USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 15 CYS SG : rot 40:sc= 1.18 USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= 0.0587 USER MOD Set 1.3: A 35 CYS SG : rot 81:sc= 0.529 USER MOD Set 1.4: A 38 CYS SG : rot 173:sc= -0.0922 USER MOD Set 2.1: A 30 CYS SG : rot 90:sc= 0.245 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -0.821 K(o=-0.95,f=-3.5) USER MOD Set 2.3: A 56 CYS SG : rot 100:sc= -0.243 USER MOD Set 2.4: A 59 CYS SG : rot -57:sc= -0.126 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.00502 USER MOD Single : A 54 SER OG : rot -121:sc= 0.165 USER MOD Single : A 55 SER OG : rot 180:sc= -0.0177 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 175:sc= -1.24 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0153 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 16.472 -3.261 1.761 1.00 0.00 N ATOM 129 CA GLU A 12 15.068 -2.921 1.957 1.00 0.00 C ATOM 130 C GLU A 12 14.268 -3.156 0.679 1.00 0.00 C ATOM 131 O GLU A 12 13.256 -2.498 0.436 1.00 0.00 O ATOM 132 CB GLU A 12 14.930 -1.462 2.397 1.00 0.00 C ATOM 133 CG GLU A 12 15.339 -1.221 3.840 1.00 0.00 C ATOM 134 CD GLU A 12 15.254 0.241 4.233 1.00 0.00 C ATOM 135 OE1 GLU A 12 15.977 1.060 3.628 1.00 0.00 O ATOM 136 OE2 GLU A 12 14.467 0.566 5.146 1.00 0.00 O ATOM 0 HA GLU A 12 14.670 -3.568 2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 12 15.540 -0.836 1.746 1.00 0.00 H new ATOM 0 HB3 GLU A 12 13.895 -1.147 2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 12 14.699 -1.808 4.498 1.00 0.00 H new ATOM 0 HG3 GLU A 12 16.359 -1.575 3.989 1.00 0.00 H new ATOM 143 N VAL A 13 14.729 -4.100 -0.136 1.00 0.00 N ATOM 144 CA VAL A 13 14.058 -4.423 -1.389 1.00 0.00 C ATOM 145 C VAL A 13 13.456 -5.823 -1.345 1.00 0.00 C ATOM 146 O VAL A 13 13.923 -6.734 -2.030 1.00 0.00 O ATOM 147 CB VAL A 13 15.024 -4.329 -2.585 1.00 0.00 C ATOM 148 CG1 VAL A 13 15.321 -2.875 -2.919 1.00 0.00 C ATOM 149 CG2 VAL A 13 16.308 -5.091 -2.292 1.00 0.00 C ATOM 0 H VAL A 13 15.565 -4.654 0.050 1.00 0.00 H new ATOM 0 HA VAL A 13 13.261 -3.691 -1.518 1.00 0.00 H new ATOM 0 HB VAL A 13 14.547 -4.785 -3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 13 16.005 -2.829 -3.766 1.00 0.00 H new ATOM 0 HG12 VAL A 13 14.393 -2.363 -3.174 1.00 0.00 H new ATOM 0 HG13 VAL A 13 15.778 -2.390 -2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 13 16.980 -5.015 -3.147 1.00 0.00 H new ATOM 0 HG22 VAL A 13 16.791 -4.666 -1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 13 16.075 -6.139 -2.107 1.00 0.00 H new ATOM 159 N THR A 14 12.415 -5.989 -0.535 1.00 0.00 N ATOM 160 CA THR A 14 11.749 -7.278 -0.400 1.00 0.00 C ATOM 161 C THR A 14 10.372 -7.122 0.236 1.00 0.00 C ATOM 162 O THR A 14 10.249 -6.652 1.367 1.00 0.00 O ATOM 163 CB THR A 14 12.585 -8.256 0.447 1.00 0.00 C ATOM 164 OG1 THR A 14 13.524 -7.531 1.249 1.00 0.00 O ATOM 165 CG2 THR A 14 13.325 -9.245 -0.442 1.00 0.00 C ATOM 0 H THR A 14 12.015 -5.246 0.038 1.00 0.00 H new ATOM 0 HA THR A 14 11.638 -7.683 -1.406 1.00 0.00 H new ATOM 0 HB THR A 14 11.908 -8.811 1.096 1.00 0.00 H new ATOM 0 HG1 THR A 14 14.050 -8.160 1.785 1.00 0.00 H new ATOM 0 HG21 THR A 14 13.909 -9.926 0.178 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.605 -9.816 -1.029 1.00 0.00 H new ATOM 0 HG23 THR A 14 13.992 -8.703 -1.113 1.00 0.00 H new ATOM 173 N CYS A 15 9.338 -7.519 -0.498 1.00 0.00 N ATOM 174 CA CYS A 15 7.969 -7.423 -0.007 1.00 0.00 C ATOM 175 C CYS A 15 7.841 -8.063 1.373 1.00 0.00 C ATOM 176 O CYS A 15 7.910 -9.282 1.528 1.00 0.00 O ATOM 177 CB CYS A 15 7.006 -8.098 -0.985 1.00 0.00 C ATOM 178 SG CYS A 15 5.250 -7.722 -0.677 1.00 0.00 S ATOM 0 H CYS A 15 9.423 -7.911 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 15 7.712 -6.367 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.260 -7.790 -1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.150 -9.177 -0.934 1.00 0.00 H new ATOM 0 HG CYS A 15 5.125 -6.469 -0.353 1.00 0.00 H new ATOM 183 N PRO A 16 7.649 -7.221 2.400 1.00 0.00 N ATOM 184 CA PRO A 16 7.506 -7.681 3.784 1.00 0.00 C ATOM 185 C PRO A 16 6.193 -8.420 4.017 1.00 0.00 C ATOM 186 O PRO A 16 5.977 -9.001 5.081 1.00 0.00 O ATOM 187 CB PRO A 16 7.540 -6.383 4.594 1.00 0.00 C ATOM 188 CG PRO A 16 7.073 -5.333 3.647 1.00 0.00 C ATOM 189 CD PRO A 16 7.556 -5.756 2.288 1.00 0.00 C ATOM 0 HA PRO A 16 8.285 -8.392 4.059 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.891 -6.445 5.468 