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 55:sc= -0.664 USER MOD Set 1.2: A 18 CYS SG : rot -74:sc= -0.179 USER MOD Set 1.3: A 35 CYS SG : rot 83:sc= 0.351 USER MOD Set 1.4: A 38 CYS SG : rot 170:sc= -0.505 USER MOD Set 2.1: A 30 CYS SG : rot 109:sc= 0.8 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -0.957 X(o=0.43,f=0.55) USER MOD Set 2.3: A 56 CYS SG : rot 160:sc= 0.557 USER MOD Set 2.4: A 59 CYS SG : rot -30:sc= 0.0277 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 55:sc= 0.0332 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= -0.174 USER MOD Single : A 54 SER OG : rot 156:sc= 0.119 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0.0607 USER MOD Single : A 63 TYR OH : rot 180:sc= -0.299 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 15.955 -1.486 1.788 1.00 0.00 N ATOM 129 CA GLU A 12 14.850 -2.410 2.013 1.00 0.00 C ATOM 130 C GLU A 12 13.970 -2.519 0.771 1.00 0.00 C ATOM 131 O GLU A 12 12.945 -1.846 0.662 1.00 0.00 O ATOM 132 CB GLU A 12 14.010 -1.955 3.208 1.00 0.00 C ATOM 133 CG GLU A 12 14.833 -1.644 4.447 1.00 0.00 C ATOM 134 CD GLU A 12 13.981 -1.180 5.612 1.00 0.00 C ATOM 135 OE1 GLU A 12 12.957 -0.508 5.369 1.00 0.00 O ATOM 136 OE2 GLU A 12 14.338 -1.491 6.768 1.00 0.00 O ATOM 0 HA GLU A 12 15.270 -3.393 2.227 1.00 0.00 H new ATOM 0 HB2 GLU A 12 13.443 -1.068 2.926 1.00 0.00 H new ATOM 0 HB3 GLU A 12 13.285 -2.733 3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 12 15.390 -2.533 4.741 1.00 0.00 H new ATOM 0 HG3 GLU A 12 15.566 -0.873 4.208 1.00 0.00 H new ATOM 143 N VAL A 13 14.379 -3.370 -0.164 1.00 0.00 N ATOM 144 CA VAL A 13 13.629 -3.568 -1.399 1.00 0.00 C ATOM 145 C VAL A 13 13.049 -4.976 -1.469 1.00 0.00 C ATOM 146 O VAL A 13 13.263 -5.701 -2.442 1.00 0.00 O ATOM 147 CB VAL A 13 14.512 -3.326 -2.637 1.00 0.00 C ATOM 148 CG1 VAL A 13 14.816 -1.844 -2.795 1.00 0.00 C ATOM 149 CG2 VAL A 13 15.797 -4.136 -2.541 1.00 0.00 C ATOM 0 H VAL A 13 15.226 -3.934 -0.090 1.00 0.00 H new ATOM 0 HA VAL A 13 12.816 -2.843 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 13 13.967 -3.656 -3.521 1.00 0.00 H new ATOM 0 HG11 VAL A 13 15.441 -1.693 -3.675 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.884 -1.292 -2.913 1.00 0.00 H new ATOM 0 HG13 VAL A 13 15.342 -1.484 -1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 13 16.409 -3.953 -3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 13 16.349 -3.839 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 13 15.555 -5.197 -2.481 1.00 0.00 H new ATOM 159 N THR A 14 12.311 -5.359 -0.431 1.00 0.00 N ATOM 160 CA THR A 14 11.700 -6.681 -0.375 1.00 0.00 C ATOM 161 C THR A 14 10.288 -6.610 0.197 1.00 0.00 C ATOM 162 O THR A 14 10.083 -6.132 1.313 1.00 0.00 O ATOM 163 CB THR A 14 12.538 -7.652 0.478 1.00 0.00 C ATOM 164 OG1 THR A 14 13.435 -6.917 1.318 1.00 0.00 O ATOM 165 CG2 THR A 14 13.330 -8.603 -0.407 1.00 0.00 C ATOM 0 H THR A 14 12.122 -4.772 0.382 1.00 0.00 H new ATOM 0 HA THR A 14 11.657 -7.053 -1.399 1.00 0.00 H new ATOM 0 HB THR A 14 11.858 -8.237 1.097 1.00 0.00 H new ATOM 0 HG1 THR A 14 13.963 -7.541 1.858 1.00 0.00 H new ATOM 0 HG21 THR A 14 13.914 -9.279 0.217 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.644 -9.182 -1.025 1.00 0.00 H new ATOM 0 HG23 THR A 14 14.001 -8.030 -1.048 1.00 0.00 H new ATOM 173 N CYS A 15 9.318 -7.088 -0.574 1.00 0.00 N ATOM 174 CA CYS A 15 7.924 -7.079 -0.145 1.00 0.00 C ATOM 175 C CYS A 15 7.780 -7.691 1.245 1.00 0.00 C ATOM 176 O CYS A 15 7.921 -8.899 1.437 1.00 0.00 O ATOM 177 CB CYS A 15 7.056 -7.845 -1.144 1.00 0.00 C ATOM 178 SG CYS A 15 5.266 -7.580 -0.930 1.00 0.00 S ATOM 0 H CYS A 15 9.471 -7.487 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 15 7.589 -6.043 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.338 -7.550 -2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.268 -8.910 -1.052 1.00 0.00 H new ATOM 0 HG CYS A 15 5.008 -6.306 -0.969 1.00 0.00 H new ATOM 183 N PRO A 16 7.491 -6.839 2.240 1.00 0.00 N ATOM 184 CA PRO A 16 7.320 -7.273 3.630 1.00 0.00 C ATOM 185 C PRO A 16 6.048 -8.091 3.830 1.00 0.00 C ATOM 186 O PRO A 16 5.831 -8.666 4.896 1.00 0.00 O ATOM 187 CB PRO A 16 7.236 -5.956 4.405 1.00 0.00 C ATOM 188 CG PRO A 16 6.742 -4.962 3.411 1.00 0.00 C ATOM 189 CD PRO A 16 7.309 -5.386 2.085 1.00 0.00 C ATOM 0 HA PRO A 16 8.131 -7.924 3.956 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.557 -6.039 5.253 