USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=12 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 Single : A 12 THR OG1 : rot 180:sc= -0.533 USER MOD Single : A 14 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.31) USER MOD Single : A 17 MET CE :methyl -130:sc= 0 (180deg=-0.0456) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 145:sc= -3.69! USER MOD Single : A 30 ASN : amide:sc= -16.5! C(o=-16!,f=-12!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -1.99 K(o=-2,f=-0.5) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 MET CE :methyl -166:sc= -1.2 (180deg=-1.5) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -12:sc= 0.0816 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.587 USER MOD Single : A 43 LYS NZ :NH3+ 154:sc= -0.113 (180deg=-0.652) USER MOD Single : A 46 CYS SG : rot 57:sc= -0.0216 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -0.0672 X(o=-0.067,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -139:sc= 0 (180deg=-0.0766) USER MOD Single : A 52 LYS NZ :NH3+ 154:sc= -0.143 (180deg=-0.653) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.554 -2.392 -3.105 1.00 0.00 N ATOM 128 CA THR A 12 8.849 -2.495 -4.529 1.00 0.00 C ATOM 129 C THR A 12 7.743 -1.864 -5.367 1.00 0.00 C ATOM 130 O THR A 12 6.646 -1.605 -4.871 1.00 0.00 O ATOM 131 CB THR A 12 9.030 -3.962 -4.960 1.00 0.00 C ATOM 132 OG1 THR A 12 7.774 -4.648 -4.907 1.00 0.00 O ATOM 133 CG2 THR A 12 10.038 -4.669 -4.066 1.00 0.00 C ATOM 0 HA THR A 12 9.781 -1.956 -4.698 1.00 0.00 H new ATOM 0 HB THR A 12 9.406 -3.972 -5.983 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.898 -5.580 -5.184 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.149 -5.704 -4.390 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.001 -4.163 -4.132 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.687 -4.648 -3.034 1.00 0.00 H new ATOM 141 N ALA A 13 8.037 -1.619 -6.639 1.00 0.00 N ATOM 142 CA ALA A 13 7.066 -1.021 -7.547 1.00 0.00 C ATOM 143 C ALA A 13 5.783 -1.845 -7.599 1.00 0.00 C ATOM 144 O ALA A 13 4.684 -1.294 -7.649 1.00 0.00 O ATOM 145 CB ALA A 13 7.662 -0.881 -8.940 1.00 0.00 C ATOM 0 H ALA A 13 8.941 -1.826 -7.065 1.00 0.00 H new ATOM 0 HA ALA A 13 6.815 -0.030 -7.170 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.926 -0.433 -9.607 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.546 -0.245 -8.895 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.942 -1.865 -9.317 1.00 0.00 H new ATOM 151 N GLN A 14 5.933 -3.165 -7.587 1.00 0.00 N ATOM 152 CA GLN A 14 4.785 -4.064 -7.634 1.00 0.00 C ATOM 153 C GLN A 14 3.880 -3.855 -6.425 1.00 0.00 C ATOM 154 O GLN A 14 2.663 -3.734 -6.562 1.00 0.00 O ATOM 155 CB GLN A 14 5.252 -5.519 -7.691 1.00 0.00 C ATOM 156 CG GLN A 14 5.580 -5.998 -9.096 1.00 0.00 C ATOM 157 CD GLN A 14 4.396 -5.900 -10.038 1.00 0.00 C ATOM 158 OE1 GLN A 14 3.376 -6.561 -9.842 1.00 0.00 O ATOM 159 NE2 GLN A 14 4.525 -5.071 -11.067 1.00 0.00 N ATOM 0 H GLN A 14 6.837 -3.636 -7.545 1.00 0.00 H new ATOM 0 HA GLN A 14 4.215 -3.837 -8.535 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.135 -5.634 -7.062 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.476 -6.158 -7.270 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.405 -5.407 -9.494 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.920 -7.033 -9.053 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.389 -4.542 -11.191 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.761 -4.963 -11.734 1.00 0.00 H new ATOM 168 N GLU A 15 4.483 -3.813 -5.241 1.00 0.00 N ATOM 169 CA GLU A 15 3.730 -3.620 -4.007 1.00 0.00 C ATOM 170 C GLU A 15 2.875 -2.358 -4.083 1.00 0.00 C ATOM 171 O GLU A 15 1.719 -2.353 -3.662 1.00 0.00 O ATOM 172 CB GLU A 15 4.680 -3.534 -2.811 1.00 0.00 C ATOM 173 CG GLU A 15 4.976 -4.879 -2.171 1.00 0.00 C ATOM 174 CD GLU A 15 5.890 -5.742 -3.020 1.00 0.00 C ATOM 175 OE1 GLU A 15 5.506 -6.062 -4.165 1.00 0.00 O ATOM 176 OE2 GLU A 15 6.987 -6.096 -2.541 1.00 0.00 O ATOM 0 H GLU A 15 5.490 -3.910 -5.110 1.00 0.00 H new ATOM 0 HA GLU A 15 3.070 -4.478 -3.877 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.617 -3.081 -3.134 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.247 -2.872 -2.061 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.436 -4.719 -1.196 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.039 -5.409 -1.999 1.00 0.00 H new ATOM 183 N GLU A 16 3.454 -1.290 -4.624 1.00 0.00 N ATOM 184 CA GLU A 16 2.746 -0.022 -4.754 1.00 0.00 C ATOM 185 C GLU A 16 1.477 -0.190 -5.584 1.00 0.00 C ATOM 186 O GLU A 16 0.377 0.118 -5.126 1.00 0.00 O ATOM 187 CB GLU A 16 3.653 1.031 -5.395 1.00 0.00 C ATOM 188 CG GLU A 16 4.818 1.448 -4.514 1.00 0.00 C ATOM 189 CD GLU A 16 5.499 2.710 -5.007 1.00 0.00 C ATOM 190 OE1 GLU A 16 5.619 2.878 -6.239 1.00 0.00 O ATOM 191 OE2 GLU A 16 5.912 3.530 -4.161 1.00 0.00 O ATOM 0 H GLU A 16 4.410 -1.278 -4.979 1.00 0.00 H new ATOM 0 HA