USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 40 THR OG1 : rot -171:sc= 0.296 USER MOD Set 1.2: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 26 CYS SG : rot 80:sc= -5.09 USER MOD Set 2.2: A 30 ASN : amide:sc= -2.37 K(o=-7.5,f=-5.4) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0427 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -167:sc=-0.00801 (180deg=-0.235) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -2.14! K(o=-2.1!,f=-0.78) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 MET CE :methyl -156:sc= -1.9 (180deg=-2.4) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.594 USER MOD Single : A 43 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.16) USER MOD Single : A 46 CYS SG : rot 62:sc= -1.1 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -0.0135 X(o=-0.014,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.541 -2.354 -3.104 1.00 0.00 N ATOM 128 CA THR A 12 8.812 -2.491 -4.530 1.00 0.00 C ATOM 129 C THR A 12 7.687 -1.888 -5.364 1.00 0.00 C ATOM 130 O THR A 12 6.580 -1.675 -4.869 1.00 0.00 O ATOM 131 CB THR A 12 8.994 -3.968 -4.927 1.00 0.00 C ATOM 132 OG1 THR A 12 7.736 -4.649 -4.876 1.00 0.00 O ATOM 133 CG2 THR A 12 9.987 -4.658 -4.003 1.00 0.00 C ATOM 0 HA THR A 12 9.738 -1.951 -4.729 1.00 0.00 H new ATOM 0 HB THR A 12 9.383 -4.002 -5.945 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.861 -5.587 -5.131 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.099 -5.700 -4.303 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.952 -4.156 -4.066 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.621 -4.613 -2.977 1.00 0.00 H new ATOM 141 N ALA A 13 7.977 -1.616 -6.632 1.00 0.00 N ATOM 142 CA ALA A 13 6.988 -1.041 -7.535 1.00 0.00 C ATOM 143 C ALA A 13 5.715 -1.880 -7.563 1.00 0.00 C ATOM 144 O ALA A 13 4.608 -1.343 -7.594 1.00 0.00 O ATOM 145 CB ALA A 13 7.566 -0.909 -8.936 1.00 0.00 C ATOM 0 H ALA A 13 8.889 -1.785 -7.057 1.00 0.00 H new ATOM 0 HA ALA A 13 6.729 -0.049 -7.165 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.816 -0.478 -9.600 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.442 -0.261 -8.909 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.854 -1.893 -9.305 1.00 0.00 H new ATOM 151 N GLN A 14 5.881 -3.199 -7.552 1.00 0.00 N ATOM 152 CA GLN A 14 4.744 -4.111 -7.577 1.00 0.00 C ATOM 153 C GLN A 14 3.843 -3.892 -6.367 1.00 0.00 C ATOM 154 O GLN A 14 2.619 -3.860 -6.490 1.00 0.00 O ATOM 155 CB GLN A 14 5.228 -5.562 -7.612 1.00 0.00 C ATOM 156 CG GLN A 14 5.670 -6.023 -8.991 1.00 0.00 C ATOM 157 CD GLN A 14 5.877 -7.523 -9.066 1.00 0.00 C ATOM 158 OE1 GLN A 14 4.917 -8.292 -9.124 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.135 -7.948 -9.066 1.00 0.00 N ATOM 0 H GLN A 14 6.791 -3.659 -7.526 1.00 0.00 H new ATOM 0 HA GLN A 14 4.166 -3.906 -8.478 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.059 -5.676 -6.916 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.427 -6.212 -7.260 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.922 -5.726 -9.726 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.598 -5.518 -9.259 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.900 -7.276 -9.017 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.336 -8.947 -9.115 1.00 0.00 H new ATOM 168 N GLU A 15 4.457 -3.743 -5.197 1.00 0.00 N ATOM 169 CA GLU A 15 3.709 -3.528 -3.964 1.00 0.00 C ATOM 170 C GLU A 15 2.870 -2.256 -4.051 1.00 0.00 C ATOM 171 O GLU A 15 1.701 -2.244 -3.666 1.00 0.00 O ATOM 172 CB GLU A 15 4.663 -3.442 -2.771 1.00 0.00 C ATOM 173 CG GLU A 15 4.936 -4.784 -2.112 1.00 0.00 C ATOM 174 CD GLU A 15 5.580 -5.778 -3.059 1.00 0.00 C ATOM 175 OE1 GLU A 15 4.984 -6.058 -4.119 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.680 -6.275 -2.739 1.00 0.00 O ATOM 0 H GLU A 15 5.470 -3.767 -5.077 1.00 0.00 H new ATOM 0 HA GLU A 15 3.039 -4.376 -3.824 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.608 -3.011 -3.102 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.244 -2.761 -2.030 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.586 -4.636 -1.250 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.000 -5.198 -1.738 1.00 0.00 H new ATOM 183 N GLU A 16 3.476 -1.188 -4.560 1.00 0.00 N ATOM 184 CA GLU A 16 2.785 0.089 -4.696 1.00 0.00 C ATOM 185 C GLU A 16 1.526 -0.061 -5.545 1.00 0.00 C ATOM 186 O GLU A 16 0.419 0.220 -5.087 1.00 0.00 O ATOM 187 CB GLU A 16 3.714 1.132 -5.321 1.00 0.00 C ATOM 188 CG GLU A 16 4.976 1.386 -4.514 1.00 0.00 C ATOM 189 CD GLU A 16 5.738 2.607 -4.991 1.00 0.00 C ATOM 190 OE1 GLU A 16 5.425 3.721 -4.522 1.00 0.00 O ATOM 191 OE2 GLU A 16 6.647 2.448 -5.833 1.00 0.00 O ATOM 0 H GLU A 16 4.443 -1.182 -4.885 1.00 0.00 H new ATOM 0 HA GLU A 16 2.493 0.423 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.993 0.804 -6.322 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.170 2.070 -5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.712 1.515 -3.464 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.624 0.511 -4.575 1.00 0.00 H new ATOM 198 N MET A 17 1.705 -0.506 -6.784 1.00 0.00 N ATOM 199 CA MET A 17 0.584 -0.695 -7.698 1.00 0.00 C ATOM 200 C MET A 17 -0.410 -1.706 -7.136 1.00 0.00 C ATOM 201 O MET A 17 -1.622 -1.502 -7.202 1.00 0.00 O ATOM 202 CB MET A 17 1.085 -1.161 -9.066 1.00 0.00 C ATOM 203 CG MET A 17 1.894 -2.447 -9.011 1.00 0.00 C ATOM 204 SD MET A 17 2.268 -3.102 -10.649 1.00 0.00 S ATOM 205 CE MET A 17 0.773 -4.026 -10.993 1.00 0.00 C ATOM 0 H MET A 17 2.615 -0.743 -7.179 1.00 0.00 H new ATOM 0 HA MET A 17 0.076 0.263 -7.813 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.230 -1.307 -9.726 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.698 -0.375 -9.507 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.826 -2.263 -8.476 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.342 -3.195 -8.442 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.851 -4.492 -11.975 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.640 -4.798 -10.235 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.083 -3.351 -10.978 1.00 0.00 H new ATOM 215 N ALA A 18 0.110 -2.798 -6.585 1.00 0.00 N ATOM 216 CA ALA A 18 -0.732 -3.840 -6.011 1.00 0.00 C ATOM 217 C ALA A 18 -1.593 -3.288 -4.879 1.00 0.00 C ATOM 218 O ALA A 18 -2.781 -3.600 -4.781 1.00 0.00 O ATOM 219 CB ALA A 18 0.124 -4.994 -5.511 1.00 0.00 C ATOM 0 H ALA A 18 1.111 -2.984 -6.524 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.397 -4.207 -6.793 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.518 -5.765 -5.085 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.692 -5.413 -6.342 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.812 -4.632 -4.747 1.00 0.00 H new ATOM 225 N LEU A 19 -0.988 -2.469 -4.027 1.00 0.00 N ATOM 226 CA LEU A 19 -1.700 -1.874 -2.901 1.00 0.00 C ATOM 227 C LEU A 19 -2.890 -1.050 -3.383 1.00 0.00 C ATOM 228 O LEU A 19 -3.977 -1.115 -2.809 1.00 0.00 O ATOM 229 CB LEU A 19 -0.754 -0.994 -2.082 1.00 0.00 C ATOM 230 CG LEU A 19 -1.313 -0.451 -0.766 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.744 -1.592 0.142 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.283 0.427 -0.071 1.00 0.00 C ATOM 0 H LEU A 19 -0.006 -2.201 -4.094 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.072 -2.682 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.145 -1.569 -1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.449 -0.150 -2.700 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.189 0.159 -0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.139 -1.186 1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.516 -2.180 -0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.886 -2.229 0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.698 0.805 0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.612 -0.159 0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.024 1.265 -0.718 1.00 0.00 H new ATOM 244 N LEU A 20 -2.677 -0.276 -4.442 1.00 0.00 N ATOM 245 CA LEU A 20 -3.732 0.559 -5.004 1.00 0.00 C ATOM 246 C LEU A 20 -4.832 -0.296 -5.625 1.00 0.00 C ATOM 247 O LEU A 20 -6.012 -0.115 -5.331 1.00 0.00 O ATOM 248 CB LEU A 20 -3.154 1.508 -6.055 1.00 0.00 C ATOM 249 CG LEU A 20 -2.326 2.678 -5.520 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.531 3.326 -6.642 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.225 3.701 -4.841 1.00 0.00 C ATOM 0 H LEU A 20 -1.783 -0.210 -4.928 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.167 1.145 -4.194 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.530 0.928 -6.735 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.978 1.911 -6.644 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.624 2.293 -4.780 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.948 4.156 -6.243 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.859 2.590 -7.084 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.215 3.697 -7.405 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.619 4.526 -4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.951 4.081 -5.560 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.749 3.230 -4.010 1.00 0.00 H new ATOM 263 N GLU A 21 -4.434 -1.230 -6.484 1.00 0.00 N ATOM 264 CA GLU A 21 -5.386 -2.114 -7.145 1.00 0.00 C ATOM 265 C GLU A 21 -6.182 -2.919 -6.122 1.00 0.00 C ATOM 266 O GLU A 21 -7.393 -3.092 -6.258 1.00 0.00 O ATOM 267 CB GLU A 21 -4.658 -3.061 -8.101 1.00 0.00 C ATOM 268 CG GLU A 21 -3.933 -2.348 -9.230 1.00 0.00 C ATOM 269 CD GLU A 21 -4.743 -1.207 -9.814 1.00 0.00 C ATOM 270 OE1 GLU A 21 -4.689 -0.093 -9.252 1.00 0.00 O ATOM 271 OE2 GLU A 21 -5.431 -1.428 -10.833 1.00 0.00 O ATOM 0 H GLU A 21 -3.460 -1.393 -6.738 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.080 -1.497 -7.715 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.938 -3.653 -7.535 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.379 -3.759 -8.527 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.983 -1.962 -8.860 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.701 -3.065 -10.018 1.00 0.00 H new ATOM 278 N ALA A 22 -5.492 -3.409 -5.097 1.00 0.00 N ATOM 279 CA ALA A 22 -6.134 -4.194 -4.050 1.00 0.00 C ATOM 280 C ALA A 22 -7.115 -3.345 -3.250 1.00 0.00 C ATOM 281 O ALA A 22 -8.190 -3.811 -2.871 1.00 0.00 O ATOM 282 CB ALA A 22 -5.086 -4.801 -3.128 1.00 0.00 C ATOM 0 H ALA A 22 -4.489 -3.276 -4.970 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.694 -4.999 -4.526 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.579 -5.385 -2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.426 -5.449 -3.704 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.501 -4.005 -2.668 1.00 0.00 H new ATOM 288 N VAL A 23 -6.740 -2.095 -2.996 1.00 0.00 N ATOM 289 CA VAL A 23 -7.588 -1.180 -2.242 1.00 0.00 C ATOM 290 C VAL A 23 -8.849 -0.829 -3.023 1.00 0.00 C ATOM 291 O VAL A 23 -9.956 -0.876 -2.487 1.00 0.00 O ATOM 292 CB VAL A 23 -6.838 0.118 -1.889 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.808 1.173 -1.377 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.748 -0.158 -0.864 1.00 0.00 C ATOM 0 H VAL A 23 -5.854 -1.693 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.866 -1.692 -1.321 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.366 0.501 -2.793 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.260 2.083 -1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.548 1.391 -2.147 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.311 0.802 -0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.228 0.770 -0.626 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.196 -0.566 0.042 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.038 -0.877 -1.273 1.00 0.00 H new ATOM 304 N MET A 24 -8.674 -0.479 -4.292 1.00 0.00 N ATOM 305 CA MET A 24 -9.799 -0.122 -5.148 1.00 0.00 C ATOM 306 C MET A 24 -10.722 -1.318 -5.360 1.00 0.00 C ATOM 307 O MET A 24 -11.945 -1.181 -5.343 1.00 0.00 O ATOM 308 CB MET A 24 -9.297 0.396 -6.498 1.00 0.00 C ATOM 309 CG MET A 24 -8.494 -0.630 -7.281 1.00 0.00 C ATOM 310 SD MET A 24 -7.847 0.029 -8.829 1.00 0.00 S ATOM 311 CE MET A 24 -9.356 0.206 -9.779 1.00 0.00 C ATOM 0 H MET A 24 -7.764 -0.435 -4.751 1.00 0.00 H new ATOM 0 HA MET A 24 -10.364 0.667 -4.652 1.00 0.00 H new ATOM 0 HB2 MET A 24 -10.151 0.711 -7.097 1.00 0.00 H new ATOM 0 HB3 MET A 24 -8.680 1.279 -6.333 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.666 -0.983 -6.667 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.124 -1.494 -7.493 1.00 0.00 H new ATOM 0 HE1 MET A 24 -9.108 0.381 -10.826 1.00 0.00 H new ATOM 0 HE2 MET A 24 -9.949 -0.705 -9.693 1.00 0.00 H new ATOM 0 HE3 MET A 24 -9.930 1.050 -9.396 1.00 0.00 H new ATOM 321 N ASP A 25 -10.128 -2.489 -5.561 1.00 0.00 N ATOM 322 CA ASP A 25 -10.897 -3.709 -5.776 1.00 0.00 C ATOM 323 C ASP A 25 -11.808 -3.994 -4.586 1.00 0.00 C ATOM 324 O ASP A 25 -13.024 -4.123 -4.739 1.00 0.00 O ATOM 325 CB ASP A 25 -9.959 -4.894 -6.010 1.00 0.00 C ATOM 326 CG ASP A 25 -10.571 -5.948 -6.912 1.00 0.00 C ATOM 327 OD1 ASP A 25 -11.617 -6.517 -6.535 1.00 0.00 O ATOM 328 OD2 ASP A 25 -10.005 -6.204 -7.996 1.00 0.00 O ATOM 0 H ASP A 25 -9.117 -2.619 -5.580 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.518 -3.566 -6.661 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.030 -4.536 -6.453 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.702 -5.345 -5.052 1.00 0.00 H new ATOM 333 N CYS A 26 -11.214 -4.092 -3.402 1.00 0.00 N ATOM 334 CA CYS A 26 -11.972 -4.363 -2.186 1.00 0.00 C ATOM 335 C CYS A 26 -12.483 -3.068 -1.564 1.00 0.00 C ATOM 336 O CYS A 26 -13.688 -2.825 -1.515 1.00 0.00 O ATOM 337 CB CYS A 26 -11.105 -5.119 -1.178 1.00 0.00 C ATOM 338 SG CYS A 26 -11.981 -5.615 0.324 1.00 0.00 S ATOM 0 H CYS A 26 -10.210 -3.988 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.830 -4.980 -2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.699 -6.009 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.258 -4.492 -0.901 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.675 -6.688 0.087 1.00 0.00 H new ATOM 344 N GLY A 27 -11.558 -2.240 -1.087 1.00 0.00 N ATOM 345 CA GLY A 27 -11.936 -0.981 -0.472 1.00 0.00 C ATOM 346 C GLY A 27 -11.026 -0.602 0.680 1.00 0.00 C ATOM 347 O GLY A 27 -10.120 -1.355 1.038 1.00 0.00 O ATOM 0 H GLY A 27 -10.554 -2.419 -1.116 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.913 -0.192 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.963 -1.050 -0.113 1.00 0.00 H new ATOM 351 N PHE A 28 -11.266 0.568 1.261 1.00 0.00 N ATOM 352 CA PHE A 28 -10.459 1.047 2.377 1.00 0.00 C ATOM 353 C PHE A 28 -10.871 0.364 3.678 1.00 0.00 C ATOM 354 O PHE A 28 -12.043 0.053 3.884 1.00 0.00 O ATOM 355 CB PHE A 28 -10.595 2.564 2.519 1.00 0.00 C