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 Set 1.1: A 38 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 42 HIS : no HD1:sc= -0.032 X(o=-0.032,f=0.4) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0432 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0565 USER MOD Single : A 18 GLN : amide:sc= 1.45 K(o=1.5,f=-5.8!) 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 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -150:sc= 1.06 (180deg=0.135) USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00294) 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 39 GLN : amide:sc= 0.809 K(o=0.81,f=-0.028) 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=-0.031) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0.6 K(o=0.6,f=-5!) USER MOD Single : A 57 ASN : amide:sc= -0.011 X(o=-0.011,f=-0.15) 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 11.968 1.047 -4.057 1.00 20.15 N ATOM 173 CA ALA A 13 11.867 1.130 -2.598 1.00 2.21 C ATOM 174 C ALA A 13 11.079 -0.019 -1.947 1.00 0.24 C ATOM 175 O ALA A 13 11.133 -0.178 -0.729 1.00 74.50 O ATOM 176 CB ALA A 13 11.204 2.463 -2.235 1.00 75.54 C ATOM 0 HA ALA A 13 12.882 1.053 -2.209 1.00 2.21 H new ATOM 0 HB1 ALA A 13 11.119 2.544 -1.151 1.00 75.54 H new ATOM 0 HB2 ALA A 13 11.810 3.286 -2.614 1.00 75.54 H new ATOM 0 HB3 ALA A 13 10.210 2.508 -2.681 1.00 75.54 H new ATOM 182 N PHE A 14 10.348 -0.813 -2.723 1.00 34.42 N ATOM 183 CA PHE A 14 9.446 -1.857 -2.262 1.00 54.13 C ATOM 184 C PHE A 14 9.690 -3.046 -3.182 1.00 2.25 C ATOM 185 O PHE A 14 9.962 -2.840 -4.369 1.00 31.15 O ATOM 186 CB PHE A 14 8.001 -1.354 -2.381 1.00 52.53 C ATOM 187 CG PHE A 14 7.672 -0.100 -1.582 1.00 60.32 C ATOM 188 CD1 PHE A 14 8.074 1.166 -2.053 1.00 31.14 C ATOM 189 CD2 PHE A 14 6.915 -0.181 -0.401 1.00 74.20 C ATOM 190 CE1 PHE A 14 7.779 2.330 -1.320 1.00 34.51 C ATOM 191 CE2 PHE A 14 6.561 0.987 0.298 1.00 33.42 C ATOM 192 CZ PHE A 14 7.010 2.241 -0.150 1.00 15.21 C ATOM 0 H PHE A 14 10.371 -0.740 -3.740 1.00 34.42 H new ATOM 0 HA PHE A 14 9.614 -2.133 -1.221 1.00 54.13 H new ATOM 0 HB2 PHE A 14 7.789 -1.159 -3.432 1.00 52.53 H new ATOM 0 HB3 PHE A 14 7.330 -2.152 -2.063 1.00 52.53 H new ATOM 0 HD1 PHE A 14 8.614 1.243 -2.985 1.00 31.14 H new ATOM 0 HD2 PHE A 14 6.603 -1.145 -0.028 1.00 74.20 H new ATOM 0 HE1 PHE A 14 8.143 3.289 -1.657 1.00 34.51 H new ATOM 0 HE2 PHE A 14 5.943 0.920 1.181 