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.545 -6.169 4.958 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.987 -5.246 3.665 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.475 -4.357 3.918 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.861 -5.456 1.503 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.521 -5.309 2.047 1.00 0.00 H new ATOM 197 N ILE A 17 5.319 -8.394 3.016 1.00 0.00 N ATOM 198 CA ILE A 17 4.028 -9.063 3.112 1.00 0.00 C ATOM 199 C ILE A 17 4.150 -10.545 2.777 1.00 0.00 C ATOM 200 O ILE A 17 4.004 -11.404 3.648 1.00 0.00 O ATOM 201 CB ILE A 17 2.989 -8.420 2.173 1.00 0.00 C ATOM 202 CG1 ILE A 17 2.957 -6.904 2.374 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.613 -9.021 2.415 1.00 0.00 C ATOM 204 CD1 ILE A 17 2.050 -6.184 1.402 1.00 0.00 C ATOM 0 H ILE A 17 5.482 -7.917 2.129 1.00 0.00 H new ATOM 0 HA ILE A 17 3.692 -8.953 4.143 1.00 0.00 H new ATOM 0 HB ILE A 17 3.277 -8.625 1.142 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.631 -6.687 3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.969 -6.511 2.273 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.890 -8.557 1.744 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.646 -10.094 2.226 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.315 -8.844 3.448 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.077 -5.113 1.604 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.388 -6.370 0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.030 -6.549 1.518 1.00 0.00 H new ATOM 216 N CYS A 18 4.422 -10.840 1.510 1.00 0.00 N ATOM 217 CA CYS A 18 4.566 -12.218 1.059 1.00 0.00 C ATOM 218 C CYS A 18 5.965 -12.746 1.362 1.00 0.00 C ATOM 219 O CYS A 18 6.196 -13.956 1.372 1.00 0.00 O ATOM 220 CB CYS A 18 4.286 -12.318 -0.442 1.00 0.00 C ATOM 221 SG CYS A 18 5.374 -11.282 -1.472 1.00 0.00 S ATOM 0 H CYS A 18 4.547 -10.142 0.777 1.00 0.00 H new ATOM 0 HA CYS A 18 3.841 -12.828 1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.392 -13.358 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.250 -12.034 -0.627 1.00 0.00 H new ATOM 0 HG CYS A 18 5.209 -10.032 -1.156 1.00 0.00 H new ATOM 226 N LEU A 19 6.896 -11.831 1.610 1.00 0.00 N ATOM 227 CA LEU A 19 8.273 -12.204 1.914 1.00 0.00 C ATOM 228 C LEU A 19 8.919 -12.916 0.730 1.00 0.00 C ATOM 229 O LEU A 19 8.891 -14.143 0.642 1.00 0.00 O ATOM 230 CB LEU A 19 8.318 -13.103 3.151 1.00 0.00 C ATOM 231 CG LEU A 19 7.531 -12.612 4.366 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.451 -13.700 5.426 1.00 0.00 C ATOM 233 CD2 LEU A 19 8.164 -11.352 4.939 1.00 0.00 C ATOM 0 H LEU A 19 6.722 -10.826 1.607 1.00 0.00 H new ATOM 0 HA LEU A 19 8.834 -11.291 2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.942 -14.088 2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.360 -13.230 3.445 1.00 0.00 H new ATOM 0 HG LEU A 19 6.518 -12.371 4.045 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.887 -13.332 6.283 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.951 -14.576 5.012 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.457 -13.973 5.744 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.590 -11.017 5.803 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.188 -11.566 5.244 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.168 -10.569 4.180 1.00 0.00 H new ATOM 245 N GLU A 20 9.502 -12.137 -0.177 1.00 0.00 N ATOM 246 CA GLU A 20 10.156 -12.695 -1.355 1.00 0.00 C ATOM 247 C GLU A 20 11.014 -11.643 -2.050 1.00 0.00 C ATOM 248 O GLU A 20 10.952 -10.457 -1.720 1.00 0.00 O ATOM 249 CB GLU A 20 9.114 -13.246 -2.331 1.00 0.00 C ATOM 250 CG GLU A 20 8.274 -12.169 -2.996 1.00 0.00 C ATOM 251 CD GLU A 20 8.825 -11.750 -4.346 1.00 0.00 C ATOM 252 OE1 GLU A 20 9.387 -12.614 -5.051 1.00 0.00 O ATOM 253 OE2 GLU A 20 8.694 -10.559 -4.697 1.00 0.00 O ATOM 0 H GLU A 20 9.535 -11.119 -0.118 1.00 0.00 H new ATOM 0 HA GLU A 20 10.803 -13.509 -1.029 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.621 -13.827 -3.101 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.455 -13.931 -1.797 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.255 -12.534 -3.121 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.223 -11.298 -2.342 1.00 0.00 H new ATOM 260 N LEU A 21 11.816 -12.084 -3.013 1.00 0.00 N ATOM 261 CA LEU A 21 12.688 -11.181 -3.756 1.00 0.00 C ATOM 262 C LEU A 21 11.876 -10.267 -4.669 1.00 0.00 C ATOM 263 O LEU A 21 11.144 -10.736 -5.541 1.00 