ATOM 356 CG PHE A 28 -9.564 3.177 3.423 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.229 3.208 3.052 1.00 0.00 C ATOM 358 CD2 PHE A 28 -9.929 3.721 4.643 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.277 3.772 3.880 1.00 0.00 C ATOM 360 CE2 PHE A 28 -8.982 4.287 5.476 1.00 0.00 C ATOM 361 CZ PHE A 28 -7.654 4.311 5.095 1.00 0.00 C ATOM 0 H PHE A 28 -12.013 1.202 0.978 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.417 0.801 2.171 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.519 3.021 1.532 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.588 2.797 2.903 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -7.929 2.786 2.104 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -10.965 3.703 4.947 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.240 3.791 3.578 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.280 4.710 6.424 1.00 0.00 H new ATOM 0 HZ PHE A 28 -6.912 4.750 5.746 1.00 0.00 H new ATOM 371 N GLY A 29 -9.897 0.134 4.554 1.00 0.00 N ATOM 372 CA GLY A 29 -10.178 -0.511 5.823 1.00 0.00 C ATOM 373 C GLY A 29 -10.097 -2.022 5.736 1.00 0.00 C ATOM 374 O GLY A 29 -9.874 -2.697 6.740 1.00 0.00 O ATOM 0 H GLY A 29 -8.919 0.383 4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.471 -0.155 6.572 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.173 -0.222 6.161 1.00 0.00 H new ATOM 378 N ASN A 30 -10.281 -2.554 4.532 1.00 0.00 N ATOM 379 CA ASN A 30 -10.231 -3.996 4.318 1.00 0.00 C ATOM 380 C ASN A 30 -8.787 -4.482 4.229 1.00 0.00 C ATOM 381 O ASN A 30 -8.446 -5.288 3.363 1.00 0.00 O ATOM 382 CB ASN A 30 -10.987 -4.370 3.042 1.00 0.00 C ATOM 383 CG ASN A 30 -12.352 -3.714 2.965 1.00 0.00 C ATOM 384 OD1 ASN A 30 -13.206 -3.929 3.825 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.563 -2.907 1.931 1.00 0.00 N ATOM 0 H ASN A 30 -10.466 -2.009 3.690 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.708 -4.482 5.169 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.397 -4.077 2.174 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.104 -5.453 2.997 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.462 -2.436 1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.826 -2.758 1.242 1.00 0.00 H new ATOM 392 N TRP A 31 -7.946 -3.988 5.129 1.00 0.00 N ATOM 393 CA TRP A 31 -6.539 -4.373 5.152 1.00 0.00 C ATOM 394 C TRP A 31 -6.382 -5.875 4.944 1.00 0.00 C ATOM 395 O TRP A 31 -5.410 -6.327 4.339 1.00 0.00 O ATOM 396 CB TRP A 31 -5.898 -3.960 6.478 1.00 0.00 C ATOM 397 CG TRP A 31 -6.074 -2.505 6.796 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.545 -1.972 7.961 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.783 -1.399 5.934 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.564 -0.601 7.876 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.100 -0.224 6.644 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.282 -1.287 4.635 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.935 1.044 6.094 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.119 -0.027 4.091 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.443 1.125 4.820 1.00 0.00 C ATOM 0 H TRP A 31 -8.213 -3.320 5.852 1.00 0.00 H new ATOM 0 HA TRP A 31 -6.034 -3.857 4.335 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.330 -4.555 7.283 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.833 -4.191 6.446 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.857 -2.544 8.823 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.874 0.034 8.612 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.027 -2.169 4.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.187 1.933 6.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.735 0.071 3.086 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.302 2.095 4.367 1.00 0.00 H new ATOM 416 N GLN A 32 -7.343 -6.642 5.448 1.00 0.00 N ATOM 417 CA GLN A 32 -7.310 -8.094 5.316 1.00 0.00 C ATOM 418 C GLN A 32 -7.385 -8.509 3.851 1.00 0.00 C ATOM 419 O GLN A 32 -6.490 -9.182 3.339 1.00 0.00 O ATOM 420 CB GLN A 32 -8.463 -8.725 6.098 1.00 0.00 C ATOM 421 CG GLN A 32 -8.603 -10.222 5.873 1.00 0.00 C ATOM 422 CD GLN A 32 -7.749 -11.036 6.824 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.161 -11.337 7.945 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.551 -11.399 6.381 1.00 0.00 N ATOM 0 H GLN A 32 -8.154 -6.282 5.951 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.365 -8.450 5.727 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.315 -8.538 7.162 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.394 -8.235 5.815 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.648 -10.508 5.994 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.324 -10.459 4.846 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.250 -11.128 5.445 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.932 -11.949 6.977 1.00 0.00 H new ATOM 433 N ASP A 33 -8.459 -8.104 