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.209 -5.668 4.803 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.652 -4.947 3.383 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.068 -3.955 3.671 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.631 -5.151 1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.253 -4.883 1.872 1.00 0.00 H new ATOM 197 N ILE A 17 5.213 -8.138 2.797 1.00 0.00 N ATOM 198 CA ILE A 17 3.964 -8.887 2.860 1.00 0.00 C ATOM 199 C ILE A 17 4.190 -10.361 2.543 1.00 0.00 C ATOM 200 O ILE A 17 4.068 -11.221 3.415 1.00 0.00 O ATOM 201 CB ILE A 17 2.917 -8.318 1.884 1.00 0.00 C ATOM 202 CG1 ILE A 17 2.660 -6.840 2.183 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.624 -9.114 1.972 1.00 0.00 C ATOM 204 CD1 ILE A 17 3.066 -5.916 1.055 1.00 0.00 C ATOM 0 H ILE A 17 5.379 -7.667 1.908 1.00 0.00 H new ATOM 0 HA ILE A 17 3.589 -8.791 3.879 1.00 0.00 H new ATOM 0 HB ILE A 17 3.304 -8.402 0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.600 -6.699 2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.204 -6.560 3.085 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.894 -8.700 1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.820 -10.155 1.716 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.231 -9.058 2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.855 -4.884 1.336 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.132 -6.028 0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.503 -6.169 0.157 1.00 0.00 H new ATOM 216 N CYS A 18 4.523 -10.646 1.288 1.00 0.00 N ATOM 217 CA CYS A 18 4.768 -12.016 0.854 1.00 0.00 C ATOM 218 C CYS A 18 6.178 -12.462 1.232 1.00 0.00 C ATOM 219 O CYS A 18 6.484 -13.655 1.232 1.00 0.00 O ATOM 220 CB CYS A 18 4.571 -12.137 -0.658 1.00 0.00 C ATOM 221 SG CYS A 18 5.796 -11.217 -1.644 1.00 0.00 S ATOM 0 H CYS A 18 4.629 -9.946 0.554 1.00 0.00 H new ATOM 0 HA CYS A 18 4.053 -12.665 1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.614 -13.190 -0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.573 -11.780 -0.913 1.00 0.00 H new ATOM 0 HG CYS A 18 5.534 -9.945 -1.584 1.00 0.00 H new ATOM 226 N LEU A 19 7.031 -11.496 1.553 1.00 0.00 N ATOM 227 CA LEU A 19 8.409 -11.788 1.933 1.00 0.00 C ATOM 228 C LEU A 19 9.156 -12.472 0.792 1.00 0.00 C ATOM 229 O LEU A 19 9.680 -13.574 0.953 1.00 0.00 O ATOM 230 CB LEU A 19 8.438 -12.674 3.180 1.00 0.00 C ATOM 231 CG LEU A 19 7.631 -12.173 4.378 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.738 -13.149 5.539 1.00 0.00 C ATOM 233 CD2 LEU A 19 8.102 -10.788 4.797 1.00 0.00 C ATOM 0 H LEU A 19 6.793 -10.504 1.558 1.00 0.00 H new ATOM 0 HA LEU A 19 8.907 -10.844 2.154 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.070 -13.663 2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.476 -12.795 3.491 1.00 0.00 H new ATOM 0 HG LEU A 19 6.584 -12.104 4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.157 -12.776 6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.351 -14.121 5.234 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.782 -13.250 5.834 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.516 -10.447 5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.156 -10.830 5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.972 -10.093 3.967 1.00 0.00 H new ATOM 245 N GLU A 20 9.201 -11.810 -0.360 1.00 0.00 N ATOM 246 CA GLU A 20 9.885 -12.354 -1.527 1.00 0.00 C ATOM 247 C GLU A 20 10.514 -11.240 -2.358 1.00 0.00 C ATOM 248 O GLU A 20 10.172 -10.066 -2.204 1.00 0.00 O ATOM 249 CB GLU A 20 8.910 -13.160 -2.388 1.00 0.00 C ATOM 250 CG GLU A 20 8.366 -14.398 -1.695 1.00 0.00 C ATOM 251 CD GLU A 20 7.207 -15.024 -2.446 1.00 0.00 C ATOM 252 OE1 GLU A 20 7.183 -14.923 -3.691 1.00 0.00 O ATOM 253 OE2 GLU A 20 6.324 -15.616 -1.789 1.00 0.00 O ATOM 0 H GLU A 20 8.772 -10.897 -0.510 1.00 0.00 H new ATOM 0 HA GLU A 20 10.679 -13.013 -1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.077 -12.519 -2.675 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.413 -13.460 -3.307 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.165 -15.132 -1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.042 -14.134 -0.688 1.00 0.00 H new ATOM 260 N LEU A 21 11.435 -11.614 -3.239 1.00 0.00 N ATOM 261 CA LEU A 21 12.113 -10.647 -4.095 1.00 0.00 C ATOM 262 C LEU A 21 11.105 -9.766 -4.826 1.00 0.00 C ATOM 263 O LEU A 21 10.143 -10.262 -5.416 1.00 0.00 O ATOM 264 CB LEU A 21 13.004 -11.369 -5.107 