0.00 O ATOM 264 CB LEU A 21 13.698 -11.980 -4.582 1.00 0.00 C ATOM 265 CG LEU A 21 14.958 -11.228 -5.013 1.00 0.00 C ATOM 266 CD1 LEU A 21 16.153 -12.167 -5.052 1.00 0.00 C ATOM 267 CD2 LEU A 21 14.748 -10.570 -6.369 1.00 0.00 C ATOM 0 H LEU A 21 11.880 -13.061 -3.298 1.00 0.00 H new ATOM 0 HA LEU A 21 13.225 -10.561 -3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 21 14.000 -12.853 -4.004 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.195 -12.348 -5.476 1.00 0.00 H new ATOM 0 HG LEU A 21 15.161 -10.447 -4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 21 17.040 -11.614 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 21 16.316 -12.590 -4.061 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.961 -12.971 -5.763 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.654 -10.039 -6.660 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.520 -11.334 -7.113 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.919 -9.865 -6.307 1.00 0.00 H new ATOM 279 N LEU A 22 12.013 -8.962 -4.464 1.00 0.00 N ATOM 280 CA LEU A 22 11.294 -7.982 -5.270 1.00 0.00 C ATOM 281 C LEU A 22 11.807 -7.977 -6.707 1.00 0.00 C ATOM 282 O LEU A 22 13.010 -8.077 -6.949 1.00 0.00 O ATOM 283 CB LEU A 22 11.438 -6.586 -4.661 1.00 0.00 C ATOM 284 CG LEU A 22 10.395 -6.202 -3.610 1.00 0.00 C ATOM 285 CD1 LEU A 22 10.690 -4.821 -3.046 1.00 0.00 C ATOM 286 CD2 LEU A 22 8.995 -6.250 -4.205 1.00 0.00 C ATOM 0 H LEU A 22 12.615 -8.558 -3.747 1.00 0.00 H new ATOM 0 HA LEU A 22 10.240 -8.260 -5.280 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.426 -6.509 -4.208 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.399 -5.854 -5.467 1.00 0.00 H new ATOM 0 HG LEU A 22 10.446 -6.923 -2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.938 -4.564 -2.300 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.676 -4.821 -2.582 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.668 -4.087 -3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.266 -5.974 -3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.930 -5.551 -5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.785 -7.259 -4.560 1.00 0.00 H new ATOM 298 N THR A 23 10.886 -7.857 -7.658 1.00 0.00 N ATOM 299 CA THR A 23 11.244 -7.838 -9.071 1.00 0.00 C ATOM 300 C THR A 23 10.697 -6.593 -9.760 1.00 0.00 C ATOM 301 O THR A 23 9.777 -6.678 -10.573 1.00 0.00 O ATOM 302 CB THR A 23 10.719 -9.088 -9.801 1.00 0.00 C ATOM 303 OG1 THR A 23 9.388 -9.388 -9.364 1.00 0.00 O ATOM 304 CG2 THR A 23 11.623 -10.284 -9.545 1.00 0.00 C ATOM 0 H THR A 23 9.886 -7.771 -7.475 1.00 0.00 H new ATOM 0 HA THR A 23 12.333 -7.829 -9.121 1.00 0.00 H new ATOM 0 HB THR A 23 10.712 -8.880 -10.871 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.061 -10.183 -9.834 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.232 -11.155 -10.071 1.00 0.00 H new ATOM 0 HG22 THR A 23 12.628 -10.064 -9.905 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.658 -10.491 -8.475 1.00 0.00 H new ATOM 312 N GLU A 24 11.269 -5.440 -9.430 1.00 0.00 N ATOM 313 CA GLU A 24 10.836 -4.178 -10.019 1.00 0.00 C ATOM 314 C GLU A 24 9.391 -3.867 -9.640 1.00 0.00 C ATOM 315 O GLU A 24 8.488 -3.875 -10.476 1.00 0.00 O ATOM 316 CB GLU A 24 10.977 -4.225 -11.542 1.00 0.00 C ATOM 317 CG GLU A 24 12.326 -4.742 -12.013 1.00 0.00 C ATOM 318 CD GLU A 24 12.698 -4.230 -13.391 1.00 0.00 C ATOM 319 OE1 GLU A 24 12.581 -3.008 -13.622 1.00 0.00 O ATOM 320 OE2 GLU A 24 13.107 -5.051 -14.238 1.00 0.00 O ATOM 0 H GLU A 24 12.032 -5.353 -8.759 1.00 0.00 H new ATOM 0 HA GLU A 24 11.474 -3.386 -9.627 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.191 -4.859 -11.952 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.821 -3.224 -11.944 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.094 -4.444 -11.299 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.309 -5.832 -12.027 1.00 0.00 H new ATOM 327 N PRO A 25 9.166 -3.588 -8.347 1.00 0.00 N ATOM 328 CA PRO A 25 7.833 -3.270 -7.827 1.00 0.00 C ATOM 329 C PRO A 25 7.331 -1.913 -8.309 1.00 0.00 C ATOM 330 O PRO A 25 7.940 -1.287 -9.178 1.00 0.00 O ATOM 331 CB PRO A 25 8.039 -3.256 -6.310 1.00 0.00 C ATOM 332 CG PRO A 25 9.482 -2.938 -6.126 1.00 0.00 C ATOM 333 CD PRO A 25 10.195 -3.560 -7.295 1.00 0.00 C ATOM 0 HA PRO A 25 7.083 -3.986 -8.163 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.405 -2.510 -5.831 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.787 -4.220 -5.867 