3.181 1.00 0.00 N ATOM 434 CA ASP A 33 -8.651 -8.434 1.773 1.00 0.00 C ATOM 435 C ASP A 33 -7.476 -7.941 0.934 1.00 0.00 C ATOM 436 O ASP A 33 -6.986 -8.651 0.056 1.00 0.00 O ATOM 437 CB ASP A 33 -9.955 -7.822 1.258 1.00 0.00 C ATOM 438 CG ASP A 33 -10.578 -8.641 0.144 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.909 -8.840 -0.891 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.735 -9.082 0.308 1.00 0.00 O ATOM 0 H ASP A 33 -9.209 -7.547 3.590 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.707 -9.519 1.683 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.663 -7.736 2.082 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.762 -6.812 0.898 1.00 0.00 H new ATOM 445 N VAL A 34 -7.030 -6.720 1.210 1.00 0.00 N ATOM 446 CA VAL A 34 -5.913 -6.131 0.481 1.00 0.00 C ATOM 447 C VAL A 34 -4.653 -6.977 0.630 1.00 0.00 C ATOM 448 O VAL A 34 -3.873 -7.117 -0.311 1.00 0.00 O ATOM 449 CB VAL A 34 -5.618 -4.699 0.967 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.475 -4.090 0.169 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.866 -3.836 0.870 1.00 0.00 C ATOM 0 H VAL A 34 -7.425 -6.119 1.933 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.202 -6.097 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.316 -4.744 2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.280 -3.079 0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.579 -4.698 0.295 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.745 -4.057 -0.886 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.639 -2.828 1.217 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.201 -3.796 -0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.654 -4.265 1.490 1.00 0.00 H new ATOM 461 N ALA A 35 -4.461 -7.538 1.820 1.00 0.00 N ATOM 462 CA ALA A 35 -3.297 -8.372 2.092 1.00 0.00 C ATOM 463 C ALA A 35 -3.167 -9.487 1.060 1.00 0.00 C ATOM 464 O ALA A 35 -2.114 -10.111 0.935 1.00 0.00 O ATOM 465 CB ALA A 35 -3.382 -8.955 3.495 1.00 0.00 C ATOM 0 H ALA A 35 -5.097 -7.430 2.610 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.408 -7.745 2.024 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.506 -9.576 3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.418 -8.145 4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.283 -9.562 3.583 1.00 0.00 H new ATOM 471 N ASN A 36 -4.246 -9.733 0.323 1.00 0.00 N ATOM 472 CA ASN A 36 -4.253 -10.775 -0.697 1.00 0.00 C ATOM 473 C ASN A 36 -3.084 -10.599 -1.662 1.00 0.00 C ATOM 474 O ASN A 36 -2.214 -11.464 -1.762 1.00 0.00 O ATOM 475 CB ASN A 36 -5.573 -10.753 -1.469 1.00 0.00 C ATOM 476 CG ASN A 36 -6.680 -11.492 -0.742 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.342 -12.359 -1.312 1.00 0.00 O ATOM 478 ND2 ASN A 36 -6.887 -11.149 0.525 1.00 0.00 N ATOM 0 H ASN A 36 -5.126 -9.225 0.413 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.148 -11.738 -0.198 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.877 -9.719 -1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.424 -11.202 -2.451 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.619 -11.610 1.065 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.314 -10.424 0.957 1.00 0.00 H new ATOM 485 N GLN A 37 -3.072 -9.474 -2.369 1.00 0.00 N ATOM 486 CA GLN A 37 -2.010 -9.185 -3.326 1.00 0.00 C ATOM 487 C GLN A 37 -0.819 -8.530 -2.636 1.00 0.00 C ATOM 488 O GLN A 37 0.286 -8.498 -3.178 1.00 0.00 O ATOM 489 CB GLN A 37 -2.532 -8.277 -4.441 1.00 0.00 C ATOM 490 CG GLN A 37 -3.535 -8.955 -5.359 1.00 0.00 C ATOM 491 CD GLN A 37 -3.738 -8.203 -6.659 1.00 0.00 C ATOM 492 OE1 GLN A 37 -2.949 -8.334 -7.595 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.800 -7.409 -6.724 1.00 0.00 N ATOM 0 H GLN A 37 -3.785 -8.748 -2.298 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.681 -10.129 -3.761 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.997 -7.398 -3.994 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.689 -7.924 -5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.194 -9.967 -5.579 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.491 -9.045 -4.843 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.428 -7.331 -5.924 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.988 -6.877 -7.574 1.00 0.00 H new ATOM 502 N MET A 38 -1.050 -8.007 -1.436 1.00 0.00 N ATOM 503 CA MET A 38 0.005 -7.353 -0.671 1.00 0.00 C ATOM 504 C MET A 38 0.672 -8.336 0.286 1.00 0.00 C ATOM 505 O MET A 38 1.620 -7.985 0.989 1.00 0.00 O ATOM 506 CB MET A 38 -0.563 -6.167 0.111 1.00 0.00 C ATOM 507 CG MET A 38 -1.272 -5.146 -0.763 1.00 0.00 C ATOM 508 SD MET A 38 -0.209 -4.484 -2.060 1.00 0.00 S ATOM 509 CE MET A 38 1.189 -3.916 -1.095 1.00 0.00 C ATOM 0 H MET A 38 -1.959 -8.024 -0.973 1.00 0.00 H new ATOM 0 HA MET A 38 0.756 -6.990 -1.372 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.261 -6.538 0.861 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.248 -5.674 0.647 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.148 -5.609 -1.218 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.631 -4.327 -0.140 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.714 -3.133 -1.642 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.837 -3.520 -0.142 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.868 -4.749 -0.913 1.00 0.00 H new ATOM 519 N CYS A 39 0.171 -9.566 0.307 1.00 0.00 N ATOM 520 CA CYS A 39 0.719 -10.599 1.179 1.00 0.00 C ATOM 521 C CYS A 39 2.219 -10.405 1.377 1.00 0.00 C ATOM 522 O CYS A 39 2.766 -10.738 2.429 1.00 0.00 O ATOM 523 CB CYS A 39 0.444 -11.986 0.596 1.00 0.00 C ATOM 524 SG CYS A 39 0.655 -13.339 1.777 1.00 0.00 S ATOM 0 H CYS A 39 -0.613 -9.872 -0.269 1.00 0.00 H new ATOM 0 HA CYS A 39 0.230 -10.517 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.575 -12.011 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.110 -12.151 -0.251 1.00 0.00 H new ATOM 0 HG CYS A 39 0.398 -14.471 1.191 1.00 0.00 H new ATOM 530 N THR A 40 2.880 -9.866 0.358 1.00 0.00 N ATOM 531 CA THR A 40 4.317 -9.630 0.418 1.00 0.00 C ATOM 532 C THR A 40 4.707 -8.938 1.719 1.00 0.00 C ATOM 533 O THR A 40 5.881 -8.899 2.086 1.00 0.00 O ATOM 534 CB THR A 40 4.796 -8.774 -0.769 1.00 0.00 C ATOM 535 OG1 THR A 40 6.143 -8.341 -0.549 1.00 0.00 O ATOM 536 CG2 THR A 40 3.894 -7.564 -0.963 1.00 0.00 C ATOM 0 H THR A 40 2.443 -9.584 -0.519 1.00 0.00 H new ATOM 0 HA THR A 40 4.799 -10.606 0.370 1.00 0.00 H new ATOM 0 HB THR A 40 4.754 -9.386 -1.670 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.391 -7.684 -1.232 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.252 -6.975 -1.807 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.875 -7.898 -1.160 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.908 -6.952 -0.061 1.00 0.00 H new ATOM 544 N LYS A 41 3.714 -8.394 2.414 1.00 0.00 N ATOM 545 CA LYS A 41 3.952 -7.704 3.677 1.00 0.00 C ATOM 546 C LYS A 41 2.809 -7.952 4.656 1.00 0.00 C ATOM 547 O LYS A 41 1.894 -8.727 4.375 1.00 0.00 O ATOM 548 CB LYS A 41 4.115 -6.201 3.438 1.00 0.00 C ATOM 549 CG LYS A 41 5.206 -5.859 2.438 1.00 0.00 C ATOM 550 CD LYS A 41 6.574 -5.816 3.099 1.00 0.00 C ATOM 551 CE LYS A 41 7.615 -5.187 2.186 1.00 0.00 C ATOM 552 NZ LYS A 41 8.173 -6.173 1.220 1.00 0.00 N ATOM 0 H LYS A 41 2.736 -8.417 2.124 1.00 0.00 H new ATOM 0 HA LYS A 41 4.871 -8.099 4.110 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.168 -5.793 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.337 -5.713 4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.211 -6.598 1.637 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.992 -4.893 1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.513 -5.249 4.028 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.884 -6.827 3.363 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.166 -4.358 1.640 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.423 -4.771 2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.879 -5.706 0.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.624 -6.952 1.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.406 -6.551 0.628 1.00 0.00 H new ATOM 566 N THR A 42 2.867 -7.289 5.807 1.00 0.00 N ATOM 567 CA THR A 42 1.837 -7.438 6.827 1.00 0.00 C ATOM 568 C THR A 42 0.713 -6.427 6.626 1.00 0.00 C ATOM 569 O THR A 42 0.962 -5.243 6.397 1.00 0.00 O ATOM 570 CB THR A 42 2.420 -7.265 8.243 1.00 0.00 C ATOM 571 OG1 THR A 42 3.286 -6.126 8.280 1.00 0.00 O ATOM 572 CG2 THR A 42 3.188 -8.507 8.667 1.00 0.00 C ATOM 0 H THR A 42 3.617 -6.644 6.056 1.00 0.00 H new ATOM 0 HA THR A 42 1.437 -8.447 6.727 1.00 0.00 H new ATOM 0 HB THR A 42 1.593 -7.114 8.937 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.651 -6.022 9.183 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.590 -8.361 9.670 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.518 -9.367 8.666 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.007 -8.684 7.970 1.00 0.00 H new ATOM 580 N LYS A 43 -0.525 -6.902 6.713 1.00 0.00 N ATOM 581 CA LYS A 43 -1.689 -6.040 6.542 1.00 0.00 C ATOM 582 C LYS A 43 -1.481 -4.701 7.243 1.00 0.00 C ATOM 583 O LYS A 43 -1.956 -3.666 6.776 1.00 0.00 O ATOM 584 CB LYS A 43 -2.942 -6.726 7.091 1.00 0.00 C ATOM 585 CG LYS A 43 -3.106 -6.581 8.594 1.00 0.00 C ATOM 586 CD LYS A 43 -4.486 -7.022 9.049 1.00 0.00 C ATOM 587 CE LYS A 43 -4.457 -7.570 10.468 1.00 0.00 C ATOM 588 NZ LYS A 43 -3.814 -6.619 11.417 1.00 0.00 N ATOM 0 H LYS A 43 -0.748 -7.879 6.901 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.821 -5.856 5.476 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.820 -6.310 6.596 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.906 -7.786 6.838 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.347 -7.175 9.103 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.942 -5.542 8.880 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.174 -6.178 8.998 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.867 -7.785 8.371 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.475 -7.779 10.797 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.917 -8.517 10.