USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 479 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 30 CYS SG : rot -115:sc= -0.967 USER MOD Set 1.2: A 33 CYS SG : rot 138:sc= 1.23 USER MOD Set 1.3: A 35 GLN : amide:sc= -1.97! K(o=-4.7!,f=-4.2) USER MOD Set 1.4: A 63 CYS SG : rot 4:sc= -4.06! USER MOD Set 1.5: A 65 LYS NZ :NH3+ -148:sc= 1.08 (180deg=-0.517) USER MOD Set 2.1: A 58 ASN : amide:sc= 0.737 K(o=0.66,f=-0.091) USER MOD Set 2.2: A 60 TYR OH : rot 180:sc= -0.0723 USER MOD Set 3.1: A 24 HIS : no HD1:sc= -2.04 K(o=-1.9,f=-5.8!) USER MOD Set 3.2: A 43 TYR OH : rot -2:sc= 0.174 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= -0.0172 (180deg=-0.144) USER MOD Single : A 14 GLN : amide:sc= -2.01 K(o=-2,f=-8!) USER MOD Single : A 16 CYS SG : rot 65:sc= 0.954 USER MOD Single : A 17 THR OG1 : rot 73:sc= 0.067 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 161:sc= 0.139 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 159:sc= 0.478 (180deg=0.366) USER MOD Single : A 36 GLN : amide:sc= 0.217 K(o=0.22,f=-0.6) USER MOD Single : A 51 CYS SG : rot 180:sc= 0.0492 USER MOD Single : A 54 TYR OH : rot 9:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 156 N PRO A 9 63.837 3.067 -6.692 1.00 0.00 N ATOM 157 CA PRO A 9 65.049 3.746 -7.154 1.00 0.00 C ATOM 158 C PRO A 9 66.291 2.943 -6.868 1.00 0.00 C ATOM 159 O PRO A 9 66.243 1.743 -6.680 1.00 0.00 O ATOM 160 CB PRO A 9 65.106 4.960 -6.257 1.00 0.00 C ATOM 161 CG PRO A 9 64.434 4.560 -5.028 1.00 0.00 C ATOM 162 CD PRO A 9 63.380 3.590 -5.403 1.00 0.00 C ATOM 0 HA PRO A 9 65.015 3.935 -8.227 1.00 0.00 H new ATOM 0 HB2 PRO A 9 66.136 5.258 -6.063 1.00 0.00 H new ATOM 0 HB3 PRO A 9 64.609 5.813 -6.718 1.00 0.00 H new ATOM 0 HG2 PRO A 9 65.141 4.110 -4.331 1.00 0.00 H new ATOM 0 HG3 PRO A 9 64.000 5.425 -4.527 1.00 0.00 H new ATOM 0 HD2 PRO A 9 63.282 2.798 -4.661 1.00 0.00 H new ATOM 0 HD3 PRO A 9 62.405 4.070 -5.488 1.00 0.00 H new ATOM 170 N ARG A 10 67.405 3.606 -6.866 1.00 0.00 N ATOM 171 CA ARG A 10 68.611 3.028 -6.419 1.00 0.00 C ATOM 172 C ARG A 10 69.203 3.834 -5.293 1.00 0.00 C ATOM 173 O ARG A 10 70.156 3.390 -4.654 1.00 0.00 O ATOM 174 CB ARG A 10 69.591 2.881 -7.551 1.00 0.00 C ATOM 175 CG ARG A 10 69.231 1.795 -8.540 1.00 0.00 C ATOM 176 CD ARG A 10 69.175 0.424 -7.877 1.00 0.00 C ATOM 177 NE ARG A 10 68.894 -0.645 -8.838 1.00 0.00 N ATOM 178 CZ ARG A 10 69.178 -1.938 -8.648 1.00 0.00 C ATOM 179 NH1 ARG A 10 69.646 -2.360 -7.472 1.00 0.00 N ATOM 180 NH2 ARG A 10 68.968 -2.812 -9.623 1.00 0.00 N ATOM 0 H ARG A 10 67.492 4.573 -7.180 1.00 0.00 H new ATOM 0 HA ARG A 10 68.388 2.030 -6.040 1.00 0.00 H new ATOM 0 HB2 ARG A 10 69.663 3.831 -8.081 1.00 0.00 H new ATOM 0 HB3 ARG A 10 70.578 2.670 -7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 10 68.265 2.020 -8.992 1.00 0.00 H new ATOM 0 HG3 ARG A 10 69.964 1.780 -9.346 1.00 0.00 H new ATOM 0 HD2 ARG A 10 70.124 0.223 -7.381 1.00 0.00 H new ATOM 0 HD3 ARG A 10 68.406 0.427 -7.105 1.00 0.00 H new ATOM 0 HE ARG A 10 68.449 -0.384 -9.718 1.00 0.00 H new ATOM 0 HH11 ARG A 10 69.789 -1.695 -6.712 1.00 0.00 H new ATOM 0 HH12 ARG A 10 69.861 -3.347 -7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 10 68.590 -2.498 -10.517 1.00 0.00 H new ATOM 0 HH22 ARG A 10 69.184 -3.798 -9.479 1.00 0.00 H new ATOM 194 N LYS A 11 68.638 5.011 -5.021 1.00 0.00 N ATOM 195 CA LYS A 11 69.168 5.827 -3.970 1.00 0.00 C ATOM 196 C LYS A 11 68.234 5.815 -2.777 1.00 0.00 C ATOM 197 O LYS A 11 67.008 5.820 -2.941 1.00 0.00 O ATOM 198 CB LYS A 11 69.366 7.247 -4.438 1.00 0.00 C ATOM 199 CG LYS A 11 70.056 7.355 -5.781 1.00 0.00 C ATOM 200 CD LYS A 11 70.511 8.753 -6.024 1.00 0.00 C ATOM 201 CE LYS A 11 71.177 8.898 -7.387 1.00 0.00 C ATOM 202 NZ LYS A 11 72.401 8.065 -7.520 1.00 0.00 N ATOM 0 H LYS A 11 67.832 5.399 -5.511 1.00 0.00 H new ATOM 0 HA LYS A 11 70.135 5.416 -3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 11 68.395 7.739 -4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 11 69.952 7.787 -3.694 1.00 0.00 H new ATOM 0 HG2 LYS A 11 70.910 6.678 -5.813 1.00 0.00 H new ATOM 0 HG3 LYS A 11 69.374 7.046 -6.573 1.00 0.00 H new ATOM 0 HD2 LYS A 11 69.659 9.430 -5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 11 71.211 9.049 -5.243 1.00 0.00 H new ATOM 0 HE2 LYS A 11 70.467 8.619 -8.165 1.00 0.00 H new ATOM 0 HE3 LYS A 11 71.435 9.944 -7.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 72.896 8.314 -8.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 73.028 8.238 -6.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 72.136 7.060 -7.544 1.00 0.00 H new ATOM 216 N LEU A 12 68.802 5.816 -1.596 1.00 0.00 N ATOM 217 CA LEU A 12 68.054 5.803 -0.352 1.00 0.00 C ATOM 218 C LEU A 12 67.095 7.007 -0.171 1.00 0.00 C ATOM 219 O LEU A 12 65.904 6.796 0.087 1.00 0.00 O ATOM 220 CB LEU A 12 68.991 5.676 0.840 1.00 0.00 C ATOM 221 CG LEU A 12 68.345 5.866 2.198 1.00 0.00 C ATOM 222 CD1 LEU A 12 67.305 4.820 2.449 1.00 0.00 C ATOM 223 CD2 LEU A 12 69.357 5.800 3.270 1.00 0.00 C ATOM 0 H LEU A 12 69.813 5.826 -1.465 1.00 0.00 H new ATOM 0 HA LEU A 12 67.412 4.924 -0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 12 69.455 4.690 0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 12 69.791 6.408 0.731 1.00 0.00 H new ATOM 0 HG LEU A 12 67.874 6.849 2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 12 66.858 4.980 3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 12 66.532 4.884 1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 12 67.767 3.833 2.417 1.00 0.00 H new ATOM 0 HD21 LEU A 12 68.873 5.939 4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 12 69.849 4.828 3.247 1.00 0.00 H new ATOM 0 HD23 LEU A 12 70.098 6.585 3.120 1.00 0.00 H new ATOM 235 N PRO A 13 67.558 8.283 -0.314 1.00 0.00 N ATOM 236 CA PRO A 13 66.684 9.448 -0.085 1.00 0.00 C ATOM 237 C PRO A 13 65.554 9.480 -1.121 1.00 0.00 C ATOM 238 O PRO A 13 64.413 9.837 -0.835 1.00 0.00 O ATOM 239 CB PRO A 13 67.649 10.635 -0.237 1.00 0.00 C ATOM 240 CG PRO A 13 68.720 10.133 -1.139 1.00 0.00 C ATOM 241 CD PRO A 13 68.922 8.708 -0.742 1.00 0.00 C ATOM 0 HA PRO A 13 66.181 9.445 0.882 1.00 0.00 H new ATOM 0 HB2 PRO A 13 67.146 11.503 -0.663 1.00 0.00 H new ATOM 0 HB3 PRO A 13 68.054 10.943 0.727 1.00 0.00 H new ATOM 0 HG2 PRO A 13 68.425 10.213 -2.185 1.00 0.00 H new ATOM 0 HG3 PRO A 13 69.638 10.709 -1.021 1.00 0.00 H new ATOM 0 HD2 PRO A 13 69.290 8.106 -1.573 1.00 0.00 H new ATOM 0 HD3 PRO A 13 69.647 8.613 0.067 1.00 0.00 H new ATOM 249 N GLN A 14 65.900 9.025 -2.293 1.00 0.00 N ATOM 250 CA GLN A 14 65.031 8.928 -3.435 1.00 0.00 C ATOM 251 C GLN A 14 63.926 7.879 -3.163 1.00 0.00 C ATOM 252 O GLN A 14 62.774 8.059 -3.551 1.00 0.00 O ATOM 253 CB GLN A 14 65.917 8.514 -4.596 1.00 0.00 C ATOM 254 CG GLN A 14 65.329 8.582 -5.976 1.00 0.00 C ATOM 255 CD GLN A 14 66.306 8.015 -6.997 1.00 0.00 C ATOM 