1.00 33.42 H new ATOM 0 HZ PHE A 14 6.764 3.134 0.405 1.00 15.21 H new ATOM 201 N THR A 15 9.668 -4.275 -2.672 1.00 31.34 N ATOM 202 CA THR A 15 9.880 -5.442 -3.522 1.00 72.10 C ATOM 203 C THR A 15 8.566 -5.817 -4.219 1.00 75.32 C ATOM 204 O THR A 15 7.517 -5.222 -3.971 1.00 72.01 O ATOM 205 CB THR A 15 10.525 -6.604 -2.749 1.00 0.42 C ATOM 206 OG1 THR A 15 9.564 -7.277 -1.959 1.00 3.15 O ATOM 207 CG2 THR A 15 11.709 -6.187 -1.872 1.00 62.02 C ATOM 0 H THR A 15 9.508 -4.487 -1.687 1.00 31.34 H new ATOM 0 HA THR A 15 10.600 -5.194 -4.302 1.00 72.10 H new ATOM 0 HB THR A 15 10.920 -7.274 -3.512 1.00 0.42 H new ATOM 0 HG1 THR A 15 9.995 -8.014 -1.477 1.00 3.15 H new ATOM 0 HG21 THR A 15 12.109 -7.062 -1.360 1.00 62.02 H new ATOM 0 HG22 THR A 15 12.486 -5.745 -2.496 1.00 62.02 H new ATOM 0 HG23 THR A 15 11.376 -5.456 -1.135 1.00 62.02 H new ATOM 215 N SER A 16 8.598 -6.820 -5.096 1.00 52.34 N ATOM 216 CA SER A 16 7.412 -7.354 -5.740 1.00 12.35 C ATOM 217 C SER A 16 6.503 -8.086 -4.750 1.00 60.12 C ATOM 218 O SER A 16 5.301 -8.189 -4.994 1.00 31.05 O ATOM 219 CB SER A 16 7.850 -8.273 -6.883 1.00 23.25 C ATOM 220 OG SER A 16 8.962 -9.066 -6.492 1.00 62.11 O ATOM 0 H SER A 16 9.461 -7.285 -5.378 1.00 52.34 H new ATOM 0 HA SER A 16 6.821 -6.529 -6.139 1.00 12.35 H new ATOM 0 HB2 SER A 16 7.022 -8.918 -7.175 1.00 23.25 H new ATOM 0 HB3 SER A 16 8.112 -7.676 -7.756 1.00 23.25 H new ATOM 0 HG SER A 16 9.226 -9.648 -7.235 1.00 62.11 H new ATOM 225 N GLU A 17 7.053 -8.588 -3.642 1.00 12.51 N ATOM 226 CA GLU A 17 6.261 -9.088 -2.528 1.00 71.31 C ATOM 227 C GLU A 17 5.585 -7.890 -1.875 1.00 42.44 C ATOM 228 O GLU A 17 4.363 -7.812 -1.921 1.00 20.35 O ATOM 229 CB GLU A 17 7.136 -9.954 -1.607 1.00 75.33 C ATOM 230 CG GLU A 17 6.953 -11.431 -2.012 1.00 14.55 C ATOM 231 CD GLU A 17 8.104 -12.337 -1.571 1.00 74.01 C ATOM 232 OE1 GLU A 17 8.288 -12.571 -0.356 1.00 31.13 O ATOM 233 OE2 GLU A 17 8.829 -12.855 -2.445 1.00 71.20 O ATOM 0 H GLU A 17 8.060 -8.657 -3.497 1.00 12.51 H new ATOM 0 HA GLU A 17 5.464 -9.763 -2.840 1.00 71.31 H new ATOM 0 HB2 GLU A 17 8.183 -9.663 -1.695 1.00 75.33 H new ATOM 0 HB3 GLU A 17 6.851 -9.808 -0.565 1.00 75.33 H new ATOM 0 HG2 GLU A 17 6.024 -11.804 -1.582 1.00 14.55 H new ATOM 0 HG3 GLU A 17 6.850 -11.491 -3.095 1.00 14.55 H new ATOM 238 N GLN A 18 6.351 -6.912 -1.383 1.00 22.13 N ATOM 239 CA GLN A 18 5.792 -5.746 -0.695 1.00 42.33 