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.034 -6.901 12.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.784 -6.632 11.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.175 -5.659 11.244 1.00 0.00 H new ATOM 602 N GLU A 44 -0.768 -4.729 8.364 1.00 0.00 N ATOM 603 CA GLU A 44 -0.498 -3.516 9.127 1.00 0.00 C ATOM 604 C GLU A 44 0.368 -2.549 8.325 1.00 0.00 C ATOM 605 O GLU A 44 0.146 -1.339 8.344 1.00 0.00 O ATOM 606 CB GLU A 44 0.193 -3.861 10.448 1.00 0.00 C ATOM 607 CG GLU A 44 -0.681 -4.657 11.402 1.00 0.00 C ATOM 608 CD GLU A 44 -0.039 -4.843 12.764 1.00 0.00 C ATOM 609 OE1 GLU A 44 1.139 -5.253 12.815 1.00 0.00 O ATOM 610 OE2 GLU A 44 -0.717 -4.576 13.779 1.00 0.00 O ATOM 0 H GLU A 44 -0.367 -5.577 8.764 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.451 -3.032 9.339 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.098 -4.430 10.237 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.504 -2.938 10.938 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.638 -4.149 11.522 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.891 -5.634 10.967 1.00 0.00 H new ATOM 617 N GLU A 45 1.356 -3.094 7.621 1.00 0.00 N ATOM 618 CA GLU A 45 2.257 -2.280 6.813 1.00 0.00 C ATOM 619 C GLU A 45 1.537 -1.726 5.587 1.00 0.00 C ATOM 620 O GLU A 45 1.806 -0.607 5.148 1.00 0.00 O ATOM 621 CB GLU A 45 3.471 -3.102 6.378 1.00 0.00 C ATOM 622 CG GLU A 45 4.545 -3.216 7.447 1.00 0.00 C ATOM 623 CD GLU A 45 5.938 -3.351 6.863 1.00 0.00 C ATOM 624 OE1 GLU A 45 6.097 -4.098 5.875 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.868 -2.709 7.394 1.00 0.00 O ATOM 0 H GLU A 45 1.552 -4.095 7.594 1.00 0.00 H new ATOM 0 HA GLU A 45 2.595 -1.443 7.423 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.140 -4.103 6.099 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.905 -2.650 5.486 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.508 -2.336 8.089 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.334 -4.080 8.078 1.00 0.00 H new ATOM 632 N CYS A 46 0.622 -2.518 5.038 1.00 0.00 N ATOM 633 CA CYS A 46 -0.136 -2.108 3.861 1.00 0.00 C ATOM 634 C CYS A 46 -0.923 -0.832 4.138 1.00 0.00 C ATOM 635 O CYS A 46 -1.174 -0.038 3.232 1.00 0.00 O ATOM 636 CB CYS A 46 -1.088 -3.225 3.428 1.00 0.00 C ATOM 637 SG CYS A 46 -0.274 -4.808 3.114 1.00 0.00 S ATOM 0 H CYS A 46 0.387 -3.447 5.389 1.00 0.00 H new ATOM 0 HA CYS A 46 0.571 -1.909 3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.843 -3.364 4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.611 -2.912 2.524 1.00 0.00 H new ATOM 0 HG CYS A 46 0.297 -5.226 4.205 1.00 0.00 H new ATOM 643 N GLU A 47 -1.310 -0.642 5.396 1.00 0.00 N ATOM 644 CA GLU A 47 -2.071 0.537 5.791 1.00 0.00 C ATOM 645 C GLU A 47 -1.159 1.753 5.926 1.00 0.00 C ATOM 646 O GLU A 47 -1.284 2.724 5.179 1.00 0.00 O ATOM 647 CB GLU A 47 -2.799 0.283 7.113 1.00 0.00 C ATOM 648 CG GLU A 47 -3.274 1.552 7.800 1.00 0.00 C ATOM 649 CD GLU A 47 -3.720 1.310 9.229 1.00 0.00 C ATOM 650 OE1 GLU A 47 -2.883 0.869 10.044 1.00 0.00 O ATOM 651 OE2 GLU A 47 -4.905 1.560 9.531 1.00 0.00 O ATOM 0 H GLU A 47 -1.109 -1.289 6.158 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.807 0.740 5.013 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.657 -0.363 6.927 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.134 -0.257 7.786 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.469 2.287 7.794 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.101 1.980 7.233 1.00 0.00 H new ATOM 658 N LYS A 48 -0.241 1.693 6.884 1.00 0.00 N ATOM 659 CA LYS A 48 0.694 2.787 7.119 1.00 0.00 C ATOM 660 C LYS A 48 1.357 3.225 5.817 1.00 0.00 C ATOM 661 O LYS A 48 1.410 4.415 5.505 1.00 0.00 O ATOM 662 CB LYS A 48 1.762 2.365 8.130 1.00 0.00 C ATOM 663 CG LYS A 48 2.296 3.515 8.967 1.00 0.00 C ATOM 664 CD LYS A 48 3.288 3.031 10.011 1.00 0.00 C ATOM 665 CE LYS A 48 3.333 3.964 11.211 1.00 0.00 C ATOM 666 NZ LYS A 48 4.635 3.881 11.930 1.00 0.00 N ATOM 0 H LYS A 48 -0.124 0.897 7.511 1.00 0.00 H new ATOM 0 HA LYS A 48 0.133 3.630 7.523 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.344 1.608 8.793 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.591 1.899 7.597 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.778 4.246 8.317 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.467 4.023 9.459 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.013 2.028 10.338 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.281 2.960 9.566 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.165 4.989 10.880 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.523 3.714 11.