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.644 -1.860 -6.099 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.853 -3.340 -5.183 1.00 0.00 H new ATOM 0 HD2 PRO A 25 11.062 -2.972 -7.596 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.556 -4.561 -7.059 1.00 0.00 H new ATOM 341 N LEU A 26 6.218 -1.463 -7.740 1.00 0.00 N ATOM 342 CA LEU A 26 5.634 -0.179 -8.111 1.00 0.00 C ATOM 343 C LEU A 26 5.889 0.868 -7.032 1.00 0.00 C ATOM 344 O LEU A 26 6.666 0.642 -6.105 1.00 0.00 O ATOM 345 CB LEU A 26 4.130 -0.329 -8.347 1.00 0.00 C ATOM 346 CG LEU A 26 3.684 -1.622 -9.031 1.00 0.00 C ATOM 347 CD1 LEU A 26 3.302 -2.669 -7.996 1.00 0.00 C ATOM 348 CD2 LEU A 26 2.520 -1.352 -9.974 1.00 0.00 C ATOM 0 H LEU A 26 5.702 -1.968 -7.020 1.00 0.00 H new ATOM 0 HA LEU A 26 6.109 0.154 -9.034 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.622 -0.257 -7.385 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.791 0.513 -8.950 1.00 0.00 H new ATOM 0 HG LEU A 26 4.519 -2.007 -9.617 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.987 -3.582 -8.501 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.162 -2.883 -7.361 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.483 -2.293 -7.383 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.216 -2.283 -10.452 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.682 -0.943 -9.410 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.828 -0.636 -10.736 1.00 0.00 H new ATOM 360 N SER A 27 5.228 2.014 -7.158 1.00 0.00 N ATOM 361 CA SER A 27 5.385 3.097 -6.195 1.00 0.00 C ATOM 362 C SER A 27 4.026 3.587 -5.703 1.00 0.00 C ATOM 363 O SER A 27 3.189 4.029 -6.492 1.00 0.00 O ATOM 364 CB SER A 27 6.162 4.257 -6.820 1.00 0.00 C ATOM 365 OG SER A 27 6.663 5.132 -5.824 1.00 0.00 O ATOM 0 H SER A 27 4.578 2.216 -7.918 1.00 0.00 H new ATOM 0 HA SER A 27 5.945 2.713 -5.342 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.988 3.867 -7.414 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.513 4.809 -7.500 1.00 0.00 H new ATOM 0 HG SER A 27 7.157 5.864 -6.250 1.00 0.00 H new ATOM 371 N LEU A 28 3.813 3.507 -4.394 1.00 0.00 N ATOM 372 CA LEU A 28 2.556 3.942 -3.795 1.00 0.00 C ATOM 373 C LEU A 28 2.585 5.437 -3.495 1.00 0.00 C ATOM 374 O LEU A 28 3.507 6.144 -3.900 1.00 0.00 O ATOM 375 CB LEU A 28 2.282 3.157 -2.511 1.00 0.00 C ATOM 376 CG LEU A 28 2.631 1.669 -2.546 1.00 0.00 C ATOM 377 CD1 LEU A 28 2.209 0.991 -1.252 1.00 0.00 C ATOM 378 CD2 LEU A 28 1.975 0.995 -3.742 1.00 0.00 C ATOM 0 H LEU A 28 4.495 3.145 -3.727 1.00 0.00 H new ATOM 0 HA LEU A 28 1.755 3.749 -4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.841 3.622 -1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.224 3.256 -2.267 1.00 0.00 H new ATOM 0 HG LEU A 28 3.712 1.572 -2.647 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.465 -0.068 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.726 1.456 -0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.132 1.098 -1.119 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.235 -0.064 -3.751 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.893 1.103 -3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.327 1.462 -4.662 1.00 0.00 H new ATOM 390 N ASP A 29 1.570 5.911 -2.780 1.00 0.00 N ATOM 391 CA ASP A 29 1.480 7.322 -2.422 1.00 0.00 C ATOM 392 C ASP A 29 1.912 7.544 -0.976 1.00 0.00 C ATOM 393 O ASP A 29 2.365 8.629 -0.612 1.00 0.00 O ATOM 394 CB ASP A 29 0.053 7.831 -2.625 1.00 0.00 C ATOM 395 CG ASP A 29 -0.895 7.346 -1.546 1.00 0.00 C ATOM 396 OD1 ASP A 29 -0.788 6.166 -1.149 1.00 0.00 O ATOM 397 OD2 ASP A 29 -1.742 8.146 -1.097 1.00 0.00 O ATOM 0 H ASP A 29 0.798 5.339 -2.437 1.00 0.00 H new ATOM 0 HA ASP A 29 2.153 7.881 -3.073 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.058 8.921 -2.637 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.311 7.503 -3.599 1.00 0.00 H new ATOM 402 N CYS A 30 1.768 6.509 -0.155 1.00 0.00 N ATOM 403 CA CYS A 30 2.141 6.590 1.252 1.00 0.00 C ATOM 404 C CYS A 30 3.658 6.574 1.414 1.00 0.00 C ATOM 405 O CYS A 30 4.200 7.163 2.348 1.00 0.00 O ATOM 406 CB CYS A 30 1.521 5.430 2.033 1.00 0.00 C ATOM 407 SG CYS A 30 2.029 3.782 1.447 1.00 0.00 S ATOM 0 H CYS A 30 1.395 5.603 -0.440 1.00 0.00 H new ATOM 0 HA CYS A 30 1.761 7.531 1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.791 5.529 3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.435 5.506 1.974 1.00 0.00 H new ATOM 0 HG CYS A 