USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=11 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 Set 1.1: A 38 SER OG : rot 54:sc= 1.12 USER MOD Set 1.2: A 42 HIS : no HD1:sc= 0.495 K(o=1.6,f=-0.81) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0977 USER MOD Single : A 16 SER OG : rot 180:sc= 0.119 USER MOD Single : A 18 GLN : amide:sc= -0.473 K(o=-0.47,f=-2.6) USER MOD Single : A 24 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0127) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -132:sc= 1.24 (180deg=-0.248) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0567) 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= 0.0479 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,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= -1.77 X(o=-1.8,f=-1.6) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.0387 K(o=-0.039,f=-0.61) 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 12.869 -0.946 -3.795 1.00 72.40 N ATOM 173 CA ALA A 13 11.959 -0.494 -2.748 1.00 22.13 C ATOM 174 C ALA A 13 11.233 -1.648 -2.028 1.00 45.51 C ATOM 175 O ALA A 13 11.642 -2.071 -0.941 1.00 44.42 O ATOM 176 CB ALA A 13 11.027 0.572 -3.332 1.00 12.41 C ATOM 0 HA ALA A 13 12.537 -0.034 -1.946 1.00 22.13 H new ATOM 0 HB1 ALA A 13 10.341 0.919 -2.559 1.00 12.41 H new ATOM 0 HB2 ALA A 13 11.618 1.412 -3.696 1.00 12.41 H new ATOM 0 HB3 ALA A 13 10.458 0.145 -4.157 1.00 12.41 H new ATOM 182 N PHE A 14 10.160 -2.147 -2.620 1.00 30.22 N ATOM 183 CA PHE A 14 9.244 -3.158 -2.090 1.00 23.41 C ATOM 184 C PHE A 14 9.666 -4.552 -2.582 1.00 74.31 C ATOM 185 O PHE A 14 10.817 -4.721 -2.991 1.00 43.51 O ATOM 186 CB PHE A 14 7.808 -2.770 -2.452 1.00 51.55 C ATOM 187 CG PHE A 14 7.367 -1.429 -1.894 1.00 11.32 C ATOM 188 CD1 PHE A 14 7.626 -0.252 -2.617 1.00 41.14 C ATOM 189 CD2 PHE A 14 6.703 -1.350 -0.654 1.00 73.22 C ATOM 190 CE1 PHE A 14 7.226 0.997 -2.107 1.00 3.51 C ATOM 191 CE2 PHE A 14 6.270 -0.107 -0.158 1.00 50.33 C ATOM 192 CZ PHE A 14 6.536 1.070 -0.881 1.00 54.31 C ATOM 0 H PHE A 14 9.882 -1.837 -3.551 1.00 30.22 H new ATOM 0 HA PHE A 14 9.289 -3.202 -1.002 1.00 23.41 H new ATOM 0 HB2 PHE A 14 7.712 -2.749 -3.538 1.00 51.55 H new ATOM 0 HB3 PHE A 14 7.132 -3.543 -2.087 1.00 51.55 H new ATOM 0 HD1 PHE A 14 8.134 -0.306 -3.568 1.00 41.14 H new ATOM 0 HD2 PHE A 14 6.526 -2.248 -0.081 1.00 73.22 H new ATOM 0 HE1 PHE A 14 7.448 1.900 -2.656 1.00 3.51 H new ATOM 0 HE2 PHE A 14 5.733 -0.056 0.778 1.00 50.33 H new ATOM 0 HZ PHE A 14 6.212 2.026 -0.497 1.00 54.31 H new ATOM 201 N THR A 15 8.798 -5.566 -2.495 1.00 4.53 N ATOM 202 CA THR A 15 9.020 -6.855 -3.152 1.00 42.53 C ATOM 203 C THR A 15 7.758 -7.291 -3.902 1.00 12.14 C ATOM 204 O THR A 15 6.735 -6.618 -3.834 1.00 54.30 O ATOM 205 CB THR A 15 9.540 -7.933 -2.180 1.00 64.11 C ATOM 206 OG1 THR A 15 8.507 -8.739 -1.662 1.00 30.35 O ATOM 207 CG2 THR A 15 10.250 -7.430 -0.928 1.00 73.23 C ATOM 0 H THR A 15 7.926 -5.515 -1.969 1.00 4.53 H new ATOM 0 HA THR A 15 9.815 -6.726 -3.886 1.00 42.53 H new ATOM 0 HB THR A 15 10.240 -8.462 -2.826 1.00 64.11 H new ATOM 0 HG1 THR A 15 8.887 -9.407 -1.054 1.00 30.35 H new ATOM 0 HG21 THR A 15 10.569 -8.280 -0.324 1.00 73.23 H new ATOM 0 HG22 THR A 15 11.121 -6.842 -1.215 1.00 73.23 H new ATOM 0 HG23 THR A 15 9.568 -6.809 -0.348 1.00 73.23 H new ATOM 215 N SER A 16 7.810 -8.422 -4.609 1.00 21.44 N ATOM 216 CA SER A 16 6.649 -9.046 -5.238 1.00 34.01 C ATOM 217 C SER A 16 5.658 -9.628 -4.234 1.00 11.43 C ATOM 218 O SER A 16 4.478 -9.761 -4.547 1.00 71.00 O ATOM 219 CB SER A 16 7.101 -10.164 -6.193 1.00 74.21 C ATOM 220 OG SER A 16 8.476 -10.502 -6.061 1.00 2.33 O ATOM 0 H SER A 16 8.677 -8.937 -4.762 1.00 21.44 H new ATOM 0 HA SER A 16 6.137 -8.253 -5.783 1.00 34.01 H new ATOM 0 HB2 SER A 16 6.497 -11.053 -6.010 1.00 74.21 H new ATOM 0 HB3 SER A 16 6.908 -9.854 -7.220 1.00 74.21 H new ATOM 0 HG SER A 16 8.699 -11.218 -6.692 1.00 2.33 H new ATOM 225 N GLU A 17 6.118 -10.015 -3.048 1.00 61.01 N ATOM 226 CA GLU A 17 5.224 -10.373 -1.959 1.00 11.54 C ATOM 227 C GLU A 17 4.560 -9.092 -1.503 1.00 2.51 C ATOM 228 O GLU A 17 3.339 -8.980 -1.546 1.00 44.51 O ATOM 229 CB GLU A 17 6.035 -11.011 -0.833 1.00 42.52 C ATOM 230 CG GLU A 17 6.396 -12.457 -1.173 1.00 10.11 C ATOM 231 CD GLU A 17 7.750 -12.829 -0.592 1.00 71.32 C ATOM 232 OE1 GLU A 17 8.767 -12.683 -1.313 1.00 21.34 O ATOM 233 OE2 GLU A 17 7.850 -13.365 0.531 1.00 5.32 O ATOM 0 H GLU A 17 7.109 -10.088 -2.819 1.00 61.01 H new ATOM 0 HA GLU A 17 4.468 -11.095 -2.268 1.00 11.54 H new ATOM 0 HB2 GLU A 17 6.945 -10.435 -0.663 1.00 42.52 H new ATOM 0 HB3 GLU A 17 5.462 -10.983 0.094 1.00 42.52 H new ATOM 0 HG2 GLU A 17 5.631 -13.128 -0.782 1.00 10.11 H new ATOM 0 HG3 GLU A 17 6.412 -12.587 -2.255 1.00 10.11 H new ATOM 238 N GLN A 18 5.369 -8.096 -1.133 1.00 24.12 N ATOM 239 CA GLN A 18 4.811 -6.917 -0.490 1.00 74.02 C ATOM 240 C GLN A 18 3.865 -6.173 -1.435 1.00 52.52 C ATOM 241 O GLN A 18 2.837 -5.679 -1.003 1.00 54.42 O ATOM 242 CB GLN A 18 5.947 -5.996 -0.033 1.00 12.34 C ATOM 243 CG GLN A 18 6.887 -6.613 1.010 1.00 44.43 C ATOM 244 CD GLN A 18 8.054 -5.684 1.368 1.00 63.14 C ATOM 245 OE1 GLN A 18 8.383 -4.739 0.651 1.00 3.34 O ATOM 246 NE2 GLN A 18 8.764 -5.964 2.444 1.00 71.01 N ATOM 0 H GLN A 18 6.380 -8.085 -1.264 1.00 24.12 H new ATOM 0 HA GLN A 18 4.233 -7.232 0.379 1.00 74.02 H new ATOM 0 HB2 GLN A 18 6.533 -5.704 -0.904 1.00 12.34 H new ATOM 0 HB3 GLN A 18 5.515 -5.085 0.380 1.00 12.34 H new ATOM 0 HG2 GLN A 18 6.321 -6.846 1.912 1.00 44.43 H new ATOM 0 HG3 GLN A 18 7.280 -7.555 0.628 1.00 44.43 H new ATOM 0 HE21 GLN A 18 8.497 -6.746 3.042 1.00 71.01 H new ATOM 0 HE22 GLN A 18 9.580 -5.399 2.678 1.00 71.01 H new ATOM 253 N LEU A 19 4.169 -6.050 -2.724 1.00 71.13 N ATOM 254 CA LEU A 19 3.318 -5.281 -3.634 1.00 63.34 C ATOM 255 C LEU A 19 2.038 -6.027 -3.995 1.00 10.23 C ATOM 256 O LEU A 19 1.106 -5.401 -4.487 1.00 1.34 O ATOM 257 CB LEU A 19 4.119 -4.932 -4.896 1.00 33.15 C ATOM 258 CG LEU A 19 5.148 -3.822 -4.637 1.00 43.10 C ATOM 259 CD1 LEU A 19 6.161 -3.796 -5.785 1.00 24.45 C ATOM 260 CD2 LEU A 19 4.498 -2.439 -4.517 1.00 61.03 C ATOM 0 H LEU A 19 4.990 -6.468 -3.161 1.00 71.13 H new ATOM 0 HA LEU A 19 3.012 -4.367 -3.126 1.00 63.34 H new