USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0915 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.366 K(o=0.37,f=-1.8) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 1:sc= 0.169 USER MOD Single : A 29 LYS NZ :NH3+ -163:sc= 0.792 (180deg=0.346) USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= -0.0125 (180deg=-0.0385) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 42 HIS : no HD1:sc=-0.00175 X(o=-0.0017,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.379 X(o=-0.38,f=0) USER MOD Single : A 57 ASN : amide:sc= 0.118 X(o=0.12,f=-0.024) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N ALA A 13 10.853 -1.788 -5.995 1.00 44.34 N ATOM 173 CA ALA A 13 10.190 -1.182 -4.851 1.00 43.24 C ATOM 174 C ALA A 13 9.757 -2.225 -3.811 1.00 52.22 C ATOM 175 O ALA A 13 10.458 -2.405 -2.815 1.00 13.24 O ATOM 176 CB ALA A 13 9.071 -0.255 -5.351 1.00 24.52 C ATOM 0 HA ALA A 13 10.893 -0.557 -4.300 1.00 43.24 H new ATOM 0 HB1 ALA A 13 8.570 0.203 -4.498 1.00 24.52 H new ATOM 0 HB2 ALA A 13 9.499 0.524 -5.982 1.00 24.52 H new ATOM 0 HB3 ALA A 13 8.350 -0.834 -5.928 1.00 24.52 H new ATOM 182 N PHE A 14 8.663 -2.938 -4.061 1.00 11.25 N ATOM 183 CA PHE A 14 8.028 -3.938 -3.199 1.00 11.34 C ATOM 184 C PHE A 14 8.338 -5.357 -3.721 1.00 54.31 C ATOM 185 O PHE A 14 9.127 -5.506 -4.659 1.00 14.04 O ATOM 186 CB PHE A 14 6.523 -3.649 -3.156 1.00 13.03 C ATOM 187 CG PHE A 14 6.199 -2.245 -2.680 1.00 42.44 C ATOM 188 CD1 PHE A 14 6.155 -1.204 -3.620 1.00 62.55 C ATOM 189 CD2 PHE A 14 6.007 -1.959 -1.315 1.00 5.23 C ATOM 190 CE1 PHE A 14 5.921 0.120 -3.211 1.00 33.23 C ATOM 191 CE2 PHE A 14 5.794 -0.631 -0.902 1.00 34.53 C ATOM 192 CZ PHE A 14 5.744 0.405 -1.847 1.00 54.03 C ATOM 0 H PHE A 14 8.156 -2.825 -4.939 1.00 11.25 H new ATOM 0 HA PHE A 14 8.421 -3.883 -2.184 1.00 11.34 H new ATOM 0 HB2 PHE A 14 6.103 -3.795 -4.151 1.00 13.03 H new ATOM 0 HB3 PHE A 14 6.039 -4.370 -2.497 1.00 13.03 H new ATOM 0 HD1 PHE A 14 6.302 -1.422 -4.667 1.00 62.55 H new ATOM 0 HD2 PHE A 14 6.023 -2.757 -0.587 1.00 5.23 H new ATOM 0 HE1 PHE A 14 5.877 0.914 -3.942 1.00 33.23 H new ATOM 0 HE2 PHE A 14 5.668 -0.408 0.147 1.00 34.53 H new ATOM 0 HZ PHE A 14 5.569 1.421 -1.526 1.00 54.03 H new ATOM 201 N THR A 15 7.695 -6.407 -3.196 1.00 64.22 N ATOM 202 CA THR A 15 7.725 -7.759 -3.774 1.00 54.13 C ATOM 203 C THR A 15 6.380 -8.090 -4.446 1.00 20.32 C ATOM 204 O THR A 15 5.651 -7.156 -4.771 1.00 0.04 O ATOM 205 CB THR A 15 8.259 -8.820 -2.793 1.00 64.13 C ATOM 206 OG1 THR A 15 7.245 -9.421 -2.024 1.00 52.12 O ATOM 207 CG2 THR A 15 9.288 -8.306 -1.778 1.00 33.54 C ATOM 0 H THR A 15 7.132 -6.342 -2.348 1.00 64.22 H new ATOM 0 HA THR A 15 8.464 -7.780 -4.575 1.00 54.13 H new ATOM 0 HB THR A 15 8.730 -9.530 -3.473 1.00 64.13 H new ATOM 0 HG1 THR A 15 7.641 -10.085 -1.422 1.00 52.12 H new ATOM 0 HG21 THR A 15 9.603 -9.126 -1.133 1.00 33.54 H new ATOM 0 HG22 THR A 15 10.153 -7.907 -2.307 1.00 33.54 H new ATOM 0 HG23 THR A 15 8.839 -7.519 -1.172 1.00 33.54 H new ATOM 215 N SER A 16 6.082 -9.362 -4.757 1.00 2.01 N ATOM 216 CA SER A 16 4.707 -9.785 -5.007 1.00 20.12 C ATOM 217 C SER A 16 3.929 -9.852 -3.699 1.00 34.25 C ATOM 218 O SER A 16 2.834 -9.308 -3.620 1.00 4.13 O ATOM 219 CB SER A 16 4.657 -11.139 -5.728 1.00 44.02 C ATOM 220 OG SER A 16 5.377 -12.173 -5.066 1.00 15.22 O ATOM 0 H SER A 16 6.774 -10.106 -4.839 1.00 2.01 H new ATOM 0 HA SER A 16 4.243 -9.044 -5.659 1.00 20.12 H new ATOM 0 HB2 SER A 16 3.616 -11.445 -5.833 1.00 44.02 H new ATOM 0 HB3 SER A 16 5.057 -11.018 -6.735 1.00 44.02 H new ATOM 0 HG SER A 16 5.301 -13.005 -5.579 1.00 15.22 H new ATOM 225 N GLU A 17 4.501 -10.498 -2.679 1.00 62.32 N ATOM 226 CA GLU A 17 3.926 -10.651 -1.350 1.00 60.12 C ATOM 227 C GLU A 17 3.529 -9.274 -0.828 1.00 55.42 C ATOM 228 O GLU A 17 2.363 -9.052 -0.517 1.00 52.43 O ATOM 229 CB GLU A 17 4.945 -11.347 -0.426 1.00 15.24 C ATOM 230 CG GLU A 17 4.497 -12.734 0.049 1.00 21.31 C ATOM 231 CD GLU A 17 5.590 -13.361 0.920 1.00 74.30 C ATOM 232 OE1 GLU A 17 5.821 -12.893 2.059 1.00 33.10 O ATOM 233 OE2 GLU A 17 6.380 -14.198 0.424 1.00 20.21 O ATOM 0 H GLU A 17 5.414 -10.945 -2.765 1.00 62.32 H new ATOM 0 HA GLU A 17 3.033 -11.275 -1.382 1.00 60.12 H new ATOM 0 HB2 GLU A 17 5.895 -11.442 -0.953 1.00 15.24 H new ATOM 0 HB3 GLU A 17 5.125 -10.715 0.444 1.00 15.24 H new ATOM 0 HG2 GLU A 17 3.569 -12.653 0.616 1.00 21.31 H new ATOM 0 HG3 GLU A 17 4.291 -13.374 -0.809 1.00 21.31 H new ATOM 238 N GLN A 18 4.471 -8.321 -0.826 1.00 0.23 N ATOM 239 CA GLN A 18 4.220 -6.994 -0.258 1.00 54.34 C ATOM 240 C GLN A 18 3.234 -6.149 -1.091 1.00 24.11 C ATOM 241 O GLN A 18 3.010 -4.997 -0.746 1.00 73.22 O ATOM 242 CB GLN A 18 5.552 -6.230 -0.111 1.00 52.03 C ATOM 243 CG GLN A 18 6.569 -6.884 0.832 1.00 45.43 C ATOM 244 CD GLN A 18 7.885 -6.102 0.935 1.00 64.32 C ATOM 245 OE1 GLN A 18 8.351 -5.476 -0.019 1.00 21.21 O ATOM 246 NE2 GLN A 18 8.532 -6.162 2.085 1.00 22.14 N ATOM 0 H GLN A 18 5.408 -8.445 -1.210 1.00 0.23 H new ATOM 0 HA GLN A 18 3.757 -7.155 0.716 1.00 54.34 H new ATOM 0 HB2 GLN A 18 6.006 -6.127 -1.097 1.00 52.03 H new ATOM 0 HB3 GLN A 18 5.339 -5.223 0.249 1.00 52.03 H new ATOM 0 HG2 GLN A 18 6.129 -6.975 1.825 1.00 45.43 H new ATOM 0 HG3 GLN A 18 6.781 -7.895 0.484 1.00 45.43 H new ATOM 0 HE21 GLN A 18 8.135 -6.683 2.867 1.00 22.14 H new ATOM 0 HE22 GLN A 18 9.428 -5.687 2.191 1.00 22.14 H new ATOM 253 N LEU A 19 2.672 -6.665 -2.189 1.00 43.15 N ATOM 254 CA LEU A 19 1.656 -6.014 -3.017 1.00 63.25 C ATOM 255 C LEU A 19 0.379 -6.859 -3.149 1.00 32.44 C ATOM 256 O LEU A 19 -0.650 -6.352 -3.595 1.00 23.41 O ATOM 257 CB LEU A 19 2.266 -5.768 -4.406 1.00 11.21 C ATOM 258 CG LEU A 19 3.364 -4.703 -4.462 1.00 72.45 C ATOM 259 CD1 LEU A 19 3.912 -4.635 -5.889 1.00 50.24 C ATOM 260 CD2 LEU A 19 2.869 -3.325 -4.034 1.00 65.35 C ATOM 0 H LEU A 19 2.925 -7.589 -2.539 1.00 43.15 H new ATOM 0 HA LEU A 19 1.364 -5.078 -2.541 1.00 63.25 H new ATOM 0 HB2 LEU A 19 2.676 -6.708 -4.776 1.00 11.21 H new ATOM 0 HB3 LEU A 19 1.467 -5.478 -5.089 1.00 11.21 H new ATOM 0 HG LEU A 19 4.145 -4.991 -3.759 1.00 72.45 H new ATOM 0 HD11 LEU A 19 4.696 -3.879 -5.942 1.00 50.24 H new ATOM 0 HD12 LEU A 19 4.324 -5.605 -6.167 1.00 50.24 H new ATOM 0 HD13 LEU A 19 3.107 -4.372 -6.576 1.00 50.24 H new ATOM 0 HD21 LEU A 19 3.689 -2.609 -4.093 1.00 65.35 H new ATOM 0 HD22 LEU A 19 2.062 -3.007 -4.694 1.00 65.35 H new ATOM 0 HD23 LEU A 19 2.502 -3.372 -3.009 1.00 65.35 H new ATOM 271 N LEU A 20 0.430 -8.140 -2.776 1.00 12.41 N ATOM 272 CA LEU A 20 -0.730 -9.018 -2.645 1.00 14.42 C ATOM 273 C LEU A 20 -1.374 -8.805 -1.276 1.00 64.41 C ATOM 274 O LEU A 20 -2.590 -8.787 -1.160 1.00 62.52 O ATOM 275 CB LEU A 20 -0.287 -10.488 -2.771 1.00 40.11 C ATOM 276 CG LEU A 20 -1.485 -11.464 -2.773 1.00 20.13 C ATOM 277 CD1 LEU A 20 -2.062 -11.625 -4.182 1.00 23.20 C ATOM 278 CD2 LEU A 20 -1.070 -12.827 -2.216 1.00 42.25 C ATOM 0 H LEU A 20 1.308 -8.607 -2.550 1.00 12.41 H new ATOM 0 HA LEU A 20 -1.447 -8.786 -3.432 1.00 14.42 H new ATOM 0 HB2 LEU A 20 0.284 -10.615 -3.691 1.00 40.11 H new ATOM 0 HB3 LEU A 20 0.380 -10.736 -1.945 1.00 40.11 H new ATOM 0 HG LEU A 20 -2.259 -11.043 -2.132 1.00 20.13 H new ATOM 0 HD11 LEU A 20 -2.904 -12.317 -4.154 1.00 23.20 H new ATOM 0 HD12 LEU A 20 -2.401 -10.656 -4.549 1.00 23.20 H new ATOM 0 HD13 LEU A 20 -1.293 -12.016 -4.848 1.00 23.20 H new ATOM 0 HD21 LEU A 20 -1.927 -13.500 -2.226 1.00 42.25 H new ATOM 0 HD22 LEU A 20 -0.274 -13.245 -2.832 1.00 42.25 H new ATOM 0 HD23 LEU A 20 -0.713 -12.709 -1.193 1.00 42.25 H new ATOM 289 N GLU A 21 -0.554 -8.679 -0.237 1.00 1.31 N ATOM 290 CA GLU A 21 -0.995 -8.575 1.147 1.00 75.14 C ATOM 291 C GLU A 21 -1.571 -7.182 1.431 1.00 55.24 C ATOM 292 O GLU A 21 -2.570 -7.019 2.132 1.00 71.44 O ATOM 293 CB GLU A 21 0.238 -8.883 2.021 1.00 72.22 C ATOM 294 CG GLU A 21 0.601 -10.380 2.020 1.00 73.54 C ATOM 295 CD GLU A 21 -0.510 -11.259 2.604 1.00 52.41 C ATOM 296 OE1 GLU A 21 -0.518 -11.467 3.839 1.00 60.15 O ATOM 297 OE2 GLU A 21 -1.397 -11.719 1.844 1.00 72.44 O ATOM 0 H GLU A 21 0.460 -8.646 -0.338 1.00 1.31 H new ATOM 0 HA GLU A 21 -1.798 -9.279 1.366 1.00 75.14 H new ATOM 0 HB2 GLU A 21 1.089 -8.306 1.660 1.00 72.22 H new ATOM 0 HB3 GLU A 21 0.045 -8.560 3.044 1.00 72.22 H new ATOM 0 HG2 GLU A 21 0.811 -10.698 0.999 1.00 73.54 H new ATOM 0 HG3 GLU A 21 1.515 -10.528 2.594 1.00 73.54 H new ATOM 302 N LEU A 22 -0.947 -6.157 0.856 1.00 42.44 N ATOM 303 CA LEU A 22 -1.133 -4.754 1.225 1.00 20.42 C ATOM 304 C LEU A 22 -2.530 -4.224 0.904 1.00 15.21 C ATOM 305 O LEU A 22 -3.031 -3.294 1.534 1.00 32.11 O ATOM 306 CB LEU A 22 -0.080 -3.947 0.452 1.00 14.32 C ATOM 307 CG LEU A 22 0.587 -2.815 1.250 1.00 42.12 C ATOM 308 CD1 LEU A 22 1.228 -3.252 2.577 1.00 22.21 C ATOM 309 CD2 LEU A 22 1.702 -2.200 0.399 1.00 23.41 C ATOM 0 H LEU A 22 -0.277 -6.283 0.097 1.00 42.44 H new ATOM 0 HA LEU A 22 -1.020 -4.657 2.305 1.00 20.42 H new ATOM 0 HB2 LEU A 22 0.694 -4.630 0.103 1.00 14.32 H new ATOM 0 HB3 LEU A 22 -0.550 -3.519 -0.433 1.00 14.32 H new ATOM 0 HG LEU A 22 -0.215 -2.117 1.489 1.00 42.12 H new ATOM 0 HD11 LEU A 22 1.673 -2.387 3.069 1.00 22.21 H new ATOM 0 HD12 LEU A 22 0.465 -3.685 3.224 1.00 22.21 H new ATOM 0 HD13 LEU A 22 2.001 -3.995 2.380 1.00 22.21 H new ATOM 0 HD21 LEU A 22 2.183 -1.395 0.955 1.00 23.41 H new ATOM 0 HD22 LEU A 22 2.440 -2.965 0.158 1.00 23.41 H new ATOM 0 HD23 LEU A 22 1.278 -1.801 -0.523 1.00 23.41 H new ATOM 320 N GLU A 23 -3.160 -4.809 -0.105 1.00 54.34 N ATOM 321 CA GLU A 23 -4.502 -4.473 -0.543 1.00 71.53 C ATOM 322 C GLU A 23 -5.576 -5.070 0.365 1.00 34.20 C ATOM 323 O GLU A 23 -6.651 -4.479 0.526 1.00 3.14 O ATOM 324 CB GLU A 23 -4.657 -4.950 -1.989 1.00 3.04 C ATOM 325 CG GLU A 23 -4.168 -6.383 -2.239 1.00 64.22 C ATOM 326 CD GLU A 23 -4.991 -7.079 -3.321 1.00 3.21 C ATOM 327 OE1 GLU A 23 -5.142 -6.502 -4.428 1.00 31.30 O ATOM 328 OE2 GLU A 23 -5.584 -8.152 -3.080 1.00 54.22 O ATOM 0 H GLU A 23 -2.735 -5.554 -0.657 1.00 54.34 H new ATOM 0 HA GLU A 23 -4.641 -3.393 -0.487 1.00 71.53 H new ATOM 0 HB2 GLU A 23 -5.708 -4.883 -2.270 1.00 3.04 H new ATOM 0 HB3 GLU A 23 -4.108 -4.272 -2.643 1.00 3.04 H new ATOM 0 HG2 GLU A 23 -3.119 -6.363 -2.535 1.00 64.22 H new ATOM 0 HG3 GLU A 23 -4.227 -6.955 -1.313 1.00 64.22 H new ATOM 333 N LYS A 24 -5.287 -6.214 0.979 1.00 13.42 N ATOM 334 CA LYS A 24 -6.189 -6.917 1.882 1.00 11.34 C ATOM 335 C LYS A 24 -6.266 -6.148 3.188 1.00 62.12 C ATOM 336 O LYS A 24 -7.338 -6.002 3.770 1.00 43.12 O ATOM 337 CB LYS A 24 -5.666 -8.342 2.108 1.00 53.35 C ATOM 338 CG LYS A 24 -5.509 -9.071 0.773 1.00 34.14 C ATOM 339 CD LYS A 24 -4.954 -10.478 0.935 1.00 13.02 C ATOM 340 CE LYS A 24 -4.916 -11.066 -0.473 1.00 51.01 C ATOM 341 NZ LYS A 24 -4.633 -12.506 -0.465 1.00 22.33 N ATOM 0 H LYS A 24 -4.393 -6.690 0.858 1.00 13.42 H new ATOM 0 HA LYS A 24 -7.190 -6.984 1.455 1.00 11.34 H new ATOM 0 HB2 LYS A 24 -4.707 -8.306 2.625 1.00 53.35 H new ATOM 0 HB3 LYS A 24 -6.354 -8.891 2.751 1.00 53.35 H new ATOM 0 HG2 LYS A 24 -6.477 -9.122 0.275 1.00 34.14 H new ATOM 0 HG3 LYS A 24 -4.847 -8.496 0.125 1.00 34.14 H new ATOM 0 HD2 LYS A 24 -3.959 -10.459 1.379 1.00 13.02 H new ATOM 0 HD3 LYS A 24 -5.585 -11.075 1.593 1.00 13.02 H new ATOM 0 HE2 LYS A 24 -5.872 -10.888 -0.965 1.00 51.01 H new ATOM 0 HE3 LYS A 24 -4.155 -10.551 -1.059 1.00 51.01 H new ATOM 0 HZ1 LYS A 24 -4.617 -12.862 -1.442 1.00 22.33 H new ATOM 0 HZ2 LYS A 24 -3.709 -12.676 -0.019 1.00 22.33 H new ATOM 0 HZ3 LYS A 24 -5.373 -13.002 0.072 1.00 22.33 H new ATOM 351 N GLU A 25 -5.150 -5.555 3.589 1.00 22.44 N ATOM 352 CA GLU A 25 -5.042 -4.646 4.710 1.00 22.24 C ATOM 353 C GLU A 25 -6.010 -3.459 4.565 1.00 4.13 C ATOM 354 O GLU A 25 -6.616 -3.017 5.542 1.00 21.23 O ATOM 355 CB GLU A 25 -3.593 -4.158 4.706 1.00 2.34 C ATOM 356 CG GLU A 25 -3.070 -3.708 6.056 1.00 14.12 C ATOM 357 CD GLU A 25 -3.164 -4.805 7.111 1.00 1.42 C ATOM 358 OE1 GLU A 25 -2.394 -5.781 7.055 1.00 34.14 O ATOM 359 OE2 GLU A 25 -4.034 -4.699 8.007 1.00 52.25 O ATOM 0 H GLU A 25 -4.258 -5.705 3.117 1.00 22.44 H new ATOM 0 HA GLU A 25 -5.304 -5.142 5.645 1.00 22.24 H new ATOM 0 HB2 GLU A 25 -2.955 -4.960 4.334 1.00 2.34 H new ATOM 0 HB3 GLU A 25 -3.505 -3.329 4.003 1.00 2.34 H new ATOM 0 HG2 GLU A 25 -2.031 -3.394 5.954 1.00 14.12 H new ATOM 0 HG3 GLU A 25 -3.635 -2.837 6.390 1.00 14.12 H new ATOM 364 N PHE A 26 -6.176 -2.946 3.342 1.00 60.33 