GLU A 16 2.464 0.311 -3.755 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.041 0.640 -6.335 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.058 1.912 -5.637 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.461 1.606 -3.496 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.547 0.638 -4.474 1.00 0.00 H new ATOM 198 N MET A 17 1.639 -0.680 -6.809 1.00 0.00 N ATOM 199 CA MET A 17 0.507 -0.890 -7.704 1.00 0.00 C ATOM 200 C MET A 17 -0.499 -1.858 -7.090 1.00 0.00 C ATOM 201 O MET A 17 -1.699 -1.588 -7.065 1.00 0.00 O ATOM 202 CB MET A 17 0.988 -1.424 -9.054 1.00 0.00 C ATOM 203 CG MET A 17 1.888 -0.456 -9.805 1.00 0.00 C ATOM 204 SD MET A 17 2.349 -1.062 -11.439 1.00 0.00 S ATOM 205 CE MET A 17 0.849 -0.727 -12.359 1.00 0.00 C ATOM 0 H MET A 17 2.543 -0.939 -7.204 1.00 0.00 H new ATOM 0 HA MET A 17 0.014 0.070 -7.857 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.526 -2.359 -8.895 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.122 -1.656 -9.673 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.379 0.502 -9.907 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.790 -0.277 -9.220 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.548 -1.622 -12.903 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.056 -0.438 -11.669 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.029 0.083 -13.065 1.00 0.00 H new ATOM 215 N ALA A 18 -0.001 -2.988 -6.596 1.00 0.00 N ATOM 216 CA ALA A 18 -0.857 -3.995 -5.981 1.00 0.00 C ATOM 217 C ALA A 18 -1.648 -3.407 -4.818 1.00 0.00 C ATOM 218 O ALA A 18 -2.838 -3.686 -4.659 1.00 0.00 O ATOM 219 CB ALA A 18 -0.024 -5.178 -5.511 1.00 0.00 C ATOM 0 H ALA A 18 0.990 -3.228 -6.610 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.568 -4.340 -6.731 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.675 -5.923 -5.054 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.492 -5.621 -6.363 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.709 -4.839 -4.779 1.00 0.00 H new ATOM 225 N LEU A 19 -0.982 -2.593 -4.007 1.00 0.00 N ATOM 226 CA LEU A 19 -1.624 -1.966 -2.857 1.00 0.00 C ATOM 227 C LEU A 19 -2.814 -1.116 -3.293 1.00 0.00 C ATOM 228 O LEU A 19 -3.909 -1.232 -2.741 1.00 0.00 O ATOM 229 CB LEU A 19 -0.618 -1.101 -2.095 1.00 0.00 C ATOM 230 CG LEU A 19 -1.159 -0.362 -0.871 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.681 -1.349 0.161 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.082 0.527 -0.265 1.00 0.00 C ATOM 0 H LEU A 19 0.002 -2.352 -4.124 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.987 -2.756 -2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.208 -1.736 -1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.205 -0.365 -2.785 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.987 0.271 -1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.062 -0.805 1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.484 -1.943 -0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.872 -2.008 0.475 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.485 1.045 0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.767 -0.085 0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.244 1.259 -1.004 1.00 0.00 H new ATOM 244 N LEU A 20 -2.592 -0.264 -4.288 1.00 0.00 N ATOM 245 CA LEU A 20 -3.647 0.603 -4.801 1.00 0.00 C ATOM 246 C LEU A 20 -4.784 -0.217 -5.401 1.00 0.00 C ATOM 247 O LEU A 20 -5.937 -0.089 -4.992 1.00 0.00 O ATOM 248 CB LEU A 20 -3.082 1.559 -5.853 1.00 0.00 C ATOM 249 CG LEU A 20 -2.207 2.697 -5.326 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.322 3.247 -6.433 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.070 3.801 -4.733 1.00 0.00 C ATOM 0 H LEU A 20 -1.692 -0.155 -4.755 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.043 1.183 -3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.497 0.978 -6.566 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.916 1.994 -6.404 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.565 2.302 -4.539 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.707 4.056 -6.039 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.678 2.453 -6.812 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.945 3.627 -7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.431 4.603 -4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.737 4.193 -5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.661 3.399 -3.910 1.00 0.00 H new ATOM 263 N GLU A 21 -4.449 -1.062 -6.372 1.00 0.00 N ATOM 264 CA GLU A 21 -5.442 -1.905 -7.027 1.00 0.00 C ATOM 265 C GLU A 21 -6.327 -2.602 -5.998 1.00 0.00 C ATOM 266 O GLU A 21 -7.544 -2.418 -5.983 1.00 0.00 O ATOM 267 CB GLU A 21 -4.756 -2.945 -7.914 1.00 0.00 C ATOM 268 CG GLU A 21 -4.316 -2.400 -9.263 1.00 0.00 C ATOM 269 CD GLU A 21 -5.419 -2.457 -10.302 1.00 0.00 C ATOM 270 OE1 GLU A 21 -6.277 -3.359 -10.209 1.00 0.00 O ATOM 271 OE2 GLU A 21 -5.423 -1.598 -11.209 1.00 0.00 O ATOM 0 H GLU A 21 -3.498 -1.180 -6.722 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.070 -1.267 -7.648 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.886 -3.340 -7.390 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.438 -3.780 -8.074 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.987 -1.368 -9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.457 -2.969 -9.618 1.00 0.00 H new ATOM 278 N ALA A 22 -5.707 -3.405 -5.139 1.00 0.00 N ATOM 279 CA ALA A 22 -6.437 -4.129 -4.106 1.00 0.00 C ATOM 280 C ALA A 22 -7.387 -3.204 -3.354 1.00 0.00 C ATOM 281 O ALA A 22 -8.529 -3.567 -3.070 1.00 0.00 O ATOM 282 CB ALA A 22 -5.466 -4.791 -3.139 1.00 0.00 C ATOM 0 H ALA A 22 -4.700 -3.570 -5.138 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.033 -4.902 -4.591 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.025 -5.328 -2.373 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.831 -5.491 -3.683 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.845 -4.029 -2.668 1.00 0.00 H new ATOM 288 N VAL A 23 -6.909 -2.006 -3.033 1.00 0.00 N ATOM 289 CA VAL A 23 -7.716 -1.028 -2.314 1.00 0.00 C ATOM 290 C VAL A 23 -8.930 -0.607 -3.136 1.00 0.00 C ATOM 291 O VAL A 23 -10.047 -0.543 -2.623 1.00 0.00 O ATOM 292 CB VAL A 23 -6.894 0.224 -1.955 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.786 1.290 -1.336 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.753 -0.140 -1.017 1.00 0.00 C ATOM 0 H VAL A 23 -5.966 -1.689 -3.260 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.051 -1.509 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.465 0.631 -2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.187 2.167 -1.089 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.564 1.570 -2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.246 0.898 -0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.182 0.756 -0.773 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.158 -0.572 -0.102 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.100 -0.865 -1.503 1.00 0.00 H new ATOM 304 N MET A 24 -8.702 -0.321 -4.413 1.00 0.00 N ATOM 305 CA MET A 24 -9.778 0.093 -5.307 1.00 0.00 C ATOM 306 C MET A 24 -10.686 -1.085 -5.647 1.00 0.00 C ATOM 307 O MET A 24 -11.856 -0.902 -5.982 1.00 0.00 O ATOM 308 CB MET A 24 -9.202 0.695 -6.590 1.00 0.00 C ATOM 309 CG MET A 24 -8.140 1.753 -6.341 1.00 0.00 C ATOM 310 SD MET A 24 -8.054 2.976 -7.663 1.00 0.00 S ATOM 311 CE MET A 24 -6.295 2.987 -8.001 1.00 0.00 C ATOM 0 H MET A 24 -7.783 -0.368 -4.852 1.00 0.00 H new ATOM 0 HA MET A 24 -10.371 0.850 -4.794 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.773 -0.103 -7.195 1.00 0.00 H new ATOM 0 HB3 MET A 24 -10.013 1.135 -7.171 1.00 0.00 H new ATOM 0 HG2 MET A 24 -8.350 2.258 -5.398 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.169 1.269 -6.235 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.082 3.698 -8.800 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.753 3.279 -7.101 1.00 0.00 H new ATOM 0 HE3 MET A 24 -5.977 1.991 -8.308 1.00 0.00 H new ATOM 321 N ASP A 25 -10.139 -2.292 -5.558 1.00 0.00 N ATOM 322 CA ASP A 25 -10.899 -3.500 -5.856 1.00 0.00 C ATOM 323 C ASP A 25 -11.817 -3.865 -4.693 1.00 0.00 C ATOM 324 O ASP A 25 -13.027 -4.015 -4.867 1.00 0.00 O ATOM 325 CB ASP A 25 -9.953 -4.663 -6.159 1.00 0.00 C ATOM 326 CG ASP A 25 -10.552 -5.658 -7.134 1.00 0.00 C ATOM 327 OD1 ASP A 25 -11.788 -5.831 -7.119 1.00 0.00 O ATOM 328 OD2 ASP A 25 -9.784 -6.263 -7.911 1.00 0.00 O ATOM 0 H ASP A 25 -9.172 -2.460 -5.282 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.514 -3.305 -6.734 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.022 -4.273 -6.569 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.702 -5.175 -5.230 1.00 0.00 H new ATOM 333 N CYS A 26 -11.233 -4.007 -3.508 1.00 0.00 N ATOM 334 CA CYS A 26 -11.998 -4.356 -2.316 1.00 0.00 C ATOM 335 C CYS A 26 -12.506 -3.103 -1.610 1.00 0.00 C ATOM 336 O CYS A 26 -13.636 -3.067 -1.124 1.00 0.00 O ATOM 337 CB CYS A 26 -11.139 -5.183 -1.358 1.00 0.00 C ATOM 338 SG CYS A 26 -10.668 -6.805 -2.002 1.00 0.00 S ATOM 0 H CYS A 26 -10.233 -3.886 -3.347 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.858 -4.950 -2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.235 -4.622 -1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.684 -5.319 -0.424 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.473 -7.106 -1.589 1.00 0.00 H new ATOM 344 N GLY A 27 -11.663 -2.077 -1.555 1.00 0.00 N ATOM 345 CA GLY A 27 -12.044 -0.837 -0.905 1.00 0.00 C ATOM 346 C GLY A 27 -11.050 -0.409 0.156 1.00 0.00 C ATOM 347 O GLY A 27 -9.884 -0.803 0.120 1.00 0.00 O ATOM 0 H GLY A 27 -10.722 -2.082 -1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.132 -0.050 -1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -13.027 -0.956 -0.450 1.00 0.00 H new ATOM 351 N PHE A 28 -11.510 0.401 1.104 1.00 0.00 N ATOM 352 CA PHE A 28 -10.652 0.885 2.179 1.00 0.00 