ATOM 0 HB2 LEU A 19 4.631 -5.823 -5.258 1.00 33.15 H new ATOM 0 HB3 LEU A 19 3.435 -4.615 -5.683 1.00 33.15 H new ATOM 0 HG LEU A 19 5.637 -4.044 -3.688 1.00 43.10 H new ATOM 0 HD11 LEU A 19 6.894 -3.009 -5.606 1.00 24.45 H new ATOM 0 HD12 LEU A 19 6.669 -4.759 -5.844 1.00 24.45 H new ATOM 0 HD13 LEU A 19 5.642 -3.601 -6.724 1.00 24.45 H new ATOM 0 HD21 LEU A 19 5.268 -1.690 -4.334 1.00 61.03 H new ATOM 0 HD22 LEU A 19 3.973 -2.202 -5.443 1.00 61.03 H new ATOM 0 HD23 LEU A 19 3.789 -2.441 -3.689 1.00 61.03 H new ATOM 271 N LEU A 20 1.982 -7.339 -3.758 1.00 14.35 N ATOM 272 CA LEU A 20 0.777 -8.142 -3.941 1.00 73.43 C ATOM 273 C LEU A 20 -0.071 -8.154 -2.667 1.00 64.02 C ATOM 274 O LEU A 20 -1.297 -8.203 -2.744 1.00 65.24 O ATOM 275 CB LEU A 20 1.197 -9.565 -4.329 1.00 31.45 C ATOM 276 CG LEU A 20 -0.016 -10.471 -4.633 1.00 52.41 C ATOM 277 CD1 LEU A 20 0.190 -11.219 -5.951 1.00 5.45 C ATOM 278 CD2 LEU A 20 -0.244 -11.479 -3.504 1.00 50.54 C ATOM 0 H LEU A 20 2.783 -7.878 -3.430 1.00 14.35 H new ATOM 0 HA LEU A 20 0.165 -7.709 -4.732 1.00 73.43 H new ATOM 0 HB2 LEU A 20 1.846 -9.524 -5.204 1.00 31.45 H new ATOM 0 HB3 LEU A 20 1.781 -10.003 -3.519 1.00 31.45 H new ATOM 0 HG LEU A 20 -0.895 -9.832 -4.716 1.00 52.41 H new ATOM 0 HD11 LEU A 20 -0.675 -11.852 -6.149 1.00 5.45 H new ATOM 0 HD12 LEU A 20 0.307 -10.501 -6.763 1.00 5.45 H new ATOM 0 HD13 LEU A 20 1.085 -11.838 -5.882 1.00 5.45 H new ATOM 0 HD21 LEU A 20 -1.104 -12.105 -3.743 1.00 50.54 H new ATOM 0 HD22 LEU A 20 0.641 -12.106 -3.392 1.00 50.54 H new ATOM 0 HD23 LEU A 20 -0.431 -10.945 -2.572 1.00 50.54 H new ATOM 289 N GLU A 21 0.561 -8.143 -1.495 1.00 12.15 N ATOM 290 CA GLU A 21 -0.145 -8.105 -0.220 1.00 53.22 C ATOM 291 C GLU A 21 -0.825 -6.730 -0.047 1.00 43.31 C ATOM 292 O GLU A 21 -1.952 -6.632 0.430 1.00 65.04 O ATOM 293 CB GLU A 21 0.802 -8.526 0.899 1.00 22.43 C ATOM 294 CG GLU A 21 1.475 -7.411 1.655 1.00 63.22 C ATOM 295 CD GLU A 21 0.586 -6.885 2.802 1.00 31.20 C ATOM 296 OE1 GLU A 21 0.244 -7.685 3.712 1.00 31.04 O ATOM 297 OE2 GLU A 21 0.277 -5.677 2.817 1.00 25.01 O ATOM 0 H GLU A 21 1.577 -8.160 -1.405 1.00 12.15 H new ATOM 0 HA GLU A 21 -0.961 -8.827 -0.185 1.00 53.22 H new ATOM 0 HB2 GLU A 21 0.243 -9.134 1.611 1.00 22.43 H new ATOM 0 HB3 GLU A 21 1.575 -9.165 0.472 1.00 22.43 H new ATOM 0 HG2 GLU A 21 2.422 -7.766 2.061 1.00 63.22 H new ATOM 0 HG3 GLU A 21 1.708 -6.595 0.971 1.00 63.22 H new ATOM 302 N LEU A 22 -0.160 -5.670 -0.511 1.00 32.40 N ATOM 303 CA LEU A 22 -0.538 -4.282 -0.248 1.00 64.33 C ATOM 304 C LEU A 22 -1.855 -3.969 -0.938 1.00 72.03 C ATOM 305 O LEU A 22 -2.742 -3.363 -0.335 1.00 41.21 O ATOM 306 CB LEU A 22 0.567 -3.311 -0.719 1.00 70.12 C ATOM 307 CG LEU A 22 1.350 -2.663 0.455 1.00 72.41 C ATOM 308 CD1 LEU A 22 2.154 -3.668 1.282 1.00 50.13 C ATOM 309 CD2 LEU A 22 2.253 -1.508 -0.010 1.00 30.30 C ATOM 0 H LEU A 22 0.674 -5.756 -1.092 1.00 32.40 H new ATOM 0 HA LEU A 22 -0.661 -4.151 0.827 1.00 64.33 H new ATOM 0 HB2 LEU A 22 1.265 -3.848 -1.361 1.00 70.12 H new ATOM 0 HB3 LEU A 22 0.117 -2.525 -1.325 1.00 70.12 H new ATOM 0 HG LEU A 22 0.581 -2.254 1.110 1.00 72.41 H new ATOM 0 HD11 LEU A 22 2.675 -3.145 2.084 1.00 50.13 H new ATOM 0 HD12 LEU A 22 1.479 -4.409 1.710 1.00 50.13 H new ATOM 0 HD13 LEU A 22 2.881 -4.167 0.642 1.00 50.13 H new ATOM 0 HD21 LEU A 22 2.778 -1.089 0.848 1.00 30.30 H new ATOM 0 HD22 LEU A 22 2.978 -1.882 -0.733 1.00 30.30 H new ATOM 0 HD23 LEU A 22 1.643 -0.734 -0.475 1.00 30.30 H new ATOM 320 N GLU A 23 -2.005 -4.380 -2.197 1.00 32.35 N ATOM 321 CA GLU A 23 -3.247 -4.206 -2.938 1.00 10.11 C ATOM 322 C GLU A 23 -4.401 -4.993 -2.310 1.00 44.33 C ATOM 323 O GLU A 23 -5.562 -4.634 -2.506 1.00 24.11 O ATOM 324 CB GLU A 23 -3.036 -4.556 -4.419 1.00 4.55 C ATOM 325 CG GLU A 23 -2.437 -5.939 -4.705 1.00 42.41 C ATOM 326 CD GLU A 23 -2.679 -6.361 -6.172 1.00 23.42 C ATOM 327 OE1 GLU A 23 -2.181 -5.701 -7.115 1.00 34.41 O ATOM 328 OE2 GLU A 23 -3.459 -7.304 -6.442 1.00 52.31 O ATOM 0 H GLU A 23 -1.267 -4.842 -2.729 1.00 32.35 H new ATOM 0 HA GLU A 23 -3.535 -3.156 -2.883 1.00 10.11 H new ATOM 0 HB2 GLU A 23 -3.997 -4.486 -4.929 1.00 4.55 H new ATOM 0 HB3 GLU A 23 -2.385 -3.802 -4.861 1.00 4.55 H new ATOM 0 HG2 GLU A 23 -1.367 -5.924 -4.500 1.00 42.41 H new ATOM 0 HG3 GLU A 23 -2.880 -6.676 -4.034 1.00 42.41 H new ATOM 333 N LYS A 24 -4.097 -6.043 -1.543 1.00 71.33 N ATOM 334 CA LYS A 24 -5.052 -6.830 -0.765 1.00 63.23 C ATOM 335 C LYS A 24 -5.528 -6.077 0.467 1.00 54.51 C ATOM 336 O LYS A 24 -6.704 -6.196 0.805 1.00 70.42 O ATOM 337 CB LYS A 24 -4.383 -8.167 -0.382 1.00 1.12 C ATOM 338 CG LYS A 24 -5.224 -9.407 -0.705 1.00 13.53 C ATOM 339 CD LYS A 24 -4.343 -10.640 -0.959 1.00 12.14 C ATOM 340 CE LYS A 24 -3.503 -10.575 -2.250 1.00 53.30 C ATOM 341 NZ LYS A 24 -4.332 -10.542 -3.473 1.00 33.35 N ATOM 0 H LYS A 24 -3.139 -6.380 -1.444 1.00 71.33 H new ATOM 0 HA LYS A 24 -5.939 -7.022 -1.368 1.00 63.23 H new ATOM 0 HB2 LYS A 24 -3.428 -8.244 -0.902 1.00 1.12 H new ATOM 0 HB3 LYS A 24 -4.165 -8.158 0.686 1.00 1.12 H new ATOM 0 HG2 LYS A 24 -5.905 -9.610 0.121 1.00 13.53 H new ATOM 0 HG3 LYS A 24 -5.838 -9.211 -1.584 1.00 13.53 H new ATOM 0 HD2 LYS A 24 -3.671 -10.771 -0.111 1.00 12.14 H new ATOM 0 HD3 LYS A 24 -4.980 -11.523 -1.000 1.00 12.14 H new ATOM 0 HE2 LYS A 24 -2.870 -9.688 -2.222 1.00 53.30 H new ATOM 0 HE3 LYS A 24 -2.839 -11.439 -2.290 1.00 53.30 H new ATOM 0 HZ1 LYS A 24 -3.716 -10.567 -4.311 1.00 33.35 H new ATOM 0 HZ2 LYS A 24 -4.966 -11.366 -3.485 1.00 33.35 H new ATOM 0 HZ3 LYS A 24 -4.898 -9.669 -3.485 1.00 33.35 H new ATOM 351 N GLU A 25 -4.680 -5.280 1.111 1.00 43.11 N ATOM 352 CA GLU A 25 -5.067 -4.594 2.340 1.00 1.22 C ATOM 353 C GLU A 25 -5.761 -3.260 2.086 1.00 30.03 C ATOM 354 O GLU A 25 -6.433 -2.745 2.987 1.00 64.24 O ATOM 355 CB GLU A 25 -3.857 -4.474 3.283 1.00 51.45 C ATOM 356 CG GLU A 25 -3.445 -5.864 3.806 1.00 1.34 C ATOM 357 CD GLU A 25 -4.635 -6.593 4.433 1.00 43.23 C ATOM 358 OE1 GLU A 25 -5.003 -6.218 5.566 1.00 50.51 O ATOM 359 OE2 GLU A 25 -5.285 -7.417 3.740 1.00 34.22 O ATOM 0 H GLU A 25 -3.725 -5.094 0.804 1.00 43.11 H new ATOM 0 HA GLU A 25 -5.820 -5.204 2.840 1.00 1.22 H new ATOM 0 HB2 GLU A 25 -3.021 -4.014 2.756 1.00 51.45 H new ATOM 