N ATOM 365 CA PHE A 26 -7.057 -1.815 3.050 1.00 41.12 C ATOM 366 C PHE A 26 -8.520 -2.263 2.954 1.00 12.03 C ATOM 367 O PHE A 26 -9.422 -1.434 2.821 1.00 15.14 O ATOM 368 CB PHE A 26 -6.590 -1.144 1.747 1.00 4.01 C ATOM 369 CG PHE A 26 -7.268 0.174 1.392 1.00 33.54 C ATOM 370 CD1 PHE A 26 -7.003 1.338 2.142 1.00 23.13 C ATOM 371 CD2 PHE A 26 -8.132 0.255 0.279 1.00 4.20 C ATOM 372 CE1 PHE A 26 -7.566 2.573 1.768 1.00 31.53 C ATOM 373 CE2 PHE A 26 -8.711 1.485 -0.084 1.00 20.13 C ATOM 374 CZ PHE A 26 -8.422 2.646 0.654 1.00 30.32 C ATOM 0 H PHE A 26 -5.696 -3.310 2.519 1.00 60.33 H new ATOM 0 HA PHE A 26 -7.001 -1.093 3.865 1.00 41.12 H new ATOM 0 HB2 PHE A 26 -5.516 -0.970 1.816 1.00 4.01 H new ATOM 0 HB3 PHE A 26 -6.747 -1.843 0.926 1.00 4.01 H new ATOM 0 HD1 PHE A 26 -6.363 1.282 3.010 1.00 23.13 H new ATOM 0 HD2 PHE A 26 -8.350 -0.632 -0.297 1.00 4.20 H new ATOM 0 HE1 PHE A 26 -7.341 3.464 2.336 1.00 31.53 H new ATOM 0 HE2 PHE A 26 -9.379 1.537 -0.931 1.00 20.13 H new ATOM 0 HZ PHE A 26 -8.856 3.592 0.366 1.00 30.32 H new ATOM 383 N HIS A 27 -8.781 -3.573 2.961 1.00 24.34 N ATOM 384 CA HIS A 27 -10.126 -4.095 2.825 1.00 31.54 C ATOM 385 C HIS A 27 -10.949 -3.807 4.085 1.00 22.44 C ATOM 386 O HIS A 27 -12.135 -3.487 3.968 1.00 41.04 O ATOM 387 CB HIS A 27 -10.087 -5.584 2.476 1.00 24.53 C ATOM 388 CG HIS A 27 -11.380 -6.036 1.856 1.00 62.54 C ATOM 389 ND1 HIS A 27 -12.523 -6.394 2.536 1.00 11.10 N ATOM 390 CD2 HIS A 27 -11.666 -6.043 0.518 1.00 35.23 C ATOM 391 CE1 HIS A 27 -13.486 -6.619 1.629 1.00 0.10 C ATOM 392 NE2 HIS A 27 -13.013 -6.399 0.388 1.00 0.33 N ATOM 0 H HIS A 27 -8.064 -4.291 3.061 1.00 24.34 H new ATOM 0 HA HIS A 27 -10.625 -3.586 2.001 1.00 31.54 H new ATOM 0 HB2 HIS A 27 -9.265 -5.776 1.787 1.00 24.53 H new ATOM 0 HB3 HIS A 27 -9.891 -6.165 3.377 1.00 24.53 H new ATOM 0 HD2 HIS A 27 -10.981 -5.817 -0.286 1.00 35.23 H new ATOM 0 HE1 HIS A 27 -14.494 -6.931 1.861 1.00 0.10 H new ATOM 0 HE2 HIS A 27 -13.538 -6.477 -0.483 1.00 0.33 H new ATOM 399 N CYS A 28 -10.330 -3.878 5.268 1.00 62.55 N ATOM 400 CA CYS A 28 -10.941 -3.466 6.519 1.00 40.05 C ATOM 401 C CYS A 28 -10.678 -1.975 6.757 1.00 63.15 C ATOM 402 O CYS A 28 -11.631 -1.221 6.978 1.00 4.42 O ATOM 403 CB CYS A 28 -10.449 -4.356 7.674 1.00 13.20 C ATOM 404 SG CYS A 28 -8.639 -4.534 7.688 1.00 52.05 S ATOM 0 H CYS A 28 -9.378 -4.229 5.376 1.00 62.55 H new ATOM 0 HA CYS A 28 -12.022 -3.597 6.467 1.00 40.05 H new ATOM 0 HB2 CYS A 28 -10.777 -3.930 8.622 1.00 13.20 H new ATOM 0 HB3 CYS A 28 -10.908 -5.341 7.591 1.00 13.20 H new ATOM 0 HG CYS A 28 -8.127 -3.839 6.716 1.00 52.05 H new ATOM 409 N LYS A 29 -9.413 -1.528 6.721 1.00 72.32 N ATOM 410 CA LYS A 29 -9.036 -0.185 7.167 1.00 23.30 C ATOM 411 C LYS A 29 -8.828 0.763 5.990 1.00 45.35 C ATOM 412 O LYS A 29 -7.801 0.730 5.315 1.00 21.33 O ATOM 413 CB LYS A 29 -7.825 -0.221 8.110 1.00 14.23 C ATOM 414 CG LYS A 29 -8.183 -0.888 9.457 1.00 41.11 C ATOM 415 CD LYS A 29 -7.019 -0.892 10.466 1.00 2.21 C ATOM 416 CE LYS A 29 -6.578 -2.319 10.826 1.00 45.22 C ATOM 417 NZ LYS A 29 -7.035 -2.768 12.155 1.00 14.33 N ATOM 0 H LYS A 29 -8.629 -2.087 6.383 1.00 72.32 H new ATOM 0 HA LYS A 29 -9.870 0.214 7.744 1.00 23.30 H new ATOM 0 HB2 LYS A 29 -7.009 -0.767 7.637 1.00 14.23 H new ATOM 0 HB3 LYS A 29 -7.469 0.794 8.287 1.00 14.23 H new ATOM 0 HG2 LYS A 29 -9.034 -0.368 9.897 1.00 41.11 H new ATOM 0 HG3 LYS A 29 -8.498 -1.915 9.273 1.00 41.11 H new ATOM 0 HD2 LYS A 29 -6.174 -0.346 10.047 1.00 2.21 H new ATOM 0 HD3 LYS A 29 -7.322 -0.366 11.372 1.00 2.21 H new ATOM 0 HE2 LYS A 29 -6.957 -3.007 10.071 1.00 45.22 H new ATOM 0 HE3 LYS A 29 -5.490 -2.373 10.789 1.00 45.22 H new ATOM 0 HZ1 LYS A 29 -6.480 -3.596 12.452 1.00 14.33 H new ATOM 0 HZ2 LYS A 29 -6.906 -2.000 12.844 1.00 14.33 H new ATOM 0 HZ3 LYS A 29 -8.042 -3.025 12.107 1.00 14.33 H new ATOM 427 N LYS A 30 -9.785 1.668 5.785 1.00 10.01 N ATOM 428 CA LYS A 30 -9.664 2.813 4.884 1.00 34.34 C ATOM 429 C LYS A 30 -8.645 3.836 5.411 1.00 30.23 C ATOM 430 O LYS A 30 -8.259 4.743 4.661 1.00 12.43 O ATOM 431 CB LYS A 30 -11.043 3.483 4.713 1.00 74.53 C ATOM 432 CG LYS A 30 -12.145 2.577 4.124 1.00 42.13 C ATOM 433 CD LYS A 30 -11.980 2.340 2.613 1.00 3.44 C ATOM 434 CE LYS A 30 -13.022 1.393 1.990 1.00 64.32 C ATOM 435 NZ LYS A 30 -14.414 1.639 2.431 1.00 3.10 N ATOM 0 H LYS A 30 -10.690 1.623 6.254 1.00 10.01 H new ATOM 0 HA LYS A 30 -9.307 2.453 3.919 1.00 34.34 H new ATOM 0 HB2 LYS A 30 -11.375 3.847 5.685 1.00 74.53 H new ATOM 0 HB3 LYS A 30 -10.928 4.354 4.068 1.00 74.53 H new ATOM 0 HG2 LYS A 30 -12.134 1.617 4.641 1.00 42.13 H new ATOM 0 HG3 LYS A 30 -13.119 3.029 4.312 1.00 42.13 H new ATOM 0 HD2 LYS A 30 -12.031 3.301 2.101 1.00 3.44 H new ATOM 0 HD3 LYS A 30 -10.985 1.934 2.430 1.00 3.44 H new ATOM 0 HE2 LYS A 30 -12.976 1.485 0.905 1.00 64.32 H new ATOM 0 HE3 LYS A 30 -12.753 0.365 2.234 1.00 64.32 H new ATOM 0 HZ1 LYS A 30 -15.057 0.994 1.928 1.00 3.10 H new ATOM 0 HZ2 LYS A 30 -14.488 1.473 3.455 1.00 3.10 H new ATOM 0 HZ3 LYS A 30 -14.676 2.623 2.220 1.00 3.10 H new ATOM 445 N TYR A 31 -8.214 3.756 6.672 1.00 45.15 N ATOM 446 CA TYR A 31 -7.183 4.606 7.264 1.00 24.14 C ATOM 447 C TYR A 31 -6.416 3.792 8.300 1.00 65.34 C ATOM 448 O TYR A 31 -6.934 3.471 9.364 1.00 73.11 O ATOM 449 CB TYR A 31 -7.768 5.886 7.891 1.00 33.44 C ATOM 450 CG TYR A 31 -9.207 5.787 8.362 1.00 2.10 C ATOM 451 CD1 TYR A 31 -10.262 6.090 7.482 1.00 4.41 C ATOM 452 CD2 TYR A 31 -9.490 5.335 9.660 1.00 4.11 C ATOM 453 CE1 TYR A 31 -11.594 5.918 7.891 1.00 63.35 C ATOM 454 CE2 TYR A 31 -10.819 5.160 10.083 1.00 50.04 C ATOM 455 CZ TYR A 31 -11.876 5.434 9.186 1.00 61.15 C ATOM 456 OH TYR A 31 -13.169 5.250 9.555 1.00 71.35 O ATOM 0 H TYR A 31 -8.588 3.073 7.331 1.00 45.15 H new ATOM 0 HA TYR A 31 -6.508 4.936 6.474 1.00 24.14 H new ATOM 0 HB2 TYR A 31 -7.146 6.171 8.739 1.00 33.44 H new ATOM 0 HB3 TYR A 31 -7.698 6.692 7.160 1.00 33.44 H new ATOM 0 HD1 TYR A 31 -10.047 6.456 6.489 1.00 4.41 H new ATOM 0 HD2 TYR A 31 -8.679 5.120 10.340 1.00 4.11 H new ATOM 0 HE1 TYR A 31 -12.402 6.156 7.215 1.00 63.35 H new ATOM 0 HE2 TYR A 31 -11.031 4.819 11.086 1.00 50.04 H new ATOM 0 HH TYR A 31 -13.202 4.912 10.474 