1.00 0.00 C ATOM 265 CG LEU A 21 14.195 -10.573 -5.641 1.00 0.00 C ATOM 266 CD1 LEU A 21 15.225 -11.504 -6.262 1.00 0.00 C ATOM 267 CD2 LEU A 21 13.732 -9.535 -6.653 1.00 0.00 C ATOM 0 H LEU A 21 11.730 -12.580 -3.379 1.00 0.00 H new ATOM 0 HA LEU A 21 12.733 -10.011 -3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.381 -12.281 -4.644 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.387 -11.672 -5.953 1.00 0.00 H new ATOM 0 HG LEU A 21 14.664 -10.053 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 21 16.065 -10.919 -6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 21 15.580 -12.208 -5.509 1.00 0.00 H new ATOM 0 HD13 LEU A 21 14.769 -12.053 -7.086 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.593 -8.978 -7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.238 -10.034 -7.486 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.033 -8.848 -6.176 1.00 0.00 H new ATOM 279 N LEU A 22 11.331 -8.458 -4.785 1.00 0.00 N ATOM 280 CA LEU A 22 10.444 -7.507 -5.445 1.00 0.00 C ATOM 281 C LEU A 22 10.560 -7.616 -6.962 1.00 0.00 C ATOM 282 O LEU A 22 11.612 -7.336 -7.537 1.00 0.00 O ATOM 283 CB LEU A 22 10.770 -6.080 -4.999 1.00 0.00 C ATOM 284 CG LEU A 22 10.194 -5.651 -3.649 1.00 0.00 C ATOM 285 CD1 LEU A 22 10.647 -4.242 -3.299 1.00 0.00 C ATOM 286 CD2 LEU A 22 8.675 -5.736 -3.666 1.00 0.00 C ATOM 0 H LEU A 22 12.121 -8.031 -4.301 1.00 0.00 H new ATOM 0 HA LEU A 22 9.420 -7.746 -5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.854 -5.972 -4.960 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.408 -5.391 -5.762 1.00 0.00 H new ATOM 0 HG LEU A 22 10.567 -6.331 -2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.227 -3.954 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.735 -4.213 -3.244 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.303 -3.548 -4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.282 -5.427 -2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.283 -5.080 -4.443 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.370 -6.762 -3.870 1.00 0.00 H new ATOM 298 N THR A 23 9.471 -8.025 -7.606 1.00 0.00 N ATOM 299 CA THR A 23 9.450 -8.170 -9.056 1.00 0.00 C ATOM 300 C THR A 23 8.633 -7.060 -9.708 1.00 0.00 C ATOM 301 O THR A 23 7.447 -7.231 -9.984 1.00 0.00 O ATOM 302 CB THR A 23 8.868 -9.534 -9.475 1.00 0.00 C ATOM 303 OG1 THR A 23 7.733 -9.853 -8.663 1.00 0.00 O ATOM 304 CG2 THR A 23 9.915 -10.630 -9.347 1.00 0.00 C ATOM 0 H THR A 23 8.592 -8.262 -7.146 1.00 0.00 H new ATOM 0 HA THR A 23 10.484 -8.104 -9.396 1.00 0.00 H new ATOM 0 HB THR A 23 8.559 -9.468 -10.518 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.081 -9.123 -8.710 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.482 -11.584 -9.648 1.00 0.00 H new ATOM 0 HG22 THR A 23 10.765 -10.398 -9.989 1.00 0.00 H new ATOM 0 HG23 THR A 23 10.250 -10.694 -8.312 1.00 0.00 H new ATOM 312 N GLU A 24 9.278 -5.923 -9.953 1.00 0.00 N ATOM 313 CA GLU A 24 8.609 -4.785 -10.573 1.00 0.00 C ATOM 314 C GLU A 24 7.485 -4.263 -9.683 1.00 0.00 C ATOM 315 O GLU A 24 6.302 -4.376 -10.003 1.00 0.00 O ATOM 316 CB GLU A 24 8.050 -5.178 -11.942 1.00 0.00 C ATOM 317 CG GLU A 24 9.028 -5.969 -12.795 1.00 0.00 C ATOM 318 CD GLU A 24 10.313 -5.211 -13.063 1.00 0.00 C ATOM 319 OE1 GLU A 24 11.162 -5.139 -12.150 1.00 0.00 O ATOM 320 OE2 GLU A 24 10.471 -4.691 -14.187 1.00 0.00 O ATOM 0 H GLU A 24 10.261 -5.766 -9.732 1.00 0.00 H new ATOM 0 HA GLU A 24 9.344 -3.991 -10.703 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.145 -5.769 -11.800 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.760 -4.275 -12.479 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.262 -6.909 -12.295 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.555 -6.222 -13.744 1.00 0.00 H new ATOM 327 N PRO A 25 7.862 -3.678 -8.536 1.00 0.00 N ATOM 328 CA PRO A 25 6.902 -3.126 -7.576 1.00 0.00 C ATOM 329 C PRO A 25 6.210 -1.874 -8.102 1.00 0.00 C ATOM 330 O PRO A 25 6.389 -1.492 -9.260 1.00 0.00 O ATOM 331 CB PRO A 25 7.770 -2.787 -6.361 1.00 0.00 C ATOM 332 CG PRO A 25 9.135 -2.572 -6.919 1.00 0.00 C ATOM 333 CD PRO A 25 9.255 -3.508 -8.090 1.00 0.00 C ATOM 0 HA PRO A 25 6.095 -3.826 -7.359 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.406 -1.895 -5.851 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.764 -3.597 -5.631 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.270 -1.537 -7.231 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.900 -2.782 -6.171 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.881 -3.088 -8.878 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.703 -4.459 -7.800 1.00 0.00 H new ATOM 341 N LEU A 26 5.419 -1.237 -7.246 1.00 0.00 N ATOM 342 CA LEU A 26 4.699 -0.025 -7.625 1.00 0.00 C ATOM 343 C LEU A 26 4.841 1.050 -6.553 1.00 0.00 C ATOM 344 O LEU A 26 4.242 0.954 -5.481 1.00 0.00 O ATOM 345 CB LEU A 26 3.220 -0.339 -7.857 1.00 0.00 C ATOM 346 CG LEU A 26 2.920 -1.615 -8.644 1.00 0.00 C ATOM 347 CD1 LEU A 26 1.431 -1.923 -8.614 1.00 0.00 C ATOM 348 CD2 LEU A 26 3.411 -1.485 -10.079 1.00 0.00 C ATOM 0 H LEU A 26 5.259 -1.539 -6.285 1.00 0.00 H new ATOM 0 HA LEU A 26 5.133 0.352 -8.551 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.728 -0.410 -6.887 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.769 0.503 -8.382 1.00 0.00 H new ATOM 0 HG LEU A 26 3.451 -2.442 -8.173 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.237 -2.834 -9.179 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.109 -2.060 -7.582 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.879 -1.095 -9.059 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.189 -2.402 -10.624 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.909 -0.646 -10.561 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.487 -1.313 -10.081 1.00 0.00 H new ATOM 360 N SER A 27 5.634 2.074 -6.850 1.00 0.00 N ATOM 361 CA SER A 27 5.855 3.167 -5.910 1.00 0.00 C ATOM 362 C SER A 27 4.528 3.739 -5.420 1.00 0.00 C ATOM 363 O SER A 27 3.719 4.228 -6.210 1.00 0.00 O ATOM 364 CB SER A 27 6.688 4.271 -6.566 1.00 0.00 C ATOM 365 OG SER A 27 6.834 5.383 -5.700 1.00 0.00 O ATOM 0 H SER A 27 6.134 2.170 -7.734 1.00 0.00 H new ATOM 0 HA SER A 27 6.399 2.772 -5.052 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.671 3.881 -6.831 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.211 4.588 -7.493 1.00 0.00 H new ATOM 0 HG SER A 27 7.371 6.073 -6.142 1.00 0.00 H new ATOM 371 N LEU A 28 4.312 3.674 -4.111 1.00 0.00 N ATOM 372 CA LEU A 28 3.083 4.185 -3.513 1.00 0.00 C ATOM 373 C LEU A 28 3.249 5.640 -3.086 1.00 0.00 C ATOM 374 O LEU A 28 4.279 6.261 -3.350 1.00 0.00 O ATOM 375 CB LEU A 28 2.685 3.330 -2.308 1.00 0.00 C ATOM 376 CG LEU A 28 2.460 1.843 -2.585 1.00 0.00 C ATOM 377 CD1 LEU A 28 2.018 1.126 -1.319 1.00 0.00 C ATOM 378 CD2 LEU A 28 1.433 1.657 -3.692 1.00 0.00 C ATOM 0 H LEU A 28 4.971 3.273 -3.444 1.00 0.00 H new ATOM 0 HA LEU A 28 2.294 4.134 -4.264 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.461 3.424 -1.549 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.770 3.742 -1.882 1.00 0.00 H new ATOM 0 HG LEU A 28 3.403 1.407 -2.915 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.863 0.069 -1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.787 1.231 -0.554 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.087 1.564 -0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.285 0.593 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.488 2.108 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.790 2.137 -4.603 1.00 0.00 H new ATOM 390 N ASP A 29 2.230 6.177 -2.424 1.00 0.00 N ATOM 391 CA ASP A 29 2.264 7.558 -1.957 1.00 0.00 C ATOM 392 C ASP A 29 2.891 7.647 -0.569 1.00 0.00 C ATOM 393 O ASP A 29 3.753 8.490 -0.318 1.00 0.00 O ATOM 394 CB ASP A 29 0.852 8.145 -1.931 1.00 0.00 C ATOM 395 CG ASP A 29 0.398 8.620 -3.297 1.00 0.00 C ATOM 396 OD1 ASP A 29 1.262 9.031 -4.100 1.00 0.00 O ATOM 397 OD2 ASP A 29 -0.821 8.581 -3.563 1.00 0.00 O ATOM 0 H ASP A 29 1.370 5.677 -2.199 1.00 0.00 H new ATOM 0 HA ASP A 29 2.876 8.135 -2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.156 7.393 -1.561 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.821 8.980 -1.231 1.00 0.00 H new ATOM 402 N CYS A 30 2.452 6.773 0.330 1.00 0.00 N ATOM 403 CA CYS A 30 2.968 6.753 1.693 1.00 0.00 C ATOM 404 C CYS A 30 4.489 6.617 1.698 1.00 0.00 C ATOM 405 O CYS A 30 5.160 7.069 2.624 1.00 0.00 O ATOM 406 CB CYS A 30 2.341 5.602 2.482 1.00 0.00 C ATOM 407 SG CYS A 30 2.799 3.947 1.874 1.00 0.00 S ATOM 0 H CYS A 30 1.739 6.069 0.139 1.00 0.00 H new ATOM 0 HA CYS A 30 2.703 7.698 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.638 5.688 3.527 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.256 5.702 2.449 1.00 0.00 H new ATOM 0 HG CYS A 30 3.597 3.377 2.727 1.00 0.00 H new ATOM 412 N GLY A 31 5.024 5.991 0.654 1.00 0.00 N ATOM 