0 HB3 GLU A 25 -4.104 -3.821 4.121 1.00 51.45 H new ATOM 0 HG2 GLU A 25 -3.041 -6.459 2.987 1.00 1.34 H new ATOM 0 HG3 GLU A 25 -2.650 -5.757 4.544 1.00 1.34 H new ATOM 364 N PHE A 26 -5.690 -2.720 0.864 1.00 12.11 N ATOM 365 CA PHE A 26 -6.526 -1.591 0.469 1.00 44.52 C ATOM 366 C PHE A 26 -7.933 -2.093 0.138 1.00 61.12 C ATOM 367 O PHE A 26 -8.354 -2.078 -1.026 1.00 44.54 O ATOM 368 CB PHE A 26 -5.892 -0.828 -0.705 1.00 2.22 C ATOM 369 CG PHE A 26 -6.580 0.491 -1.003 1.00 30.14 C ATOM 370 CD1 PHE A 26 -6.648 1.476 -0.001 1.00 31.01 C ATOM 371 CD2 PHE A 26 -7.184 0.727 -2.254 1.00 51.55 C ATOM 372 CE1 PHE A 26 -7.319 2.684 -0.237 1.00 43.33 C ATOM 373 CE2 PHE A 26 -7.863 1.937 -2.486 1.00 32.31 C ATOM 374 CZ PHE A 26 -7.936 2.910 -1.475 1.00 14.30 C ATOM 0 H PHE A 26 -5.060 -3.051 0.133 1.00 12.11 H new ATOM 0 HA PHE A 26 -6.603 -0.885 1.296 1.00 44.52 H new ATOM 0 HB2 PHE A 26 -4.842 -0.640 -0.483 1.00 2.22 H new ATOM 0 HB3 PHE A 26 -5.922 -1.455 -1.596 1.00 2.22 H new ATOM 0 HD1 PHE A 26 -6.180 1.300 0.956 1.00 31.01 H new ATOM 0 HD2 PHE A 26 -7.126 -0.019 -3.033 1.00 51.55 H new ATOM 0 HE1 PHE A 26 -7.360 3.439 0.534 1.00 43.33 H new ATOM 0 HE2 PHE A 26 -8.329 2.118 -3.443 1.00 32.31 H new ATOM 0 HZ PHE A 26 -8.468 3.833 -1.652 1.00 14.30 H new ATOM 383 N HIS A 27 -8.659 -2.558 1.150 1.00 22.02 N ATOM 384 CA HIS A 27 -9.956 -3.189 0.987 1.00 64.41 C ATOM 385 C HIS A 27 -10.791 -2.972 2.242 1.00 10.53 C ATOM 386 O HIS A 27 -11.670 -2.110 2.234 1.00 54.33 O ATOM 387 CB HIS A 27 -9.759 -4.668 0.623 1.00 51.22 C ATOM 388 CG HIS A 27 -10.203 -4.975 -0.771 1.00 32.01 C ATOM 389 ND1 HIS A 27 -11.483 -5.284 -1.166 1.00 22.05 N ATOM 390 CD2 HIS A 27 -9.387 -5.050 -1.860 1.00 50.24 C ATOM 391 CE1 HIS A 27 -11.437 -5.568 -2.478 1.00 72.32 C ATOM 392 NE2 HIS A 27 -10.173 -5.465 -2.939 1.00 4.14 N ATOM 0 H HIS A 27 -8.353 -2.504 2.122 1.00 22.02 H new ATOM 0 HA HIS A 27 -10.512 -2.736 0.166 1.00 64.41 H new ATOM 0 HB2 HIS A 27 -8.706 -4.929 0.732 1.00 51.22 H new ATOM 0 HB3 HIS A 27 -10.316 -5.289 1.324 1.00 51.22 H new ATOM 0 HD2 HIS A 27 -8.330 -4.830 -1.885 1.00 50.24 H new ATOM 0 HE1 HIS A 27 -12.292 -5.841 -3.079 1.00 72.32 H new ATOM 0 HE2 HIS A 27 -9.853 -5.653 -3.889 1.00 4.14 H new ATOM 399 N CYS A 28 -10.521 -3.705 3.329 1.00 70.23 N ATOM 400 CA CYS A 28 -11.161 -3.445 4.607 1.00 3.50 C ATOM 401 C CYS A 28 -10.587 -2.160 5.178 1.00 45.24 C ATOM 402 O CYS A 28 -11.343 -1.284 5.600 1.00 52.33 O ATOM 403 CB CYS A 28 -10.951 -4.611 5.582 1.00 44.45 C ATOM 404 SG CYS A 28 -12.371 -5.729 5.464 1.00 30.24 S ATOM 0 H CYS A 28 -9.861 -4.483 3.340 1.00 70.23 H new ATOM 0 HA CYS A 28 -12.236 -3.341 4.459 1.00 3.50 H new ATOM 0 HB2 CYS A 28 -10.030 -5.143 5.342 1.00 44.45 H new ATOM 0 HB3 CYS A 28 -10.847 -4.238 6.601 1.00 44.45 H new ATOM 0 HG CYS A 28 -12.208 -6.725 6.283 1.00 30.24 H new ATOM 409 N LYS A 29 -9.254 -2.028 5.160 1.00 53.24 N ATOM 410 CA LYS A 29 -8.612 -0.824 5.657 1.00 43.25 C ATOM 411 C LYS A 29 -8.372 0.123 4.490 1.00 11.21 C ATOM 412 O LYS A 29 -8.397 -0.272 3.324 1.00 54.55 O ATOM 413 CB LYS A 29 -7.336 -1.177 6.437 1.00 24.22 C ATOM 414 CG LYS A 29 -7.679 -1.920 7.750 1.00 33.40 C ATOM 415 CD LYS A 29 -6.655 -2.981 8.174 1.00 1.53 C ATOM 416 CE LYS A 29 -6.837 -4.307 7.424 1.00 2.41 C ATOM 417 NZ LYS A 29 -6.022 -5.394 8.000 1.00 61.21 N ATOM 0 H LYS A 29 -8.612 -2.738 4.808 1.00 53.24 H new ATOM 0 HA LYS A 29 -9.257 -0.308 6.368 1.00 43.25 H new ATOM 0 HB2 LYS A 29 -6.689 -1.800 5.820 1.00 24.22 H new ATOM 0 HB3 LYS A 29 -6.780 -0.267 6.664 1.00 24.22 H new ATOM 0 HG2 LYS A 29 -7.775 -1.187 8.551 1.00 33.40 H new ATOM 0 HG3 LYS A 29 -8.652 -2.399 7.637 1.00 33.40 H new ATOM 0 HD2 LYS A 29 -5.649 -2.602 7.996 1.00 1.53 H new ATOM 0 HD3 LYS A 29 -6.743 -3.159 9.246 1.00 1.53 H new ATOM 0 HE2 LYS A 29 -7.888 -4.593 7.447 1.00 2.41 H new ATOM 0 HE3 LYS A 29 -6.567 -4.169 6.377 1.00 2.41 H new ATOM 0 HZ1 LYS A 29 -5.514 -5.888 7.239 1.00 61.21 H new ATOM 0 HZ2 LYS A 29 -5.336 -4.995 8.672 1.00 61.21 H new ATOM 0 HZ3 LYS A 29 -6.641 -6.067 8.496 1.00 61.21 H new ATOM 427 N LYS A 30 -8.142 1.396 4.805 1.00 1.44 N ATOM 428 CA LYS A 30 -7.889 2.444 3.818 1.00 14.41 C ATOM 429 C LYS A 30 -6.600 3.159 4.162 1.00 70.24 C ATOM 430 O LYS A 30 -5.838 3.491 3.260 1.00 63.15 O ATOM 431 CB LYS A 30 -9.067 3.435 3.769 1.00 11.51 C ATOM 432 CG LYS A 30 -10.378 2.798 3.290 1.00 62.32 C ATOM 433 CD LYS A 30 -10.441 2.598 1.767 1.00 41.24 C ATOM 434 CE LYS A 30 -11.530 1.613 1.326 1.00 71.13 C ATOM 435 NZ LYS A 30 -12.779 1.682 2.117 1.00 22.11 N ATOM 0 H LYS A 30 -8.126 1.734 5.767 1.00 1.44 H new ATOM 0 HA LYS A 30 -7.791 1.992 2.831 1.00 14.41 H new ATOM 0 HB2 LYS A 30 -9.218 3.858 4.762 1.00 11.51 H new ATOM 0 HB3 LYS A 30 -8.810 4.262 3.107 1.00 11.51 H new ATOM 0 HG2 LYS A 30 -10.505 1.833 3.781 1.00 62.32 H new ATOM 0 HG3 LYS A 30 -11.213 3.426 3.601 1.00 62.32 H new ATOM 0 HD2 LYS A 30 -10.618 3.561 1.289 1.00 41.24 H new ATOM 0 HD3 LYS A 30 -9.474 2.240 1.415 1.00 41.24 H new ATOM 0 HE2 LYS A 30 -11.768 1.799 0.279 1.00 71.13 H new ATOM 0 HE3 LYS A 30 -11.132 0.600 1.387 1.00 71.13 H new ATOM 0 HZ1 LYS A 30 -13.510 1.099 1.663 1.00 22.11 H new ATOM 0 HZ2 LYS A 30 -12.601 1.328 3.078 1.00 22.11 H new ATOM 0 HZ3 LYS A 30 -13.105 2.668 2.166 1.00 22.11 H new ATOM 445 N TYR A 31 -6.366 3.407 5.447 1.00 64.22 N ATOM 446 CA TYR A 31 -5.225 4.122 6.002 1.00 25.10 C ATOM 447 C TYR A 31 -4.980 3.519 7.374 1.00 50.32 C ATOM 448 O TYR A 31 -5.925 3.286 8.133 1.00 43.51 O ATOM 449 CB TYR A 31 -5.500 5.636 6.142 1.00 52.25 C ATOM 450 CG TYR A 31 -6.870 6.007 6.691 1.00 72.22 C ATOM 451 CD1 TYR A 31 -7.108 6.116 8.077 1.00 22.23 C ATOM 452 CD2 TYR A 31 -7.932 6.202 5.792 1.00 50.54 C ATOM 453 CE1 TYR A 31 -8.407 6.373 8.557 1.00 11.40 C ATOM 454 CE2 TYR A 31 -9.226 6.474 6.259 1.00 21.04 C ATOM 455 CZ TYR A 31 -9.477 6.538 7.645 1.00 33.13 C ATOM 456 OH TYR A 31 -10.754 6.749 8.066 1.00 44.21 O ATOM 0 H TYR A 31 -7.010 3.093 6.173 1.00 64.22 H new ATOM 0 HA TYR A 31 -4.363 4.023 5.342 1.00 25.10 H new ATOM 0 HB2 TYR A 31 -4.739 6.067 6.792 1.00 52.25 H new ATOM 0 HB3 TYR A 31 -5.383 6.101 5.163 1.00 52.25 H new ATOM 0 HD1 TYR A 31 -6.290 6.002 8.773 1.00 22.23 H new ATOM 0 HD2 TYR A 31 -7.750 