1.00 71.35 H new ATOM 465 N LEU A 32 -5.163 3.472 7.993 1.00 31.33 N ATOM 466 CA LEU A 32 -4.232 2.905 8.962 1.00 25.41 C ATOM 467 C LEU A 32 -3.894 3.967 9.994 1.00 45.02 C ATOM 468 O LEU A 32 -3.482 5.069 9.627 1.00 1.43 O ATOM 469 CB LEU A 32 -2.921 2.459 8.294 1.00 24.40 C ATOM 470 CG LEU A 32 -3.039 1.256 7.350 1.00 23.53 C ATOM 471 CD1 LEU A 32 -1.661 1.008 6.734 1.00 30.21 C ATOM 472 CD2 LEU A 32 -3.515 0.000 8.080 1.00 70.55 C ATOM 0 H LEU A 32 -4.764 3.599 7.063 1.00 31.33 H new ATOM 0 HA LEU A 32 -4.707 2.037 9.418 1.00 25.41 H new ATOM 0 HB2 LEU A 32 -2.514 3.301 7.733 1.00 24.40 H new ATOM 0 HB3 LEU A 32 -2.199 2.217 9.074 1.00 24.40 H new ATOM 0 HG LEU A 32 -3.780 1.478 6.582 1.00 23.53 H new ATOM 0 HD11 LEU A 32 -1.713 0.156 6.056 1.00 30.21 H new ATOM 0 HD12 LEU A 32 -1.345 1.893 6.181 1.00 30.21 H new ATOM 0 HD13 LEU A 32 -0.941 0.798 7.525 1.00 30.21 H new ATOM 0 HD21 LEU A 32 -3.584 -0.827 7.374 1.00 70.55 H new ATOM 0 HD22 LEU A 32 -2.806 -0.254 8.868 1.00 70.55 H new ATOM 0 HD23 LEU A 32 -4.495 0.184 8.520 1.00 70.55 H new ATOM 483 N SER A 33 -4.012 3.603 11.265 1.00 62.34 N ATOM 484 CA SER A 33 -3.448 4.332 12.385 1.00 5.04 C ATOM 485 C SER A 33 -1.920 4.258 12.370 1.00 65.21 C ATOM 486 O SER A 33 -1.306 3.605 11.517 1.00 61.41 O ATOM 487 CB SER A 33 -4.024 3.728 13.665 1.00 24.52 C ATOM 488 OG SER A 33 -3.987 4.649 14.721 1.00 32.51 O ATOM 0 H SER A 33 -4.520 2.765 11.549 1.00 62.34 H new ATOM 0 HA SER A 33 -3.708 5.389 12.323 1.00 5.04 H new ATOM 0 HB2 SER A 33 -5.052 3.412 13.490 1.00 24.52 H new ATOM 0 HB3 SER A 33 -3.458 2.837 13.936 1.00 24.52 H new ATOM 0 HG SER A 33 -4.363 4.238 15.527 1.00 32.51 H new ATOM 493 N LEU A 34 -1.288 4.938 13.324 1.00 31.44 N ATOM 494 CA LEU A 34 0.161 4.934 13.488 1.00 43.04 C ATOM 495 C LEU A 34 0.649 3.560 13.935 1.00 62.31 C ATOM 496 O LEU A 34 1.541 2.988 13.303 1.00 1.21 O ATOM 497 CB LEU A 34 0.589 6.077 14.425 1.00 3.13 C ATOM 498 CG LEU A 34 1.022 7.326 13.621 1.00 10.21 C ATOM 499 CD1 LEU A 34 0.443 8.615 14.205 1.00 53.34 C ATOM 500 CD2 LEU A 34 2.549 7.436 13.583 1.00 12.43 C ATOM 0 H LEU A 34 -1.774 5.513 14.012 1.00 31.44 H new ATOM 0 HA LEU A 34 0.642 5.123 12.528 1.00 43.04 H new ATOM 0 HB2 LEU A 34 -0.237 6.336 15.088 1.00 3.13 H new ATOM 0 HB3 LEU A 34 1.413 5.744 15.057 1.00 3.13 H new ATOM 0 HG LEU A 34 0.632 7.202 12.611 1.00 10.21 H new ATOM 0 HD11 LEU A 34 0.773 9.465 13.608 1.00 53.34 H new ATOM 0 HD12 LEU A 34 -0.646 8.564 14.192 1.00 53.34 H new ATOM 0 HD13 LEU A 34 0.788 8.736 15.232 1.00 53.34 H new ATOM 0 HD21 LEU A 34 2.836 8.320 13.014 1.00 12.43 H new ATOM 0 HD22 LEU A 34 2.933 7.519 14.600 1.00 12.43 H new ATOM 0 HD23 LEU A 34 2.966 6.548 13.109 1.00 12.43 H new ATOM 511 N THR A 35 0.035 2.990 14.966 1.00 30.53 N ATOM 512 CA THR A 35 0.401 1.642 15.404 1.00 70.24 C ATOM 513 C THR A 35 0.030 0.611 14.330 1.00 52.33 C ATOM 514 O THR A 35 0.808 -0.299 14.059 1.00 23.41 O ATOM 515 CB THR A 35 -0.213 1.332 16.779 1.00 64.55 C ATOM 516 OG1 THR A 35 0.133 2.368 17.690 1.00 2.41 O ATOM 517 CG2 THR A 35 0.304 0.005 17.341 1.00 31.51 C ATOM 0 H THR A 35 -0.708 3.430 15.509 1.00 30.53 H new ATOM 0 HA THR A 35 1.482 1.585 15.531 1.00 70.24 H new ATOM 0 HB THR A 35 -1.294 1.262 16.654 1.00 64.55 H new ATOM 0 HG1 THR A 35 -0.258 2.176 18.568 1.00 2.41 H new ATOM 0 HG21 THR A 35 -0.152 -0.180 18.314 1.00 31.51 H new ATOM 0 HG22 THR A 35 0.045 -0.805 16.659 1.00 31.51 H new ATOM 0 HG23 THR A 35 1.387 0.054 17.452 1.00 31.51 H new ATOM 525 N GLU A 36 -1.106 0.793 13.652 1.00 72.13 N ATOM 526 CA GLU A 36 -1.567 -0.112 12.602 1.00 22.13 C ATOM 527 C GLU A 36 -0.538 -0.208 11.475 1.00 45.25 C ATOM 528 O GLU A 36 -0.234 -1.307 11.019 1.00 45.04 O ATOM 529 CB GLU A 36 -2.902 0.387 12.038 1.00 54.35 C ATOM 530 CG GLU A 36 -4.047 0.387 13.061 1.00 31.33 C ATOM 531 CD GLU A 36 -4.676 -0.983 13.292 1.00 64.53 C ATOM 532 OE1 GLU A 36 -4.157 -1.992 12.774 1.00 32.14 O ATOM 533 OE2 GLU A 36 -5.753 -1.015 13.933 1.00 70.53 O ATOM 0 H GLU A 36 -1.734 1.579 13.819 1.00 72.13 H new ATOM 0 HA GLU A 36 -1.699 -1.103 13.036 1.00 22.13 H new ATOM 0 HB2 GLU A 36 -2.769 1.399 11.656 1.00 54.35 H new ATOM 0 HB3 GLU A 36 -3.184 -0.238 11.191 1.00 54.35 H new ATOM 0 HG2 GLU A 36 -3.671 0.767 14.011 1.00 31.33 H new ATOM 0 HG3 GLU A 36 -4.820 1.078 12.725 1.00 31.33 H new ATOM 538 N ARG A 37 0.013 0.931 11.036 1.00 54.23 N ATOM 539 CA ARG A 37 1.068 0.978 10.025 1.00 74.33 C ATOM 540 C ARG A 37 2.348 0.315 10.534 1.00 5.02 C ATOM 541 O ARG A 37 3.054 -0.302 9.739 1.00 5.20 O ATOM 542 CB ARG A 37 1.293 2.443 9.611 1.00 25.54 C ATOM 543 CG ARG A 37 2.339 2.615 8.495 1.00 64.35 C ATOM 544 CD ARG A 37 2.534 4.081 8.082 1.00 10.43 C ATOM 545 NE ARG A 37 3.042 4.888 9.198 1.00 4.44 N ATOM 546 CZ ARG A 37 3.772 6.005 9.178 1.00 10.30 C ATOM 547 NH1 ARG A 37 4.258 6.511 8.049 1.00 51.43 N ATOM 548 NH2 ARG A 37 4.027 6.592 10.337 1.00 43.43 N ATOM 0 H ARG A 37 -0.266 1.851 11.377 1.00 54.23 H new ATOM 0 HA ARG A 37 0.763 0.412 9.145 1.00 74.33 H new ATOM 0 HB2 ARG A 37 0.346 2.867 9.278 1.00 25.54 H new ATOM 0 HB3 ARG A 37 1.608 3.014 10.484 1.00 25.54 H new ATOM 0 HG2 ARG A 37 3.292 2.207 8.831 1.00 64.35 H new ATOM 0 HG3 ARG A 37 2.033 2.035 7.624 1.00 64.35 H new ATOM 0 HD2 ARG A 37 3.230 4.135 7.245 1.00 10.43 H new ATOM 0 HD3 ARG A 37 1.586 4.492 7.735 1.00 10.43 H new ATOM 0 HE ARG A 37 2.801 4.544 10.127 1.00 4.44 H new ATOM 0 HH11 ARG A 37 4.077 6.043 7.161 1.00 51.43 H new ATOM 0 HH12 ARG A 37 4.812 7.367 8.071 1.00 51.43 H new ATOM 0 HH21 ARG A 37 3.669 6.189 11.203 1.00 43.43 H new ATOM 0 HH22 ARG A 37 4.582 7.448 10.364 1.00 43.43 H new ATOM 559 N SER A 38 2.654 0.443 11.827 1.00 4.00 N ATOM 560 CA SER A 38 3.835 -0.163 12.425 1.00 2.13 C ATOM 561 C SER A 38 3.754 -1.690 12.332 1.00 22.44 C ATOM 562 O SER A 38 4.748 -2.306 11.956 1.00 64.53 O ATOM 563 CB SER A 38 3.994 0.345 13.868 1.00 1.04 C ATOM 564 OG SER A 38 5.306 0.173 14.378 1.00 45.12 O ATOM 0 H SER A 38 2.085 0.973 12.487 1.00 4.00 H new ATOM 0 HA SER A 38 4.730 0.131 11.876 1.00 2.13 H new ATOM 0 HB2 SER A 38 3.732 1.402 13.905 1.00 1.04 H new ATOM 0 HB3 SER A 38 3.289 -0.181 14.512 1.00 1.04 H new ATOM 0 HG SER A 38 5.348 0.515 