256 OE1 GLN A 14 67.090 7.122 -6.689 1.00 0.00 O ATOM 257 NE2 GLN A 14 66.293 8.522 -8.179 1.00 0.00 N ATOM 0 H GLN A 14 66.845 8.694 -2.488 1.00 0.00 H new ATOM 0 HA GLN A 14 64.526 9.869 -3.653 1.00 0.00 H new ATOM 0 HB2 GLN A 14 66.808 9.141 -4.579 1.00 0.00 H new ATOM 0 HB3 GLN A 14 66.245 7.489 -4.420 1.00 0.00 H new ATOM 0 HG2 GLN A 14 64.394 8.023 -6.008 1.00 0.00 H new ATOM 0 HG3 GLN A 14 65.091 9.616 -6.226 1.00 0.00 H new ATOM 0 HE21 GLN A 14 65.631 9.263 -8.409 1.00 0.00 H new ATOM 0 HE22 GLN A 14 66.945 8.183 -8.887 1.00 0.00 H new ATOM 266 N LEU A 15 64.294 6.798 -2.491 1.00 0.00 N ATOM 267 CA LEU A 15 63.365 5.766 -2.101 1.00 0.00 C ATOM 268 C LEU A 15 62.453 6.243 -1.010 1.00 0.00 C ATOM 269 O LEU A 15 61.274 5.926 -0.994 1.00 0.00 O ATOM 270 CB LEU A 15 64.130 4.582 -1.605 1.00 0.00 C ATOM 271 CG LEU A 15 63.312 3.439 -1.076 1.00 0.00 C ATOM 272 CD1 LEU A 15 62.404 2.860 -2.151 1.00 0.00 C ATOM 273 CD2 LEU A 15 64.235 2.409 -0.567 1.00 0.00 C ATOM 0 H LEU A 15 65.256 6.618 -2.202 1.00 0.00 H new ATOM 0 HA LEU A 15 62.762 5.500 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 15 64.752 4.210 -2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 15 64.804 4.915 -0.816 1.00 0.00 H new ATOM 0 HG LEU A 15 62.666 3.797 -0.274 1.00 0.00 H new ATOM 0 HD11 LEU A 15 61.827 2.035 -1.734 1.00 0.00 H new ATOM 0 HD12 LEU A 15 61.725 3.634 -2.509 1.00 0.00 H new ATOM 0 HD13 LEU A 15 63.009 2.496 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 15 63.662 1.568 -0.177 1.00 0.00 H new ATOM 0 HD22 LEU A 15 64.879 2.065 -1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 15 64.848 2.831 0.230 1.00 0.00 H new ATOM 285 N CYS A 16 63.003 6.983 -0.097 1.00 0.00 N ATOM 286 CA CYS A 16 62.222 7.540 0.989 1.00 0.00 C ATOM 287 C CYS A 16 61.110 8.429 0.423 1.00 0.00 C ATOM 288 O CYS A 16 60.001 8.449 0.944 1.00 0.00 O ATOM 289 CB CYS A 16 63.113 8.323 1.940 1.00 0.00 C ATOM 290 SG CYS A 16 64.431 7.349 2.699 1.00 0.00 S ATOM 0 H CYS A 16 63.994 7.222 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 16 61.765 6.727 1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 16 63.560 9.156 1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 16 62.494 8.752 2.728 1.00 0.00 H new ATOM 0 HG CYS A 16 65.260 6.950 1.780 1.00 0.00 H new ATOM 296 N THR A 17 61.425 9.122 -0.664 1.00 0.00 N ATOM 297 CA THR A 17 60.468 9.914 -1.412 1.00 0.00 C ATOM 298 C THR A 17 59.293 9.035 -1.877 1.00 0.00 C ATOM 299 O THR A 17 58.122 9.393 -1.730 1.00 0.00 O ATOM 300 CB THR A 17 61.194 10.532 -2.616 1.00 0.00 C ATOM 301 OG1 THR A 17 62.073 11.586 -2.182 1.00 0.00 O ATOM 302 CG2 THR A 17 60.257 10.983 -3.731 1.00 0.00 C ATOM 0 H THR A 17 62.368 9.147 -1.053 1.00 0.00 H new ATOM 0 HA THR A 17 60.060 10.704 -0.782 1.00 0.00 H new ATOM 0 HB THR A 17 61.796 9.741 -3.064 1.00 0.00 H new ATOM 0 HG1 THR A 17 62.855 11.197 -1.738 1.00 0.00 H new ATOM 0 HG21 THR A 17 60.841 11.409 -4.547 1.00 0.00 H new ATOM 0 HG22 THR A 17 59.690 10.127 -4.098 1.00 0.00 H new ATOM 0 HG23 THR A 17 59.569 11.736 -3.346 1.00 0.00 H new ATOM 310 N GLU A 18 59.636 7.874 -2.368 1.00 0.00 N ATOM 311 CA GLU A 18 58.705 6.903 -2.849 1.00 0.00 C ATOM 312 C GLU A 18 57.795 6.384 -1.751 1.00 0.00 C ATOM 313 O GLU A 18 56.565 6.386 -1.887 1.00 0.00 O ATOM 314 CB GLU A 18 59.479 5.825 -3.499 1.00 0.00 C ATOM 315 CG GLU A 18 60.074 6.299 -4.798 1.00 0.00 C ATOM 316 CD GLU A 18 59.023 6.766 -5.778 1.00 0.00 C ATOM 317 OE1 GLU A 18 58.321 5.931 -6.376 1.00 0.00 O ATOM 318 OE2 GLU A 18 58.902 7.980 -5.992 1.00 0.00 O ATOM 0 H GLU A 18 60.608 7.573 -2.444 1.00 0.00 H new ATOM 0 HA GLU A 18 58.032 7.361 -3.574 1.00 0.00 H new ATOM 0 HB2 GLU A 18 60.273 5.489 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 18 58.832 4.967 -3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 18 60.769 7.115 -4.599 1.00 0.00 H new ATOM 0 HG3 GLU A 18 60.651 5.490 -5.246 1.00 0.00 H new ATOM 325 N LEU A 19 58.393 5.957 -0.659 1.00 0.00 N ATOM 326 CA LEU A 19 57.679 5.573 0.528 1.00 0.00 C ATOM 327 C LEU A 19 57.036 6.746 1.241 1.00 0.00 C ATOM 328 O LEU A 19 56.381 6.544 2.266 1.00 0.00 O ATOM 329 CB LEU A 19 58.593 4.835 1.483 1.00 0.00 C ATOM 330 CG LEU A 19 58.909 3.388 1.125 1.00 0.00 C ATOM 331 CD1 LEU A 19 59.883 3.283 0.004 1.00 0.00 C ATOM 332 CD2 LEU A 19 59.372 2.623 2.322 1.00 0.00 C ATOM 0 H LEU A 19 59.406 5.868 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 19 56.875 4.915 0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 19 59.532 5.384 1.553 1.00 0.00 H new ATOM 0 HB3 LEU A 19 58.140 4.852 2.474 1.00 0.00 H new ATOM 0 HG LEU A 19 57.980 2.937 0.777 1.00 0.00 H new ATOM 0 HD11 LEU A 19 60.076 2.232 -0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 19 59.472 3.767 -0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 19 60.816 3.772 0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 19 59.590 1.594 2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 19 60.273 3.086 2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 19 58.591 2.630 3.083 1.00 0.00 H new ATOM 344 N GLN A 20 57.237 7.967 0.716 1.00 0.00 N ATOM 345 CA GLN A 20 56.589 9.174 1.225 1.00 0.00 C ATOM 346 C GLN A 20 56.973 9.419 2.676 1.00 0.00 C ATOM 347 O GLN A 20 56.214 9.995 3.449 1.00 0.00 O ATOM 348 CB GLN A 20 55.087 8.990 1.071 1.00 0.00 C ATOM 349 CG GLN A 20 54.652 8.875 -0.376 1.00 0.00 C ATOM 350 CD GLN A 20 53.291 8.266 -0.524 1.00 0.00 C ATOM 351 OE1 GLN A 20 52.275 8.961 -0.522 1.00 0.00 O ATOM 352 NE2 GLN A 20 53.253 6.968 -0.672 1.00 0.00 N ATOM 0 H GLN A 20 57.857 8.138 -0.076 1.00 0.00 H new ATOM 0 HA GLN A 20 56.914 10.049 0.663 1.00 0.00 H new ATOM 0 HB2 GLN A 20 54.779 8.094 1.610 1.00 0.00 H new ATOM 0 HB3 GLN A 20 54.574 9.833 1.534 1.00 0.00 H new ATOM 0 HG2 GLN A 20 54.654 9.865 -0.831 1.00 0.00 H new ATOM 0 HG3 GLN A 20 55.377 8.272 -0.922 1.00 0.00 H new ATOM 0 HE21 GLN A 20 54.119 6.429 -0.668 1.00 0.00 H new ATOM 0 HE22 GLN A 20 52.358 6.494 -0.792 1.00 0.00 H new ATOM 361 N THR A 21 58.164 9.032 3.014 1.00 0.00 N ATOM 362 CA THR A 21 58.639 9.120 4.353 1.00 0.00 C ATOM 363 C THR A 21 60.127 9.526 4.314 1.00 0.00 C ATOM 364 O THR A 21 60.614 9.987 3.279 1.00 0.00 O ATOM 365 CB THR A 21 58.423 7.742 5.083 1.00 0.00 C ATOM 366 OG1 THR A 21 58.626 7.886 6.493 1.00 0.00 O ATOM 367 CG2 THR A 21 59.373 6.663 4.560 1.00 0.00 C ATOM 0 H THR A 21 58.839 8.642 2.357 1.00 0.00 H new ATOM 0 HA THR A 21 58.087 9.874 4.915 1.00 0.00 H new ATOM 0 HB THR A 21 57.398 7.434 4.879 1.00 0.00 H new ATOM 0 HG1 THR A 21 58.204 7.136 6.962 1.00 0.00 H new ATOM 0 HG21 THR A 21 59.190 5.729 5.091 1.00 0.00 H new ATOM 0 HG22 THR A 21 59.203 6.514 3.494 1.00 0.00 H new ATOM 0 HG23 THR A 21 60.404 6.976 4.722 1.00 0.00 H new ATOM 375 N THR A 22 60.832 9.387 5.404 1.00 0.00 N ATOM 376 CA THR A 22 62.222 9.725 5.422 1.00 0.00 C ATOM 377 C THR A 22 63.024 8.550 5.990 1.00 