6.142 4.729 1.00 50.54 H new ATOM 0 HE1 TYR A 31 -8.586 6.444 9.620 1.00 11.40 H new ATOM 0 HE2 TYR A 31 -10.031 6.635 5.557 1.00 21.04 H new ATOM 0 HH TYR A 31 -11.344 6.839 7.289 1.00 44.21 H new ATOM 465 N LEU A 32 -3.730 3.218 7.689 1.00 70.02 N ATOM 466 CA LEU A 32 -3.392 2.634 8.962 1.00 2.53 C ATOM 467 C LEU A 32 -3.209 3.753 9.971 1.00 4.21 C ATOM 468 O LEU A 32 -2.429 4.681 9.731 1.00 14.34 O ATOM 469 CB LEU A 32 -2.106 1.825 8.816 1.00 24.03 C ATOM 470 CG LEU A 32 -2.128 0.686 7.785 1.00 1.44 C ATOM 471 CD1 LEU A 32 -3.470 -0.053 7.643 1.00 11.44 C ATOM 472 CD2 LEU A 32 -1.651 1.177 6.423 1.00 25.12 C ATOM 0 H LEU A 32 -2.933 3.373 7.071 1.00 70.02 H new ATOM 0 HA LEU A 32 -4.184 1.968 9.304 1.00 2.53 H new ATOM 0 HB2 LEU A 32 -1.300 2.510 8.551 1.00 24.03 H new ATOM 0 HB3 LEU A 32 -1.857 1.400 9.789 1.00 24.03 H new ATOM 0 HG LEU A 32 -1.436 -0.055 8.185 1.00 1.44 H new ATOM 0 HD11 LEU A 32 -3.376 -0.836 6.891 1.00 11.44 H new ATOM 0 HD12 LEU A 32 -3.743 -0.499 8.599 1.00 11.44 H new ATOM 0 HD13 LEU A 32 -4.243 0.652 7.338 1.00 11.44 H new ATOM 0 HD21 LEU A 32 -1.675 0.353 5.710 1.00 25.12 H new ATOM 0 HD22 LEU A 32 -2.305 1.977 6.075 1.00 25.12 H new ATOM 0 HD23 LEU A 32 -0.631 1.553 6.508 1.00 25.12 H new ATOM 483 N SER A 33 -3.898 3.643 11.103 1.00 4.11 N ATOM 484 CA SER A 33 -3.446 4.236 12.349 1.00 40.43 C ATOM 485 C SER A 33 -2.071 3.674 12.733 1.00 63.42 C ATOM 486 O SER A 33 -1.668 2.624 12.239 1.00 71.14 O ATOM 487 CB SER A 33 -4.472 3.896 13.427 1.00 73.34 C ATOM 488 OG SER A 33 -5.716 4.531 13.189 1.00 52.35 O ATOM 0 H SER A 33 -4.783 3.141 11.178 1.00 4.11 H new ATOM 0 HA SER A 33 -3.352 5.317 12.242 1.00 40.43 H new ATOM 0 HB2 SER A 33 -4.616 2.816 13.464 1.00 73.34 H new ATOM 0 HB3 SER A 33 -4.090 4.200 14.401 1.00 73.34 H new ATOM 0 HG SER A 33 -6.348 4.289 13.898 1.00 52.35 H new ATOM 493 N LEU A 34 -1.384 4.346 13.657 1.00 52.21 N ATOM 494 CA LEU A 34 -0.039 4.006 14.120 1.00 4.31 C ATOM 495 C LEU A 34 0.123 2.519 14.431 1.00 60.13 C ATOM 496 O LEU A 34 1.022 1.861 13.906 1.00 34.02 O ATOM 497 CB LEU A 34 0.308 4.869 15.345 1.00 75.33 C ATOM 498 CG LEU A 34 1.633 5.615 15.153 1.00 63.24 C ATOM 499 CD1 LEU A 34 1.829 6.618 16.286 1.00 73.22 C ATOM 500 CD2 LEU A 34 2.837 4.669 15.110 1.00 1.53 C ATOM 0 H LEU A 34 -1.763 5.172 14.120 1.00 52.21 H new ATOM 0 HA LEU A 34 0.658 4.219 13.310 1.00 4.31 H new ATOM 0 HB2 LEU A 34 -0.492 5.587 15.523 1.00 75.33 H new ATOM 0 HB3 LEU A 34 0.371 4.236 16.230 1.00 75.33 H new ATOM 0 HG LEU A 34 1.576 6.126 14.192 1.00 63.24 H new ATOM 0 HD11 LEU A 34 2.772 7.146 16.145 1.00 73.22 H new ATOM 0 HD12 LEU A 34 1.008 7.335 16.283 1.00 73.22 H new ATOM 0 HD13 LEU A 34 1.847 6.091 17.240 1.00 73.22 H new ATOM 0 HD21 LEU A 34 3.750 5.248 14.972 1.00 1.53 H new ATOM 0 HD22 LEU A 34 2.897 4.114 16.046 1.00 1.53 H new ATOM 0 HD23 LEU A 34 2.722 3.971 14.281 1.00 1.53 H new ATOM 511 N THR A 35 -0.800 1.997 15.231 1.00 42.44 N ATOM 512 CA THR A 35 -0.829 0.617 15.681 1.00 4.12 C ATOM 513 C THR A 35 -0.874 -0.318 14.466 1.00 14.41 C ATOM 514 O THR A 35 -0.015 -1.178 14.291 1.00 35.42 O ATOM 515 CB THR A 35 -2.054 0.434 16.602 1.00 63.04 C ATOM 516 OG1 THR A 35 -2.264 1.594 17.398 1.00 0.43 O ATOM 517 CG2 THR A 35 -1.920 -0.822 17.459 1.00 75.23 C ATOM 0 H THR A 35 -1.577 2.548 15.596 1.00 42.44 H new ATOM 0 HA THR A 35 0.069 0.368 16.246 1.00 4.12 H new ATOM 0 HB THR A 35 -2.934 0.301 15.973 1.00 63.04 H new ATOM 0 HG1 THR A 35 -3.046 1.459 17.973 1.00 0.43 H new ATOM 0 HG21 THR A 35 -2.798 -0.923 18.097 1.00 75.23 H new ATOM 0 HG22 THR A 35 -1.838 -1.696 16.813 1.00 75.23 H new ATOM 0 HG23 THR A 35 -1.028 -0.745 18.080 1.00 75.23 H new ATOM 525 N GLU A 36 -1.864 -0.118 13.595 1.00 74.34 N ATOM 526 CA GLU A 36 -2.095 -0.894 12.383 1.00 1.43 C ATOM 527 C GLU A 36 -0.873 -0.821 11.457 1.00 33.00 C ATOM 528 O GLU A 36 -0.535 -1.790 10.781 1.00 54.11 O ATOM 529 CB GLU A 36 -3.332 -0.336 11.668 1.00 72.22 C ATOM 530 CG GLU A 36 -4.641 -0.343 12.470 1.00 41.24 C ATOM 531 CD GLU A 36 -5.376 -1.679 12.421 1.00 14.33 C ATOM 532 OE1 GLU A 36 -5.813 -2.081 11.324 1.00 12.33 O ATOM 533 OE2 GLU A 36 -5.609 -2.294 13.488 1.00 23.13 O ATOM 0 H GLU A 36 -2.554 0.622 13.723 1.00 74.34 H new ATOM 0 HA GLU A 36 -2.259 -1.939 12.646 1.00 1.43 H new ATOM 0 HB2 GLU A 36 -3.120 0.690 11.368 1.00 72.22 H new ATOM 0 HB3 GLU A 36 -3.487 -0.910 10.754 1.00 72.22 H new ATOM 0 HG2 GLU A 36 -4.423 -0.095 13.509 1.00 41.24 H new ATOM 0 HG3 GLU A 36 -5.297 0.438 12.087 1.00 41.24 H new ATOM 538 N ARG A 37 -0.214 0.340 11.413 1.00 73.34 N ATOM 539 CA ARG A 37 0.926 0.610 10.548 1.00 55.33 C ATOM 540 C ARG A 37 2.129 -0.186 11.031 1.00 34.00 C ATOM 541 O ARG A 37 2.843 -0.732 10.193 1.00 41.23 O ATOM 542 CB ARG A 37 1.196 2.123 10.524 1.00 53.31 C ATOM 543 CG ARG A 37 2.191 2.542 9.436 1.00 21.32 C ATOM 544 CD ARG A 37 2.319 4.069 9.363 1.00 34.04 C ATOM 545 NE ARG A 37 2.833 4.665 10.617 1.00 22.12 N ATOM 546 CZ ARG A 37 2.512 5.834 11.180 1.00 3.23 C ATOM 547 NH1 ARG A 37 1.489 6.563 10.741 1.00 33.04 N ATOM 548 NH2 ARG A 37 3.254 6.267 12.185 1.00 0.42 N ATOM 0 H ARG A 37 -0.470 1.137 11.996 1.00 73.34 H new ATOM 0 HA ARG A 37 0.716 0.295 9.526 1.00 55.33 H new ATOM 0 HB2 ARG A 37 0.255 2.651 10.369 1.00 53.31 H new ATOM 0 HB3 ARG A 37 1.579 2.433 11.496 1.00 53.31 H new ATOM 0 HG2 ARG A 37 3.167 2.102 9.642 1.00 21.32 H new ATOM 0 HG3 ARG A 37 1.864 2.155 8.471 1.00 21.32 H new ATOM 0 HD2 ARG A 37 2.985 4.334 8.541 1.00 34.04 H new ATOM 0 HD3 ARG A 37 1.344 4.500 9.135 1.00 34.04 H new ATOM 0 HE ARG A 37 3.525 4.109 11.119 1.00 22.12 H new ATOM 0 HH11 ARG A 37 0.927 6.233 9.956 1.00 33.04 H new ATOM 0 HH12 ARG A 37 1.266 7.452 11.190 1.00 33.04 H new ATOM 0 HH21 ARG A 37 4.046 5.713 12.510 1.00 0.42 H new ATOM 0 HH22 ARG A 37 3.034 7.155 12.635 1.00 0.42 H new ATOM 559 N SER A 38 2.334 -0.266 12.351 1.00 75.43 N ATOM 560 CA SER A 38 3.314 -1.153 12.948 1.00 2.22 C ATOM 561 C SER A 38 3.015 -2.584 12.494 1.00 11.34 C ATOM 562 O SER A 38 3.926 -3.232 11.994 1.00 41.53 O ATOM 563 CB SER A 38 3.331 -0.971 14.480 1.00 51.42 C ATOM 564 OG SER A 38 4.038 -1.992 15.177 1.00 23.41 O ATOM 0 H SER A 38 1.816 0.291 13.031 1.00 75.43 H new ATOM 0 HA SER A 38 4.323 -0.912 