15.296 1.00 45.12 H new ATOM 569 N GLN A 39 2.583 -2.292 12.592 1.00 34.32 N ATOM 570 CA GLN A 39 2.369 -3.738 12.471 1.00 72.34 C ATOM 571 C GLN A 39 2.838 -4.213 11.096 1.00 62.53 C ATOM 572 O GLN A 39 3.709 -5.073 10.989 1.00 32.10 O ATOM 573 CB GLN A 39 0.884 -4.099 12.665 1.00 70.45 C ATOM 574 CG GLN A 39 0.322 -3.803 14.060 1.00 32.50 C ATOM 575 CD GLN A 39 0.615 -4.931 15.042 1.00 23.12 C ATOM 576 OE1 GLN A 39 1.764 -5.248 15.340 1.00 33.30 O ATOM 577 NE2 GLN A 39 -0.400 -5.559 15.598 1.00 12.20 N ATOM 0 H GLN A 39 1.753 -1.782 12.894 1.00 34.32 H new ATOM 0 HA GLN A 39 2.946 -4.235 13.251 1.00 72.34 H new ATOM 0 HB2 GLN A 39 0.294 -3.553 11.929 1.00 70.45 H new ATOM 0 HB3 GLN A 39 0.753 -5.161 12.455 1.00 70.45 H new ATOM 0 HG2 GLN A 39 0.752 -2.874 14.435 1.00 32.50 H new ATOM 0 HG3 GLN A 39 -0.755 -3.651 13.993 1.00 32.50 H new ATOM 0 HE21 GLN A 39 -1.356 -5.300 15.354 1.00 12.20 H new ATOM 0 HE22 GLN A 39 -0.230 -6.305 16.273 1.00 12.20 H new ATOM 584 N ILE A 40 2.286 -3.603 10.048 1.00 13.14 N ATOM 585 CA ILE A 40 2.511 -3.961 8.656 1.00 62.52 C ATOM 586 C ILE A 40 3.990 -3.776 8.311 1.00 62.34 C ATOM 587 O ILE A 40 4.592 -4.653 7.691 1.00 73.34 O ATOM 588 CB ILE A 40 1.588 -3.090 7.777 1.00 74.51 C ATOM 589 CG1 ILE A 40 0.102 -3.360 8.106 1.00 1.03 C ATOM 590 CG2 ILE A 40 1.815 -3.312 6.271 1.00 24.20 C ATOM 591 CD1 ILE A 40 -0.758 -2.125 7.855 1.00 31.52 C ATOM 0 H ILE A 40 1.646 -2.816 10.154 1.00 13.14 H new ATOM 0 HA ILE A 40 2.270 -5.008 8.474 1.00 62.52 H new ATOM 0 HB ILE A 40 1.841 -2.055 8.007 1.00 74.51 H new ATOM 0 HG12 ILE A 40 -0.262 -4.188 7.498 1.00 1.03 H new ATOM 0 HG13 ILE A 40 0.008 -3.665 9.148 1.00 1.03 H new ATOM 0 HG21 ILE A 40 1.139 -2.673 5.703 1.00 24.20 H new ATOM 0 HG22 ILE A 40 2.846 -3.064 6.018 1.00 24.20 H new ATOM 0 HG23 ILE A 40 1.622 -4.356 6.024 1.00 24.20 H new ATOM 0 HD11 ILE A 40 -1.797 -2.350 8.096 1.00 31.52 H new ATOM 0 HD12 ILE A 40 -0.409 -1.305 8.482 1.00 31.52 H new ATOM 0 HD13 ILE A 40 -0.683 -1.837 6.806 1.00 31.52 H new ATOM 602 N ALA A 41 4.578 -2.630 8.681 1.00 44.33 N ATOM 603 CA ALA A 41 5.965 -2.341 8.348 1.00 74.21 C ATOM 604 C ALA A 41 6.920 -3.329 9.016 1.00 41.33 C ATOM 605 O ALA A 41 7.967 -3.637 8.444 1.00 34.22 O ATOM 606 CB ALA A 41 6.329 -0.899 8.710 1.00 52.02 C ATOM 0 H ALA A 41 4.109 -1.894 9.210 1.00 44.33 H new ATOM 0 HA ALA A 41 6.073 -2.457 7.270 1.00 74.21 H new ATOM 0 HB1 ALA A 41 7.371 -0.711 8.450 1.00 52.02 H new ATOM 0 HB2 ALA A 41 5.688 -0.212 8.158 1.00 52.02 H new ATOM 0 HB3 ALA A 41 6.188 -0.746 9.780 1.00 52.02 H new ATOM 612 N HIS A 42 6.593 -3.808 10.215 1.00 71.53 N ATOM 613 CA HIS A 42 7.346 -4.848 10.892 1.00 34.10 C ATOM 614 C HIS A 42 7.129 -6.178 10.174 1.00 5.03 C ATOM 615 O HIS A 42 8.066 -6.694 9.571 1.00 62.44 O ATOM 616 CB HIS A 42 6.950 -4.888 12.372 1.00 1.04 C ATOM 617 CG HIS A 42 7.670 -3.840 13.188 1.00 1.33 C ATOM 618 ND1 HIS A 42 8.512 -4.112 14.237 1.00 11.31 N ATOM 619 CD2 HIS A 42 7.722 -2.489 12.954 1.00 61.41 C ATOM 620 CE1 HIS A 42 9.072 -2.955 14.620 1.00 33.42 C ATOM 621 NE2 HIS A 42 8.625 -1.931 13.869 1.00 73.42 N ATOM 0 H HIS A 42 5.787 -3.477 10.745 1.00 71.53 H new ATOM 0 HA HIS A 42 8.415 -4.638 10.858 1.00 34.10 H new ATOM 0 HB2 HIS A 42 5.874 -4.739 12.462 1.00 1.04 H new ATOM 0 HB3 HIS A 42 7.170 -5.875 12.778 1.00 1.04 H new ATOM 0 HD2 HIS A 42 7.166 -1.952 12.200 1.00 61.41 H new ATOM 0 HE1 HIS A 42 9.787 -2.858 15.424 1.00 33.42 H new ATOM 0 HE2 HIS A 42 8.890 -0.949 13.950 1.00 73.42 H new ATOM 628 N ALA A 43 5.899 -6.699 10.191 1.00 14.10 N ATOM 629 CA ALA A 43 5.526 -8.015 9.686 1.00 3.02 C ATOM 630 C ALA A 43 6.063 -8.257 8.276 1.00 13.42 C ATOM 631 O ALA A 43 6.781 -9.230 8.037 1.00 64.53 O ATOM 632 CB ALA A 43 3.999 -8.146 9.715 1.00 45.02 C ATOM 0 H ALA A 43 5.104 -6.189 10.575 1.00 14.10 H new ATOM 0 HA ALA A 43 5.974 -8.774 10.328 1.00 3.02 H new ATOM 0 HB1 ALA A 43 3.711 -9.128 9.339 1.00 45.02 H new ATOM 0 HB2 ALA A 43 3.643 -8.031 10.739 1.00 45.02 H new ATOM 0 HB3 ALA A 43 3.555 -7.373 9.088 1.00 45.02 H new ATOM 638 N LEU A 44 5.738 -7.356 7.347 1.00 4.13 N ATOM 639 CA LEU A 44 6.102 -7.507 5.946 1.00 23.31 C ATOM 640 C LEU A 44 7.553 -7.109 5.665 1.00 25.42 C ATOM 641 O LEU A 44 7.966 -7.206 4.512 1.00 65.55 O ATOM 642 CB LEU A 44 5.165 -6.682 5.051 1.00 70.45 C ATOM 643 CG LEU A 44 3.668 -7.038 5.089 1.00 5.34 C ATOM 644 CD1 LEU A 44 2.933 -6.174 4.060 1.00 22.33 C ATOM 645 CD2 LEU A 44 3.418 -8.514 4.768 1.00 21.30 C ATOM 0 H LEU A 44 5.216 -6.504 7.549 1.00 4.13 H new ATOM 0 HA LEU A 44 5.999 -8.567 5.715 1.00 23.31 H new ATOM 0 HB2 LEU A 44 5.271 -5.633 5.327 1.00 70.45 H new ATOM 0 HB3 LEU A 44 5.510 -6.777 4.021 1.00 70.45 H new ATOM 0 HG LEU A 44 3.301 -6.850 6.098 1.00 5.34 H new ATOM 0 HD11 LEU A 44 1.870 -6.415 4.075 1.00 22.33 H new ATOM 0 HD12 LEU A 44 3.070 -5.121 4.305 1.00 22.33 H new ATOM 0 HD13 LEU A 44 3.335 -6.370 3.066 1.00 22.33 H new ATOM 0 HD21 LEU A 44 2.348 -8.719 4.807 1.00 21.30 H new ATOM 0 HD22 LEU A 44 3.794 -8.738 3.770 1.00 21.30 H new ATOM 0 HD23 LEU A 44 3.933 -9.138 5.499 1.00 21.30 H new ATOM 656 N LYS A 45 8.342 -6.651 6.644 1.00 33.51 N ATOM 657 CA LYS A 45 9.681 -6.087 6.437 1.00 43.11 C ATOM 658 C LYS A 45 9.655 -4.952 5.410 1.00 50.04 C ATOM 659 O LYS A 45 10.229 -5.036 4.315 1.00 33.34 O ATOM 660 CB LYS A 45 10.662 -7.202 6.067 1.00 64.51 C ATOM 661 CG LYS A 45 12.123 -6.797 6.272 1.00 5.43 C ATOM 662 CD LYS A 45 13.014 -7.897 5.696 1.00 63.51 C ATOM 663 CE LYS A 45 14.463 -7.425 5.700 1.00 42.21 C ATOM 664 NZ LYS A 45 15.318 -8.353 4.940 1.00 44.23 N ATOM 0 H LYS A 45 8.061 -6.662 7.624 1.00 33.51 H new ATOM 0 HA LYS A 45 10.029 -5.639 7.368 1.00 43.11 H new ATOM 0 HB2 LYS A 45 10.446 -8.084 6.669 1.00 64.51 H new ATOM 0 HB3 LYS A 45 10.510 -7.483 5.025 1.00 64.51 H new ATOM 0 HG2 LYS A 45 12.326 -5.847 5.778 1.00 5.43 H new ATOM 0 HG3 LYS A 45 12.332 -6.656 7.332 1.00 5.43 H new ATOM 0 HD2 LYS A 45 12.915 -8.808 6.286 1.00 63.51 H new ATOM 0 HD3 LYS A 45 12.701 -8.140 4.680 1.00 63.51 H new ATOM 0 HE2 LYS A 45 14.526 -6.427 5.266 1.00 42.21 H new ATOM 0 HE3 LYS A 45 14.823 -7.350 6.726 1.00 42.21 H new ATOM 0 HZ1 LYS A 45 16.300 -8.012 4.956 1.00 44.23 H