C ATOM 353 C PHE A 28 -10.957 0.160 3.487 1.00 0.00 C ATOM 354 O PHE A 28 -12.027 -0.425 3.650 1.00 0.00 O ATOM 355 CB PHE A 28 -10.832 2.393 2.364 1.00 0.00 C ATOM 356 CG PHE A 28 -9.940 2.978 3.421 1.00 0.00 C ATOM 357 CD1 PHE A 28 -8.617 3.279 3.141 1.00 0.00 C ATOM 358 CD2 PHE A 28 -10.424 3.226 4.696 1.00 0.00 C ATOM 359 CE1 PHE A 28 -7.793 3.818 4.112 1.00 0.00 C ATOM 360 CE2 PHE A 28 -9.606 3.765 5.670 1.00 0.00 C ATOM 361 CZ PHE A 28 -8.288 4.060 5.378 1.00 0.00 C ATOM 0 H PHE A 28 -12.472 0.736 1.149 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.617 0.681 1.904 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.635 2.893 1.416 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.871 2.598 2.623 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -8.225 3.090 2.153 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -11.453 2.995 4.931 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -6.764 4.049 3.880 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.996 3.956 6.659 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.646 4.479 6.139 1.00 0.00 H new ATOM 371 N GLY A 29 -10.008 0.204 4.416 1.00 0.00 N ATOM 372 CA GLY A 29 -10.193 -0.452 5.697 1.00 0.00 C ATOM 373 C GLY A 29 -10.203 -1.963 5.579 1.00 0.00 C ATOM 374 O GLY A 29 -10.355 -2.670 6.574 1.00 0.00 O ATOM 0 H GLY A 29 -9.114 0.682 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.395 -0.149 6.375 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.132 -0.119 6.140 1.00 0.00 H new ATOM 378 N ASN A 30 -10.044 -2.460 4.356 1.00 0.00 N ATOM 379 CA ASN A 30 -10.038 -3.898 4.111 1.00 0.00 C ATOM 380 C ASN A 30 -8.613 -4.444 4.112 1.00 0.00 C ATOM 381 O ASN A 30 -8.310 -5.416 3.419 1.00 0.00 O ATOM 382 CB ASN A 30 -10.715 -4.211 2.775 1.00 0.00 C ATOM 383 CG ASN A 30 -10.205 -3.333 1.649 1.00 0.00 C ATOM 384 OD1 ASN A 30 -9.093 -2.808 1.710 1.00 0.00 O ATOM 385 ND2 ASN A 30 -11.019 -3.170 0.612 1.00 0.00 N ATOM 0 H ASN A 30 -9.918 -1.889 3.520 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.594 -4.381 4.915 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.546 -5.257 2.521 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.792 -4.078 2.877 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.731 -2.590 -0.176 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.932 -3.624 0.604 1.00 0.00 H new ATOM 392 N TRP A 31 -7.744 -3.813 4.893 1.00 0.00 N ATOM 393 CA TRP A 31 -6.352 -4.237 4.985 1.00 0.00 C ATOM 394 C TRP A 31 -6.232 -5.750 4.846 1.00 0.00 C ATOM 395 O TRP A 31 -5.273 -6.254 4.262 1.00 0.00 O ATOM 396 CB TRP A 31 -5.746 -3.785 6.315 1.00 0.00 C ATOM 397 CG TRP A 31 -5.982 -2.335 6.613 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.461 -1.804 7.776 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.751 -1.230 5.731 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.542 -0.437 7.671 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.111 -0.060 6.427 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.272 -1.116 4.423 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -6.008 1.206 5.856 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.172 0.141 3.858 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.537 1.289 4.574 1.00 0.00 C ATOM 0 H TRP A 31 -7.979 -3.006 5.471 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.803 -3.772 4.166 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.166 -4.387 7.121 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.673 -3.976 6.301 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.736 -2.375 8.650 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.870 0.195 8.401 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.985 -1.994 3.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.290 2.092 6.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.806 0.240 2.847 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.445 2.258 4.105 1.00 0.00 H new ATOM 416 N GLN A 32 -7.211 -6.469 5.386 1.00 0.00 N ATOM 417 CA GLN A 32 -7.214 -7.925 5.322 1.00 0.00 C ATOM 418 C GLN A 32 -7.283 -8.406 3.876 1.00 0.00 C ATOM 419 O GLN A 32 -6.361 -9.057 3.383 1.00 0.00 O ATOM 420 CB GLN A 32 -8.393 -8.490 6.116 1.00 0.00 C ATOM 421 CG GLN A 32 -8.592 -9.985 5.930 1.00 0.00 C ATOM 422 CD GLN A 32 -7.816 -10.808 6.939 1.00 0.00 C ATOM 423 OE1 GLN A 32 -8.300 -11.081 8.038 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.605 -11.209 6.571 1.00 0.00 N ATOM 0 H GLN A 32 -8.012 -6.067 5.873 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.284 -8.284 5.762 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.240 -8.281 7.175 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.304 -7.971 5.817 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.653 -10.220 6.015 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.283 -10.266 4.923 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.243 -10.960 5.650 