30 3.103 3.409 2.078 1.00 0.00 H new ATOM 412 N GLY A 31 4.339 5.894 0.496 1.00 0.00 N ATOM 413 CA GLY A 31 5.786 5.813 0.555 1.00 0.00 C ATOM 414 C GLY A 31 6.277 4.410 0.855 1.00 0.00 C ATOM 415 O GLY A 31 6.931 4.178 1.872 1.00 0.00 O ATOM 0 H GLY A 31 3.914 5.398 -0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.204 6.146 -0.395 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.154 6.495 1.322 1.00 0.00 H new ATOM 419 N HIS A 32 5.960 3.472 -0.031 1.00 0.00 N ATOM 420 CA HIS A 32 6.372 2.084 0.145 1.00 0.00 C ATOM 421 C HIS A 32 6.590 1.407 -1.205 1.00 0.00 C ATOM 422 O HIS A 32 6.428 2.028 -2.255 1.00 0.00 O ATOM 423 CB HIS A 32 5.323 1.316 0.950 1.00 0.00 C ATOM 424 CG HIS A 32 5.432 1.527 2.429 1.00 0.00 C ATOM 425 ND1 HIS A 32 4.922 2.636 3.071 1.00 0.00 N ATOM 426 CD2 HIS A 32 5.995 0.762 3.393 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.168 2.544 4.365 1.00 0.00 C ATOM 428 NE2 HIS A 32 5.818 1.416 4.587 1.00 0.00 N ATOM 0 H HIS A 32 5.419 3.647 -0.878 1.00 0.00 H new ATOM 0 HA HIS A 32 7.315 2.077 0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.330 1.620 0.620 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.419 0.252 0.735 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.491 -0.186 3.250 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.886 3.268 5.115 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.137 1.085 5.498 1.00 0.00 H new ATOM 436 N SER A 33 6.958 0.130 -1.169 1.00 0.00 N ATOM 437 CA SER A 33 7.203 -0.630 -2.389 1.00 0.00 C ATOM 438 C SER A 33 6.868 -2.105 -2.187 1.00 0.00 C ATOM 439 O SER A 33 7.565 -2.818 -1.464 1.00 0.00 O ATOM 440 CB SER A 33 8.662 -0.481 -2.824 1.00 0.00 C ATOM 441 OG SER A 33 8.952 0.857 -3.186 1.00 0.00 O ATOM 0 H SER A 33 7.093 -0.400 -0.308 1.00 0.00 H new ATOM 0 HA SER A 33 6.556 -0.233 -3.171 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.320 -0.792 -2.013 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.862 -1.141 -3.668 1.00 0.00 H new ATOM 0 HG SER A 33 9.891 0.926 -3.459 1.00 0.00 H new ATOM 447 N LEU A 34 5.796 -2.555 -2.830 1.00 0.00 N ATOM 448 CA LEU A 34 5.367 -3.945 -2.721 1.00 0.00 C ATOM 449 C LEU A 34 5.144 -4.555 -4.102 1.00 0.00 C ATOM 450 O LEU A 34 5.488 -3.955 -5.120 1.00 0.00 O ATOM 451 CB LEU A 34 4.083 -4.040 -1.896 1.00 0.00 C ATOM 452 CG LEU A 34 3.983 -3.095 -0.698 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.582 -3.127 -0.108 1.00 0.00 C ATOM 454 CD2 LEU A 34 5.017 -3.459 0.357 1.00 0.00 C ATOM 0 H LEU A 34 5.208 -1.978 -3.432 1.00 0.00 H new ATOM 0 HA LEU A 34 6.156 -4.505 -2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.236 -3.849 -2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.982 -5.064 -1.535 1.00 0.00 H new ATOM 0 HG LEU A 34 4.187 -2.081 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.530 -2.448 0.743 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.861 -2.816 -0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.349 -4.140 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.931 -2.776 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.846 -4.480 0.697 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.016 -3.382 -0.071 1.00 0.00 H new ATOM 466 N CYS A 35 4.565 -5.751 -4.128 1.00 0.00 N ATOM 467 CA CYS A 35 4.294 -6.442 -5.382 1.00 0.00 C ATOM 468 C CYS A 35 3.005 -5.930 -6.018 1.00 0.00 C ATOM 469 O CYS A 35 2.131 -5.398 -5.333 1.00 0.00 O ATOM 470 CB CYS A 35 4.195 -7.951 -5.146 1.00 0.00 C ATOM 471 SG CYS A 35 5.582 -8.646 -4.192 1.00 0.00 S ATOM 0 H CYS A 35 4.275 -6.261 -3.294 1.00 0.00 H new ATOM 0 HA CYS A 35 5.120 -6.241 -6.064 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.264 -8.166 -4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.142 -8.456 -6.110 1.00 0.00 H new ATOM 0 HG CYS A 35 5.383 -8.439 -2.924 1.00 0.00 H new ATOM 476 N ARG A 36 2.893 -6.095 -7.332 1.00 0.00 N ATOM 477 CA ARG A 36 1.712 -5.649 -8.061 1.00 0.00 C ATOM 478 C ARG A 36 0.481 -6.448 -7.642 1.00 0.00 C ATOM 479 O ARG A 36 -0.649 -5.978 -7.769 1.00 0.00 O ATOM 480 CB ARG A 36 1.934 -5.788 -9.568 1.00 0.00 C ATOM 481 CG ARG A 36 0.874 -5.093 -10.406 1.00 0.00 C ATOM 482 CD ARG A 36 1.293 -4.993 -11.865 1.00 0.00 C ATOM 483 NE ARG A 36 0.245 -4.409 -12.697 1.00 0.00 N ATOM 484 CZ ARG A 36 -0.809 -5.088 -13.136 1.00 0.00 C ATOM 485 NH1 ARG A 36 -0.954 -6.369 -12.823 1.00 0.00 N ATOM 486 NH2 ARG A 36 -1.721 -4.487 -13.889 1.00 0.00 N ATOM 0 H ARG A 36 3.606 -6.535 -7.914 1.00 0.00 H new ATOM 0 HA ARG A 36 1.542 -4.599 -7.821 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.912 -5.379 -9.822 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.954 -6.846 -9.828 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.066 -5.641 -10.333 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.692 -4.094 -10.009 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.196 -4.388 -11.942 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.542 -5.986 -12.239 1.00 0.00 H new ATOM 0 HE ARG A 36 0.327 -3.426 -12.955 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.255 -6.835 -12.244 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.764 -6.888 -13.161 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.613 -3.502 -14.132 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.530 -5.010 -14.225 1.00 0.00 H new ATOM 500 N ALA A 37 0.709 -7.658 -7.143 1.00 0.00 N ATOM 501 CA ALA A 37 -0.380 -8.521 -6.704 1.00 0.00 C ATOM 502 C ALA A 37 -0.754 -8.238 -5.253 1.00 0.00 C ATOM 503 O ALA A 37 -1.926 -8.043 -4.929 1.00 0.00 O ATOM 504 CB ALA A 37 0.002 -9.984 -6.877 1.00 0.00 C ATOM 0 H ALA A 37 1.639 -8.063 -7.033 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.251 -8.309 -7.324 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.821 -10.617 -6.545 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.212 -10.183 -7.928 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.889 -10.201 -6.282 1.00 0.00 H new ATOM 510 N CYS A 38 0.249 -8.219 -4.381 1.00 0.00 N ATOM 511 CA CYS A 38 0.026 -7.961 -2.964 1.00 0.00 C ATOM 512 C CYS A 38 -0.730 -6.651 -2.761 1.00 0.00 C ATOM 513 O CYS A 38 -1.439 -6.478 -1.769 1.00 0.00 O ATOM 514 CB CYS A 38 1.360 -7.913 -2.216 1.00 0.00 C ATOM 515 SG CYS A 38 2.321 -9.458 -2.313 1.00 0.00 S ATOM 0 H CYS A 38 1.225 -8.379 -4.632 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.579 -8.775 -2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.961 -7.098 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.169 -7.681 -1.168 1.00 0.00 H new ATOM 0 HG CYS A 38 3.496 -9.272 -1.789 1.00 0.00 H new ATOM 520 N ILE A 39 -0.574 -5.732 -3.708 1.00 0.00 N ATOM 521 CA ILE A 39 -1.242 -4.438 -3.634 1.00 0.00 C ATOM 522 C ILE A 39 -2.630 -4.500 -4.262 1.00 0.00 C ATOM 523 O ILE A 39 -3.643 -4.453 -3.564 1.00 0.00 O ATOM 524 CB ILE A 39 -0.421 -3.340 -4.336 1.00 0.00 C ATOM 525 CG1 ILE A 39 0.967 -3.227 -3.703 1.00 0.00 C ATOM 526 CG2 ILE A 39 -1.152 -2.007 -4.266 1.00 0.00 C ATOM 527 CD1 ILE A 39 1.970 -2.500 -4.571 1.00 0.00 C ATOM 0 H ILE A 39 0.009 -5.859 -4.535 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.335 -4.190 -2.577 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.300 -3.611 -5.385 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.881 -2.708 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.342 -4.228 -3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.560 -1.241 -4.766 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.120 -2.097 -4.759 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.300 -1.728 -3.223 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.931 -2.458 -4.059 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.085 -3.031 -5.516 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.617 -1.487 -4.764 1.00 0.00 H new ATOM 539 N THR A 40 -2.670 -4.608 -5.587 1.00 0.00 N ATOM 540 CA THR A 40 -3.933 -4.677 -6.310 1.00 0.00 C ATOM 541 C THR A 40 -4.537 -6.075 -6.230 1.00 0.00 C ATOM 542 O THR A 40 -3.839 -7.074 -6.400 1.00 0.00 O ATOM 543 CB THR A 40 -3.754 -4.292 -7.791 1.00 0.00 C ATOM 544 OG1 THR A 40 -2.689 -3.345 -7.926 1.00 0.00 O ATOM 545 CG2 THR A 40 -5.038 -3.703 -8.356 1.00 0.00 C ATOM 0 H THR A 40 -1.842 -4.650 -6.181 1.00 0.00 H new ATOM 0 HA THR A 40 -4.608 -3.965 -5.836 1.00 0.00 H new ATOM 0 HB THR A 40 -3.510 -5.195 -8.351 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.581 -3.107 -8.870 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.887 -3.439 -9.403 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.840 -4.437 -8.279 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.308 -2.810 -7.792 1.00 0.00 H new ATOM 553 N VAL A 41 -5.839 -6.138 -5.970 1.00 0.00 N ATOM 554 CA VAL A 41 -6.537 -7.414 -5.869 1.00 0.00 C ATOM 555 C VAL A 41 -6.266 -8.287 -7.089 1.00 0.00 C ATOM 556 O VAL A 41 -6.402 -7.841 -8.228 1.00 0.00 O ATOM 557 CB VAL A 41 -8.057 -7.212 -5.725 1.00 0.00 C ATOM 