new ATOM 0 HZ2 LYS A 45 15.273 -9.299 5.371 1.00 44.23 H new ATOM 0 HZ3 LYS A 45 14.985 -8.405 3.956 1.00 44.23 H new ATOM 674 N LEU A 46 8.964 -3.880 5.768 1.00 73.21 N ATOM 675 CA LEU A 46 8.854 -2.633 5.032 1.00 23.53 C ATOM 676 C LEU A 46 9.361 -1.518 5.941 1.00 63.35 C ATOM 677 O LEU A 46 9.977 -1.772 6.982 1.00 73.45 O ATOM 678 CB LEU A 46 7.390 -2.463 4.570 1.00 73.34 C ATOM 679 CG LEU A 46 7.130 -3.208 3.249 1.00 65.25 C ATOM 680 CD1 LEU A 46 5.652 -3.553 3.051 1.00 4.03 C ATOM 681 CD2 LEU A 46 7.636 -2.403 2.046 1.00 5.32 C ATOM 0 H LEU A 46 8.431 -3.859 6.637 1.00 73.21 H new ATOM 0 HA LEU A 46 9.462 -2.613 4.127 1.00 23.53 H new ATOM 0 HB2 LEU A 46 6.717 -2.839 5.341 1.00 73.34 H new ATOM 0 HB3 LEU A 46 7.167 -1.404 4.442 1.00 73.34 H new ATOM 0 HG LEU A 46 7.687 -4.143 3.315 1.00 65.25 H new ATOM 0 HD11 LEU A 46 5.524 -4.077 2.104 1.00 4.03 H new ATOM 0 HD12 LEU A 46 5.315 -4.191 3.868 1.00 4.03 H new ATOM 0 HD13 LEU A 46 5.063 -2.636 3.040 1.00 4.03 H new ATOM 0 HD21 LEU A 46 7.437 -2.957 1.128 1.00 5.32 H new ATOM 0 HD22 LEU A 46 7.122 -1.442 2.009 1.00 5.32 H new ATOM 0 HD23 LEU A 46 8.709 -2.237 2.145 1.00 5.32 H new ATOM 692 N SER A 47 9.154 -0.274 5.538 1.00 14.13 N ATOM 693 CA SER A 47 9.424 0.902 6.342 1.00 51.25 C ATOM 694 C SER A 47 8.146 1.743 6.321 1.00 13.12 C ATOM 695 O SER A 47 7.420 1.730 5.326 1.00 30.54 O ATOM 696 CB SER A 47 10.637 1.640 5.753 1.00 1.20 C ATOM 697 OG SER A 47 11.770 0.796 5.595 1.00 41.41 O ATOM 0 H SER A 47 8.782 -0.051 4.615 1.00 14.13 H new ATOM 0 HA SER A 47 9.676 0.664 7.375 1.00 51.25 H new ATOM 0 HB2 SER A 47 10.366 2.062 4.785 1.00 1.20 H new ATOM 0 HB3 SER A 47 10.899 2.475 6.402 1.00 1.20 H new ATOM 0 HG SER A 47 12.512 1.312 5.216 1.00 41.41 H new ATOM 702 N GLU A 48 7.869 2.502 7.380 1.00 74.23 N ATOM 703 CA GLU A 48 6.693 3.354 7.556 1.00 72.13 C ATOM 704 C GLU A 48 6.433 4.258 6.344 1.00 70.14 C ATOM 705 O GLU A 48 5.287 4.589 6.044 1.00 32.30 O ATOM 706 CB GLU A 48 6.938 4.269 8.762 1.00 24.21 C ATOM 707 CG GLU A 48 6.619 3.697 10.148 1.00 3.01 C ATOM 708 CD GLU A 48 6.851 4.774 11.218 1.00 62.53 C ATOM 709 OE1 GLU A 48 7.776 5.605 11.057 1.00 24.31 O ATOM 710 OE2 GLU A 48 6.054 4.880 12.179 1.00 64.45 O ATOM 0 H GLU A 48 8.495 2.541 8.184 1.00 74.23 H new ATOM 0 HA GLU A 48 5.832 2.700 7.690 1.00 72.13 H new ATOM 0 HB2 GLU A 48 7.986 4.568 8.752 1.00 24.21 H new ATOM 0 HB3 GLU A 48 6.347 5.175 8.625 1.00 24.21 H new ATOM 0 HG2 GLU A 48 5.585 3.354 10.181 1.00 3.01 H new ATOM 0 HG3 GLU A 48 7.249 2.830 10.348 1.00 3.01 H new ATOM 715 N VAL A 49 7.497 4.682 5.668 1.00 72.55 N ATOM 716 CA VAL A 49 7.482 5.489 4.461 1.00 73.14 C ATOM 717 C VAL A 49 6.909 4.669 3.322 1.00 22.44 C ATOM 718 O VAL A 49 5.961 5.107 2.683 1.00 24.44 O ATOM 719 CB VAL A 49 8.916 5.968 4.160 1.00 1.21 C ATOM 720 CG1 VAL A 49 9.101 6.522 2.743 1.00 65.44 C ATOM 721 CG2 VAL A 49 9.258 7.091 5.135 1.00 70.31 C ATOM 0 H VAL A 49 8.445 4.456 5.969 1.00 72.55 H new ATOM 0 HA VAL A 49 6.852 6.369 4.590 1.00 73.14 H new ATOM 0 HB VAL A 49 9.564 5.097 4.260 1.00 1.21 H new ATOM 0 HG11 VAL A 49 10.135 6.838 2.608 1.00 65.44 H new ATOM 0 HG12 VAL A 49 8.861 5.747 2.015 1.00 65.44 H new ATOM 0 HG13 VAL A 49 8.439 7.375 2.597 1.00 65.44 H new ATOM 0 HG21 VAL A 49 10.270 7.446 4.940 1.00 70.31 H new ATOM 0 HG22 VAL A 49 8.554 7.913 5.005 1.00 70.31 H new ATOM 0 HG23 VAL A 49 9.195 6.717 6.157 1.00 70.31 H new ATOM 731 N GLN A 50 7.470 3.490 3.066 1.00 34.20 N ATOM 732 CA GLN A 50 7.060 2.635 1.970 1.00 33.51 C ATOM 733 C GLN A 50 5.580 2.289 2.132 1.00 5.41 C ATOM 734 O GLN A 50 4.833 2.365 1.155 1.00 42.41 O ATOM 735 CB GLN A 50 7.939 1.376 1.950 1.00 54.23 C ATOM 736 CG GLN A 50 9.444 1.678 1.817 1.00 32.53 C ATOM 737 CD GLN A 50 9.988 1.239 0.463 1.00 3.14 C ATOM 738 OE1 GLN A 50 10.681 0.230 0.356 1.00 32.11 O ATOM 739 NE2 GLN A 50 9.713 1.972 -0.599 1.00 21.40 N ATOM 0 H GLN A 50 8.231 3.102 3.624 1.00 34.20 H new ATOM 0 HA GLN A 50 7.187 3.147 1.016 1.00 33.51 H new ATOM 0 HB2 GLN A 50 7.770 0.810 2.866 1.00 54.23 H new ATOM 0 HB3 GLN A 50 7.630 0.740 1.121 1.00 54.23 H new ATOM 0 HG2 GLN A 50 9.614 2.747 1.949 1.00 32.53 H new ATOM 0 HG3 GLN A 50 9.989 1.168 2.611 1.00 32.53 H new ATOM 0 HE21 GLN A 50 9.137 2.809 -0.506 1.00 21.40 H new ATOM 0 HE22 GLN A 50 10.076 1.702 -1.513 1.00 21.40 H new ATOM 746 N VAL A 51 5.152 1.996 3.370 1.00 65.12 N ATOM 747 CA VAL A 51 3.751 1.693 3.636 1.00 22.23 C ATOM 748 C VAL A 51 2.934 2.952 3.355 1.00 10.11 C ATOM 749 O VAL A 51 1.999 2.917 2.558 1.00 61.13 O ATOM 750 CB VAL A 51 3.534 1.115 5.054 1.00 21.32 C ATOM 751 CG1 VAL A 51 2.084 0.635 5.221 1.00 45.32 C ATOM 752 CG2 VAL A 51 4.436 -0.092 5.355 1.00 45.14 C ATOM 0 H VAL A 51 5.756 1.964 4.191 1.00 65.12 H new ATOM 0 HA VAL A 51 3.407 0.899 2.973 1.00 22.23 H new ATOM 0 HB VAL A 51 3.776 1.927 5.740 1.00 21.32 H new ATOM 0 HG11 VAL A 51 1.948 0.231 6.224 1.00 45.32 H new ATOM 0 HG12 VAL A 51 1.404 1.474 5.072 1.00 45.32 H new ATOM 0 HG13 VAL A 51 1.870 -0.141 4.485 1.00 45.32 H new ATOM 0 HG21 VAL A 51 4.237 -0.452 6.364 1.00 45.14 H new ATOM 0 HG22 VAL A 51 4.231 -0.887 4.639 1.00 45.14 H new ATOM 0 HG23 VAL A 51 5.481 0.206 5.276 1.00 45.14 H new ATOM 762 N LYS A 52 3.310 4.091 3.950 1.00 45.23 N ATOM 763 CA LYS A 52 2.612 5.354 3.748 1.00 64.24 C ATOM 764 C LYS A 52 2.420 5.625 2.261 1.00 4.30 C ATOM 765 O LYS A 52 1.290 5.813 1.831 1.00 62.53 O ATOM 766 CB LYS A 52 3.347 6.496 4.466 1.00 32.14 C ATOM 767 CG LYS A 52 2.571 7.816 4.317 1.00 25.30 C ATOM 768 CD LYS A 52 3.319 9.045 4.836 1.00 25.22 C ATOM 769 CE LYS A 52 4.397 9.450 3.821 1.00 71.12 C ATOM 770 NZ LYS A 52 4.898 10.818 4.059 1.00 62.55 N ATOM 0 H LYS A 52 4.107 4.156 4.583 1.00 45.23 H new ATOM 0 HA LYS A 52 1.618 5.289 4.190 1.00 64.24 H new ATOM 0 HB2 LYS A 52 3.464 6.253 5.522 1.00 32.14 H new ATOM 0 HB3 LYS A 52 4.349 6.608 4.052 1.00 32.14 H new ATOM 0 HG2 LYS A 52 2.333 7.967 3.264 1.00 25.30 H new ATOM 0 HG3 LYS A 52 1.624 7.730 4.849 1.00 25.30 H new ATOM 0 HD2 LYS A 52 2.623 9.869 4.993 1.00 25.22 H new ATOM 0 HD3 LYS A 52 3.776 8.826 5.801 1.00 25.22 H new ATOM 0 HE2 LYS A 52 5.227 8.746 3.874 1.00 71.12 H new ATOM 0 HE3 LYS A 52 3.988 9.385 2.813 