0.00 C ATOM 378 O THR A 22 62.438 7.569 6.473 1.00 0.00 O ATOM 379 CB THR A 22 62.468 10.987 6.267 1.00 0.00 C ATOM 380 OG1 THR A 22 61.258 11.768 6.298 1.00 0.00 O ATOM 381 CG2 THR A 22 63.546 11.834 5.600 1.00 0.00 C ATOM 0 H THR A 22 60.463 9.041 6.290 1.00 0.00 H new ATOM 0 HA THR A 22 62.546 9.931 4.402 1.00 0.00 H new ATOM 0 HB THR A 22 62.773 10.698 7.273 1.00 0.00 H new ATOM 0 HG1 THR A 22 61.403 12.574 6.836 1.00 0.00 H new ATOM 0 HG21 THR A 22 63.725 12.730 6.195 1.00 0.00 H new ATOM 0 HG22 THR A 22 64.468 11.257 5.527 1.00 0.00 H new ATOM 0 HG23 THR A 22 63.217 12.121 4.601 1.00 0.00 H new ATOM 389 N ILE A 23 64.351 8.678 5.977 1.00 0.00 N ATOM 390 CA ILE A 23 65.309 7.659 6.433 1.00 0.00 C ATOM 391 C ILE A 23 65.028 7.216 7.870 1.00 0.00 C ATOM 392 O ILE A 23 65.280 6.089 8.291 1.00 0.00 O ATOM 393 CB ILE A 23 66.722 8.247 6.428 1.00 0.00 C ATOM 394 CG1 ILE A 23 66.976 8.924 5.103 1.00 0.00 C ATOM 395 CG2 ILE A 23 67.748 7.149 6.678 1.00 0.00 C ATOM 396 CD1 ILE A 23 68.413 9.243 4.806 1.00 0.00 C ATOM 0 H ILE A 23 64.809 9.523 5.637 1.00 0.00 H new ATOM 0 HA ILE A 23 65.214 6.809 5.757 1.00 0.00 H new ATOM 0 HB ILE A 23 66.813 8.984 7.226 1.00 0.00 H new ATOM 0 HG12 ILE A 23 66.592 8.284 4.308 1.00 0.00 H new ATOM 0 HG13 ILE A 23 66.402 9.850 5.072 1.00 0.00 H new ATOM 0 HG21 ILE A 23 68.750 7.579 6.672 1.00 0.00 H new ATOM 0 HG22 ILE A 23 67.557 6.686 7.646 1.00 0.00 H new ATOM 0 HG23 ILE A 23 67.672 6.395 5.894 1.00 0.00 H new ATOM 0 HD11 ILE A 23 68.484 9.727 3.832 1.00 0.00 H new ATOM 0 HD12 ILE A 23 68.803 9.912 5.573 1.00 0.00 H new ATOM 0 HD13 ILE A 23 68.996 8.322 4.797 1.00 0.00 H new ATOM 408 N HIS A 24 64.456 8.125 8.563 1.00 0.00 N ATOM 409 CA HIS A 24 64.246 8.102 9.977 1.00 0.00 C ATOM 410 C HIS A 24 63.098 7.162 10.319 1.00 0.00 C ATOM 411 O HIS A 24 62.954 6.728 11.465 1.00 0.00 O ATOM 412 CB HIS A 24 63.875 9.546 10.414 1.00 0.00 C ATOM 413 CG HIS A 24 64.648 10.626 9.688 1.00 0.00 C ATOM 414 ND1 HIS A 24 65.850 10.397 9.077 1.00 0.00 N ATOM 415 CD2 HIS A 24 64.272 11.842 9.313 1.00 0.00 C ATOM 416 CE1 HIS A 24 66.159 11.436 8.325 1.00 0.00 C ATOM 417 NE2 HIS A 24 65.229 12.373 8.436 1.00 0.00 N ATOM 0 H HIS A 24 64.091 8.974 8.132 1.00 0.00 H new ATOM 0 HA HIS A 24 65.143 7.754 10.489 1.00 0.00 H new ATOM 0 HB2 HIS A 24 62.809 9.702 10.248 1.00 0.00 H new ATOM 0 HB3 HIS A 24 64.049 9.647 11.485 1.00 0.00 H new ATOM 0 HD2 HIS A 24 63.371 12.344 9.633 1.00 0.00 H new ATOM 0 HE1 HIS A 24 67.042 11.512 7.708 1.00 0.00 H new ATOM 0 HE2 HIS A 24 65.213 13.286 7.981 1.00 0.00 H new ATOM 425 N ASP A 25 62.319 6.834 9.304 1.00 0.00 N ATOM 426 CA ASP A 25 61.090 6.074 9.471 1.00 0.00 C ATOM 427 C ASP A 25 61.052 4.851 8.551 1.00 0.00 C ATOM 428 O ASP A 25 60.386 3.853 8.853 1.00 0.00 O ATOM 429 CB ASP A 25 59.935 7.000 9.127 1.00 0.00 C ATOM 430 CG ASP A 25 58.562 6.398 9.331 1.00 0.00 C ATOM 431 OD1 ASP A 25 58.094 6.319 10.486 1.00 0.00 O ATOM 432 OD2 ASP A 25 57.913 6.023 8.326 1.00 0.00 O ATOM 0 H ASP A 25 62.520 7.087 8.337 1.00 0.00 H new ATOM 0 HA ASP A 25 61.025 5.712 10.497 1.00 0.00 H new ATOM 0 HB2 ASP A 25 60.016 7.901 9.735 1.00 0.00 H new ATOM 0 HB3 ASP A 25 60.031 7.308 8.086 1.00 0.00 H new ATOM 437 N ILE A 26 61.747 4.947 7.426 1.00 0.00 N ATOM 438 CA ILE A 26 61.779 3.897 6.409 1.00 0.00 C ATOM 439 C ILE A 26 62.332 2.577 6.918 1.00 0.00 C ATOM 440 O ILE A 26 63.310 2.536 7.682 1.00 0.00 O ATOM 441 CB ILE A 26 62.570 4.343 5.137 1.00 0.00 C ATOM 442 CG1 ILE A 26 62.610 3.222 4.088 1.00 0.00 C ATOM 443 CG2 ILE A 26 63.994 4.728 5.510 1.00 0.00 C ATOM 444 CD1 ILE A 26 63.156 3.631 2.750 1.00 0.00 C ATOM 0 H ILE A 26 62.311 5.763 7.188 1.00 0.00 H new ATOM 0 HA ILE A 26 60.735 3.732 6.142 1.00 0.00 H new ATOM 0 HB ILE A 26 62.055 5.204 4.712 1.00 0.00 H new ATOM 0 HG12 ILE A 26 63.214 2.402 4.476 1.00 0.00 H new ATOM 0 HG13 ILE A 26 61.600 2.836 3.950 1.00 0.00 H new ATOM 0 HG21 ILE A 26 64.534 5.037 4.615 1.00 0.00 H new ATOM 0 HG22 ILE A 26 63.973 5.552 6.223 1.00 0.00 H new ATOM 0 HG23 ILE A 26 64.497 3.872 5.960 1.00 0.00 H new ATOM 0 HD11 ILE A 26 63.145 2.775 2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 26 62.540 4.428 2.334 1.00 0.00 H new ATOM 0 HD13 ILE A 26 64.179 3.987 2.868 1.00 0.00 H new ATOM 456 N ILE A 27 61.676 1.519 6.522 1.00 0.00 N ATOM 457 CA ILE A 27 62.133 0.221 6.786 1.00 0.00 C ATOM 458 C ILE A 27 62.877 -0.286 5.615 1.00 0.00 C ATOM 459 O ILE A 27 62.312 -0.552 4.553 1.00 0.00 O ATOM 460 CB ILE A 27 61.010 -0.733 7.203 1.00 0.00 C ATOM 461 CG1 ILE A 27 60.414 -0.306 8.549 1.00 0.00 C ATOM 462 CG2 ILE A 27 61.501 -2.173 7.248 1.00 0.00 C ATOM 463 CD1 ILE A 27 61.365 -0.424 9.731 1.00 0.00 C ATOM 0 H ILE A 27 60.800 1.557 6.001 1.00 0.00 H new ATOM 0 HA ILE A 27 62.805 0.269 7.643 1.00 0.00 H new ATOM 0 HB ILE A 27 60.222 -0.680 6.452 1.00 0.00 H new ATOM 0 HG12 ILE A 27 60.079 0.728 8.471 1.00 0.00 H new ATOM 0 HG13 ILE A 27 59.531 -0.913 8.749 1.00 0.00 H new ATOM 0 HG21 ILE A 27 60.682 -2.827 7.547 1.00 0.00 H new ATOM 0 HG22 ILE A 27 61.858 -2.467 6.261 1.00 0.00 H new ATOM 0 HG23 ILE A 27 62.315 -2.258 7.968 1.00 0.00 H new ATOM 0 HD11 ILE A 27 60.858 -0.101 10.640 1.00 0.00 H new ATOM 0 HD12 ILE A 27 61.681 -1.461 9.841 1.00 0.00 H new ATOM 0 HD13 ILE A 27 62.238 0.205 9.560 1.00 0.00 H new ATOM 475 N LEU A 28 64.142 -0.366 5.800 1.00 0.00 N ATOM 476 CA LEU A 28 64.989 -0.850 4.812 1.00 0.00 C ATOM 477 C LEU A 28 65.728 -1.983 5.364 1.00 0.00 C ATOM 478 O LEU A 28 66.311 -1.851 6.468 1.00 0.00 O ATOM 479 CB LEU A 28 65.949 0.209 4.393 1.00 0.00 C ATOM 480 CG LEU A 28 66.005 0.353 2.916 1.00 0.00 C ATOM 481 CD1 LEU A 28 64.590 0.549 2.438 1.00 0.00 C ATOM 482 CD2 LEU A 28 66.859 1.517 2.538 1.00 0.00 C ATOM 0 H LEU A 28 64.612 -0.089 6.662 1.00 0.00 H new ATOM 0 HA LEU A 28 64.407 -1.156 3.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 65.658 1.160 4.840 1.00 0.00 H new ATOM 0 HB3 LEU A 28 66.942 -0.031 4.772 1.00 0.00 H new ATOM 0 HG LEU A 28 66.445 -0.531 2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 28 64.584 0.660 1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 28 63.988 -0.316 2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 28 64.172 1.445 2.896 1.00 0.00 H new ATOM 0 HD21 LEU A 28 66.890 1.609 1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 28 66.443 2.428 2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 28 67.869 1.366 2.918 1.00 0.00 H new ATOM 494 N GLU A 29 65.752 -3.100 4.707 1.00 0.00 N ATOM 495 CA GLU A 29 66.492 -4.172 5.388 1.00 0.00 C ATOM 496 C GLU A 29 67.648 -4.665 4.647 1.00 0.00 C ATOM 497 O GLU A 29 68.017 -4.064 3.716 1.00 0.00 O ATOM 498 CB GLU A 29 65.644 -5.282 5.899 1.00 0.00 C ATOM 499 CG GLU A 29 64.666 -5.819 5.013 1.00 0.00 C ATOM 500 CD GLU A 29 63.742 -6.820 5.655 1.00 0.00 C ATOM 501 OE1 GLU A 29 63.038 -6.473 6.638 1.00 0.00 O ATOM 502 OE2 GLU A 29 63.674 -7.971 5.190 1.00 0.00 O ATOM 0 H GLU A 29 65.328 -3.306 3.802 1.00 0.00 H new ATOM 0 HA GLU A 29 66.888 -3.672 6.272 1.00 0.00 H new ATOM 0 HB2 GLU A 29 66.302 -6.094 6.207 1.00 0.00 H new ATOM 0 HB3 GLU A 29 65.131 -4.930 6.794 1.00 0.00 H new ATOM 0 HG2 GLU A 29 64.072 -5.001 4.605 1.00 0.00 H new ATOM 0 HG3 GLU A 29 65.173 -6.294 4.173 1.00 0.00 H new ATOM 509 N CYS A 30 68.349 -5.621 5.182 1.00 0.00 N ATOM 510 CA CYS A 30 69.264 -6.322 4.434 1.00 0.00 C ATOM 511 C CYS A 30 68.582 -7.184 3.437 1.00 0.00 C ATOM 512 O CYS A 30 67.685 -7.979 3.741 1.00 0.00 O ATOM 513 CB CYS A 30 70.077 -7.204 5.270 1.00 0.00 C ATOM 514 SG CYS A 30 71.062 -6.399 6.483 1.00 0.00 S ATOM 0 H CYS A 30 68.278 -5.913 6.157 1.00 0.00 H new ATOM 0 HA CYS A 30 69.892 -5.578 3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 30 69.416 -7.910 5.773 1.00 0.00 H new ATOM 0 HB3 CYS A 30 70.732 -7.787 4.623 1.00 0.00 H new ATOM 0 HG CYS A 30 72.320 -6.579 6.210 1.00 0.00 H new ATOM 519 N VAL A 31 69.053 -7.047 2.299 1.00 0.00 N ATOM 520 CA VAL A 31 68.699 -7.842 1.163 1.00 0.00 C ATOM 521 C VAL A 31 69.259 -9.268 1.381 1.00 0.00 C ATOM 522 O VAL A 31 68.627 -10.274 1.082 1.00 0.00 O ATOM 523 CB VAL A 31 69.291 -7.115 -0.114 1.00 0.00 C ATOM 524 CG1 VAL A 31 70.537 -6.408 0.208 1.00 0.00 C ATOM 525 CG2 VAL A 31 69.586 -8.005 -1.255 1.00 0.00 C ATOM 0 H VAL A 31 69.750 -6.335 2.081 1.00 0.00 H new ATOM 0 HA VAL A 31 67.623 -7.944 1.022 1.00 0.00 H new ATOM 0 HB VAL A 31 68.496 -6.431 -0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 31 70.920 -5.919 -0.688 1.00 0.00 H new ATOM 0 HG12 VAL A 31 70.342 -5.659 0.975 1.00 0.00 H new ATOM 0 HG13 VAL A 31 71.275 -7.121 0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 31 69.987 -7.417 -2.081 1.00 0.00 H new ATOM 0 HG22 VAL A 31 70.319 -8.753 -0.953 1.00 0.00 H new ATOM 0 HG23 VAL A 31 68.670 -8.503 -1.575 1.00 0.00 H new ATOM 535 N TYR A 32 70.381 -9.303 2.030 1.00 0.00 N ATOM 536 CA TYR A 32 71.152 -10.503 2.250 1.00 0.00 C ATOM 537 C TYR A 32 70.927 -11.146 3.664 1.00 0.00 C ATOM 538 O TYR A 32 70.665 -12.339 3.764 1.00 0.00 O ATOM 539 CB TYR A 32 72.624 -10.169 2.056 1.00 0.00 C ATOM 540 CG TYR A 32 72.875 -9.392 0.780 1.00 0.00 C ATOM 541 CD1 TYR A 32 72.398 -9.856 -0.446 1.00 0.00 C ATOM 542 CD2 TYR A 32 73.551 -8.168 0.811 1.00 0.00 C ATOM 543 CE1 TYR A 32 72.599 -9.148 -1.584 1.00 0.00 C ATOM 544 CE2 TYR A 32 73.767 -7.429 -0.339 1.00 0.00 C ATOM 545 CZ TYR A 32 73.286 -7.930 -1.549 1.00 0.00 C ATOM 546 OH TYR A 32 73.494 -7.229 -2.711 1.00 0.00 O ATOM 0 H TYR A 32 70.807 -8.471 2.439 1.00 0.00 H new ATOM 0 HA TYR A 32 70.816 -11.248 1.529 1.00 0.00 H new ATOM 0 HB2 TYR A 32 72.978 -9.588 2.908 1.00 0.00 H new ATOM 0 HB3 TYR A 32 73.204 -11.092 2.037 1.00 0.00 H new ATOM 0 HD1 TYR A 32 71.861 -10.792 -0.489 1.00 0.00 H new ATOM 0 HD2 TYR A 32 73.913 -7.790 1.756 1.00 0.00 H new ATOM 0 HE1 TYR A 32 72.226 -9.527 -2.524 1.00 0.00 H new ATOM 0 HE2 TYR A 32 74.295 -6.488 -0.301 1.00 0.00 H new ATOM 0 HH TYR A 32 73.985 -6.405 -2.512 1.00 0.00 H new ATOM 556 N CYS A 33 70.982 -10.336 4.747 1.00 0.00 N ATOM 557 CA CYS A 33 70.895 -10.857 6.144 1.00 0.00 C ATOM 558 C CYS A 33 69.436 -11.018 6.563 1.00 0.00 C ATOM 559 O CYS A 33 69.134 -11.632 7.593 1.00 0.00 O ATOM 560 CB CYS A 33 71.539 -9.890 7.164 1.00 0.00 C ATOM 561 SG CYS A 33 73.248 -9.348 6.874 1.00 0.00 S ATOM 0 H CYS A 33 71.086 -9.323 4.688 1.00 0.00 H new ATOM 0 HA CYS A 33 71.423 -11.811 6.145 1.00 0.00 H new ATOM 0 HB2 CYS A 33 70.913 -9.000 7.220 1.00 0.00 H new ATOM 0 HB3 CYS A 33 71.503 -10.367 8.143 1.00 0.00 H new ATOM 0 HG CYS A 33 73.351 -8.078 7.134 1.00 0.00 H new ATOM 566 N LYS A 34 68.558 -10.456 5.748 1.00 0.00 N ATOM 567 CA LYS A 34 67.120 -10.390 5.945 1.00 0.00 C ATOM 568 C LYS A 34 66.704 -9.626 7.230 1.00 0.00 C ATOM 569 O LYS A 34 65.558 -9.753 7.699 1.00 0.00 O ATOM 570 CB LYS A 34 66.530 -11.779 5.933 1.00 0.00 C ATOM 571 CG LYS A 34 67.072 -12.663 4.827 1.00 0.00 C ATOM 572 CD LYS A 34 66.879 -12.081 3.453 1.00 0.00 C ATOM 573 CE LYS A 34 67.268 -13.103 2.406 1.00 0.00 C ATOM 574 NZ LYS A 34 67.096 -12.595 1.043 1.00 0.00 N ATOM 0 H LYS A 34 68.848 -10.007 4.879 1.00 0.00 H new ATOM 0 HA LYS A 34 66.718 -9.814 5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 34 66.724 -12.255 6.894 1.00 0.00 H new ATOM 0 HB3 LYS A 34 65.448 -11.703 5.828 1.00 0.00 H new ATOM 0 HG2 LYS A 34 68.135 -12.834 4.996 1.00 0.00 H new ATOM 0 HG3 LYS A 34 66.581 -13.635 4.875 1.00 0.00 H new ATOM 0 HD2 LYS A 34 65.839 -11.784 3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 34 67.485 -11.182 3.340 1.00 0.00 H new ATOM 0 HE2 LYS A 34 68.308 -13.394 2.554 1.00 0.00 H new ATOM 0 HE3 LYS A 34 66.664 -14.001 2.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 67.683 -13.151 0.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 66.097 -12.676 0.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 67.386 -11.597 1.005 1.00 0.00 H new ATOM 588 N GLN A 35 67.599 -8.831 7.781 1.00 0.00 N ATOM 589 CA GLN A 35 67.324 -8.089 8.931 1.00 0.00 C ATOM 590 C GLN A 35 67.379 -6.618 8.670 1.00 0.00 C ATOM 591 O GLN A 35 68.179 -6.152 7.889 1.00 0.00 O ATOM 592 CB GLN A 35 68.258 -8.455 9.988 1.00 0.00 C ATOM 593 CG GLN A 35 69.699 -8.441 9.638 1.00 0.00 C ATOM 594 CD GLN A 35 70.529 -8.858 10.811 1.00 0.00 C ATOM 595 OE1 GLN A 35 71.696 -8.469 10.953 1.00 0.00 O ATOM 596 NE2 GLN A 35 69.931 -9.632 11.683 1.00 0.00 N ATOM 0 H GLN A 35 68.542 -8.701 7.415 1.00 0.00 H new ATOM 0 HA GLN A 35 66.308 -8.323 9.248 1.00 0.00 H new ATOM 0 HB2 GLN A 35 68.105 -7.776 10.827 1.00 0.00 H new ATOM 0 HB3 GLN A 35 68.002 -9.456 10.337 1.00 0.00 H new ATOM 0 HG2 GLN A 35 69.882 -9.112 8.799 1.00 0.00 H new ATOM 0 HG3 GLN A 35 69.991 -7.442 9.316 1.00 0.00 H new ATOM 0 HE21 GLN A 35 68.968 -9.929 11.526 1.00 0.00 H new ATOM 0 HE22 GLN A 35 70.429 -9.938 12.519 1.00 0.00 H new ATOM 605 N GLN A 36 66.516 -5.907 9.299 1.00 0.00 N ATOM 606 CA GLN A 36 66.407 -4.520 9.184 1.00 0.00 C ATOM 607 C GLN A 36 67.603 -3.833 9.740 1.00 0.00 C ATOM 608 O GLN A 36 68.076 -4.154 10.847 1.00 0.00 O ATOM 609 CB GLN A 36 65.118 -4.101 9.828 1.00 0.00 C ATOM 610 CG GLN A 36 63.939 -4.400 8.933 1.00 0.00 C ATOM 611 CD GLN A 36 62.601 -4.437 9.621 1.00 0.00 C ATOM 612 OE1 GLN A 36 62.374 -3.780 10.629 1.00 0.00 O ATOM 613 NE2 GLN A 36 61.701 -5.195 9.055 1.00 0.00 N ATOM 0 H GLN A 36 65.834 -6.311 9.941 1.00 0.00 H new ATOM 0 HA GLN A 36 66.379 -4.221 8.136 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.997 -4.621 10.779 1.00 0.00 H new ATOM 0 HB3 GLN A 36 65.149 -3.034 10.049 1.00 0.00 H new ATOM 0 HG2 GLN A 36 63.903 -3.648 8.145 1.00 0.00 H new ATOM 0 HG3 GLN A 36 64.107 -5.362 8.449 1.00 0.00 H new ATOM 0 HE21 GLN A 36 61.935 -5.725 8.216 1.00 0.00 H new ATOM 0 HE22 GLN A 36 60.764 -5.257 9.452 1.00 0.00 H new ATOM 622 N LEU A 37 68.117 -2.933 