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.037 -11.766 7.209 1.00 0.00 H new ATOM 433 N ASP A 33 -8.381 -8.083 3.202 1.00 0.00 N ATOM 434 CA ASP A 33 -8.570 -8.481 1.812 1.00 0.00 C ATOM 435 C ASP A 33 -7.397 -8.025 0.951 1.00 0.00 C ATOM 436 O ASP A 33 -6.917 -8.767 0.094 1.00 0.00 O ATOM 437 CB ASP A 33 -9.876 -7.901 1.266 1.00 0.00 C ATOM 438 CG ASP A 33 -10.498 -8.779 0.199 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.747 -9.310 -0.645 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.738 -8.934 0.207 1.00 0.00 O ATOM 0 H ASP A 33 -9.154 -7.546 3.596 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.622 -9.569 1.776 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.584 -7.773 2.085 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.685 -6.911 0.852 1.00 0.00 H new ATOM 445 N VAL A 34 -6.939 -6.799 1.185 1.00 0.00 N ATOM 446 CA VAL A 34 -5.822 -6.243 0.432 1.00 0.00 C ATOM 447 C VAL A 34 -4.563 -7.084 0.615 1.00 0.00 C ATOM 448 O VAL A 34 -3.773 -7.247 -0.315 1.00 0.00 O ATOM 449 CB VAL A 34 -5.524 -4.793 0.857 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.302 -4.262 0.124 1.00 0.00 C ATOM 451 CG2 VAL A 34 -6.734 -3.905 0.606 1.00 0.00 C ATOM 0 H VAL A 34 -7.325 -6.172 1.891 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.113 -6.253 -0.618 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.310 -4.783 1.926 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.107 -3.236 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.438 -4.884 0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.484 -4.285 -0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.506 -2.884 0.912 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.982 -3.919 -0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.583 -4.275 1.181 1.00 0.00 H new ATOM 461 N ALA A 35 -4.384 -7.616 1.819 1.00 0.00 N ATOM 462 CA ALA A 35 -3.222 -8.442 2.124 1.00 0.00 C ATOM 463 C ALA A 35 -3.083 -9.583 1.123 1.00 0.00 C ATOM 464 O ALA A 35 -2.015 -10.180 0.993 1.00 0.00 O ATOM 465 CB ALA A 35 -3.321 -8.989 3.541 1.00 0.00 C ATOM 0 H ALA A 35 -5.029 -7.490 2.599 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.332 -7.817 2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.447 -9.604 3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.365 -8.161 4.248 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.223 -9.594 3.635 1.00 0.00 H new ATOM 471 N ASN A 36 -4.169 -9.882 0.418 1.00 0.00 N ATOM 472 CA ASN A 36 -4.168 -10.954 -0.571 1.00 0.00 C ATOM 473 C ASN A 36 -3.003 -10.795 -1.543 1.00 0.00 C ATOM 474 O ASN A 36 -2.118 -11.648 -1.612 1.00 0.00 O ATOM 475 CB ASN A 36 -5.490 -10.968 -1.340 1.00 0.00 C ATOM 476 CG ASN A 36 -6.591 -11.686 -0.583 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.246 -12.580 -1.118 1.00 0.00 O ATOM 478 ND2 ASN A 36 -6.801 -11.294 0.668 1.00 0.00 N ATOM 0 H ASN A 36 -5.061 -9.397 0.513 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.052 -11.901 -0.044 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.801 -9.943 -1.542 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.341 -11.452 -2.305 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.530 -11.739 1.226 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.233 -10.548 1.071 1.00 0.00 H new ATOM 485 N GLN A 37 -3.010 -9.698 -2.293 1.00 0.00 N ATOM 486 CA GLN A 37 -1.954 -9.427 -3.261 1.00 0.00 C ATOM 487 C GLN A 37 -0.771 -8.731 -2.597 1.00 0.00 C ATOM 488 O GLN A 37 0.327 -8.689 -3.149 1.00 0.00 O ATOM 489 CB GLN A 37 -2.491 -8.566 -4.406 1.00 0.00 C ATOM 490 CG GLN A 37 -3.590 -9.241 -5.211 1.00 0.00 C ATOM 491 CD GLN A 37 -3.884 -8.522 -6.513 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.166 -8.683 -7.500 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.945 -7.724 -6.522 1.00 0.00 N ATOM 0 H GLN A 37 -3.735 -8.982 -2.249 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.611 -10.381 -3.663 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.873 -7.631 -3.998 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.668 -8.310 -5.074 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.299 -10.269 -5.426 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.499 -9.286 -4.612 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.512 -7.620 -5.681 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.193 -7.215 -7.370 1.00 0.00 H new ATOM 502 N MET A 38 -1.004 -8.184 -1.408 1.00 0.00 N ATOM 503 CA MET A 38 0.043 -7.490 -0.668 1.00 0.00 C ATOM 504 C MET A 38 0.740 -8.436 0.305 1.00 0.00 C ATOM 505 O MET A 38 1.681 -8.047 0.997 1.00 0.00 O ATOM 506 CB MET A 38 -0.544 -6.300 0.093 1.00 0.00 C ATOM 507 CG MET A 38 -1.260 -5.300 -0.801 1.00 0.00 C ATOM 508 SD MET A 38 -0.191 -4.632 -2.091 1.00 0.00 S ATOM 509 CE MET A 38 1.255 -4.184 -1.134 1.00 0.00 C ATOM 0 H MET A 38 -1.908 -8.208 -0.937 1.00 0.00 H new ATOM 0 HA MET A 38 0.780 -7.127 -1.385 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.243 -6.668 0.844 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.258 -5.789 0.626 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.122 -5.783 -1.262 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.642 -4.481 -0.191 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.900 -3.539 -1.730 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.945 -3.655 -0.233 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.801 -5.086 -0.856 1.00 0.00 H new ATOM 519 N CYS A 39 0.273 -9.679 0.352 1.00 0.00 N ATOM 520 CA CYS A 39 0.851 -10.680 1.241 1.00 0.00 C ATOM 521 C CYS A 39 2.347 -10.444 1.426 1.00 0.00 C ATOM 522 O CYS A 39 2.912 -10.763 2.472 1.00 0.00 O ATOM 523 CB CYS A 39 0.608 -12.085 0.687 1.00 0.00 C ATOM 524 SG CYS A 39 0.624 -13.386 1.942 1.00 0.00 S ATOM 0 H CYS A 39 -0.504 -10.017 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 39 0.365 -10.592 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.354 -12.101 0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.370 -12.306 -0.060 1.00 0.00 H new ATOM 0 HG CYS A 39 0.408 -14.537 1.377 1.00 0.00 H new ATOM 530 N THR A 40 2.983 -9.884 0.401 1.00 0.00 N ATOM 531 CA THR A 40 4.413 -9.608 0.449 1.00 0.00 C ATOM 532 C THR A 40 4.795 -8.908 1.748 1.00 0.00 C ATOM 533 O THR A 40 5.970 -8.847 2.111 1.00 0.00 O ATOM 534 CB THR A 40 4.857 -8.736 -0.741 1.00 0.00 C ATOM 535 OG1 THR A 40 4.157 -7.488 -0.721 1.00 0.00 O ATOM 536 CG2 THR A 40 4.598 -9.448 -2.060 1.00 0.00 C ATOM 0 H THR A 40 2.530 -9.613 -0.472 1.00 0.00 H new ATOM 0 HA THR A 40 4.922 -10.570 0.395 1.00 0.00 H new ATOM 0 HB THR A 40 5.928 -8.553 -0.650 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.421 -7.536 -0.075 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.919 -8.813 -2.886 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.156 -10.384 -2.084 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.533 -9.658 -2.157 1.00 0.00 H new ATOM 544 N LYS A 41 3.795 -8.381 2.446 1.00 0.00 N ATOM 545 CA LYS A 41 4.025 -7.686 3.708 1.00 0.00 C ATOM 546 C LYS A 41 2.876 -7.929 4.680 1.00 0.00 C ATOM 547 O LYS A 41 1.962 -8.705 4.397 1.00 0.00 O ATOM 548 CB LYS A 41 4.191 -6.184 3.463 1.00 0.00 C ATOM 549 CG LYS A 41 5.288 -5.847 2.468 1.00 0.00 C ATOM 550 CD LYS A 41 6.642 -5.736 3.148 1.00 0.00 C ATOM 551 CE LYS A 41 7.594 -4.855 2.354 1.00 0.00 C ATOM 552 NZ LYS A 41 8.293 -5.617 1.282 1.00 0.00 N ATOM 0 H LYS A 41 2.817 -8.422 2.159 1.00 0.00 H new ATOM 0 HA LYS A 41 4.940 -8.080 4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.247 -5.777 3.101 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.408 -5.692 4.411 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.329 -6.616 1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.052 -4.907 1.969 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.515 -5.325 4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.075 -6.730 3.263 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.039 -4.029 1.909 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.331 -4.417 3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.932 -4.981 0.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.844 -6.390 1.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.592 -6.013 0.624 1.00 0.00 H new ATOM 566 N THR A 42 2.926 -7.260 5.828 1.00 0.00 N ATOM 567 CA THR A 42 1.890 -7.404 6.843 1.00 0.00 C ATOM 568 C THR A 42 0.766 -6.396 6.627 1.00 0.00 C ATOM 569 O THR A 42 1.016 -5.213 6.396 1.00 0.00 O ATOM 570 CB THR A 42 2.462 -7.222 8.261 1.00 0.00 C ATOM 571 OG1 THR A 42 3.234 -6.018 8.327 1.00 0.00 O ATOM 572 CG2 THR A 42 3.331 -8.409 8.650 1.00 0.00 C ATOM 0 H THR A 42 3.674 -6.613 6.078 1.00 0.00 H new ATOM 0 HA THR A 42 1.493 -8.414 6.748 1.00 0.00 H new ATOM 0 HB THR A 42 1.628 -7.157 8.960 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.593 -5.909 9.232 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.724 -8.258 9.655 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.734 -9.320 8.627 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.159 -8.500 7.947 1.00 0.00 H new ATOM 580 N LYS A 43 -0.472 -6.872 6.706 1.00 0.00 N ATOM 581 CA LYS A 43 -1.635 -6.012 6.522 1.00 0.00 C ATOM 582 C LYS A 43 -1.427 -4.662 7.201 1.00 0.00 C ATOM 583 O LYS A 43 -1.907 -3.636 6.722 1.00 0.00 O ATOM 584 CB LYS A 43 -2.889 -6.689 7.081 1.00 0.00 C ATOM 585 CG LYS A 43 -3.068 -6.496 8.577 1.00 0.00 C ATOM 586 CD LYS A 43 -4.097 -7.459 9.144 1.00 0.00 C ATOM 587 CE LYS A 43 -3.485 -8.820 9.438 1.00 0.00 C ATOM 588 NZ LYS A 43 -2.430 -8.739 10.486 1.00 0.00 N ATOM 0 H LYS A 43 -0.696 -7.849 6.896 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.766 -5.844 5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.765 -6.296 6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.843 -7.756 6.864 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.113 -6.645 9.081 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.378 -5.471 8.778 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.520 -7.044 10.059 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.918 -7.573 8.437 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.267 -9.507 9.762 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.058 -9.231 8.