1.00 71.12 H new ATOM 0 HZ1 LYS A 52 5.624 11.050 3.351 1.00 62.55 H new ATOM 0 HZ2 LYS A 52 4.111 11.494 3.983 1.00 62.55 H new ATOM 0 HZ3 LYS A 52 5.312 10.875 5.011 1.00 62.55 H new ATOM 780 N ILE A 53 3.495 5.697 1.484 1.00 42.22 N ATOM 781 CA ILE A 53 3.455 6.128 0.093 1.00 42.03 C ATOM 782 C ILE A 53 2.583 5.169 -0.728 1.00 51.24 C ATOM 783 O ILE A 53 1.824 5.619 -1.590 1.00 21.11 O ATOM 784 CB ILE A 53 4.901 6.248 -0.445 1.00 22.54 C ATOM 785 CG1 ILE A 53 5.680 7.325 0.350 1.00 62.31 C ATOM 786 CG2 ILE A 53 4.898 6.621 -1.943 1.00 34.21 C ATOM 787 CD1 ILE A 53 7.161 7.398 -0.021 1.00 52.41 C ATOM 0 H ILE A 53 4.431 5.454 1.808 1.00 42.22 H new ATOM 0 HA ILE A 53 2.995 7.113 0.009 1.00 42.03 H new ATOM 0 HB ILE A 53 5.389 5.281 -0.322 1.00 22.54 H new ATOM 0 HG12 ILE A 53 5.221 8.298 0.176 1.00 62.31 H new ATOM 0 HG13 ILE A 53 5.590 7.116 1.416 1.00 62.31 H new ATOM 0 HG21 ILE A 53 5.925 6.700 -2.300 1.00 34.21 H new ATOM 0 HG22 ILE A 53 4.375 5.850 -2.509 1.00 34.21 H new ATOM 0 HG23 ILE A 53 4.392 7.577 -2.079 1.00 34.21 H new ATOM 0 HD11 ILE A 53 7.647 8.172 0.573 1.00 52.41 H new ATOM 0 HD12 ILE A 53 7.634 6.437 0.179 1.00 52.41 H new ATOM 0 HD13 ILE A 53 7.259 7.637 -1.080 1.00 52.41 H new ATOM 798 N TRP A 54 2.646 3.864 -0.459 1.00 13.01 N ATOM 799 CA TRP A 54 1.781 2.911 -1.145 1.00 30.13 C ATOM 800 C TRP A 54 0.305 3.213 -0.857 1.00 23.34 C ATOM 801 O TRP A 54 -0.489 3.381 -1.790 1.00 62.52 O ATOM 802 CB TRP A 54 2.129 1.465 -0.783 1.00 62.44 C ATOM 803 CG TRP A 54 1.386 0.475 -1.623 1.00 3.01 C ATOM 804 CD1 TRP A 54 1.847 -0.115 -2.747 1.00 30.53 C ATOM 805 CD2 TRP A 54 0.052 -0.072 -1.411 1.00 54.01 C ATOM 806 NE1 TRP A 54 0.862 -0.925 -3.277 1.00 31.44 N ATOM 807 CE2 TRP A 54 -0.259 -0.958 -2.480 1.00 71.42 C ATOM 808 CE3 TRP A 54 -0.885 0.022 -0.366 1.00 34.11 C ATOM 809 CZ2 TRP A 54 -1.467 -1.668 -2.539 1.00 62.32 C ATOM 810 CZ3 TRP A 54 -2.058 -0.750 -0.366 1.00 31.33 C ATOM 811 CH2 TRP A 54 -2.377 -1.550 -1.478 1.00 4.14 C ATOM 0 H TRP A 54 3.281 3.449 0.222 1.00 13.01 H new ATOM 0 HA TRP A 54 1.951 3.024 -2.216 1.00 30.13 H new ATOM 0 HB2 TRP A 54 3.201 1.310 -0.905 1.00 62.44 H new ATOM 0 HB3 TRP A 54 1.900 1.291 0.268 1.00 62.44 H new ATOM 0 HD1 TRP A 54 2.832 0.025 -3.166 1.00 30.53 H new ATOM 0 HE1 TRP A 54 0.954 -1.437 -4.154 1.00 31.44 H new ATOM 0 HE3 TRP A 54 -0.699 0.701 0.453 1.00 34.11 H new ATOM 0 HZ2 TRP A 54 -1.693 -2.296 -3.388 1.00 62.32 H new ATOM 0 HZ3 TRP A 54 -2.717 -0.729 0.490 1.00 31.33 H new ATOM 0 HH2 TRP A 54 -3.321 -2.073 -1.515 1.00 4.14 H new ATOM 821 N PHE A 55 -0.067 3.308 0.425 1.00 52.23 N ATOM 822 CA PHE A 55 -1.444 3.583 0.827 1.00 52.35 C ATOM 823 C PHE A 55 -1.884 4.955 0.298 1.00 22.40 C ATOM 824 O PHE A 55 -3.017 5.085 -0.161 1.00 13.30 O ATOM 825 CB PHE A 55 -1.613 3.465 2.357 1.00 11.22 C ATOM 826 CG PHE A 55 -1.826 2.040 2.863 1.00 70.25 C ATOM 827 CD1 PHE A 55 -0.739 1.154 2.952 1.00 63.12 C ATOM 828 CD2 PHE A 55 -3.109 1.578 3.233 1.00 24.52 C ATOM 829 CE1 PHE A 55 -0.920 -0.171 3.363 1.00 10.43 C ATOM 830 CE2 PHE A 55 -3.297 0.240 3.634 1.00 44.11 C ATOM 831 CZ PHE A 55 -2.199 -0.631 3.687 1.00 1.42 C ATOM 0 H PHE A 55 0.578 3.196 1.207 1.00 52.23 H new ATOM 0 HA PHE A 55 -2.097 2.831 0.384 1.00 52.35 H new ATOM 0 HB2 PHE A 55 -0.729 3.880 2.840 1.00 11.22 H new ATOM 0 HB3 PHE A 55 -2.461 4.077 2.664 1.00 11.22 H new ATOM 0 HD1 PHE A 55 0.252 1.501 2.699 1.00 63.12 H new ATOM 0 HD2 PHE A 55 -3.951 2.254 3.208 1.00 24.52 H new ATOM 0 HE1 PHE A 55 -0.073 -0.837 3.430 1.00 10.43 H new ATOM 0 HE2 PHE A 55 -4.283 -0.113 3.899 1.00 44.11 H new ATOM 0 HZ PHE A 55 -2.343 -1.661 3.979 1.00 1.42 H new ATOM 840 N GLN A 56 -1.008 5.961 0.279 1.00 13.30 N ATOM 841 CA GLN A 56 -1.270 7.294 -0.250 1.00 74.25 C ATOM 842 C GLN A 56 -1.684 7.239 -1.722 1.00 64.31 C ATOM 843 O GLN A 56 -2.648 7.906 -2.116 1.00 44.21 O ATOM 844 CB GLN A 56 -0.011 8.164 -0.113 1.00 71.12 C ATOM 845 CG GLN A 56 0.188 8.797 1.266 1.00 4.24 C ATOM 846 CD GLN A 56 1.196 9.945 1.247 1.00 71.43 C ATOM 847 OE1 GLN A 56 0.945 10.960 1.892 1.00 50.45 O ATOM 848 NE2 GLN A 56 2.305 9.849 0.531 1.00 62.23 N ATOM 0 H GLN A 56 -0.062 5.862 0.646 1.00 13.30 H new ATOM 0 HA GLN A 56 -2.090 7.726 0.324 1.00 74.25 H new ATOM 0 HB2 GLN A 56 0.862 7.554 -0.346 1.00 71.12 H new ATOM 0 HB3 GLN A 56 -0.053 8.958 -0.859 1.00 71.12 H new ATOM 0 HG2 GLN A 56 -0.770 9.166 1.634 1.00 4.24 H new ATOM 0 HG3 GLN A 56 0.526 8.033 1.967 1.00 4.24 H new ATOM 0 HE21 GLN A 56 2.498 8.999 0.001 1.00 62.23 H new ATOM 0 HE22 GLN A 56 2.967 10.625 0.509 1.00 62.23 H new ATOM 855 N ASN A 57 -0.964 6.456 -2.529 1.00 73.42 N ATOM 856 CA ASN A 57 -1.207 6.307 -3.953 1.00 73.45 C ATOM 857 C ASN A 57 -2.535 5.597 -4.188 1.00 41.44 C ATOM 858 O ASN A 57 -3.316 6.005 -5.046 1.00 14.24 O ATOM 859 CB ASN A 57 -0.039 5.541 -4.587 1.00 54.41 C ATOM 860 CG ASN A 57 1.082 6.456 -5.061 1.00 10.13 C ATOM 861 OD1 ASN A 57 0.876 7.281 -5.955 1.00 50.14 O ATOM 862 ND2 ASN A 57 2.257 6.362 -4.463 1.00 21.51 N ATOM 0 H ASN A 57 -0.178 5.897 -2.195 1.00 73.42 H new ATOM 0 HA ASN A 57 -1.272 7.288 -4.423 1.00 73.45 H new ATOM 0 HB2 ASN A 57 0.360 4.832 -3.862 1.00 54.41 H new ATOM 0 HB3 ASN A 57 -0.408 4.960 -5.432 1.00 54.41 H new ATOM 0 HD21 ASN A 57 3.020 6.981 -4.738 1.00 21.51 H new ATOM 0 HD22 ASN A 57 2.401 5.671 -3.727 1.00 21.51 H new ATOM 868 N ARG A 58 -2.826 4.554 -3.412 1.00 42.01 N ATOM 869 CA ARG A 58 -4.114 3.867 -3.444 1.00 13.22 C ATOM 870 C ARG A 58 -5.261 4.799 -3.035 1.00 24.50 C ATOM 871 O ARG A 58 -6.292 4.844 -3.706 1.00 11.41 O ATOM 872 CB ARG A 58 -4.014 2.643 -2.523 1.00 24.44 C ATOM 873 CG ARG A 58 -3.506 1.374 -3.229 1.00 41.02 C ATOM 874 CD ARG A 58 -4.566 0.787 -4.171 1.00 23.14 C ATOM 875 NE ARG A 58 -4.340 -0.631 -4.512 1.00 15.10 N ATOM 876 CZ ARG A 58 -4.994 -1.665 -3.964 1.00 53.22 C ATOM 877 NH1 ARG A 58 -5.710 -1.502 -2.851 1.00 24.54 N ATOM 878 NH2 ARG A 58 -4.964 -2.865 -4.524 1.00 12.04 N ATOM 0 H ARG A 58 -2.169 4.160 -2.739 1.00 42.01 H new ATOM 0 HA ARG A 58 -4.342 3.546 -4.460 1.00 13.22 H new ATOM 0 HB2 ARG A 58 -3.347 2.878 -1.694 1.00 24.44 H new ATOM 0 HB3 ARG A 58 -4.996 2.441 -2.095 1.00 24.44 H new ATOM 0 HG2 ARG A 58 -2.605 