558 CG1 VAL A 41 -8.614 -6.467 -6.929 1.00 0.00 C ATOM 559 CG2 VAL A 41 -8.758 -8.550 -5.544 1.00 0.00 C ATOM 0 H VAL A 41 -6.432 -5.320 -5.826 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.157 -7.912 -4.977 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.243 -6.608 -4.837 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.689 -6.334 -6.809 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.134 -5.491 -7.007 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.418 -7.041 -7.835 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.831 -8.388 -5.444 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.566 -9.182 -6.411 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.380 -9.040 -4.647 1.00 0.00 H new ATOM 735 N SER A 54 -7.998 -1.530 -1.055 1.00 0.00 N ATOM 736 CA SER A 54 -6.563 -1.761 -0.937 1.00 0.00 C ATOM 737 C SER A 54 -5.902 -0.662 -0.110 1.00 0.00 C ATOM 738 O SER A 54 -6.368 0.477 -0.085 1.00 0.00 O ATOM 739 CB SER A 54 -5.920 -1.827 -2.324 1.00 0.00 C ATOM 740 OG SER A 54 -6.366 -2.967 -3.038 1.00 0.00 O ATOM 0 HA SER A 54 -6.414 -2.714 -0.429 1.00 0.00 H new ATOM 0 HB2 SER A 54 -6.163 -0.924 -2.885 1.00 0.00 H new ATOM 0 HB3 SER A 54 -4.835 -1.858 -2.224 1.00 0.00 H new ATOM 0 HG SER A 54 -5.597 -3.529 -3.270 1.00 0.00 H new ATOM 746 N SER A 55 -4.813 -1.013 0.567 1.00 0.00 N ATOM 747 CA SER A 55 -4.089 -0.060 1.399 1.00 0.00 C ATOM 748 C SER A 55 -2.809 -0.681 1.949 1.00 0.00 C ATOM 749 O SER A 55 -2.793 -1.845 2.350 1.00 0.00 O ATOM 750 CB SER A 55 -4.974 0.419 2.552 1.00 0.00 C ATOM 751 OG SER A 55 -5.909 -0.579 2.925 1.00 0.00 O ATOM 0 H SER A 55 -4.413 -1.951 0.555 1.00 0.00 H new ATOM 0 HA SER A 55 -3.820 0.795 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 55 -4.352 0.678 3.409 1.00 0.00 H new ATOM 0 HB3 SER A 55 -5.503 1.325 2.257 1.00 0.00 H new ATOM 0 HG SER A 55 -6.462 -0.250 3.664 1.00 0.00 H new ATOM 757 N CYS A 56 -1.737 0.105 1.966 1.00 0.00 N ATOM 758 CA CYS A 56 -0.451 -0.366 2.466 1.00 0.00 C ATOM 759 C CYS A 56 -0.604 -1.004 3.844 1.00 0.00 C ATOM 760 O CYS A 56 -0.843 -0.329 4.845 1.00 0.00 O ATOM 761 CB CYS A 56 0.547 0.791 2.536 1.00 0.00 C ATOM 762 SG CYS A 56 2.283 0.266 2.703 1.00 0.00 S ATOM 0 H CYS A 56 -1.734 1.071 1.639 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.075 -1.120 1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.447 1.398 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.289 1.429 3.381 1.00 0.00 H new ATOM 0 HG CYS A 56 2.867 0.322 1.543 1.00 0.00 H new ATOM 767 N PRO A 57 -0.464 -2.337 3.898 1.00 0.00 N ATOM 768 CA PRO A 57 -0.581 -3.096 5.146 1.00 0.00 C ATOM 769 C PRO A 57 0.585 -2.836 6.094 1.00 0.00 C ATOM 770 O PRO A 57 0.548 -3.226 7.261 1.00 0.00 O ATOM 771 CB PRO A 57 -0.575 -4.553 4.678 1.00 0.00 C ATOM 772 CG PRO A 57 0.150 -4.530 3.377 1.00 0.00 C ATOM 773 CD PRO A 57 -0.178 -3.206 2.743 1.00 0.00 C ATOM 0 HA PRO A 57 -1.472 -2.819 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.074 -5.198 5.399 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.589 -4.935 4.559 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.224 -4.635 3.527 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.165 -5.356 2.740 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.655 -2.827 2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.036 -3.282 2.075 1.00 0.00 H new ATOM 781 N VAL A 58 1.620 -2.175 5.585 1.00 0.00 N ATOM 782 CA VAL A 58 2.796 -1.862 6.387 1.00 0.00 C ATOM 783 C VAL A 58 2.525 -0.693 7.328 1.00 0.00 C ATOM 784 O VAL A 58 2.437 -0.868 8.544 1.00 0.00 O ATOM 785 CB VAL A 58 4.007 -1.520 5.498 1.00 0.00 C ATOM 786 CG1 VAL A 58 5.216 -1.173 6.353 1.00 0.00 C ATOM 787 CG2 VAL A 58 4.321 -2.676 4.560 1.00 0.00 C ATOM 0 H VAL A 58 1.667 -1.846 4.621 1.00 0.00 H new ATOM 0 HA VAL A 58 3.024 -2.752 6.974 1.00 0.00 H new ATOM 0 HB VAL A 58 3.758 -0.648 4.893 1.00 0.00 H new ATOM 0 HG11 VAL A 58 6.061 -0.934 5.708 1.00 0.00 H new ATOM 0 HG12 VAL A 58 4.983 -0.312 6.980 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.471 -2.024 6.985 1.00 0.00 H new ATOM 0 HG21 VAL A 58 5.179 -2.418 3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.551 -3.567 5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.458 -2.873 3.923 1.00 0.00 H new ATOM 797 N CYS A 59 2.393 0.500 6.758 1.00 0.00 N ATOM 798 CA CYS A 59 2.131 1.699 7.545 1.00 0.00 C ATOM 799 C CYS A 59 0.638 1.855 7.819 1.00 0.00 C ATOM 800 O CYS A 59 