12.614 1.00 2.22 H new ATOM 0 HB2 SER A 38 3.780 -0.006 14.716 1.00 51.42 H new ATOM 0 HB3 SER A 38 2.304 -0.942 14.843 1.00 51.42 H new ATOM 0 HG SER A 38 4.941 -2.077 14.805 1.00 23.41 H new ATOM 569 N GLN A 39 1.770 -3.069 12.597 1.00 44.31 N ATOM 570 CA GLN A 39 1.458 -4.477 12.336 1.00 75.04 C ATOM 571 C GLN A 39 1.907 -4.884 10.930 1.00 44.14 C ATOM 572 O GLN A 39 2.680 -5.835 10.777 1.00 44.53 O ATOM 573 CB GLN A 39 -0.037 -4.785 12.541 1.00 75.41 C ATOM 574 CG GLN A 39 -0.594 -4.290 13.883 1.00 35.02 C ATOM 575 CD GLN A 39 -1.666 -5.215 14.437 1.00 44.53 C ATOM 576 OE1 GLN A 39 -2.869 -4.983 14.318 1.00 42.34 O ATOM 577 NE2 GLN A 39 -1.240 -6.261 15.116 1.00 71.44 N ATOM 0 H GLN A 39 0.963 -2.504 12.860 1.00 44.31 H new ATOM 0 HA GLN A 39 2.014 -5.069 13.063 1.00 75.04 H new ATOM 0 HB2 GLN A 39 -0.607 -4.329 11.731 1.00 75.41 H new ATOM 0 HB3 GLN A 39 -0.189 -5.862 12.470 1.00 75.41 H new ATOM 0 HG2 GLN A 39 0.220 -4.207 14.604 1.00 35.02 H new ATOM 0 HG3 GLN A 39 -1.010 -3.291 13.755 1.00 35.02 H new ATOM 0 HE21 GLN A 39 -0.239 -6.438 15.205 1.00 71.44 H new ATOM 0 HE22 GLN A 39 -1.911 -6.893 15.553 1.00 71.44 H new ATOM 584 N ILE A 40 1.442 -4.145 9.923 1.00 72.04 N ATOM 585 CA ILE A 40 1.751 -4.400 8.522 1.00 41.12 C ATOM 586 C ILE A 40 3.264 -4.281 8.301 1.00 64.21 C ATOM 587 O ILE A 40 3.866 -5.149 7.665 1.00 51.15 O ATOM 588 CB ILE A 40 0.896 -3.452 7.643 1.00 43.22 C ATOM 589 CG1 ILE A 40 -0.598 -3.840 7.798 1.00 33.12 C ATOM 590 CG2 ILE A 40 1.319 -3.479 6.162 1.00 30.23 C ATOM 591 CD1 ILE A 40 -1.564 -3.114 6.856 1.00 62.13 C ATOM 0 H ILE A 40 0.831 -3.341 10.063 1.00 72.04 H new ATOM 0 HA ILE A 40 1.489 -5.416 8.228 1.00 41.12 H new ATOM 0 HB ILE A 40 1.055 -2.429 7.985 1.00 43.22 H new ATOM 0 HG12 ILE A 40 -0.696 -4.913 7.636 1.00 33.12 H new ATOM 0 HG13 ILE A 40 -0.903 -3.644 8.826 1.00 33.12 H new ATOM 0 HG21 ILE A 40 0.688 -2.798 5.591 1.00 30.23 H new ATOM 0 HG22 ILE A 40 2.360 -3.168 6.075 1.00 30.23 H new ATOM 0 HG23 ILE A 40 1.208 -4.490 5.770 1.00 30.23 H new ATOM 0 HD11 ILE A 40 -2.582 -3.456 7.044 1.00 62.13 H new ATOM 0 HD12 ILE A 40 -1.504 -2.040 7.031 1.00 62.13 H new ATOM 0 HD13 ILE A 40 -1.294 -3.329 5.822 1.00 62.13 H new ATOM 602 N ALA A 41 3.895 -3.219 8.818 1.00 2.50 N ATOM 603 CA ALA A 41 5.323 -3.010 8.629 1.00 3.21 C ATOM 604 C ALA A 41 6.125 -4.193 9.181 1.00 1.21 C ATOM 605 O ALA A 41 6.997 -4.711 8.483 1.00 50.55 O ATOM 606 CB ALA A 41 5.753 -1.678 9.256 1.00 3.30 C ATOM 0 H ALA A 41 3.433 -2.496 9.369 1.00 2.50 H new ATOM 0 HA ALA A 41 5.534 -2.954 7.561 1.00 3.21 H new ATOM 0 HB1 ALA A 41 6.823 -1.535 9.107 1.00 3.30 H new ATOM 0 HB2 ALA A 41 5.208 -0.861 8.783 1.00 3.30 H new ATOM 0 HB3 ALA A 41 5.534 -1.691 10.324 1.00 3.30 H new ATOM 612 N HIS A 42 5.811 -4.636 10.401 1.00 4.10 N ATOM 613 CA HIS A 42 6.552 -5.671 11.108 1.00 0.31 C ATOM 614 C HIS A 42 6.497 -6.989 10.338 1.00 54.12 C ATOM 615 O HIS A 42 7.555 -7.573 10.091 1.00 75.43 O ATOM 616 CB HIS A 42 6.019 -5.860 12.537 1.00 61.11 C ATOM 617 CG HIS A 42 6.381 -4.774 13.527 1.00 55.12 C ATOM 618 ND1 HIS A 42 6.563 -4.959 14.879 1.00 41.52 N ATOM 619 CD2 HIS A 42 6.527 -3.434 13.280 1.00 22.41 C ATOM 620 CE1 HIS A 42 6.772 -3.760 15.441 1.00 35.03 C ATOM 621 NE2 HIS A 42 6.754 -2.796 14.504 1.00 42.12 N ATOM 0 H HIS A 42 5.018 -4.275 10.931 1.00 4.10 H new ATOM 0 HA HIS A 42 7.591 -5.350 11.178 1.00 0.31 H new ATOM 0 HB2 HIS A 42 4.933 -5.936 12.492 1.00 61.11 H new ATOM 0 HB3 HIS A 42 6.389 -6.811 12.919 1.00 61.11 H new ATOM 0 HD2 HIS A 42 6.476 -2.956 12.313 1.00 22.41 H new ATOM 0 HE1 HIS A 42 6.932 -3.592 16.496 1.00 35.03 H new ATOM 0 HE2 HIS A 42 6.881 -1.795 14.656 1.00 42.12 H new ATOM 628 N ALA A 43 5.297 -7.426 9.935 1.00 63.15 N ATOM 629 CA ALA A 43 5.091 -8.668 9.195 1.00 65.02 C ATOM 630 C ALA A 43 5.950 -8.691 7.935 1.00 30.13 C ATOM 631 O ALA A 43 6.682 -9.654 7.666 1.00 33.22 O ATOM 632 CB ALA A 43 3.615 -8.820 8.820 1.00 23.33 C ATOM 0 H ALA A 43 4.433 -6.916 10.119 1.00 63.15 H new ATOM 0 HA ALA A 43 5.385 -9.501 9.834 1.00 65.02 H new ATOM 0 HB1 ALA A 43 3.474 -9.750 8.269 1.00 23.33 H new ATOM 0 HB2 ALA A 43 3.010 -8.840 9.726 1.00 23.33 H new ATOM 0 HB3 ALA A 43 3.309 -7.979 8.198 1.00 23.33 H new ATOM 638 N LEU A 44 5.835 -7.623 7.154 1.00 11.12 N ATOM 639 CA LEU A 44 6.394 -7.546 5.819 1.00 1.44 C ATOM 640 C LEU A 44 7.877 -7.191 5.835 1.00 30.11 C ATOM 641 O LEU A 44 8.531 -7.450 4.825 1.00 44.13 O ATOM 642 CB LEU A 44 5.599 -6.516 5.012 1.00 63.34 C ATOM 643 CG LEU A 44 4.097 -6.847 4.866 1.00 21.01 C ATOM 644 CD1 LEU A 44 3.431 -5.666 4.163 1.00 5.31 C ATOM 645 CD2 LEU A 44 3.820 -8.169 4.129 1.00 54.51 C ATOM 0 H LEU A 44 5.343 -6.776 7.439 1.00 11.12 H new ATOM 0 HA LEU A 44 6.316 -8.528 5.353 1.00 1.44 H new ATOM 0 HB2 LEU A 44 5.700 -5.541 5.489 1.00 63.34 H new ATOM 0 HB3 LEU A 44 6.039 -6.432 4.018 1.00 63.34 H new ATOM 0 HG LEU A 44 3.678 -6.998 5.861 1.00 21.01 H new ATOM 0 HD11 LEU A 44 2.366 -5.867 4.043 1.00 5.31 H new ATOM 0 HD12 LEU A 44 3.565 -4.764 4.760 1.00 5.31 H new ATOM 0 HD13 LEU A 44 3.886 -5.523 3.183 1.00 5.31 H new ATOM 0 HD21 LEU A 44 2.744 -8.332 4.066 1.00 54.51 H new ATOM 0 HD22 LEU A 44 4.239 -8.120 3.124 1.00 54.51 H new ATOM 0 HD23 LEU A 44 4.281 -8.993 4.674 1.00 54.51 H new ATOM 656 N LYS A 45 8.415 -6.680 6.951 1.00 63.05 N ATOM 657 CA LYS A 45 9.754 -6.079 7.114 1.00 64.32 C ATOM 658 C LYS A 45 9.840 -4.671 6.509 1.00 54.13 C ATOM 659 O LYS A 45 10.924 -4.141 6.256 1.00 2.20 O ATOM 660 CB LYS A 45 10.848 -7.021 6.575 1.00 24.24 C ATOM 661 CG LYS A 45 12.233 -6.705 7.149 1.00 74.41 C ATOM 662 CD LYS A 45 13.175 -7.846 6.785 1.00 32.41 C ATOM 663 CE LYS A 45 14.567 -7.592 7.348 1.00 62.25 C ATOM 664 NZ LYS A 45 15.441 -8.736 7.047 1.00 21.02 N ATOM 0 H LYS A 45 7.893 -6.673 7.827 1.00 63.05 H new ATOM 0 HA LYS A 45 9.930 -5.953 8.182 1.00 64.32 H new ATOM 0 HB2 LYS A 45 10.586 -8.051 6.815 1.00 24.24 H new ATOM 0 HB3 LYS A 45 10.884 -6.946 5.488 1.00 24.24 H new ATOM 0 HG2 LYS A 45 12.605 -5.763 6.746 1.00 74.41 H new ATOM 0 HG3 LYS A 45 12.178 -6.589 8.231 1.00 74.41 H new ATOM 0 HD2 LYS A 45 12.785 -8.786 7.176 1.00 32.41 H new ATOM 0 HD3 LYS A 45 13.228 -7.949 5.701 1.00 32.41 H new ATOM 0 HE2 LYS A 45 14.983 -6.681 6.917 