413 CA GLY A 31 6.461 5.807 0.557 1.00 0.00 C ATOM 414 C GLY A 31 6.888 4.393 0.896 1.00 0.00 C ATOM 415 O GLY A 31 7.655 4.177 1.835 1.00 0.00 O ATOM 0 H GLY A 31 4.489 5.608 -0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.788 6.049 -0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.960 6.505 1.229 1.00 0.00 H new ATOM 419 N HIS A 32 6.390 3.426 0.131 1.00 0.00 N ATOM 420 CA HIS A 32 6.725 2.025 0.356 1.00 0.00 C ATOM 421 C HIS A 32 6.786 1.262 -0.964 1.00 0.00 C ATOM 422 O HIS A 32 6.185 1.672 -1.957 1.00 0.00 O ATOM 423 CB HIS A 32 5.699 1.377 1.287 1.00 0.00 C ATOM 424 CG HIS A 32 5.947 1.654 2.737 1.00 0.00 C ATOM 425 ND1 HIS A 32 4.932 1.806 3.658 1.00 0.00 N ATOM 426 CD2 HIS A 32 7.103 1.806 3.425 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.453 2.041 4.850 1.00 0.00 C ATOM 428 NE2 HIS A 32 6.769 2.045 4.735 1.00 0.00 N ATOM 0 H HIS A 32 5.753 3.587 -0.649 1.00 0.00 H new ATOM 0 HA HIS A 32 7.708 1.982 0.825 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.704 1.734 1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.704 0.299 1.126 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.102 1.750 3.019 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.898 2.202 5.762 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.430 2.200 5.496 1.00 0.00 H new ATOM 436 N SER A 33 7.515 0.151 -0.967 1.00 0.00 N ATOM 437 CA SER A 33 7.657 -0.667 -2.166 1.00 0.00 C ATOM 438 C SER A 33 7.131 -2.079 -1.926 1.00 0.00 C ATOM 439 O SER A 33 7.480 -2.725 -0.937 1.00 0.00 O ATOM 440 CB SER A 33 9.124 -0.724 -2.598 1.00 0.00 C ATOM 441 OG SER A 33 9.235 -0.883 -4.002 1.00 0.00 O ATOM 0 H SER A 33 8.017 -0.204 -0.153 1.00 0.00 H new ATOM 0 HA SER A 33 7.068 -0.209 -2.961 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.633 0.190 -2.291 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.623 -1.552 -2.094 1.00 0.00 H new ATOM 0 HG SER A 33 10.182 -0.915 -4.254 1.00 0.00 H new ATOM 447 N LEU A 34 6.289 -2.552 -2.838 1.00 0.00 N ATOM 448 CA LEU A 34 5.713 -3.888 -2.728 1.00 0.00 C ATOM 449 C LEU A 34 5.265 -4.402 -4.093 1.00 0.00 C ATOM 450 O LEU A 34 5.297 -3.672 -5.084 1.00 0.00 O ATOM 451 CB LEU A 34 4.528 -3.875 -1.761 1.00 0.00 C ATOM 452 CG LEU A 34 3.653 -2.621 -1.787 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.217 -2.964 -1.421 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.208 -1.564 -0.844 1.00 0.00 C ATOM 0 H LEU A 34 5.990 -2.030 -3.662 1.00 0.00 H new ATOM 0 HA LEU A 34 6.481 -4.558 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.898 -4.738 -1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.910 -4.006 -0.749 1.00 0.00 H new ATOM 0 HG LEU A 34 3.661 -2.216 -2.799 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.609 -2.059 -1.445 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.822 -3.686 -2.136 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.189 -3.393 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.573 -0.679 -0.875 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.231 -1.958 0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.219 -1.296 -1.152 1.00 0.00 H new ATOM 466 N CYS A 35 4.845 -5.662 -4.136 1.00 0.00 N ATOM 467 CA CYS A 35 4.388 -6.274 -5.378 1.00 0.00 C ATOM 468 C CYS A 35 3.033 -5.711 -5.795 1.00 0.00 C ATOM 469 O CYS A 35 2.422 -4.929 -5.066 1.00 0.00 O ATOM 470 CB CYS A 35 4.295 -7.792 -5.218 1.00 0.00 C ATOM 471 SG CYS A 35 5.747 -8.547 -4.417 1.00 0.00 S ATOM 0 H CYS A 35 4.812 -6.279 -3.325 1.00 0.00 H new ATOM 0 HA CYS A 35 5.113 -6.041 -6.158 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.406 -8.031 -4.634 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.161 -8.243 -6.201 1.00 0.00 H new ATOM 0 HG CYS A 35 5.628 -8.453 -3.126 1.00 0.00 H new ATOM 476 N ARG A 36 2.568 -6.114 -6.973 1.00 0.00 N ATOM 477 CA ARG A 36 1.286 -5.650 -7.489 1.00 0.00 C ATOM 478 C ARG A 36 0.167 -6.618 -7.115 1.00 0.00 C ATOM 479 O ARG A 36 -0.961 -6.205 -6.848 1.00 0.00 O ATOM 480 CB ARG A 36 1.350 -5.491 -9.009 1.00 0.00 C ATOM 481 CG ARG A 36 1.832 -6.739 -9.732 1.00 0.00 C ATOM 482 CD ARG A 36 1.710 -6.590 -11.240 1.00 0.00 C ATOM 483 NE ARG A 36 0.353 -6.858 -11.709 1.00 0.00 N ATOM 484 CZ ARG A 36 -0.027 -6.725 -12.975 1.00 0.00 C ATOM 485 NH1 ARG A 36 0.844 -6.330 -13.894 1.00 0.00 N ATOM 486 NH2 ARG A 36 -1.280 -6.988 -13.324 1.00 0.00 N ATOM 0 H ARG A 36 3.061 -6.761 -7.588 1.00 0.00 H new ATOM 0 HA ARG A 36 1.071 -4.681 -7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.360 -5.226 -9.380 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.014 -4.661 -9.252 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.871 -6.936 -9.467 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.250 -7.600 -9.402 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.000 -5.580 -11.529 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.404 -7.274 -11.729 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.341 -7.164 -11.027 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.808 -6.128 -13.629 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.550 -6.229 -14.865 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.952 -7.293 -12.620 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.571 -6.886 -14.296 1.00 0.00 H new ATOM 500 N ALA A 37 0.488 -7.907 -7.098 1.00 0.00 N ATOM 501 CA ALA A 37 -0.489 -8.933 -6.755 1.00 0.00 C ATOM 502 C ALA A 37 -0.828 -8.894 -5.269 1.00 0.00 C ATOM 503 O ALA A 37 -1.993 -9.002 -4.885 1.00 0.00 O ATOM 504 CB ALA A 37 0.032 -10.309 -7.143 1.00 0.00 C ATOM 0 H ALA A 37 1.417 -8.266 -7.318 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.402 -8.731 -7.315 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.708 -11.065 -6.881 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.217 -10.339 -8.217 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.961 -10.510 -6.609 1.00 0.00 H new ATOM 510 N CYS A 38 0.196 -8.739 -4.437 1.00 0.00 N ATOM 511 CA CYS A 38 0.007 -8.687 -2.992 1.00 0.00 C ATOM 512 C CYS A 38 -0.970 -7.578 -2.611 1.00 0.00 C ATOM 513 O CYS A 38 -1.611 -7.635 -1.562 1.00 0.00 O ATOM 514 CB CYS A 38 1.348 -8.464 -2.290 1.00 0.00 C ATOM 515 SG CYS A 38 2.577 -9.771 -2.603 1.00 0.00 S ATOM 0 H CYS A 38 1.166 -8.647 -4.739 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.410 -9.641 -2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.760 -7.508 -2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.176 -8.391 -1.216 1.00 0.00 H new ATOM 0 HG CYS A 38 3.736 -9.395 -2.150 1.00 0.00 H new ATOM 520 N ILE A 39 -1.077 -6.570 -3.471 1.00 0.00 N ATOM 521 CA ILE A 39 -1.976 -5.450 -3.225 1.00 0.00 C ATOM 522 C ILE A 39 -3.395 -5.772 -3.683 1.00 0.00 C ATOM 523 O ILE A 39 -4.326 -5.811 -2.878 1.00 0.00 O ATOM 524 CB ILE A 39 -1.495 -4.174 -3.942 1.00 0.00 C ATOM 525 CG1 ILE A 39 -0.087 -3.800 -3.474 1.00 0.00 C ATOM 526 CG2 ILE A 39 -2.464 -3.029 -3.693 1.00 0.00 C ATOM 527 CD1 ILE A 39 0.597 -2.789 -4.367 1.00 0.00 C ATOM 0 H ILE A 39 -0.552 -6.507 -4.343 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.975 -5.276 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 39 -1.461 -4.368 -5.014 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.144 -3.399 -2.462 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.523 -4.702 -3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.110 -2.135 -4.206 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.450 -3.298 -4.071 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.527 -2.832 -2.623 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.590 -2.571 -3.975 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.686 -3.195 -5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.009 -1.872 -4.396 1.00 0.00 H new ATOM 539 N THR A 40 -3.553 -6.006 -4.982 1.00 0.00 N ATOM 540 CA THR A 40 -4.857 -6.326 -5.548 1.00 0.00 C ATOM 541 C THR A 40 -5.496 -7.505 -4.823 1.00 0.00 C ATOM 542 O THR A 40 -4.868 -8.141 -3.977 1.00 0.00 O ATOM 543 CB THR A 40 -4.753 -6.656 -7.049 1.00 0.00 C ATOM 544 OG1 THR A 40 -6.062 -6.759 -7.620 1.00 0.00 O ATOM 545 CG2 THR A 40 -3.996 -7.958 -7.266 1.00 0.00 C ATOM 0 H THR A 40 -2.793 -5.980 -5.662 1.00 0.00 H new ATOM 0 HA THR A 40 -5.482 -5.442 -5.421 1.00 0.00 H new ATOM 0 HB THR A 40 -4.206 -5.850 -7.538 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.987 -6.967 -8.575 1.00 0.00 H new ATOM 0 HG21 THR A 40 -3.935 -8.170 -8.333 1.00 0.00 H new ATOM 0 HG22 THR A 40 -2.990 -7.867 -6.857 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.520 -8.771 -6.764 1.00 0.00 H new ATOM 553 N VAL A 41 -6.749 -7.793 -5.161 1.00 0.00 N ATOM 554 CA VAL A 41 -7.473 -8.897 -4.543 1.00 0.00 C ATOM 555 C VAL A 41 -7.576 -10.086 -5.492 1.00 0.00 C ATOM 556 O VAL A 41 -7.933 -9.931 -6.660 1.00 0.00 O ATOM 557 CB VAL A 41 -8.890 -8.471 -4.116 1.00 0.00 C ATOM 558 CG1 VAL A 41 -9.582 -9.596 -3.360 1.00 0.00 C ATOM 559 CG2 