0.238 2.367 8.863 1.00 0.00 O ATOM 801 CB CYS A 59 2.659 2.937 6.817 1.00 0.00 C ATOM 802 SG CYS A 59 1.928 3.200 5.170 1.00 0.00 S ATOM 0 H CYS A 59 2.463 0.662 5.753 1.00 0.00 H new ATOM 0 HA CYS A 59 2.649 1.598 8.499 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.467 3.816 7.432 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.741 2.850 6.713 1.00 0.00 H new ATOM 0 HG CYS A 59 2.135 2.151 4.431 1.00 0.00 H new ATOM 807 N GLY A 60 -0.182 1.408 6.871 1.00 0.00 N ATOM 808 CA GLY A 60 -1.621 1.507 7.029 1.00 0.00 C ATOM 809 C GLY A 60 -2.170 2.829 6.530 1.00 0.00 C ATOM 810 O GLY A 60 -2.486 3.716 7.324 1.00 0.00 O ATOM 0 H GLY A 60 0.125 0.980 5.998 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.100 0.691 6.488 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -1.877 1.385 8.081 1.00 0.00 H new ATOM 814 N ILE A 61 -2.281 2.963 5.213 1.00 0.00 N ATOM 815 CA ILE A 61 -2.795 4.187 4.611 1.00 0.00 C ATOM 816 C ILE A 61 -3.619 3.882 3.364 1.00 0.00 C ATOM 817 O ILE A 61 -3.192 3.120 2.497 1.00 0.00 O ATOM 818 CB ILE A 61 -1.654 5.151 4.235 1.00 0.00 C ATOM 819 CG1 ILE A 61 -0.819 5.494 5.471 1.00 0.00 C ATOM 820 CG2 ILE A 61 -2.216 6.415 3.601 1.00 0.00 C ATOM 821 CD1 ILE A 61 0.360 6.394 5.173 1.00 0.00 C ATOM 0 H ILE A 61 -2.022 2.239 4.542 1.00 0.00 H new ATOM 0 HA ILE A 61 -3.431 4.663 5.357 1.00 0.00 H new ATOM 0 HB ILE A 61 -1.007 4.660 3.508 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.459 5.979 6.208 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.456 4.570 5.922 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.398 7.086 3.341 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.772 6.154 2.700 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -2.882 6.911 4.307 1.00 0.00 H new ATOM 0 HD11 ILE A 61 0.906 6.595 6.095 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.021 5.903 4.459 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.003 7.333 4.750 1.00 0.00 H new ATOM 833 N SER A 62 -4.801 4.485 3.281 1.00 0.00 N ATOM 834 CA SER A 62 -5.686 4.277 2.141 1.00 0.00 C ATOM 835 C SER A 62 -5.327 5.218 0.996 1.00 0.00 C ATOM 836 O SER A 62 -4.930 6.362 1.218 1.00 0.00 O ATOM 837 CB SER A 62 -7.143 4.491 2.555 1.00 0.00 C ATOM 838 OG SER A 62 -7.666 3.340 3.197 1.00 0.00 O ATOM 0 H SER A 62 -5.167 5.121 3.989 1.00 0.00 H new ATOM 0 HA SER A 62 -5.560 3.250 1.797 1.00 0.00 H new ATOM 0 HB2 SER A 62 -7.212 5.348 3.225 1.00 0.00 H new ATOM 0 HB3 SER A 62 -7.743 4.725 1.676 1.00 0.00 H new ATOM 0 HG SER A 62 -8.598 3.503 3.453 1.00 0.00 H new ATOM 844 N TYR A 63 -5.470 4.728 -0.231 1.00 0.00 N ATOM 845 CA TYR A 63 -5.159 5.524 -1.412 1.00 0.00 C ATOM 846 C TYR A 63 -6.179 5.276 -2.520 1.00 0.00 C ATOM 847 O TYR A 63 -6.975 4.340 -2.448 1.00 0.00 O ATOM 848 CB TYR A 63 -3.752 5.197 -1.917 1.00 0.00 C ATOM 849 CG TYR A 63 -3.465 3.714 -1.992 1.00 0.00 C ATOM 850 CD1 TYR A 63 -4.157 2.897 -2.878 1.00 0.00 C ATOM 851 CD2 TYR A 63 -2.503 3.131 -1.178 1.00 0.00 C ATOM 852 CE1 TYR A 63 -3.899 1.542 -2.950 1.00 0.00 C ATOM 853 CE2 TYR A 63 -2.237 1.777 -1.244 1.00 0.00 C ATOM 854 CZ TYR A 63 -2.937 0.986 -2.131 1.00 0.00 C ATOM 855 OH TYR A 63 -2.676 -0.363 -2.199 1.00 0.00 O ATOM 0 H TYR A 63 -5.799 3.784 -0.433 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.202 6.576 -1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.619 5.635 -2.906 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.021 5.667 -1.260 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.909 3.329 -3.521 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.953 3.747 -0.481 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.447 0.921 -3.643 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.485 1.340 -0.604 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.918 -0.579 -1.617 1.00 0.00 H new ATOM 865 N SER A 64 -6.147 6.122 -3.544 1.00 0.00 N ATOM 866 CA SER A 64 -7.070 5.999 -4.666 1.00 0.00 C ATOM 867 C SER A 64 -6.376 5.378 -5.875 1.00 0.00 C ATOM 868 O SER A 64 -5.292 5.807 -6.271 1.00 0.00 O ATOM 869 CB SER A 64 -7.640 7.369 -5.039 1.00 0.00 C ATOM 870 OG SER A 64 -6.643 8.373 -4.964 1.00 0.00 O ATOM 0 H SER A 64 -5.492 6.900 -3.620 1.00 0.00 H new ATOM 0 HA SER A 64 -7.887 5.345 -4.362 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.050 7.333 -6.048 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.463 7.619 -4.370 1.00 0.00 H new ATOM 0 HG SER A 64 -7.032 9.239 -5.209 1.00 0.00 H new