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.349 -9.657 10.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.520 -8.499 10.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.684 -8.005 11.178 1.00 0.00 H new ATOM 602 N GLU A 44 -0.708 -4.672 8.319 1.00 0.00 N ATOM 603 CA GLU A 44 -0.437 -3.448 9.063 1.00 0.00 C ATOM 604 C GLU A 44 0.415 -2.487 8.238 1.00 0.00 C ATOM 605 O GLU A 44 0.172 -1.281 8.225 1.00 0.00 O ATOM 606 CB GLU A 44 0.270 -3.771 10.381 1.00 0.00 C ATOM 607 CG GLU A 44 -0.551 -4.646 11.314 1.00 0.00 C ATOM 608 CD GLU A 44 -1.593 -3.859 12.085 1.00 0.00 C ATOM 609 OE1 GLU A 44 -1.212 -3.129 13.023 1.00 0.00 O ATOM 610 OE2 GLU A 44 -2.790 -3.974 11.749 1.00 0.00 O ATOM 0 H GLU A 44 -0.303 -5.514 8.729 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.391 -2.967 9.280 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.214 -4.271 10.164 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.513 -2.839 10.891 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.045 -5.425 10.734 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.115 -5.146 12.017 1.00 0.00 H new ATOM 617 N GLU A 45 1.415 -3.032 7.552 1.00 0.00 N ATOM 618 CA GLU A 45 2.304 -2.224 6.726 1.00 0.00 C ATOM 619 C GLU A 45 1.570 -1.689 5.500 1.00 0.00 C ATOM 620 O GLU A 45 1.825 -0.571 5.049 1.00 0.00 O ATOM 621 CB GLU A 45 3.518 -3.046 6.289 1.00 0.00 C ATOM 622 CG GLU A 45 4.564 -3.212 7.378 1.00 0.00 C ATOM 623 CD GLU A 45 4.891 -1.907 8.078 1.00 0.00 C ATOM 624 OE1 GLU A 45 4.804 -0.846 7.424 1.00 0.00 O ATOM 625 OE2 GLU A 45 5.234 -1.945 9.278 1.00 0.00 O ATOM 0 H GLU A 45 1.629 -4.029 7.552 1.00 0.00 H new ATOM 0 HA GLU A 45 2.644 -1.378 7.323 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.182 -4.031 5.966 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.978 -2.567 5.425 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.207 -3.934 8.112 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.474 -3.624 6.942 1.00 0.00 H new ATOM 632 N CYS A 46 0.659 -2.494 4.965 1.00 0.00 N ATOM 633 CA CYS A 46 -0.112 -2.103 3.790 1.00 0.00 C ATOM 634 C CYS A 46 -0.941 -0.855 4.074 1.00 0.00 C ATOM 635 O CYS A 46 -1.221 -0.067 3.171 1.00 0.00 O ATOM 636 CB CYS A 46 -1.026 -3.248 3.350 1.00 0.00 C ATOM 637 SG CYS A 46 -0.226 -4.870 3.342 1.00 0.00 S ATOM 0 H CYS A 46 0.436 -3.422 5.326 1.00 0.00 H new ATOM 0 HA CYS A 46 0.588 -1.877 2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.890 -3.284 4.013 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.401 -3.035 2.349 1.00 0.00 H new ATOM 0 HG CYS A 46 0.245 -5.127 4.526 1.00 0.00 H new ATOM 643 N GLU A 47 -1.331 -0.683 5.333 1.00 0.00 N ATOM 644 CA GLU A 47 -2.130 0.468 5.734 1.00 0.00 C ATOM 645 C GLU A 47 -1.252 1.703 5.918 1.00 0.00 C ATOM 646 O GLU A 47 -1.391 2.691 5.197 1.00 0.00 O ATOM 647 CB GLU A 47 -2.883 0.167 7.032 1.00 0.00 C ATOM 648 CG GLU A 47 -3.373 1.411 7.754 1.00 0.00 C ATOM 649 CD GLU A 47 -3.872 1.114 9.155 1.00 0.00 C ATOM 650 OE1 GLU A 47 -4.450 0.027 9.361 1.00 0.00 O ATOM 651 OE2 GLU A 47 -3.683 1.970 10.045 1.00 0.00 O ATOM 0 H GLU A 47 -1.107 -1.326 6.092 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.851 0.671 4.942 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.737 -0.472 6.807 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.230 -0.396 7.699 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.563 2.138 7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.175 1.870 7.176 1.00 0.00 H new ATOM 658 N LYS A 48 -0.347 1.639 6.889 1.00 0.00 N ATOM 659 CA LYS A 48 0.556 2.749 7.169 1.00 0.00 C ATOM 660 C LYS A 48 1.237 3.231 5.892 1.00 0.00 C ATOM 661 O LYS A 48 1.242 4.426 5.592 1.00 0.00 O ATOM 662 CB LYS A 48 1.610 2.330 8.195 1.00 0.00 C ATOM 663 CG LYS A 48 1.031 1.989 9.557 1.00 0.00 C ATOM 664 CD LYS A 48 2.123 1.809 10.599 1.00 0.00 C ATOM 665 CE LYS A 48 1.544 1.711 12.002 1.00 0.00 C ATOM 666 NZ LYS A 48 2.567 1.278 12.994 1.00 0.00 N ATOM 0 H LYS A 48 -0.220 0.829 7.496 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.033 3.570 7.578 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.153 1.465 7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.335 3.136 8.309 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.352 2.781 9.873 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.442 1.075 9.484 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.695 0.908 10.376 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.817 2.648 10.549 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.139 2.679 12.297 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.714 1.005 12.