VAL A 41 -8.834 -7.206 -3.273 1.00 0.00 C ATOM 0 H VAL A 41 -7.284 -7.277 -5.860 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.908 -9.190 -3.658 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.472 -8.257 -5.013 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.582 -9.276 -3.067 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.656 -10.474 -4.002 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.005 -9.845 -2.469 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.844 -6.919 -2.980 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.236 -7.390 -2.381 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.382 -6.402 -3.854 1.00 0.00 H new ATOM 735 N SER A 54 -8.244 -1.454 -1.353 1.00 0.00 N ATOM 736 CA SER A 54 -7.203 -2.043 -0.518 1.00 0.00 C ATOM 737 C SER A 54 -6.554 -0.984 0.368 1.00 0.00 C ATOM 738 O SER A 54 -6.977 0.172 0.384 1.00 0.00 O ATOM 739 CB SER A 54 -6.140 -2.716 -1.389 1.00 0.00 C ATOM 740 OG SER A 54 -5.464 -3.734 -0.672 1.00 0.00 O ATOM 0 HA SER A 54 -7.667 -2.794 0.122 1.00 0.00 H new ATOM 0 HB2 SER A 54 -6.608 -3.141 -2.277 1.00 0.00 H new ATOM 0 HB3 SER A 54 -5.422 -1.971 -1.733 1.00 0.00 H new ATOM 0 HG SER A 54 -5.088 -4.383 -1.302 1.00 0.00 H new ATOM 746 N SER A 55 -5.524 -1.388 1.105 1.00 0.00 N ATOM 747 CA SER A 55 -4.819 -0.476 1.998 1.00 0.00 C ATOM 748 C SER A 55 -3.405 -0.976 2.279 1.00 0.00 C ATOM 749 O SER A 55 -3.183 -2.173 2.464 1.00 0.00 O ATOM 750 CB SER A 55 -5.586 -0.318 3.312 1.00 0.00 C ATOM 751 OG SER A 55 -5.392 0.972 3.864 1.00 0.00 O ATOM 0 H SER A 55 -5.159 -2.341 1.101 1.00 0.00 H new ATOM 0 HA SER A 55 -4.752 0.494 1.506 1.00 0.00 H new ATOM 0 HB2 SER A 55 -6.649 -0.487 3.139 1.00 0.00 H new ATOM 0 HB3 SER A 55 -5.255 -1.075 4.023 1.00 0.00 H new ATOM 0 HG SER A 55 -5.894 1.048 4.702 1.00 0.00 H new ATOM 757 N CYS A 56 -2.452 -0.051 2.308 1.00 0.00 N ATOM 758 CA CYS A 56 -1.059 -0.395 2.566 1.00 0.00 C ATOM 759 C CYS A 56 -0.934 -1.258 3.819 1.00 0.00 C ATOM 760 O CYS A 56 -1.116 -0.791 4.944 1.00 0.00 O ATOM 761 CB CYS A 56 -0.218 0.873 2.721 1.00 0.00 C ATOM 762 SG CYS A 56 1.580 0.584 2.677 1.00 0.00 S ATOM 0 H CYS A 56 -2.619 0.944 2.156 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.689 -0.966 1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.482 1.571 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -0.475 1.353 3.665 1.00 0.00 H new ATOM 0 HG CYS A 56 2.192 1.696 2.397 1.00 0.00 H new ATOM 767 N PRO A 57 -0.617 -2.546 3.621 1.00 0.00 N ATOM 768 CA PRO A 57 -0.460 -3.500 4.723 1.00 0.00 C ATOM 769 C PRO A 57 0.784 -3.220 5.560 1.00 0.00 C ATOM 770 O PRO A 57 0.964 -3.795 6.634 1.00 0.00 O ATOM 771 CB PRO A 57 -0.332 -4.848 4.009 1.00 0.00 C ATOM 772 CG PRO A 57 0.195 -4.512 2.656 1.00 0.00 C ATOM 773 CD PRO A 57 -0.386 -3.170 2.308 1.00 0.00 C ATOM 0 HA PRO A 57 -1.292 -3.451 5.426 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.344 -5.516 4.543 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.295 -5.355 3.944 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.284 -4.477 2.659 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.098 -5.266 1.925 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.300 -2.581 1.699 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.312 -3.268 1.741 1.00 0.00 H new ATOM 781 N VAL A 58 1.640 -2.334 5.061 1.00 0.00 N ATOM 782 CA VAL A 58 2.866 -1.977 5.764 1.00 0.00 C ATOM 783 C VAL A 58 2.583 -1.006 6.904 1.00 0.00 C ATOM 784 O VAL A 58 2.944 -1.259 8.054 1.00 0.00 O ATOM 785 CB VAL A 58 3.896 -1.345 4.809 1.00 0.00 C ATOM 786 CG1 VAL A 58 5.204 -1.074 5.538 1.00 0.00 C ATOM 787 CG2 VAL A 58 4.124 -2.242 3.602 1.00 0.00 C ATOM 0 H VAL A 58 1.507 -1.851 4.173 1.00 0.00 H new ATOM 0 HA VAL A 58 3.278 -2.900 6.172 1.00 0.00 H new ATOM 0 HB VAL A 58 3.501 -0.393 4.455 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.920 -0.628 4.848 1.00 0.00 H new ATOM 0 HG12 VAL A 58 5.024 -0.389 6.367 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.607 -2.011 5.923 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.855 -1.780 2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.497 -3.211 3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.184 -2.379 3.068 1.00 0.00 H new ATOM 797 N CYS A 59 1.934 0.107 6.579 1.00 0.00 N ATOM 798 CA CYS A 59 1.602 1.118 7.575 1.00 0.00 C ATOM 799 C CYS A 59 0.097 1.367 7.616 1.00 0.00 C ATOM 800 O CYS A 59 -0.493 1.492 8.689 1.00 0.00 O