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.626 4.532 12.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.784 2.909 12.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.406 4.145 11.284 1.00 0.00 H new ATOM 680 N HIS A 49 1.860 2.256 5.059 1.00 0.00 N ATOM 681 CA HIS A 49 2.517 2.542 3.789 1.00 0.00 C ATOM 682 C HIS A 49 1.588 3.316 2.858 1.00 0.00 C ATOM 683 O HIS A 49 2.016 4.239 2.165 1.00 0.00 O ATOM 684 CB HIS A 49 2.964 1.243 3.118 1.00 0.00 C ATOM 685 CG HIS A 49 3.725 1.457 1.845 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.048 1.843 1.816 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.342 1.334 0.553 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.445 1.951 0.561 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.429 1.646 -0.225 1.00 0.00 N ATOM 0 H HIS A 49 1.825 1.266 5.302 1.00 0.00 H new ATOM 0 HA HIS A 49 3.393 3.157 3.992 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.586 0.680 3.813 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.086 0.631 2.909 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.363 1.044 0.200 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.433 2.240 0.233 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.449 1.643 -1.245 1.00 0.00 H new ATOM 698 N TYR A 50 0.316 2.933 2.848 1.00 0.00 N ATOM 699 CA TYR A 50 -0.672 3.589 2.000 1.00 0.00 C ATOM 700 C TYR A 50 -0.907 5.027 2.450 1.00 0.00 C ATOM 701 O TYR A 50 -0.664 5.972 1.699 1.00 0.00 O ATOM 702 CB TYR A 50 -1.990 2.813 2.024 1.00 0.00 C ATOM 703 CG TYR A 50 -3.114 3.505 1.286 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.799 4.568 1.861 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.491 3.095 0.013 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.826 5.203 1.191 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.516 3.725 -0.666 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.181 4.778 -0.073 1.00 0.00 C ATOM 709 OH TYR A 50 -6.203 5.407 -0.745 1.00 0.00 O ATOM 0 H TYR A 50 -0.055 2.172 3.417 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.286 3.605 0.981 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.830 1.828 1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.290 2.655 3.060 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.523 4.904 2.850 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.974 2.270 -0.454 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.348 6.027 1.654 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.795 3.395 -1.656 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.325 4.987 -1.622 1.00 0.00 H new ATOM 719 N MET A 51 -1.382 5.185 3.682 1.00 0.00 N ATOM 720 CA MET A 51 -1.648 6.508 4.234 1.00 0.00 C ATOM 721 C MET A 51 -0.363 7.324 4.335 1.00 0.00 C ATOM 722 O MET A 51 -0.401 8.550 4.438 1.00 0.00 O ATOM 723 CB MET A 51 -2.300 6.387 5.613 1.00 0.00 C ATOM 724 CG MET A 51 -3.694 5.784 5.575 1.00 0.00 C ATOM 725 SD MET A 51 -4.688 6.241 7.009 1.00 0.00 S ATOM 726 CE MET A 51 -5.280 7.856 6.509 1.00 0.00 C ATOM 0 H MET A 51 -1.590 4.414 4.316 1.00 0.00 H new ATOM 0 HA MET A 51 -2.332 7.024 3.561 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.665 5.774 6.253 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.353 7.376 6.069 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.202 6.110 4.667 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.615 4.698 5.524 1.00 0.00 H new ATOM 0 HE1 MET A 51 -5.912 8.271 7.294 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.431 8.518 6.338 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.858 7.763 5.590 1.00 0.00 H new ATOM 736 N LYS A 52 0.773 6.636 4.305 1.00 0.00 N ATOM 737 CA LYS A 52 2.070 7.296 4.393 1.00 0.00 C ATOM 738 C LYS A 52 2.270 8.260 3.228 1.00 0.00 C ATOM 739 O LYS A 52 2.422 9.465 3.427 1.00 0.00 O ATOM 740 CB LYS A 52 3.194 6.257 4.408 1.00 0.00 C ATOM 741 CG LYS A 52 4.579 6.857 4.237 1.00 0.00 C ATOM 742 CD LYS A 52 5.214 7.183 5.578 1.00 0.00 C ATOM 743 CE LYS A 52 6.144 8.383 5.478 1.00 0.00 C ATOM 744 NZ LYS A 52 5.396 9.670 5.524 1.00 0.00 N ATOM 0 H LYS A 52 0.822 5.621 4.220 1.00 0.00 H new ATOM 0 HA LYS A 52 2.098 7.866 5.322 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.158 5.709 5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.020 5.534 3.611 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.215 6.159 3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.512 7.763 3.635 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.434 7.386 6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.772 6.318 5.937 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.865 8.353 6.295 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.712 8.326 4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.065 10.463 5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.726 9.710 4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.874 9.736 6.421 1.00 0.00 H new