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.134 1.223 13.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.935 0.343 12.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.347 1.965 13.011 1.00 0.00 H new ATOM 680 N HIS A 49 1.811 2.295 5.143 1.00 0.00 N ATOM 681 CA HIS A 49 2.494 2.625 3.897 1.00 0.00 C ATOM 682 C HIS A 49 1.567 3.388 2.955 1.00 0.00 C ATOM 683 O HIS A 49 1.990 4.323 2.275 1.00 0.00 O ATOM 684 CB HIS A 49 2.999 1.353 3.215 1.00 0.00 C ATOM 685 CG HIS A 49 3.728 1.610 1.932 1.00 0.00 C ATOM 686 ND1 HIS A 49 5.092 1.804 1.868 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.275 1.704 0.660 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.446 2.007 0.611 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.363 1.950 -0.142 1.00 0.00 N ATOM 0 H HIS A 49 1.817 1.302 5.377 1.00 0.00 H new ATOM 0 HA HIS A 49 3.345 3.262 4.136 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.661 0.822 3.899 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.152 0.696 3.017 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.250 1.604 0.336 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.451 2.189 0.259 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.338 2.069 -1.155 1.00 0.00 H new ATOM 698 N TYR A 50 0.303 2.982 2.920 1.00 0.00 N ATOM 699 CA TYR A 50 -0.683 3.625 2.059 1.00 0.00 C ATOM 700 C TYR A 50 -0.965 5.050 2.524 1.00 0.00 C ATOM 701 O TYR A 50 -0.755 6.009 1.782 1.00 0.00 O ATOM 702 CB TYR A 50 -1.981 2.816 2.042 1.00 0.00 C ATOM 703 CG TYR A 50 -3.065 3.428 1.184 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.712 4.594 1.575 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.442 2.841 -0.018 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.704 5.156 0.794 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.431 3.397 -0.805 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.059 4.555 -0.395 1.00 0.00 C ATOM 709 OH TYR A 50 -6.046 5.112 -1.176 1.00 0.00 O ATOM 0 H TYR A 50 -0.063 2.211 3.478 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.275 3.666 1.049 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.768 1.810 1.680 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.350 2.716 3.063 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.435 5.069 2.505 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.953 1.934 -0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.199 6.061 1.113 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.711 2.928 -1.737 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.174 4.566 -1.980 1.00 0.00 H new ATOM 719 N MET A 51 -1.442 5.180 3.758 1.00 0.00 N ATOM 720 CA MET A 51 -1.752 6.487 4.323 1.00 0.00 C ATOM 721 C MET A 51 -0.497 7.351 4.415 1.00 0.00 C ATOM 722 O MET A 51 -0.579 8.577 4.496 1.00 0.00 O ATOM 723 CB MET A 51 -2.380 6.332 5.710 1.00 0.00 C ATOM 724 CG MET A 51 -3.714 5.604 5.694 1.00 0.00 C ATOM 725 SD MET A 51 -4.804 6.122 7.034 1.00 0.00 S ATOM 726 CE MET A 51 -5.359 7.711 6.423 1.00 0.00 C ATOM 0 H MET A 51 -1.622 4.396 4.385 1.00 0.00 H new ATOM 0 HA MET A 51 -2.465 6.980 3.662 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.688 5.791 6.355 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.519 7.320 6.149 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.209 5.781 4.739 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.539 4.531 5.768 1.00 0.00 H new ATOM 0 HE1 MET A 51 -5.383 8.428 7.243 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.674 8.064 5.652 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.359 7.609 6.001 1.00 0.00 H new ATOM 736 N LYS A 52 0.663 6.704 4.401 1.00 0.00 N ATOM 737 CA LYS A 52 1.935 7.412 4.482 1.00 0.00 C ATOM 738 C LYS A 52 2.144 8.296 3.257 1.00 0.00 C ATOM 739 O LYS A 52 2.224 9.520 3.369 1.00 0.00 O ATOM 740 CB LYS A 52 3.090 6.416 4.608 1.00 0.00 C ATOM 741 CG LYS A 52 4.455 7.075 4.699 1.00 0.00 C ATOM 742 CD LYS A 52 5.502 6.116 5.240 1.00 0.00 C ATOM 743 CE LYS A 52 6.633 6.860 5.935 1.00 0.00 C ATOM 744 NZ LYS A 52 6.151 7.613 7.126 1.00 0.00 N ATOM 0 H LYS A 52 0.749 5.690 4.334 1.00 0.00 H new ATOM 0 HA LYS A 52 1.913 8.047 5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.933 5.801 5.494 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.076 5.746 3.748 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.757 7.426 3.712 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.395 7.951 5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.035 5.424 5.941 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.906 5.518 4.423 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.401 6.150 6.241 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.099 7.551 5.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.932 7.731 7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.806 8.548 6.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.377 7.087 7.580 1.00 0.00 H new