1.609 -3.796 1.00 41.02 H new ATOM 0 HG3 ARG A 58 -3.229 0.629 -2.483 1.00 41.02 H new ATOM 0 HD2 ARG A 58 -5.547 0.887 -3.707 1.00 23.14 H new ATOM 0 HD3 ARG A 58 -4.587 1.373 -5.090 1.00 23.14 H new ATOM 0 HE ARG A 58 -3.633 -0.840 -5.217 1.00 15.10 H new ATOM 0 HH11 ARG A 58 -5.764 -0.584 -2.409 1.00 24.54 H new ATOM 0 HH12 ARG A 58 -6.204 -2.295 -2.442 1.00 24.54 H new ATOM 0 HH21 ARG A 58 -4.438 -3.013 -5.385 1.00 12.04 H new ATOM 0 HH22 ARG A 58 -5.467 -3.641 -4.094 1.00 12.04 H new ATOM 889 N ARG A 59 -5.105 5.571 -1.956 1.00 50.45 N ATOM 890 CA ARG A 59 -6.134 6.490 -1.460 1.00 23.50 C ATOM 891 C ARG A 59 -6.516 7.523 -2.518 1.00 31.51 C ATOM 892 O ARG A 59 -7.688 7.895 -2.572 1.00 1.32 O ATOM 893 CB ARG A 59 -5.668 7.178 -0.161 1.00 52.33 C ATOM 894 CG ARG A 59 -6.192 6.512 1.123 1.00 1.44 C ATOM 895 CD ARG A 59 -7.638 6.899 1.454 1.00 53.12 C ATOM 896 NE ARG A 59 -7.886 6.948 2.904 1.00 51.13 N ATOM 897 CZ ARG A 59 -7.892 8.037 3.685 1.00 44.45 C ATOM 898 NH1 ARG A 59 -7.631 9.245 3.198 1.00 42.41 N ATOM 899 NH2 ARG A 59 -8.145 7.902 4.979 1.00 63.25 N ATOM 0 H ARG A 59 -4.252 5.576 -1.396 1.00 50.45 H new ATOM 0 HA ARG A 59 -7.025 5.904 -1.237 1.00 23.50 H new ATOM 0 HB2 ARG A 59 -4.578 7.184 -0.136 1.00 52.33 H new ATOM 0 HB3 ARG A 59 -5.992 8.219 -0.177 1.00 52.33 H new ATOM 0 HG2 ARG A 59 -6.127 5.429 1.016 1.00 1.44 H new ATOM 0 HG3 ARG A 59 -5.548 6.789 1.958 1.00 1.44 H new ATOM 0 HD2 ARG A 59 -7.860 7.872 1.017 1.00 53.12 H new ATOM 0 HD3 ARG A 59 -8.318 6.181 0.996 1.00 53.12 H new ATOM 0 HE ARG A 59 -8.073 6.057 3.364 1.00 51.13 H new ATOM 0 HH11 ARG A 59 -7.419 9.361 2.207 1.00 42.41 H new ATOM 0 HH12 ARG A 59 -7.642 10.057 3.815 1.00 42.41 H new ATOM 0 HH21 ARG A 59 -8.332 6.978 5.368 1.00 63.25 H new ATOM 0 HH22 ARG A 59 -8.153 8.722 5.585 1.00 63.25 H new ATOM 910 N ALA A 60 -5.576 7.968 -3.359 1.00 71.31 N ATOM 911 CA ALA A 60 -5.868 8.903 -4.441 1.00 62.41 C ATOM 912 C ALA A 60 -6.948 8.330 -5.368 1.00 45.43 C ATOM 913 O ALA A 60 -7.997 8.954 -5.548 1.00 53.35 O ATOM 914 CB ALA A 60 -4.583 9.261 -5.200 1.00 42.04 C ATOM 0 H ALA A 60 -4.596 7.689 -3.306 1.00 71.31 H new ATOM 0 HA ALA A 60 -6.263 9.827 -4.018 1.00 62.41 H new ATOM 0 HB1 ALA A 60 -4.818 9.959 -6.004 1.00 42.04 H new ATOM 0 HB2 ALA A 60 -3.872 9.722 -4.515 1.00 42.04 H new ATOM 0 HB3 ALA A 60 -4.145 8.356 -5.622 1.00 42.04 H new ATOM 920 N LYS A 61 -6.720 7.123 -5.902 1.00 31.32 N ATOM 921 CA LYS A 61 -7.696 6.404 -6.722 1.00 23.32 C ATOM 922 C LYS A 61 -9.002 6.203 -5.957 1.00 73.43 C ATOM 923 O LYS A 61 -10.055 6.509 -6.504 1.00 63.34 O ATOM 924 CB LYS A 61 -7.076 5.093 -7.245 1.00 64.54 C ATOM 925 CG LYS A 61 -8.038 4.206 -8.060 1.00 74.11 C ATOM 926 CD LYS A 61 -7.269 3.315 -9.053 1.00 42.14 C ATOM 927 CE LYS A 61 -8.143 2.192 -9.636 1.00 20.21 C ATOM 928 NZ LYS A 61 -7.682 1.773 -10.979 1.00 31.50 N ATOM 0 H LYS A 61 -5.844 6.616 -5.774 1.00 31.32 H new ATOM 0 HA LYS A 61 -7.955 6.999 -7.598 1.00 23.32 H new ATOM 0 HB2 LYS A 61 -6.214 5.337 -7.866 1.00 64.54 H new ATOM 0 HB3 LYS A 61 -6.705 4.519 -6.396 1.00 64.54 H new ATOM 0 HG2 LYS A 61 -8.622 3.581 -7.384 1.00 74.11 H new ATOM 0 HG3 LYS A 61 -8.744 4.834 -8.603 1.00 74.11 H new ATOM 0 HD2 LYS A 61 -6.884 3.931 -9.866 1.00 42.14 H new ATOM 0 HD3 LYS A 61 -6.407 2.876 -8.550 1.00 42.14 H new ATOM 0 HE2 LYS A 61 -8.128 1.334 -8.963 1.00 20.21 H new ATOM 0 HE3 LYS A 61 -9.177 2.531 -9.697 1.00 20.21 H new ATOM 0 HZ1 LYS A 61 -8.298 1.015 -11.336 1.00 31.50 H new ATOM 0 HZ2 LYS A 61 -7.720 2.585 -11.628 1.00 31.50 H new ATOM 0 HZ3 LYS A 61 -6.704 1.425 -10.917 1.00 31.50 H new ATOM 938 N TRP A 62 -8.963 5.794 -4.682 1.00 10.43 N ATOM 939 CA TRP A 62 -10.181 5.567 -3.895 1.00 21.41 C ATOM 940 C TRP A 62 -11.081 6.796 -3.922 1.00 5.30 C ATOM 941 O TRP A 62 -12.278 6.668 -4.180 1.00 73.31 O ATOM 942 CB TRP A 62 -9.852 5.210 -2.444 1.00 14.43 C ATOM 943 CG TRP A 62 -11.017 5.130 -1.505 1.00 64.53 C ATOM 944 CD1 TRP A 62 -12.065 4.284 -1.595 1.00 24.42 C ATOM 945 CD2 TRP A 62 -11.270 5.945 -0.324 1.00 4.43 C ATOM 946 NE1 TRP A 62 -12.907 4.482 -0.522 1.00 44.04 N ATOM 947 CE2 TRP A 62 -12.423 5.439 0.338 1.00 22.41 C ATOM 948 CE3 TRP A 62 -10.631 7.054 0.265 1.00 10.43 C ATOM 949 CZ2 TRP A 62 -12.846 5.920 1.585 1.00 3.14 C ATOM 950 CZ3 TRP A 62 -11.038 7.545 1.519 1.00 11.22 C ATOM 951 CH2 TRP A 62 -12.119 6.954 2.197 1.00 21.20 C ATOM 0 H TRP A 62 -8.098 5.613 -4.173 1.00 10.43 H new ATOM 0 HA TRP A 62 -10.705 4.727 -4.350 1.00 21.41 H new ATOM 0 HB2 TRP A 62 -9.337 4.249 -2.435 1.00 14.43 H new ATOM 0 HB3 TRP A 62 -9.151 5.950 -2.059 1.00 14.43 H new ATOM 0 HD1 TRP A 62 -12.220 3.564 -2.385 1.00 24.42 H new ATOM 0 HE1 TRP A 62 -13.783 3.979 -0.383 1.00 44.04 H new ATOM 0 HE3 TRP A 62 -9.815 7.535 -0.255 1.00 10.43 H new ATOM 0 HZ2 TRP A 62 -13.717 5.502 2.067 1.00 3.14 H new ATOM 0 HZ3 TRP A 62 -10.517 8.380 1.963 1.00 11.22 H new ATOM 0 HH2 TRP A 62 -12.389 7.294 3.186 1.00 21.20 H new ATOM 961 N LYS A 63 -10.521 7.991 -3.688 1.00 22.20 N ATOM 962 CA LYS A 63 -11.313 9.217 -3.679 1.00 13.12 C ATOM 963 C LYS A 63 -12.067 9.417 -4.991 1.00 30.20 C ATOM 964 O LYS A 63 -13.218 9.830 -4.951 1.00 61.14 O ATOM 965 CB LYS A 63 -10.458 10.438 -3.305 1.00 24.20 C ATOM 966 CG LYS A 63 -9.994 10.347 -1.838 1.00 34.30 C ATOM 967 CD LYS A 63 -10.058 11.691 -1.096 1.00 34.32 C ATOM 968 CE LYS A 63 -9.953 11.419 0.409 1.00 45.11 C ATOM 969 NZ LYS A 63 -9.835 12.653 1.211 1.00 61.25 N ATOM 0 H LYS A 63 -9.527 8.129 -3.504 1.00 22.20 H new ATOM 0 HA LYS A 63 -12.069 9.110 -2.901 1.00 13.12 H new ATOM 0 HB2 LYS A 63 -9.591 10.497 -3.963 1.00 24.20 H new ATOM 0 HB3 LYS A 63 -11.034 11.351 -3.454 1.00 24.20 H new ATOM 0 HG2 LYS A 63 -10.613 9.620 -1.313 1.00 34.30 H new ATOM 0 HG3 LYS A 63 -8.971 9.973 -1.810 1.00 34.30 H new ATOM 0 HD2 LYS A 63 -9.247 12.343 -1.421 1.00 34.32 H new ATOM 0 HD3 LYS A 63 -10.991 12.206 -1.324 1.00 34.32 H new ATOM 0 HE2 LYS A 63 -10.832 10.863 0.734 1.00 45.11 H new ATOM 0 HE3 LYS A 63 -9.087 10.785 0.599 1.00 45.11 H new ATOM 0 HZ1 LYS A 63 -9.768 12.407 2.219 1.00 61.25 H new ATOM 0 HZ2 LYS A 63 -8.982 13.173 0.924 1.00 61.25 H new ATOM 0 HZ3 LYS A 63 -10.673 13.249 1.056 1.00 61.25 H new