1.00 62.25 H new ATOM 0 HE3 LYS A 45 14.511 -7.438 8.426 1.00 62.25 H new ATOM 0 HZ1 LYS A 45 16.390 -8.559 7.433 1.00 21.02 H new ATOM 0 HZ2 LYS A 45 15.047 -9.597 7.478 1.00 21.02 H new ATOM 0 HZ3 LYS A 45 15.504 -8.863 6.017 1.00 21.02 H new ATOM 674 N LEU A 46 8.700 -4.038 6.245 1.00 21.13 N ATOM 675 CA LEU A 46 8.678 -2.653 5.804 1.00 62.32 C ATOM 676 C LEU A 46 8.976 -1.733 6.986 1.00 62.44 C ATOM 677 O LEU A 46 9.176 -2.180 8.116 1.00 53.51 O ATOM 678 CB LEU A 46 7.339 -2.361 5.098 1.00 72.23 C ATOM 679 CG LEU A 46 7.431 -2.853 3.640 1.00 11.22 C ATOM 680 CD1 LEU A 46 6.059 -3.196 3.076 1.00 33.44 C ATOM 681 CD2 LEU A 46 8.068 -1.794 2.736 1.00 45.33 C ATOM 0 H LEU A 46 7.778 -4.467 6.330 1.00 21.13 H new ATOM 0 HA LEU A 46 9.460 -2.462 5.069 1.00 62.32 H new ATOM 0 HB2 LEU A 46 6.522 -2.863 5.615 1.00 72.23 H new ATOM 0 HB3 LEU A 46 7.124 -1.293 5.123 1.00 72.23 H new ATOM 0 HG LEU A 46 8.052 -3.749 3.657 1.00 11.22 H new ATOM 0 HD11 LEU A 46 6.164 -3.539 2.047 1.00 33.44 H new ATOM 0 HD12 LEU A 46 5.605 -3.984 3.677 1.00 33.44 H new ATOM 0 HD13 LEU A 46 5.424 -2.310 3.100 1.00 33.44 H new ATOM 0 HD21 LEU A 46 8.119 -2.171 1.714 1.00 45.33 H new ATOM 0 HD22 LEU A 46 7.465 -0.886 2.758 1.00 45.33 H new ATOM 0 HD23 LEU A 46 9.074 -1.570 3.091 1.00 45.33 H new ATOM 692 N SER A 47 9.005 -0.432 6.713 1.00 1.54 N ATOM 693 CA SER A 47 9.006 0.609 7.730 1.00 52.42 C ATOM 694 C SER A 47 7.758 1.437 7.486 1.00 4.40 C ATOM 695 O SER A 47 7.242 1.450 6.366 1.00 45.21 O ATOM 696 CB SER A 47 10.270 1.468 7.621 1.00 50.15 C ATOM 697 OG SER A 47 11.428 0.650 7.671 1.00 32.32 O ATOM 0 H SER A 47 9.029 -0.067 5.761 1.00 1.54 H new ATOM 0 HA SER A 47 9.004 0.187 8.735 1.00 52.42 H new ATOM 0 HB2 SER A 47 10.255 2.032 6.688 1.00 50.15 H new ATOM 0 HB3 SER A 47 10.295 2.195 8.433 1.00 50.15 H new ATOM 0 HG SER A 47 12.228 1.211 7.599 1.00 32.32 H new ATOM 702 N GLU A 48 7.297 2.148 8.507 1.00 2.51 N ATOM 703 CA GLU A 48 6.045 2.891 8.528 1.00 45.34 C ATOM 704 C GLU A 48 5.908 3.814 7.317 1.00 10.51 C ATOM 705 O GLU A 48 4.801 4.028 6.835 1.00 10.20 O ATOM 706 CB GLU A 48 6.026 3.766 9.787 1.00 21.02 C ATOM 707 CG GLU A 48 5.925 2.999 11.108 1.00 51.51 C ATOM 708 CD GLU A 48 6.261 3.950 12.256 1.00 62.04 C ATOM 709 OE1 GLU A 48 7.463 4.129 12.560 1.00 73.15 O ATOM 710 OE2 GLU A 48 5.326 4.593 12.782 1.00 2.32 O ATOM 0 H GLU A 48 7.811 2.225 9.385 1.00 2.51 H new ATOM 0 HA GLU A 48 5.225 2.173 8.512 1.00 45.34 H new ATOM 0 HB2 GLU A 48 6.933 4.371 9.804 1.00 21.02 H new ATOM 0 HB3 GLU A 48 5.184 4.455 9.719 1.00 21.02 H new ATOM 0 HG2 GLU A 48 4.920 2.595 11.234 1.00 51.51 H new ATOM 0 HG3 GLU A 48 6.611 2.152 11.106 1.00 51.51 H new ATOM 715 N VAL A 49 7.020 4.349 6.816 1.00 54.53 N ATOM 716 CA VAL A 49 7.065 5.356 5.777 1.00 61.15 C ATOM 717 C VAL A 49 6.702 4.721 4.450 1.00 10.33 C ATOM 718 O VAL A 49 5.893 5.264 3.709 1.00 1.21 O ATOM 719 CB VAL A 49 8.459 6.006 5.811 1.00 51.14 C ATOM 720 CG1 VAL A 49 8.817 6.806 4.562 1.00 42.23 C ATOM 721 CG2 VAL A 49 8.475 7.028 6.953 1.00 25.11 C ATOM 0 H VAL A 49 7.948 4.076 7.141 1.00 54.53 H new ATOM 0 HA VAL A 49 6.335 6.151 5.933 1.00 61.15 H new ATOM 0 HB VAL A 49 9.167 5.183 5.913 1.00 51.14 H new ATOM 0 HG11 VAL A 49 9.816 7.228 4.674 1.00 42.23 H new ATOM 0 HG12 VAL A 49 8.795 6.150 3.691 1.00 42.23 H new ATOM 0 HG13 VAL A 49 8.096 7.612 4.427 1.00 42.23 H new ATOM 0 HG21 VAL A 49 9.454 7.505 7.000 1.00 25.11 H new ATOM 0 HG22 VAL A 49 7.711 7.784 6.775 1.00 25.11 H new ATOM 0 HG23 VAL A 49 8.272 6.522 7.897 1.00 25.11 H new ATOM 731 N GLN A 50 7.228 3.539 4.175 1.00 1.11 N ATOM 732 CA GLN A 50 6.968 2.840 2.943 1.00 31.04 C ATOM 733 C GLN A 50 5.486 2.466 2.864 1.00 30.32 C ATOM 734 O GLN A 50 4.872 2.640 1.808 1.00 45.24 O ATOM 735 CB GLN A 50 7.847 1.597 2.938 1.00 4.52 C ATOM 736 CG GLN A 50 9.325 1.825 2.635 1.00 63.42 C ATOM 737 CD GLN A 50 10.082 2.765 3.538 1.00 11.50 C ATOM 738 OE1 GLN A 50 10.019 3.978 3.419 1.00 44.54 O ATOM 739 NE2 GLN A 50 10.888 2.224 4.428 1.00 72.14 N ATOM 0 H GLN A 50 7.851 3.040 4.810 1.00 1.11 H new ATOM 0 HA GLN A 50 7.195 3.462 2.077 1.00 31.04 H new ATOM 0 HB2 GLN A 50 7.766 1.115 3.912 1.00 4.52 H new ATOM 0 HB3 GLN A 50 7.449 0.898 2.203 1.00 4.52 H new ATOM 0 HG2 GLN A 50 9.827 0.858 2.659 1.00 63.42 H new ATOM 0 HG3 GLN A 50 9.406 2.200 1.615 1.00 63.42 H new ATOM 0 HE21 GLN A 50 10.936 1.210 4.523 1.00 72.14 H new ATOM 0 HE22 GLN A 50 11.464 2.819 5.023 1.00 72.14 H new ATOM 746 N VAL A 51 4.910 1.999 3.983 1.00 3.52 N ATOM 747 CA VAL A 51 3.495 1.655 4.058 1.00 71.21 C ATOM 748 C VAL A 51 2.698 2.933 3.775 1.00 14.10 C ATOM 749 O VAL A 51 1.858 2.982 2.881 1.00 52.45 O ATOM 750 CB VAL A 51 3.136 1.029 5.430 1.00 34.30 C ATOM 751 CG1 VAL A 51 1.702 0.474 5.407 1.00 25.43 C ATOM 752 CG2 VAL A 51 4.120 -0.064 5.899 1.00 14.30 C ATOM 0 H VAL A 51 5.417 1.852 4.856 1.00 3.52 H new ATOM 0 HA VAL A 51 3.245 0.895 3.318 1.00 71.21 H new ATOM 0 HB VAL A 51 3.213 1.839 6.156 1.00 34.30 H new ATOM 0 HG11 VAL A 51 1.465 0.038 6.377 1.00 25.43 H new ATOM 0 HG12 VAL A 51 1.003 1.282 5.192 1.00 25.43 H new ATOM 0 HG13 VAL A 51 1.621 -0.292 4.635 1.00 25.43 H new ATOM 0 HG21 VAL A 51 3.799 -0.452 6.866 1.00 14.30 H new ATOM 0 HG22 VAL A 51 4.137 -0.875 5.171 1.00 14.30 H new ATOM 0 HG23 VAL A 51 5.119 0.362 5.992 1.00 14.30 H new ATOM 762 N LYS A 52 2.985 3.995 4.529 1.00 25.12 N ATOM 763 CA LYS A 52 2.376 5.310 4.407 1.00 24.44 C ATOM 764 C LYS A 52 2.382 5.802 2.964 1.00 21.31 C ATOM 765 O LYS A 52 1.308 6.112 2.462 1.00 2.53 O ATOM 766 CB LYS A 52 3.108 6.231 5.384 1.00 72.12 C ATOM 767 CG LYS A 52 2.932 7.734 5.151 1.00 33.20 C ATOM 768 CD LYS A 52 3.567 8.443 6.346 1.00 12.34 C ATOM 769 CE LYS A 52 3.854 9.893 5.985 1.00 63.05 C ATOM 770 NZ LYS A 52 4.456 10.613 7.131 1.00 22.40 N ATOM 0 H LYS A 52 3.681 3.955 5.274 1.00 25.12 H new ATOM 0 HA LYS A 52 1.318 5.286 4.670 1.00 24.44 H new ATOM 0 HB2 LYS A 52 2.770 5.998 6.394 1.00 72.12 H new ATOM 0 HB3 LYS A 52 4.172 5.999 5.342 1.00 72.12 H new ATOM 0 HG2 LYS A 52 3.411 8.040 4.221 1.00 33.20 H new ATOM 0 HG3 LYS A 52 1.876 7.991 5.065 1.00 33.20 H new ATOM 0 HD2 LYS A 52 2.899 8.397 7.206 1.00 12.34 H new ATOM 0 HD3 LYS A 52 4.490 7.939 6.632 1.00 12.34 H new