8.951 1.00 0.00 N ATOM 623 CA LEU A 37 69.290 -2.195 9.282 1.00 0.00 C ATOM 624 C LEU A 37 69.161 -1.387 10.533 1.00 0.00 C ATOM 625 O LEU A 37 68.060 -0.919 10.906 1.00 0.00 O ATOM 626 CB LEU A 37 69.711 -1.272 8.153 1.00 0.00 C ATOM 627 CG LEU A 37 70.732 -1.802 7.164 1.00 0.00 C ATOM 628 CD1 LEU A 37 70.169 -2.919 6.319 1.00 0.00 C ATOM 629 CD2 LEU A 37 71.275 -0.673 6.316 1.00 0.00 C ATOM 0 H LEU A 37 67.720 -2.691 8.043 1.00 0.00 H new ATOM 0 HA LEU A 37 70.052 -2.956 9.450 1.00 0.00 H new ATOM 0 HB2 LEU A 37 68.817 -0.991 7.596 1.00 0.00 H new ATOM 0 HB3 LEU A 37 70.112 -0.360 8.595 1.00 0.00 H new ATOM 0 HG LEU A 37 71.560 -2.231 7.729 1.00 0.00 H new ATOM 0 HD11 LEU A 37 70.932 -3.270 5.624 1.00 0.00 H new ATOM 0 HD12 LEU A 37 69.859 -3.742 6.963 1.00 0.00 H new ATOM 0 HD13 LEU A 37 69.309 -2.553 5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 37 72.007 -1.067 5.611 1.00 0.00 H new ATOM 0 HD22 LEU A 37 70.458 -0.204 5.767 1.00 0.00 H new ATOM 0 HD23 LEU A 37 71.752 0.067 6.958 1.00 0.00 H new ATOM 641 N LEU A 38 70.286 -1.253 11.188 1.00 0.00 N ATOM 642 CA LEU A 38 70.466 -0.390 12.287 1.00 0.00 C ATOM 643 C LEU A 38 70.241 0.984 11.704 1.00 0.00 C ATOM 644 O LEU A 38 70.794 1.253 10.637 1.00 0.00 O ATOM 645 CB LEU A 38 71.922 -0.523 12.679 1.00 0.00 C ATOM 646 CG LEU A 38 72.274 -0.473 14.140 1.00 0.00 C ATOM 647 CD1 LEU A 38 73.756 -0.719 14.287 1.00 0.00 C ATOM 648 CD2 LEU A 38 71.874 0.841 14.788 1.00 0.00 C ATOM 0 H LEU A 38 71.129 -1.774 10.945 1.00 0.00 H new ATOM 0 HA LEU A 38 69.820 -0.588 13.142 1.00 0.00 H new ATOM 0 HB2 LEU A 38 72.288 -1.469 12.281 1.00 0.00 H new ATOM 0 HB3 LEU A 38 72.476 0.270 12.176 1.00 0.00 H new ATOM 0 HG LEU A 38 71.712 -1.249 14.659 1.00 0.00 H new ATOM 0 HD11 LEU A 38 74.027 -0.686 15.342 1.00 0.00 H new ATOM 0 HD12 LEU A 38 74.004 -1.699 13.879 1.00 0.00 H new ATOM 0 HD13 LEU A 38 74.308 0.050 13.746 1.00 0.00 H new ATOM 0 HD21 LEU A 38 72.150 0.826 15.842 1.00 0.00 H new ATOM 0 HD22 LEU A 38 72.388 1.663 14.290 1.00 0.00 H new ATOM 0 HD23 LEU A 38 70.797 0.978 14.697 1.00 0.00 H new ATOM 660 N ARG A 39 69.429 1.833 12.327 1.00 0.00 N ATOM 661 CA ARG A 39 69.117 3.142 11.730 1.00 0.00 C ATOM 662 C ARG A 39 70.399 3.940 11.419 1.00 0.00 C ATOM 663 O ARG A 39 70.443 4.717 10.474 1.00 0.00 O ATOM 664 CB ARG A 39 68.097 3.939 12.559 1.00 0.00 C ATOM 665 CG ARG A 39 67.576 5.172 11.834 1.00 0.00 C ATOM 666 CD ARG A 39 66.360 5.788 12.517 1.00 0.00 C ATOM 667 NE ARG A 39 66.627 6.306 13.863 1.00 0.00 N ATOM 668 CZ ARG A 39 65.777 7.081 14.570 1.00 0.00 C ATOM 669 NH1 ARG A 39 64.568 7.391 14.076 1.00 0.00 N ATOM 670 NH2 ARG A 39 66.127 7.521 15.773 1.00 0.00 N ATOM 0 H ARG A 39 68.980 1.651 13.225 1.00 0.00 H new ATOM 0 HA ARG A 39 68.628 2.953 10.774 1.00 0.00 H new ATOM 0 HB2 ARG A 39 67.258 3.291 12.813 1.00 0.00 H new ATOM 0 HB3 ARG A 39 68.559 4.244 13.498 1.00 0.00 H new ATOM 0 HG2 ARG A 39 68.370 5.916 11.775 1.00 0.00 H new ATOM 0 HG3 ARG A 39 67.315 4.903 10.810 1.00 0.00 H new ATOM 0 HD2 ARG A 39 65.980 6.599 11.896 1.00 0.00 H new ATOM 0 HD3 ARG A 39 65.572 5.037 12.578 1.00 0.00 H new ATOM 0 HE ARG A 39 67.518 6.063 14.296 1.00 0.00 H new ATOM 0 HH11 ARG A 39 64.286 7.041 13.161 1.00 0.00 H new ATOM 0 HH12 ARG A 39 63.931 7.977 14.616 1.00 0.00 H new ATOM 0 HH21 ARG A 39 67.037 7.273 16.162 1.00 0.00 H new ATOM 0 HH22 ARG A 39 65.486 8.107 16.308 1.00 0.00 H new ATOM 684 N ARG A 40 71.443 3.660 12.190 1.00 0.00 N ATOM 685 CA ARG A 40 72.780 4.161 11.992 1.00 0.00 C ATOM 686 C ARG A 40 73.256 3.846 10.567 1.00 0.00 C ATOM 687 O ARG A 40 73.561 4.751 9.796 1.00 0.00 O ATOM 688 CB ARG A 40 73.621 3.388 12.999 1.00 0.00 C ATOM 689 CG ARG A 40 75.119 3.450 12.900 1.00 0.00 C ATOM 690 CD ARG A 40 75.648 4.834 13.058 1.00 0.00 C ATOM 691 NE ARG A 40 75.891 5.483 11.769 1.00 0.00 N ATOM 692 CZ ARG A 40 76.124 6.778 11.608 1.00 0.00 C ATOM 693 NH1 ARG A 40 75.847 7.634 12.588 1.00 0.00 N ATOM 694 NH2 ARG A 40 76.592 7.220 10.458 1.00 0.00 N ATOM 0 H ARG A 40 71.368 3.050 13.004 1.00 0.00 H new ATOM 0 HA ARG A 40 72.846 5.241 12.124 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.343 3.735 13.994 1.00 0.00 H new ATOM 0 HB3 ARG A 40 73.330 2.339 12.934 1.00 0.00 H new ATOM 0 HG2 ARG A 40 75.557 2.808 13.665 1.00 0.00 H new ATOM 0 HG3 ARG A 40 75.432 3.054 11.934 1.00 0.00 H new ATOM 0 HD2 ARG A 40 74.939 5.429 13.634 1.00 0.00 H new ATOM 0 HD3 ARG A 40 76.576 4.803 13.628 1.00 0.00 H new ATOM 0 HE ARG A 40 75.880 4.897 10.934 1.00 0.00 H new ATOM 0 HH11 ARG A 40 75.454 7.294 13.466 1.00 0.00 H new ATOM 0 HH12 ARG A 40 76.027 8.630 12.461 1.00 0.00 H new ATOM 0 HH21 ARG A 40 76.773 6.566 9.696 1.00 0.00 H new ATOM 0 HH22 ARG A 40 76.773 8.216 10.330 1.00 0.00 H new ATOM 708 N GLU A 41 73.168 2.569 10.205 1.00 0.00 N ATOM 709 CA GLU A 41 73.615 2.067 8.912 1.00 0.00 C ATOM 710 C GLU A 41 72.708 2.566 7.811 1.00 0.00 C ATOM 711 O GLU A 41 73.134 2.761 6.660 1.00 0.00 O ATOM 712 CB GLU A 41 73.629 0.540 8.932 1.00 0.00 C ATOM 713 CG GLU A 41 74.698 -0.073 9.816 1.00 0.00 C ATOM 714 CD GLU A 41 76.130 0.310 9.420 1.00 0.00 C ATOM 715 OE1 GLU A 41 76.474 0.298 8.213 1.00 0.00 O ATOM 716 OE2 GLU A 41 76.943 0.579 10.328 1.00 0.00 O ATOM 0 H GLU A 41 72.779 1.846 10.810 1.00 0.00 H new ATOM 0 HA GLU A 41 74.624 2.432 8.719 1.00 0.00 H new ATOM 0 HB2 GLU A 41 72.654 0.186 9.266 1.00 0.00 H new ATOM 0 HB3 GLU A 41 73.768 0.178 7.913 1.00 0.00 H new ATOM 0 HG2 GLU A 41 74.523 0.234 10.847 1.00 0.00 H new ATOM 0 HG3 GLU A 41 74.602 -1.158 9.786 1.00 0.00 H new ATOM 723 N VAL A 42 71.450 2.775 8.163 1.00 0.00 N ATOM 724 CA VAL A 42 70.492 3.321 7.226 1.00 0.00 C ATOM 725 C VAL A 42 70.907 4.766 6.893 1.00 0.00 C ATOM 726 O VAL A 42 70.913 5.149 5.743 1.00 0.00 O ATOM 727 CB VAL A 42 69.017 3.293 7.746 1.00 0.00 C ATOM 728 CG1 VAL A 42 68.055 3.480 6.594 1.00 0.00 C ATOM 729 CG2 VAL A 42 68.695 1.989 8.426 1.00 0.00 C ATOM 0 H VAL A 42 71.073 2.574 9.089 1.00 0.00 H new ATOM 0 HA VAL A 42 70.505 2.689 6.338 1.00 0.00 H new ATOM 0 HB VAL A 42 68.913 4.105 8.466 1.00 0.00 H new ATOM 0 HG11 VAL A 42 67.031 3.459 6.968 1.00 0.00 H new ATOM 0 HG12 VAL A 42 68.246 4.439 6.113 1.00 0.00 H new ATOM 0 HG13 VAL A 42 68.194 2.677 5.870 1.00 0.00 H new ATOM 0 HG21 VAL A 42 67.662 2.006 8.774 1.00 0.00 H new ATOM 0 HG22 VAL A 42 68.827 1.169 7.721 1.00 0.00 H new ATOM 0 HG23 VAL A 42 69.362 1.847 9.276 1.00 0.00 H new ATOM 739 N TYR A 43 71.304 5.556 7.910 1.00 0.00 N ATOM 740 CA TYR A 43 71.822 6.908 7.645 1.00 0.00 C ATOM 741 C TYR A 43 73.043 6.850 6.816 1.00 0.00 C ATOM 742 O TYR A 43 73.166 7.596 5.844 1.00 0.00 O ATOM 743 CB TYR A 43 72.120 7.707 8.909 1.00 0.00 C ATOM 744 CG TYR A 43 70.890 8.044 9.650 1.00 0.00 C ATOM 745 CD1 TYR A 43 69.865 8.693 9.010 1.00 0.00 C ATOM 746 CD2 TYR A 43 70.725 7.684 10.968 1.00 0.00 C ATOM 747 CE1 TYR A 43 68.705 8.973 9.645 1.00 