1.00 42.23 H new ATOM 973 N GLU A 67 -11.673 6.812 3.776 1.00 22.20 N ATOM 974 CA GLU A 67 -12.647 6.265 2.847 1.00 64.21 C ATOM 975 C GLU A 67 -12.684 7.167 1.607 1.00 12.24 C ATOM 976 O GLU A 67 -12.496 8.384 1.695 1.00 71.12 O ATOM 977 CB GLU A 67 -13.986 6.147 3.596 1.00 13.43 C ATOM 978 CG GLU A 67 -14.960 5.134 2.971 1.00 23.10 C ATOM 979 CD GLU A 67 -16.005 4.591 3.964 1.00 62.11 C ATOM 980 OE1 GLU A 67 -16.124 5.103 5.113 1.00 64.53 O ATOM 981 OE2 GLU A 67 -16.707 3.619 3.617 1.00 62.21 O ATOM 0 H GLU A 67 -12.108 7.392 4.494 1.00 22.20 H new ATOM 0 HA GLU A 67 -12.395 5.266 2.490 1.00 64.21 H new ATOM 0 HB2 GLU A 67 -13.790 5.859 4.629 1.00 13.43 H new ATOM 0 HB3 GLU A 67 -14.464 7.126 3.624 1.00 13.43 H new ATOM 0 HG2 GLU A 67 -15.476 5.607 2.135 1.00 23.10 H new ATOM 0 HG3 GLU A 67 -14.391 4.299 2.563 1.00 23.10 H new ATOM 986 N GLU A 68 -12.863 6.584 0.424 1.00 20.51 N ATOM 987 CA GLU A 68 -12.624 7.288 -0.829 1.00 5.14 C ATOM 988 C GLU A 68 -13.893 8.044 -1.242 1.00 70.13 C ATOM 989 O GLU A 68 -14.696 7.549 -2.044 1.00 24.31 O ATOM 990 CB GLU A 68 -12.060 6.323 -1.897 1.00 41.04 C ATOM 991 CG GLU A 68 -10.898 6.949 -2.681 1.00 44.43 C ATOM 992 CD GLU A 68 -11.297 8.245 -3.385 1.00 14.30 C ATOM 993 OE1 GLU A 68 -11.440 9.279 -2.693 1.00 74.53 O ATOM 994 OE2 GLU A 68 -11.367 8.247 -4.637 1.00 63.51 O ATOM 0 H GLU A 68 -13.175 5.620 0.309 1.00 20.51 H new ATOM 0 HA GLU A 68 -11.851 8.046 -0.705 1.00 5.14 H new ATOM 0 HB2 GLU A 68 -11.720 5.407 -1.414 1.00 41.04 H new ATOM 0 HB3 GLU A 68 -12.855 6.043 -2.588 1.00 41.04 H new ATOM 0 HG2 GLU A 68 -10.071 7.149 -2.000 1.00 44.43 H new ATOM 0 HG3 GLU A 68 -10.536 6.234 -3.420 1.00 44.43 H new