ATOM 0 HE2 LYS A 52 4.529 9.932 5.130 1.00 63.05 H new ATOM 0 HE3 LYS A 52 2.930 10.387 5.685 1.00 63.05 H new ATOM 0 HZ1 LYS A 52 4.643 11.600 6.861 1.00 22.40 H new ATOM 0 HZ2 LYS A 52 3.799 10.593 7.937 1.00 22.40 H new ATOM 0 HZ3 LYS A 52 5.349 10.152 7.400 1.00 22.40 H new ATOM 780 N ILE A 53 3.542 5.889 2.311 1.00 41.51 N ATOM 781 CA ILE A 53 3.705 6.442 0.969 1.00 61.02 C ATOM 782 C ILE A 53 2.851 5.652 -0.028 1.00 62.32 C ATOM 783 O ILE A 53 2.128 6.242 -0.836 1.00 74.41 O ATOM 784 CB ILE A 53 5.216 6.469 0.610 1.00 41.12 C ATOM 785 CG1 ILE A 53 5.940 7.537 1.472 1.00 1.12 C ATOM 786 CG2 ILE A 53 5.466 6.748 -0.890 1.00 34.03 C ATOM 787 CD1 ILE A 53 7.456 7.558 1.267 1.00 65.05 C ATOM 0 H ILE A 53 4.421 5.566 2.716 1.00 41.51 H new ATOM 0 HA ILE A 53 3.348 7.471 0.926 1.00 61.02 H new ATOM 0 HB ILE A 53 5.617 5.478 0.824 1.00 41.12 H new ATOM 0 HG12 ILE A 53 5.535 8.521 1.234 1.00 1.12 H new ATOM 0 HG13 ILE A 53 5.726 7.350 2.524 1.00 1.12 H new ATOM 0 HG21 ILE A 53 6.538 6.756 -1.085 1.00 34.03 H new ATOM 0 HG22 ILE A 53 4.994 5.969 -1.489 1.00 34.03 H new ATOM 0 HG23 ILE A 53 5.042 7.716 -1.156 1.00 34.03 H new ATOM 0 HD11 ILE A 53 7.898 8.328 1.900 1.00 65.05 H new ATOM 0 HD12 ILE A 53 7.873 6.586 1.532 1.00 65.05 H new ATOM 0 HD13 ILE A 53 7.679 7.775 0.222 1.00 65.05 H new ATOM 798 N TRP A 54 2.917 4.320 0.008 1.00 53.11 N ATOM 799 CA TRP A 54 2.170 3.515 -0.951 1.00 22.14 C ATOM 800 C TRP A 54 0.665 3.697 -0.743 1.00 73.43 C ATOM 801 O TRP A 54 -0.055 3.963 -1.714 1.00 61.34 O ATOM 802 CB TRP A 54 2.570 2.043 -0.855 1.00 1.44 C ATOM 803 CG TRP A 54 2.178 1.219 -2.039 1.00 52.22 C ATOM 804 CD1 TRP A 54 2.963 0.929 -3.100 1.00 74.23 C ATOM 805 CD2 TRP A 54 0.909 0.545 -2.283 1.00 51.31 C ATOM 806 NE1 TRP A 54 2.257 0.137 -3.983 1.00 73.21 N ATOM 807 CE2 TRP A 54 1.012 -0.198 -3.496 1.00 41.10 C ATOM 808 CE3 TRP A 54 -0.316 0.493 -1.589 1.00 50.22 C ATOM 809 CZ2 TRP A 54 -0.031 -1.007 -3.971 1.00 1.54 C ATOM 810 CZ3 TRP A 54 -1.373 -0.303 -2.053 1.00 62.45 C ATOM 811 CH2 TRP A 54 -1.219 -1.066 -3.224 1.00 22.22 C ATOM 0 H TRP A 54 3.470 3.787 0.679 1.00 53.11 H new ATOM 0 HA TRP A 54 2.416 3.858 -1.956 1.00 22.14 H new ATOM 0 HB2 TRP A 54 3.650 1.980 -0.725 1.00 1.44 H new ATOM 0 HB3 TRP A 54 2.116 1.613 0.038 1.00 1.44 H new ATOM 0 HD1 TRP A 54 3.981 1.264 -3.236 1.00 74.23 H new ATOM 0 HE1 TRP A 54 2.615 -0.165 -4.889 1.00 73.21 H new ATOM 0 HE3 TRP A 54 -0.443 1.074 -0.687 1.00 50.22 H new ATOM 0 HZ2 TRP A 54 0.077 -1.569 -4.887 1.00 1.54 H new ATOM 0 HZ3 TRP A 54 -2.306 -0.330 -1.510 1.00 62.45 H new ATOM 0 HH2 TRP A 54 -2.025 -1.706 -3.553 1.00 22.22 H new ATOM 821 N PHE A 55 0.184 3.569 0.502 1.00 50.44 N ATOM 822 CA PHE A 55 -1.237 3.721 0.811 1.00 62.44 C ATOM 823 C PHE A 55 -1.698 5.153 0.482 1.00 50.31 C ATOM 824 O PHE A 55 -2.812 5.347 0.001 1.00 50.24 O ATOM 825 CB PHE A 55 -1.547 3.349 2.282 1.00 21.04 C ATOM 826 CG PHE A 55 -1.677 1.863 2.643 1.00 2.33 C ATOM 827 CD1 PHE A 55 -0.581 0.984 2.524 1.00 11.41 C ATOM 828 CD2 PHE A 55 -2.887 1.353 3.171 1.00 44.51 C ATOM 829 CE1 PHE A 55 -0.669 -0.347 2.972 1.00 70.24 C ATOM 830 CE2 PHE A 55 -2.989 0.004 3.582 1.00 51.34 C ATOM 831 CZ PHE A 55 -1.868 -0.840 3.507 1.00 21.22 C ATOM 0 H PHE A 55 0.766 3.359 1.313 1.00 50.44 H new ATOM 0 HA PHE A 55 -1.798 3.025 0.187 1.00 62.44 H new ATOM 0 HB2 PHE A 55 -0.761 3.776 2.906 1.00 21.04 H new ATOM 0 HB3 PHE A 55 -2.478 3.842 2.561 1.00 21.04 H new ATOM 0 HD1 PHE A 55 0.339 1.337 2.083 1.00 11.41 H new ATOM 0 HD2 PHE A 55 -3.744 2.003 3.261 1.00 44.51 H new ATOM 0 HE1 PHE A 55 0.193 -0.994 2.903 1.00 70.24 H new ATOM 0 HE2 PHE A 55 -3.928 -0.378 3.954 1.00 51.34 H new ATOM 0 HZ PHE A 55 -1.929 -1.859 3.858 1.00 21.22 H new ATOM 840 N GLN A 56 -0.846 6.162 0.691 1.00 51.22 N ATOM 841 CA GLN A 56 -1.086 7.562 0.335 1.00 11.44 C ATOM 842 C GLN A 56 -1.426 7.662 -1.157 1.00 70.41 C ATOM 843 O GLN A 56 -2.449 8.255 -1.518 1.00 62.12 O ATOM 844 CB GLN A 56 0.144 8.453 0.660 1.00 12.22 C ATOM 845 CG GLN A 56 0.117 9.251 1.980 1.00 42.51 C ATOM 846 CD GLN A 56 0.517 10.708 1.735 1.00 65.11 C ATOM 847 OE1 GLN A 56 -0.304 11.622 1.748 1.00 71.42 O ATOM 848 NE2 GLN A 56 1.786 10.984 1.488 1.00 24.03 N ATOM 0 H GLN A 56 0.064 6.019 1.129 1.00 51.22 H new ATOM 0 HA GLN A 56 -1.925 7.924 0.930 1.00 11.44 H new ATOM 0 HB2 GLN A 56 1.028 7.815 0.671 1.00 12.22 H new ATOM 0 HB3 GLN A 56 0.272 9.161 -0.159 1.00 12.22 H new ATOM 0 HG2 GLN A 56 -0.881 9.210 2.416 1.00 42.51 H new ATOM 0 HG3 GLN A 56 0.798 8.797 2.700 1.00 42.51 H new ATOM 0 HE21 GLN A 56 2.478 10.234 1.474 1.00 24.03 H new ATOM 0 HE22 GLN A 56 2.074 11.947 1.311 1.00 24.03 H new ATOM 855 N ASN A 57 -0.574 7.096 -2.021 1.00 14.42 N ATOM 856 CA ASN A 57 -0.649 7.245 -3.466 1.00 24.31 C ATOM 857 C ASN A 57 -1.827 6.459 -4.038 1.00 62.34 C ATOM 858 O ASN A 57 -2.484 6.925 -4.972 1.00 34.25 O ATOM 859 CB ASN A 57 0.676 6.769 -4.089 1.00 74.41 C ATOM 860 CG ASN A 57 1.719 7.880 -4.235 1.00 53.33 C ATOM 861 OD1 ASN A 57 1.397 9.025 -4.572 1.00 51.33 O ATOM 862 ND2 ASN A 57 2.980 7.568 -3.987 1.00 62.44 N ATOM 0 H ASN A 57 0.203 6.509 -1.719 1.00 14.42 H new ATOM 0 HA ASN A 57 -0.809 8.295 -3.709 1.00 24.31 H new ATOM 0 HB2 ASN A 57 1.091 5.971 -3.473 1.00 74.41 H new ATOM 0 HB3 ASN A 57 0.473 6.341 -5.071 1.00 74.41 H new ATOM 0 HD21 ASN A 57 3.707 8.278 -4.073 1.00 62.44 H new ATOM 0 HD22 ASN A 57 3.225 6.617 -3.710 1.00 62.44 H new ATOM 868 N ARG A 58 -2.130 5.288 -3.473 1.00 44.13 N ATOM 869 CA ARG A 58 -3.310 4.497 -3.816 1.00 71.24 C ATOM 870 C ARG A 58 -4.583 5.249 -3.435 1.00 34.03 C ATOM 871 O ARG A 58 -5.442 5.457 -4.298 1.00 72.31 O ATOM 872 CB ARG A 58 -3.190 3.108 -3.167 1.00 25.24 C ATOM 873 CG ARG A 58 -2.645 2.066 -4.175 1.00 13.15 C ATOM 874 CD ARG A 58 -3.730 1.050 -4.558 1.00 13.41 C ATOM 875 NE ARG A 58 -3.250 -0.015 -5.458 1.00 21.02 N ATOM 876 CZ ARG A 58 -3.891 -1.159 -5.739 1.00 62.42 C ATOM 877 NH1 ARG A 58 -5.052 -1.464 -5.168 1.00 45.13 N ATOM 878 NH2 ARG A 58 -3.373 -2.017 -6.602 1.00 71.44 N ATOM 0 H ARG A 58 -1.551 4.857 -2.752 1.00 44.13 H new ATOM 0 HA ARG A 58 -3.371 4.342 -4.893 1.00 71.24 H new ATOM 0 HB2 ARG A 58 -2.528 3.163 -2.303 1.00 25.24 H new ATOM 0 HB3 ARG A 58 -4.166 2.789 -2.801 1.00 