0.00 C ATOM 748 CE2 TYR A 43 69.560 7.968 11.627 1.00 0.00 C ATOM 749 CZ TYR A 43 68.540 8.615 10.950 1.00 0.00 C ATOM 750 OH TYR A 43 67.348 8.888 11.574 1.00 0.00 O ATOM 0 H TYR A 43 71.277 5.290 8.894 1.00 0.00 H new ATOM 0 HA TYR A 43 71.024 7.425 7.112 1.00 0.00 H new ATOM 0 HB2 TYR A 43 72.786 7.132 9.553 1.00 0.00 H new ATOM 0 HB3 TYR A 43 72.646 8.624 8.643 1.00 0.00 H new ATOM 0 HD1 TYR A 43 69.987 8.986 7.978 1.00 0.00 H new ATOM 0 HD2 TYR A 43 71.522 7.173 11.487 1.00 0.00 H new ATOM 0 HE1 TYR A 43 67.910 9.480 9.119 1.00 0.00 H new ATOM 0 HE2 TYR A 43 69.437 7.691 12.664 1.00 0.00 H new ATOM 0 HH TYR A 43 66.756 9.363 10.955 1.00 0.00 H new ATOM 760 N ASP A 44 73.930 5.937 7.166 1.00 0.00 N ATOM 761 CA ASP A 44 75.175 5.739 6.482 1.00 0.00 C ATOM 762 C ASP A 44 74.987 5.540 5.034 1.00 0.00 C ATOM 763 O ASP A 44 75.778 5.979 4.248 1.00 0.00 O ATOM 764 CB ASP A 44 75.893 4.542 7.002 1.00 0.00 C ATOM 765 CG ASP A 44 76.552 4.780 8.344 1.00 0.00 C ATOM 766 OD1 ASP A 44 77.442 5.656 8.417 1.00 0.00 O ATOM 767 OD2 ASP A 44 76.208 4.149 9.339 1.00 0.00 O ATOM 0 H ASP A 44 73.793 5.303 7.953 1.00 0.00 H new ATOM 0 HA ASP A 44 75.756 6.644 6.659 1.00 0.00 H new ATOM 0 HB2 ASP A 44 75.189 3.714 7.091 1.00 0.00 H new ATOM 0 HB3 ASP A 44 76.652 4.239 6.280 1.00 0.00 H new ATOM 772 N PHE A 45 73.945 4.878 4.692 1.00 0.00 N ATOM 773 CA PHE A 45 73.650 4.557 3.347 1.00 0.00 C ATOM 774 C PHE A 45 73.559 5.833 2.473 1.00 0.00 C ATOM 775 O PHE A 45 74.181 5.907 1.415 1.00 0.00 O ATOM 776 CB PHE A 45 72.367 3.804 3.323 1.00 0.00 C ATOM 777 CG PHE A 45 72.308 2.801 2.277 1.00 0.00 C ATOM 778 CD1 PHE A 45 72.880 1.554 2.464 1.00 0.00 C ATOM 779 CD2 PHE A 45 71.652 3.070 1.111 1.00 0.00 C ATOM 780 CE1 PHE A 45 72.766 0.615 1.471 1.00 0.00 C ATOM 781 CE2 PHE A 45 71.555 2.147 0.135 1.00 0.00 C ATOM 782 CZ PHE A 45 72.101 0.919 0.302 1.00 0.00 C ATOM 0 H PHE A 45 73.254 4.535 5.359 1.00 0.00 H new ATOM 0 HA PHE A 45 74.450 3.945 2.930 1.00 0.00 H new ATOM 0 HB2 PHE A 45 72.220 3.320 4.289 1.00 0.00 H new ATOM 0 HB3 PHE A 45 71.544 4.506 3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 45 73.408 1.324 3.378 1.00 0.00 H new ATOM 0 HD2 PHE A 45 71.202 4.041 0.968 1.00 0.00 H new ATOM 0 HE1 PHE A 45 73.198 -0.366 1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 45 71.040 2.387 -0.784 1.00 0.00 H new ATOM 0 HZ PHE A 45 72.016 0.179 -0.480 1.00 0.00 H new ATOM 792 N ALA A 46 72.806 6.830 2.943 1.00 0.00 N ATOM 793 CA ALA A 46 72.672 8.107 2.223 1.00 0.00 C ATOM 794 C ALA A 46 73.790 9.073 2.570 1.00 0.00 C ATOM 795 O ALA A 46 74.080 9.998 1.810 1.00 0.00 O ATOM 796 CB ALA A 46 71.331 8.756 2.474 1.00 0.00 C ATOM 0 H ALA A 46 72.280 6.782 3.815 1.00 0.00 H new ATOM 0 HA ALA A 46 72.744 7.869 1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 46 71.273 9.696 1.925 1.00 0.00 H new ATOM 0 HB2 ALA A 46 70.536 8.090 2.139 1.00 0.00 H new ATOM 0 HB3 ALA A 46 71.215 8.951 3.540 1.00 0.00 H new ATOM 802 N ARG A 47 74.378 8.888 3.735 1.00 0.00 N ATOM 803 CA ARG A 47 75.503 9.695 4.164 1.00 0.00 C ATOM 804 C ARG A 47 76.730 9.352 3.329 1.00 0.00 C ATOM 805 O ARG A 47 77.602 10.188 3.088 1.00 0.00 O ATOM 806 CB ARG A 47 75.750 9.512 5.668 1.00 0.00 C ATOM 807 CG ARG A 47 75.075 10.549 6.577 1.00 0.00 C ATOM 808 CD ARG A 47 73.565 10.606 6.408 1.00 0.00 C ATOM 809 NE ARG A 47 72.924 11.388 7.474 1.00 0.00 N ATOM 810 CZ ARG A 47 71.664 11.866 7.436 1.00 0.00 C ATOM 811 NH1 ARG A 47 70.947 11.802 6.311 1.00 0.00 N ATOM 812 NH2 ARG A 47 71.141 12.440 8.516 1.00 0.00 N ATOM 0 H ARG A 47 74.091 8.177 4.408 1.00 0.00 H new ATOM 0 HA ARG A 47 75.280 10.750 4.005 1.00 0.00 H new ATOM 0 HB2 ARG A 47 75.404 8.520 5.958 1.00 0.00 H new ATOM 0 HB3 ARG A 47 76.825 9.540 5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 47 75.309 10.318 7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 47 75.494 11.533 6.367 1.00 0.00 H new ATOM 0 HD2 ARG A 47 73.324 11.046 5.440 1.00 0.00 H new ATOM 0 HD3 ARG A 47 73.161 9.594 6.407 1.00 0.00 H new ATOM 0 HE ARG A 47 73.476 11.585 8.309 1.00 0.00 H new ATOM 0 HH11 ARG A 47 71.352 11.389 5.471 1.00 0.00 H new ATOM 0 HH12 ARG A 47 69.994 12.166 6.292 1.00 0.00 H new ATOM 0 HH21 ARG A 47 71.693 12.518 9.370 1.00 0.00 H new ATOM 0 HH22 ARG A 47 70.188 12.803 8.490 1.00 0.00 H new ATOM 826 N ARG A 48 76.770 8.129 2.884 1.00 0.00 N ATOM 827 CA ARG A 48 77.764 7.662 1.959 1.00 0.00 C ATOM 828 C ARG A 48 77.077 7.586 0.591 1.00 0.00 C ATOM 829 O ARG A 48 76.066 8.274 0.360 1.00 0.00 O ATOM 830 CB ARG A 48 78.190 6.275 2.359 1.00 0.00 C ATOM 831 CG ARG A 48 78.775 6.132 3.731 1.00 0.00 C ATOM 832 CD ARG A 48 79.018 4.656 4.081 1.00 0.00 C ATOM 833 NE ARG A 48 77.793 3.833 4.282 1.00 0.00 N ATOM 834 CZ ARG A 48 77.743 2.729 5.106 1.00 0.00 C ATOM 835 NH1 ARG A 48 78.821 2.363 5.784 1.00 0.00 N ATOM 836 NH2 ARG A 48 76.603 2.027 5.269 1.00 0.00 N ATOM 0 H ARG A 48 76.098 7.413 3.160 1.00 0.00 H new ATOM 0 HA ARG A 48 78.635 8.318 1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 48 77.325 5.616 2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 48 78.924 5.920 1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 48 79.715 6.681 3.787 1.00 0.00 H new ATOM 0 HG3 ARG A 48 78.102 6.576 4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 48 79.611 4.205 3.285 1.00 0.00 H new ATOM 0 HD3 ARG A 48 79.618 4.611 4.990 1.00 0.00 H new ATOM 0 HE ARG A 48 76.945 4.101 3.783 1.00 0.00 H new ATOM 0 HH11 ARG A 48 79.685 2.898 5.696 1.00 0.00 H new ATOM 0 HH12 ARG A 48 78.787 1.547 6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 48 75.755 2.310 4.778 1.00 0.00 H new ATOM 0 HH22 ARG A 48 76.589 1.213 5.884 1.00 0.00 H new ATOM 850 N ASP A 49 77.583 6.784 -0.314 1.00 0.00 N ATOM 851 CA ASP A 49 76.868 6.585 -1.565 1.00 0.00 C ATOM 852 C ASP A 49 76.824 5.138 -1.977 1.00 0.00 C ATOM 853 O ASP A 49 77.667 4.650 -2.734 1.00 0.00 O ATOM 854 CB ASP A 49 77.319 7.482 -2.711 1.00 0.00 C ATOM 855 CG ASP A 49 76.419 7.303 -3.918 1.00 0.00 C ATOM 856 OD1 ASP A 49 75.192 7.518 -3.793 1.00 0.00 O ATOM 857 OD2 ASP A 49 76.908 6.908 -5.002 1.00 0.00 O ATOM 0 H ASP A 49 78.459 6.270 -0.221 1.00 0.00 H new ATOM 0 HA ASP A 49 75.849 6.902 -1.342 1.00 0.00 H new ATOM 0 HB2 ASP A 49 77.304 8.524 -2.391 1.00 0.00 H new ATOM 0 HB3 ASP A 49 78.348 7.246 -2.981 1.00 0.00 H new ATOM 862 N LEU A 50 75.894 4.444 -1.399 1.00 0.00 N ATOM 863 CA LEU A 50 75.654 3.062 -1.668 1.00 0.00 C ATOM 864 C LEU A 50 74.392 2.971 -2.481 1.00 0.00 C ATOM 865 O LEU A 50 73.549 3.897 -2.442 1.00 0.00 O ATOM 866 CB LEU A 50 75.489 2.260 -0.343 1.00 0.00 C ATOM 867 CG LEU A 50 76.676 2.305 0.645 1.00 0.00 C ATOM 868 CD1 LEU A 50 76.842 3.640 1.226 1.00 0.00 C ATOM 869 CD2 LEU A 50 76.576 1.303 1.758 1.00 0.00 C ATOM 0 H LEU A 50 75.260 4.838 -0.704 1.00 0.00 H new ATOM 0 HA LEU A 50 76.498 2.636 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 