ATOM 801 CB CYS A 59 2.338 2.425 7.272 1.00 0.00 C ATOM 802 SG CYS A 59 2.214 2.962 5.536 1.00 0.00 S ATOM 0 H CYS A 59 1.627 0.332 5.632 1.00 0.00 H new ATOM 0 HA CYS A 59 1.919 0.749 8.550 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.940 3.211 7.914 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.390 2.305 7.530 1.00 0.00 H new ATOM 0 HG CYS A 59 2.100 1.920 4.767 1.00 0.00 H new ATOM 807 N GLY A 60 -0.518 1.437 6.440 1.00 0.00 N ATOM 808 CA GLY A 60 -1.949 1.670 6.363 1.00 0.00 C ATOM 809 C GLY A 60 -2.284 3.104 6.001 1.00 0.00 C ATOM 810 O GLY A 60 -2.454 3.949 6.881 1.00 0.00 O ATOM 0 H GLY A 60 -0.051 1.337 5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.384 1.000 5.621 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.406 1.424 7.321 1.00 0.00 H new ATOM 814 N ILE A 61 -2.377 3.379 4.705 1.00 0.00 N ATOM 815 CA ILE A 61 -2.693 4.720 4.230 1.00 0.00 C ATOM 816 C ILE A 61 -3.483 4.670 2.926 1.00 0.00 C ATOM 817 O ILE A 61 -2.936 4.360 1.868 1.00 0.00 O ATOM 818 CB ILE A 61 -1.418 5.555 4.012 1.00 0.00 C ATOM 819 CG1 ILE A 61 -0.614 5.647 5.311 1.00 0.00 C ATOM 820 CG2 ILE A 61 -1.775 6.945 3.504 1.00 0.00 C ATOM 821 CD1 ILE A 61 0.666 6.441 5.174 1.00 0.00 C ATOM 0 H ILE A 61 -2.238 2.691 3.965 1.00 0.00 H new ATOM 0 HA ILE A 61 -3.300 5.193 5.002 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.803 5.062 3.260 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.235 6.104 6.082 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.373 4.640 5.652 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -0.863 7.523 3.355 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.310 6.860 2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -2.408 7.448 4.235 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.184 6.465 6.133 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.307 5.972 4.427 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.431 7.459 4.863 1.00 0.00 H new ATOM 833 N SER A 62 -4.774 4.978 3.010 1.00 0.00 N ATOM 834 CA SER A 62 -5.640 4.966 1.838 1.00 0.00 C ATOM 835 C SER A 62 -5.059 5.832 0.724 1.00 0.00 C ATOM 836 O SER A 62 -4.939 7.049 0.866 1.00 0.00 O ATOM 837 CB SER A 62 -7.040 5.462 2.207 1.00 0.00 C ATOM 838 OG SER A 62 -7.408 5.030 3.505 1.00 0.00 O ATOM 0 H SER A 62 -5.242 5.239 3.878 1.00 0.00 H new ATOM 0 HA SER A 62 -5.709 3.939 1.478 1.00 0.00 H new ATOM 0 HB2 SER A 62 -7.067 6.551 2.161 1.00 0.00 H new ATOM 0 HB3 SER A 62 -7.763 5.094 1.479 1.00 0.00 H new ATOM 0 HG SER A 62 -8.305 5.361 3.718 1.00 0.00 H new ATOM 844 N TYR A 63 -4.699 5.195 -0.385 1.00 0.00 N ATOM 845 CA TYR A 63 -4.128 5.904 -1.523 1.00 0.00 C ATOM 846 C TYR A 63 -4.927 5.629 -2.793 1.00 0.00 C ATOM 847 O TYR A 63 -5.214 4.478 -3.122 1.00 0.00 O ATOM 848 CB TYR A 63 -2.668 5.495 -1.726 1.00 0.00 C ATOM 849 CG TYR A 63 -2.499 4.060 -2.172 1.00 0.00 C ATOM 850 CD1 TYR A 63 -2.464 3.024 -1.247 1.00 0.00 C ATOM 851 CD2 TYR A 63 -2.374 3.740 -3.518 1.00 0.00 C ATOM 852 CE1 TYR A 63 -2.309 1.711 -1.650 1.00 0.00 C ATOM 853 CE2 TYR A 63 -2.219 2.431 -3.930 1.00 0.00 C ATOM 854 CZ TYR A 63 -2.187 1.420 -2.992 1.00 0.00 C ATOM 855 OH TYR A 63 -2.033 0.114 -3.398 1.00 0.00 O ATOM 0 H TYR A 63 -4.793 4.188 -0.520 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.172 6.972 -1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.214 6.153 -2.467 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.124 5.643 -0.793 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -2.560 3.248 -0.195 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.398 4.529 -4.255 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -2.284 0.918 -0.918 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.123 2.200 -4.981 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.963 0.081 -4.375 1.00 0.00 H new ATOM 865 N SER A 64 -5.281 6.695 -3.504 1.00 0.00 N ATOM 866 CA SER A 64 -6.049 6.570 -4.737 1.00 0.00 C ATOM 867 C SER A 64 -5.144 6.193 -5.906 1.00 0.00 C ATOM 868 O SER A 64 -4.066 6.763 -6.080 1.00 0.00 O ATOM 869 CB SER A 64 -6.778 7.880 -5.044 1.00 0.00 C ATOM 870 OG SER A 64 -7.964 7.995 -4.277 1.00 0.00 O ATOM 0 H SER A 64 -5.048 7.654 -3.247 1.00 0.00 H new ATOM 0 HA SER A 64 -6.784 5.777 -4.599 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.121 8.724 -4.832 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.022 7.924 -6.105 1.00 0.00 H new ATOM 0 HG SER A 64 -8.411 8.841 -4.490 1.00 0.00 H new