25.24 H new ATOM 0 HG2 ARG A 58 -2.286 2.574 -5.070 1.00 13.15 H new ATOM 0 HG3 ARG A 58 -1.792 1.545 -3.740 1.00 13.15 H new ATOM 0 HD2 ARG A 58 -4.127 0.596 -3.650 1.00 13.41 H new ATOM 0 HD3 ARG A 58 -4.555 1.576 -5.039 1.00 13.41 H new ATOM 0 HE ARG A 58 -2.347 0.132 -5.909 1.00 21.02 H new ATOM 0 HH11 ARG A 58 -5.476 -0.821 -4.499 1.00 45.13 H new ATOM 0 HH12 ARG A 58 -5.519 -2.341 -5.399 1.00 45.13 H new ATOM 0 HH21 ARG A 58 -2.483 -1.809 -7.056 1.00 71.44 H new ATOM 0 HH22 ARG A 58 -3.863 -2.886 -6.814 1.00 71.44 H new ATOM 889 N ARG A 59 -4.688 5.730 -2.189 1.00 21.43 N ATOM 890 CA ARG A 59 -5.833 6.510 -1.707 1.00 12.33 C ATOM 891 C ARG A 59 -6.160 7.699 -2.605 1.00 2.30 C ATOM 892 O ARG A 59 -7.338 8.018 -2.747 1.00 65.31 O ATOM 893 CB ARG A 59 -5.572 7.035 -0.286 1.00 10.11 C ATOM 894 CG ARG A 59 -5.862 6.001 0.808 1.00 65.45 C ATOM 895 CD ARG A 59 -5.294 6.432 2.167 1.00 23.00 C ATOM 896 NE ARG A 59 -5.574 7.827 2.545 1.00 12.34 N ATOM 897 CZ ARG A 59 -6.744 8.382 2.879 1.00 21.44 C ATOM 898 NH1 ARG A 59 -7.905 7.756 2.713 1.00 4.22 N ATOM 899 NH2 ARG A 59 -6.753 9.591 3.406 1.00 22.20 N ATOM 0 H ARG A 59 -3.970 5.586 -1.479 1.00 21.43 H new ATOM 0 HA ARG A 59 -6.684 5.829 -1.715 1.00 12.33 H new ATOM 0 HB2 ARG A 59 -4.532 7.352 -0.209 1.00 10.11 H new ATOM 0 HB3 ARG A 59 -6.188 7.918 -0.114 1.00 10.11 H new ATOM 0 HG2 ARG A 59 -6.939 5.856 0.894 1.00 65.45 H new ATOM 0 HG3 ARG A 59 -5.433 5.041 0.523 1.00 65.45 H new ATOM 0 HD2 ARG A 59 -5.698 5.775 2.937 1.00 23.00 H new ATOM 0 HD3 ARG A 59 -4.214 6.284 2.156 1.00 23.00 H new ATOM 0 HE ARG A 59 -4.769 8.453 2.553 1.00 12.34 H new ATOM 0 HH11 ARG A 59 -7.926 6.816 2.317 1.00 4.22 H new ATOM 0 HH12 ARG A 59 -8.775 8.216 2.981 1.00 4.22 H new ATOM 0 HH21 ARG A 59 -5.875 10.090 3.554 1.00 22.20 H new ATOM 0 HH22 ARG A 59 -7.638 10.028 3.666 1.00 22.20 H new ATOM 910 N ALA A 60 -5.152 8.354 -3.184 1.00 50.24 N ATOM 911 CA ALA A 60 -5.338 9.536 -4.011 1.00 71.25 C ATOM 912 C ALA A 60 -6.320 9.234 -5.143 1.00 5.52 C ATOM 913 O ALA A 60 -7.377 9.853 -5.240 1.00 64.01 O ATOM 914 CB ALA A 60 -3.982 10.009 -4.544 1.00 33.12 C ATOM 0 H ALA A 60 -4.176 8.072 -3.088 1.00 50.24 H new ATOM 0 HA ALA A 60 -5.764 10.342 -3.414 1.00 71.25 H new ATOM 0 HB1 ALA A 60 -4.123 10.895 -5.163 1.00 33.12 H new ATOM 0 HB2 ALA A 60 -3.327 10.252 -3.707 1.00 33.12 H new ATOM 0 HB3 ALA A 60 -3.529 9.217 -5.141 1.00 33.12 H new ATOM 920 N LYS A 61 -6.002 8.238 -5.972 1.00 50.42 N ATOM 921 CA LYS A 61 -6.856 7.856 -7.090 1.00 30.34 C ATOM 922 C LYS A 61 -8.230 7.408 -6.593 1.00 45.13 C ATOM 923 O LYS A 61 -9.228 7.772 -7.194 1.00 54.11 O ATOM 924 CB LYS A 61 -6.162 6.764 -7.910 1.00 30.15 C ATOM 925 CG LYS A 61 -6.691 6.662 -9.350 1.00 74.03 C ATOM 926 CD LYS A 61 -5.861 5.627 -10.126 1.00 31.23 C ATOM 927 CE LYS A 61 -6.364 5.446 -11.570 1.00 41.10 C ATOM 928 NZ LYS A 61 -5.897 6.498 -12.505 1.00 72.44 N ATOM 0 H LYS A 61 -5.152 7.680 -5.886 1.00 50.42 H new ATOM 0 HA LYS A 61 -7.018 8.719 -7.736 1.00 30.34 H new ATOM 0 HB2 LYS A 61 -5.091 6.963 -7.936 1.00 30.15 H new ATOM 0 HB3 LYS A 61 -6.295 5.804 -7.412 1.00 30.15 H new ATOM 0 HG2 LYS A 61 -7.741 6.371 -9.344 1.00 74.03 H new ATOM 0 HG3 LYS A 61 -6.632 7.634 -9.841 1.00 74.03 H new ATOM 0 HD2 LYS A 61 -4.817 5.939 -10.143 1.00 31.23 H new ATOM 0 HD3 LYS A 61 -5.899 4.669 -9.607 1.00 31.23 H new ATOM 0 HE2 LYS A 61 -6.037 4.474 -11.939 1.00 41.10 H new ATOM 0 HE3 LYS A 61 -7.454 5.435 -11.566 1.00 41.10 H new ATOM 0 HZ1 LYS A 61 -6.275 6.310 -13.456 1.00 72.44 H new ATOM 0 HZ2 LYS A 61 -6.231 7.427 -12.177 1.00 72.44 H new ATOM 0 HZ3 LYS A 61 -4.858 6.496 -12.539 1.00 72.44 H new ATOM 938 N TRP A 62 -8.311 6.678 -5.476 1.00 24.24 N ATOM 939 CA TRP A 62 -9.590 6.241 -4.909 1.00 32.42 C ATOM 940 C TRP A 62 -10.507 7.420 -4.546 1.00 65.24 C ATOM 941 O TRP A 62 -11.725 7.320 -4.693 1.00 32.35 O ATOM 942 CB TRP A 62 -9.319 5.344 -3.699 1.00 4.51 C ATOM 943 CG TRP A 62 -10.496 5.002 -2.837 1.00 10.42 C ATOM 944 CD1 TRP A 62 -11.479 4.123 -3.137 1.00 42.51 C ATOM 945 CD2 TRP A 62 -10.829 5.533 -1.518 1.00 32.34 C ATOM 946 NE1 TRP A 62 -12.394 4.085 -2.104 1.00 45.42 N ATOM 947 CE2 TRP A 62 -12.036 4.921 -1.073 1.00 33.33 C ATOM 948 CE3 TRP A 62 -10.236 6.484 -0.662 1.00 71.04 C ATOM 949 CZ2 TRP A 62 -12.621 5.227 0.164 1.00 61.25 C ATOM 950 CZ3 TRP A 62 -10.810 6.797 0.586 1.00 51.25 C ATOM 951 CH2 TRP A 62 -11.993 6.161 1.003 1.00 50.11 C ATOM 0 H TRP A 62 -7.496 6.375 -4.942 1.00 24.24 H new ATOM 0 HA TRP A 62 -10.127 5.673 -5.668 1.00 32.42 H new ATOM 0 HB2 TRP A 62 -8.878 4.414 -4.057 1.00 4.51 H new ATOM 0 HB3 TRP A 62 -8.571 5.832 -3.075 1.00 4.51 H new ATOM 0 HD1 TRP A 62 -11.539 3.541 -4.045 1.00 42.51 H new ATOM 0 HE1 TRP A 62 -13.234 3.507 -2.106 1.00 45.42 H new ATOM 0 HE3 TRP A 62 -9.327 6.980 -0.968 1.00 71.04 H new ATOM 0 HZ2 TRP A 62 -13.542 4.751 0.467 1.00 61.25 H new ATOM 0 HZ3 TRP A 62 -10.339 7.529 1.226 1.00 51.25 H new ATOM 0 HH2 TRP A 62 -12.418 6.391 1.969 1.00 50.11 H new ATOM 961 N LYS A 63 -9.965 8.569 -4.132 1.00 74.11 N ATOM 962 CA LYS A 63 -10.770 9.777 -3.938 1.00 31.34 C ATOM 963 C LYS A 63 -11.420 10.226 -5.251 1.00 5.34 C ATOM 964 O LYS A 63 -12.603 10.581 -5.254 1.00 42.34 O ATOM 965 CB LYS A 63 -9.951 10.896 -3.275 1.00 42.04 C ATOM 966 CG LYS A 63 -9.615 10.552 -1.809 1.00 33.13 C ATOM 967 CD LYS A 63 -9.882 11.734 -0.870 1.00 50.23 C ATOM 968 CE LYS A 63 -9.617 11.332 0.585 1.00 3.44 C ATOM 969 NZ LYS A 63 -9.919 12.435 1.522 1.00 4.32 N ATOM 0 H LYS A 63 -8.973 8.687 -3.925 1.00 74.11 H new ATOM 0 HA LYS A 63 -11.581 9.535 -3.251 1.00 31.34 H new ATOM 0 HB2 LYS A 63 -9.029 11.055 -3.834 1.00 42.04 H new ATOM 0 HB3 LYS A 63 -10.511 11.830 -3.312 1.00 42.04 H new ATOM 0 HG2 LYS A 63 -10.209 9.695 -1.492 1.00 33.13 H new ATOM 0 HG3 LYS A 63 -8.568 10.259 -1.735 1.00 33.13 H new ATOM 0 HD2 LYS A 63 -9.245 12.575 -1.143 1.00 50.23 H new ATOM 0 HD3 LYS A 63 -10.914 12.068 -0.979 1.00 50.23 H new ATOM 0 HE2 LYS A 63 -10.224 10.463 0.839 1.00 3.44 H new ATOM 0 HE3 LYS A 63 -8.574 11.036 0.696 1.00 3.44 H new ATOM 0 HZ1 LYS A 63 -9.727 12.125 2.496 1.00 4.32 H new ATOM 0 HZ2 LYS A 63 -9.322 13.256 1.296 1.00 4.32 H new ATOM 0 HZ3 LYS A 63 -10.921 12.701 1.434 1.00 4.32 H new