50 74.603 2.631 0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 50 75.297 1.218 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 50 77.547 2.046 0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 50 77.686 3.634 1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 50 77.028 4.362 0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 50 75.936 3.918 1.764 1.00 0.00 H new ATOM 0 HD21 LEU A 50 77.445 1.395 2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 50 75.669 1.488 2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 50 76.541 0.297 1.340 1.00 0.00 H new ATOM 881 N CYS A 51 74.249 1.922 -3.214 1.00 0.00 N ATOM 882 CA CYS A 51 73.079 1.737 -4.010 1.00 0.00 C ATOM 883 C CYS A 51 72.181 0.723 -3.354 1.00 0.00 C ATOM 884 O CYS A 51 72.659 -0.192 -2.660 1.00 0.00 O ATOM 885 CB CYS A 51 73.458 1.311 -5.423 1.00 0.00 C ATOM 886 SG CYS A 51 74.512 -0.153 -5.504 1.00 0.00 S ATOM 0 H CYS A 51 74.934 1.170 -3.281 1.00 0.00 H new ATOM 0 HA CYS A 51 72.539 2.681 -4.086 1.00 0.00 H new ATOM 0 HB2 CYS A 51 72.546 1.119 -5.988 1.00 0.00 H new ATOM 0 HB3 CYS A 51 73.969 2.139 -5.914 1.00 0.00 H new ATOM 0 HG CYS A 51 74.773 -0.431 -6.747 1.00 0.00 H new ATOM 892 N ILE A 52 70.907 0.894 -3.531 1.00 0.00 N ATOM 893 CA ILE A 52 69.959 0.000 -2.964 1.00 0.00 C ATOM 894 C ILE A 52 69.827 -1.222 -3.778 1.00 0.00 C ATOM 895 O ILE A 52 69.809 -1.190 -5.015 1.00 0.00 O ATOM 896 CB ILE A 52 68.610 0.671 -2.717 1.00 0.00 C ATOM 897 CG1 ILE A 52 68.836 1.602 -1.592 1.00 0.00 C ATOM 898 CG2 ILE A 52 67.481 -0.332 -2.391 1.00 0.00 C ATOM 899 CD1 ILE A 52 67.638 2.170 -1.048 1.00 0.00 C ATOM 0 H ILE A 52 70.501 1.657 -4.072 1.00 0.00 H new ATOM 0 HA ILE A 52 70.338 -0.297 -1.986 1.00 0.00 H new ATOM 0 HB ILE A 52 68.270 1.181 -3.618 1.00 0.00 H new ATOM 0 HG12 ILE A 52 69.366 1.074 -0.800 1.00 0.00 H new ATOM 0 HG13 ILE A 52 69.487 2.409 -1.928 1.00 0.00 H new ATOM 0 HG21 ILE A 52 66.549 0.210 -2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 52 67.356 -1.023 -3.225 1.00 0.00 H new ATOM 0 HG23 ILE A 52 67.739 -0.891 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 52 67.893 2.841 -0.228 1.00 0.00 H new ATOM 0 HD12 ILE A 52 67.115 2.729 -1.824 1.00 0.00 H new ATOM 0 HD13 ILE A 52 66.993 1.373 -0.678 1.00 0.00 H new ATOM 911 N VAL A 53 69.740 -2.269 -3.082 1.00 0.00 N ATOM 912 CA VAL A 53 69.725 -3.563 -3.599 1.00 0.00 C ATOM 913 C VAL A 53 68.424 -4.237 -3.268 1.00 0.00 C ATOM 914 O VAL A 53 68.010 -4.348 -2.117 1.00 0.00 O ATOM 915 CB VAL A 53 70.927 -4.352 -3.070 1.00 0.00 C ATOM 916 CG1 VAL A 53 72.161 -4.048 -3.916 1.00 0.00 C ATOM 917 CG2 VAL A 53 71.197 -3.914 -1.642 1.00 0.00 C ATOM 0 H VAL A 53 69.673 -2.245 -2.065 1.00 0.00 H new ATOM 0 HA VAL A 53 69.807 -3.522 -4.685 1.00 0.00 H new ATOM 0 HB VAL A 53 70.712 -5.420 -3.114 1.00 0.00 H new ATOM 0 HG11 VAL A 53 73.012 -4.612 -3.534 1.00 0.00 H new ATOM 0 HG12 VAL A 53 71.972 -4.333 -4.951 1.00 0.00 H new ATOM 0 HG13 VAL A 53 72.382 -2.982 -3.868 1.00 0.00 H new ATOM 0 HG21 VAL A 53 72.050 -4.465 -1.248 1.00 0.00 H new ATOM 0 HG22 VAL A 53 71.415 -2.846 -1.624 1.00 0.00 H new ATOM 0 HG23 VAL A 53 70.320 -4.115 -1.028 1.00 0.00 H new ATOM 927 N TYR A 54 67.767 -4.601 -4.277 1.00 0.00 N ATOM 928 CA TYR A 54 66.524 -5.241 -4.206 1.00 0.00 C ATOM 929 C TYR A 54 66.722 -6.677 -4.253 1.00 0.00 C ATOM 930 O TYR A 54 67.233 -7.221 -5.232 1.00 0.00 O ATOM 931 CB TYR A 54 65.649 -4.772 -5.357 1.00 0.00 C ATOM 932 CG TYR A 54 65.433 -3.310 -5.264 1.00 0.00 C ATOM 933 CD1 TYR A 54 66.359 -2.406 -5.770 1.00 0.00 C ATOM 934 CD2 TYR A 54 64.359 -2.826 -4.589 1.00 0.00 C ATOM 935 CE1 TYR A 54 66.194 -1.068 -5.580 1.00 0.00 C ATOM 936 CE2 TYR A 54 64.187 -1.512 -4.422 1.00 0.00 C ATOM 937 CZ TYR A 54 65.100 -0.630 -4.904 1.00 0.00 C ATOM 938 OH TYR A 54 64.923 0.702 -4.683 1.00 0.00 O ATOM 0 H TYR A 54 68.094 -4.456 -5.232 1.00 0.00 H new ATOM 0 HA TYR A 54 66.024 -4.991 -3.270 1.00 0.00 H new ATOM 0 HB2 TYR A 54 66.121 -5.019 -6.308 1.00 0.00 H new ATOM 0 HB3 TYR A 54 64.691 -5.292 -5.332 1.00 0.00 H new ATOM 0 HD1 TYR A 54 67.216 -2.768 -6.318 1.00 0.00 H new ATOM 0 HD2 TYR A 54 63.633 -3.514 -4.181 1.00 0.00 H new ATOM 0 HE1 TYR A 54 66.921 -0.366 -5.961 1.00 0.00 H new ATOM 0 HE2 TYR A 54 63.315 -1.148 -3.899 1.00 0.00 H new ATOM 0 HH TYR A 54 65.589 1.209 -5.192 1.00 0.00 H new ATOM 948 N ARG A 55 66.365 -7.296 -3.190 1.00 0.00 N ATOM 949 CA ARG A 55 66.452 -8.725 -3.158 1.00 0.00 C ATOM 950 C ARG A 55 65.125 -9.152 -3.683 1.00 0.00 C ATOM 951 O ARG A 55 64.102 -8.722 -3.111 1.00 0.00 O ATOM 952 CB ARG A 55 66.636 -9.308 -1.742 1.00 0.00 C ATOM 953 CG ARG A 55 67.634 -10.516 -1.677 1.00 0.00 C ATOM 954 CD ARG A 55 67.087 -11.726 -2.419 1.00 0.00 C ATOM 955 NE ARG A 55 68.097 -12.758 -2.657 1.00 0.00 N ATOM 956 CZ ARG A 55 67.836 -14.033 -3.003 1.00 0.00 C ATOM 957 NH1 ARG A 55 66.587 -14.494 -2.994 1.00 0.00 N ATOM 958 NH2 ARG A 55 68.830 -14.841 -3.321 1.00 0.00 N ATOM 0 H ARG A 55 66.015 -6.855 -2.340 1.00 0.00 H new ATOM 0 HA ARG A 55 67.317 -9.072 -3.723 1.00 0.00 H new ATOM 0 HB2 ARG A 55 66.991 -8.520 -1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 55 65.666 -9.630 -1.363 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.591 -10.224 -2.110 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.822 -10.779 -0.636 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.265 -12.155 -1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 55 66.674 -11.403 -3.375 1.00 0.00 H new ATOM 0 HE ARG A 55 69.076 -12.490 -2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.819 -13.880 -2.724 1.00 0.00 H new ATOM 0 HH12 ARG A 55 66.398 -15.461 -3.258 1.00 0.00 H new ATOM 0 HH21 ARG A 55 69.791 -14.499 -3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 55 68.637 -15.808 -3.584 1.00 0.00 H new ATOM 972 N ASP A 56 65.104 -9.879 -4.793 1.00 0.00 N ATOM 973 CA ASP A 56 63.844 -10.323 -5.451 1.00 0.00 C ATOM 974 C ASP A 56 63.134 -9.147 -6.139 1.00 0.00 C ATOM 975 O ASP A 56 62.985 -9.126 -7.358 1.00 0.00 O ATOM 976 CB ASP A 56 62.905 -11.034 -4.463 1.00 0.00 C ATOM 977 CG ASP A 56 61.560 -11.363 -5.050 1.00 0.00 C ATOM 978 OD1 ASP A 56 61.486 -12.170 -5.982 1.00 0.00 O ATOM 979 OD2 ASP A 56 60.542 -10.847 -4.548 1.00 0.00 O ATOM 0 H ASP A 56 65.949 -10.186 -5.275 1.00 0.00 H new ATOM 0 HA ASP A 56 64.117 -11.047 -6.218 1.00 0.00 H new ATOM 0 HB2 ASP A 56 63.379 -11.954 -4.121 1.00 0.00 H new ATOM 0 HB3 ASP A 56 62.766 -10.402 -3.586 1.00 0.00 H new ATOM 984 N GLY A 57 62.724 -8.186 -5.364 1.00 0.00 N ATOM 985 CA GLY A 57 62.125 -6.997 -5.887 1.00 0.00 C ATOM 986 C GLY A 57 61.674 -6.100 -4.778 1.00 0.00 C ATOM 987 O GLY A 57 60.675 -5.397 -4.887 1.00 0.00 O ATOM 0 H GLY A 57 62.797 -8.207 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 57 62.841 -6.471 -6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 57 61.276 -7.259 -6.518 1.00 0.00 H new ATOM 991 N ASN A 58 62.413 -6.117 -3.694 1.00 0.00 N ATOM 992 CA ASN A 58 62.023 -5.380 -2.515 1.00 0.00 C ATOM 993 C ASN A 58 63.224 -4.608 -2.061 1.00 0.00 C ATOM 994 O ASN A 58 64.338 -5.078 -2.253 1.00 0.00 O ATOM 995 CB ASN A 58 61.603 -6.345 -1.419 1.00 0.00 C ATOM 996 CG ASN A 58 60.790 -7.527 -1.904 1.00 0.00 C ATOM 997 OD1 ASN A 58 59.576 -7.480 -1.979 1.00 0.00 O ATOM 998 ND2 ASN A 58 61.482 -8.600 -2.245 1.00 0.00 N ATOM 0 H ASN A 58 63.288 -6.633 -3.604 1.00 0.00 H new ATOM 0 HA ASN A 58 61.186 -4.717 -2.734 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.496 -6.716 -0.916 1.00 0.00 H new ATOM 0 HB3 ASN A 58 61.021 -5.800 -0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 58 60.999 -9.431 -2.587 1.00 0.00 H new ATOM 0 HD22 ASN A 58 62.499 -8.597 -2.167 1.00 0.00 H new ATOM 1005 N PRO A 59 63.042 -3.413 -1.497 1.00 0.00 N ATOM 1006 CA PRO A 59 64.152 -2.533 -1.172 1.00 0.00 C ATOM 1007 C PRO A 59 64.912 -2.806 0.145 1.00 0.00 C ATOM 1008 O PRO A 59 64.409 -2.772 1.387 1.00 0.00 O ATOM 1009 CB PRO A 59 63.540 -1.123 -1.245 1.00 0.00 C ATOM 1010 CG PRO A 59 62.097 -1.353 -1.670 1.00 0.00 C ATOM 1011 CD PRO A 59 61.776 -2.739 -1.224 1.00 0.00 C ATOM 0 HA PRO A 59 64.966 -2.696 -1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 59 63.594 -0.617 -0.281 1.00 0.00 H new ATOM 0 HB3 PRO A 59 64.070 -0.497 -1.963 1.00 0.00 H new ATOM 0 HG2 PRO A 59 61.429 -0.626 -1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 59 61.983 -1.250 -2.749 1.00 0.00 H new ATOM 0 HD2 PRO A 59 61.504 -2.781 -0.169 1.00 0.00 H new ATOM 0 HD3 PRO A 59 60.948 -3.172 -1.784 1.00 0.00 H new ATOM 1019 N TYR A 60 66.134 -3.027 -0.060 1.00 0.00 N ATOM 1020 CA TYR A 60 66.906 -3.313 0.978 1.00 0.00 C ATOM 1021 C TYR A 60 68.169 -2.580 0.853 1.00 0.00 C ATOM 1022 O TYR A 60 68.675 -2.306 -0.241 1.00 0.00 O ATOM 1023 CB TYR A 60 67.116 -4.803 1.152 1.00 0.00 C ATOM 1024 CG TYR A 60 65.903 -5.670 1.061 1.00 0.00 C ATOM 1025 CD1 TYR A 60 65.006 -5.699 2.055 1.00 0.00 C ATOM 1026 CD2 TYR A 60 65.696 -6.470 -0.013 1.00 0.00 C ATOM 1027 CE1 TYR A 60 63.904 -6.524 2.010 1.00 0.00 C ATOM 1028 CE2 TYR A 60 64.594 -7.294 -0.089 1.00 0.00 C ATOM 1029 CZ TYR A 60 63.703 -7.313 0.947 1.00 0.00 C ATOM 1030 OH TYR A 60 62.609 -8.154 0.922 1.00 0.00 O ATOM 0 H TYR A 60 66.597 -3.007 -0.969 1.00 0.00 H new ATOM 0 HA TYR A 60 66.402 -2.990 1.889 1.00 0.00 H new ATOM 0 HB2 TYR A 60 67.829 -5.136 0.397 1.00 0.00 H new ATOM 0 HB3 TYR A 60 67.580 -4.969 2.124 1.00 0.00 H new ATOM 0 HD1 TYR A 60 65.150 -5.060 2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 60 66.408 -6.462 -0.825 1.00 0.00 H new ATOM 0 HE1 TYR A 60 63.203 -6.534 2.831 1.00 0.00 H new ATOM 0 HE2 TYR A 60 64.436 -7.917 -0.957 1.00 0.00 H new ATOM 0 HH TYR A 60 62.604 -8.659 0.082 1.00 0.00 H new ATOM 1040 N ALA A 61 68.602 -2.205 1.937 1.00 0.00 N ATOM 1041 CA ALA A 61 69.774 -1.539 2.122 1.00 0.00 C ATOM 1042 C ALA A 61 70.875 -2.572 2.294 1.00 0.00 C ATOM 1043 O ALA A 61 70.660 -3.778 2.105 1.00 0.00 O ATOM 1044 CB ALA A 61 69.608 -0.784 3.374 1.00 0.00 C ATOM 0 H ALA A 61 68.099 -2.370 2.809 1.00 0.00 H new ATOM 0 HA ALA A 61 70.025 -0.880 1.291 1.00 0.00 H new ATOM 0 HB1 ALA A 61 70.518 -0.223 3.584 1.00 0.00 H new ATOM 0 HB2 ALA A 61 68.771 -0.093 3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 61 69.412 -1.476 4.193 1.00 0.00 H new ATOM 1050 N VAL A 62 72.002 -2.126 2.679 1.00 0.00 N ATOM 1051 CA VAL A 62 73.129 -2.961 2.896 1.00 0.00 C ATOM 1052 C VAL A 62 73.720 -2.550 4.221 1.00 0.00 C ATOM 1053 O VAL A 62 74.183 -1.405 4.367 1.00 0.00 O ATOM 1054 CB VAL A 62 74.165 -2.771 1.725 1.00 0.00 C ATOM 1055 CG1 VAL A 62 75.516 -3.293 2.011 1.00 0.00 C ATOM 1056 CG2 VAL A 62 73.640 -3.313 0.439 1.00 0.00 C ATOM 0 H VAL A 62 72.181 -1.138 2.860 1.00 0.00 H new ATOM 0 HA VAL A 62 72.854 -4.016 2.915 1.00 0.00 H new ATOM 0 HB VAL A 62 74.287 -1.692 1.629 1.00 0.00 H new ATOM 0 HG11 VAL A 62 76.163 -3.120 1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 62 75.926 -2.783 2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 62 75.458 -4.363 2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 62 74.380 -3.165 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 62 73.436 -4.378 0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 62 72.720 -2.793 0.173 1.00 0.00 H new ATOM 1066 N CYS A 63 73.599 -3.424 5.213 1.00 0.00 N ATOM 1067 CA CYS A 63 74.180 -3.155 6.513 1.00 0.00 C ATOM 1068 C CYS A 63 75.725 -3.224 6.490 1.00 0.00 C ATOM 1069 O CYS A 63 76.355 -3.430 5.451 1.00 0.00 O ATOM 1070 CB CYS A 63 73.670 -4.170 7.511 1.00 0.00 C ATOM 1071 SG CYS A 63 74.472 -5.797 7.382 1.00 0.00 S ATOM 0 H CYS A 63 73.108 -4.315 5.139 1.00 0.00 H new ATOM 0 HA CYS A 63 73.888 -2.144 6.796 1.00 0.00 H new ATOM 0 HB2 CYS A 63 73.819 -3.781 8.518 1.00 0.00 H new ATOM 0 HB3 CYS A 63 72.596 -4.293 7.373 1.00 0.00 H new ATOM 0 HG CYS A 63 75.406 -5.750 6.479 1.00 0.00 H new ATOM 1076 N ASP A 64 76.290 -3.123 7.672 1.00 0.00 N ATOM 1077 CA ASP A 64 77.729 -3.205 7.900 1.00 0.00 C ATOM 1078 C ASP A 64 78.247 -4.600 7.564 1.00 0.00 C ATOM 1079 O ASP A 64 79.331 -4.762 6.979 1.00 0.00 O ATOM 1080 CB ASP A 64 78.015 -2.913 9.359 1.00 0.00 C ATOM 1081 CG ASP A 64 79.483 -2.934 9.682 1.00 0.00 C ATOM 1082 OD1 ASP A 64 80.186 -1.923 9.418 1.00 0.00 O ATOM 1083 OD2 ASP A 64 79.963 -3.950 10.229 1.00 0.00 O ATOM 0 H ASP A 64 75.754 -2.978 8.528 1.00 0.00 H new ATOM 0 HA ASP A 64 78.229 -2.478 7.260 1.00 0.00 H new ATOM 0 HB2 ASP A 64 77.605 -1.936 9.616 1.00 0.00 H new ATOM 0 HB3 ASP A 64 77.501 -3.647 9.979 1.00 0.00 H new ATOM 1088 N LYS A 65 77.451 -5.594 7.920 1.00 0.00 N ATOM 1089 CA LYS A 65 77.759 -6.994 7.667 1.00 0.00 C ATOM 1090 C LYS A 65 77.765 -7.217 6.172 1.00 0.00 C ATOM 1091 O LYS A 65 78.708 -7.784 5.622 1.00 0.00 O ATOM 1092 CB LYS A 65 76.680 -7.886 8.255 1.00 0.00 C ATOM 1093 CG LYS A 65 76.419 -7.751 9.738 1.00 0.00 C ATOM 1094 CD LYS A 65 75.091 -8.418 10.068 1.00 0.00 C ATOM 1095 CE LYS A 65 75.088 -9.912 9.764 1.00 0.00 C ATOM 1096 NZ LYS A 65 73.720 -10.463 9.758 1.00 0.00 N ATOM 0 H LYS A 65 76.562 -5.451 8.399 1.00 0.00 H new ATOM 0 HA LYS A 65 78.723 -7.232 8.116 1.00 0.00 H new ATOM 0 HB2 LYS A 65 75.748 -7.686 7.726 1.00 0.00 H new ATOM 0 HB3 LYS A 65 76.947 -8.923 8.050 1.00 0.00 H new ATOM 0 HG2 LYS A 65 77.225 -8.215 10.306 1.00 0.00 H new ATOM 0 HG3 LYS A 65 76.393 -6.699 10.022 1.00 0.00 H new ATOM 0 HD2 LYS A 65 74.866 -8.266 11.124 1.00 0.00 H new ATOM 0 HD3 LYS A 65 74.296 -7.935 9.500 1.00 0.00 H new ATOM 0 HE2 LYS A 65 75.556 -10.087 8.795 1.00 0.00 H new ATOM 0 HE3 LYS A 65 75.689 -10.436 10.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 73.742 -11.449 10.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 73.116 -9.900 10.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 73.336 -10.429 8.792 1.00 0.00 H new