C ATOM 240 C GLN A 18 4.701 -5.043 -1.518 1.00 23.04 C ATOM 241 O GLN A 18 3.639 -4.762 -0.980 1.00 32.25 O ATOM 242 CB GLN A 18 6.929 -4.796 -0.283 1.00 11.13 C ATOM 243 CG GLN A 18 7.668 -5.344 0.956 1.00 11.11 C ATOM 244 CD GLN A 18 9.119 -4.885 1.124 1.00 72.22 C ATOM 245 OE1 GLN A 18 9.696 -4.238 0.252 1.00 24.31 O ATOM 246 NE2 GLN A 18 9.731 -5.274 2.234 1.00 32.14 N ATOM 0 H GLN A 18 7.369 -6.906 -1.450 1.00 22.13 H new ATOM 0 HA GLN A 18 5.288 -6.088 0.209 1.00 42.33 H new ATOM 0 HB2 GLN A 18 7.630 -4.678 -1.109 1.00 11.13 H new ATOM 0 HB3 GLN A 18 6.524 -3.808 -0.065 1.00 11.13 H new ATOM 0 HG2 GLN A 18 7.110 -5.054 1.846 1.00 11.11 H new ATOM 0 HG3 GLN A 18 7.654 -6.433 0.912 1.00 11.11 H new ATOM 0 HE21 GLN A 18 9.221 -5.810 2.937 1.00 32.14 H new ATOM 0 HE22 GLN A 18 10.712 -5.037 2.385 1.00 32.14 H new ATOM 253 N LEU A 19 4.918 -4.789 -2.813 1.00 0.52 N ATOM 254 CA LEU A 19 3.957 -4.062 -3.655 1.00 41.51 C ATOM 255 C LEU A 19 2.689 -4.853 -3.985 1.00 74.24 C ATOM 256 O LEU A 19 1.739 -4.267 -4.510 1.00 51.52 O ATOM 257 CB LEU A 19 4.628 -3.687 -4.982 1.00 13.45 C ATOM 258 CG LEU A 19 5.641 -2.543 -4.878 1.00 31.34 C ATOM 259 CD1 LEU A 19 6.306 -2.395 -6.245 1.00 15.52 C ATOM 260 CD2 LEU A 19 4.991 -1.220 -4.455 1.00 23.13 C ATOM 0 H LEU A 19 5.761 -5.080 -3.307 1.00 0.52 H new ATOM 0 HA LEU A 19 3.658 -3.188 -3.076 1.00 41.51 H new ATOM 0 HB2 LEU A 19 5.132 -4.567 -5.382 1.00 13.45 H new ATOM 0 HB3 LEU A 19 3.856 -3.408 -5.699 1.00 13.45 H new ATOM 0 HG LEU A 19 6.372 -2.782 -4.105 1.00 31.34 H new ATOM 0 HD11 LEU A 19 7.036 -1.587 -6.209 1.00 15.52 H new ATOM 0 HD12 LEU A 19 6.808 -3.326 -6.508 1.00 15.52 H new ATOM 0 HD13 LEU A 19 5.549 -2.167 -6.995 1.00 15.52 H new ATOM 0 HD21 LEU A 19 5.753 -0.443 -4.397 1.00 23.13 H new ATOM 0 HD22 LEU A 19 4.237 -0.934 -5.188 1.00 23.13 H new ATOM 0 HD23 LEU A 19 4.521 -1.341 -3.479 1.00 23.13 H new ATOM 271 N LEU A 20 2.694 -6.165 -3.760 1.00 53.30 N ATOM 272 CA LEU A 20 1.550 -7.041 -4.007 1.00 3.34 C ATOM 273 C LEU A 20 0.763 -7.221 -2.708 1.00 0.54 C ATOM 274 O LEU A 20 -0.460 -7.096 -2.709 1.00 61.23 O ATOM 275 CB LEU A 20 2.070 -8.364 -4.598 1.00 75.12 C ATOM 276 CG LEU A 20 1.045 -9.350 -5.194 1.00 43.52 C ATOM 277 CD1 LEU A 20 0.323 -10.158 -4.125 1.00 72.30 C ATOM 278 CD2 LEU A 20 0.039 -8.685 -6.133 1.00 3.22 C ATOM 0 H LEU A 20 3.508 -6.659 -3.394 1.00 53.30 H new ATOM 0 HA LEU A 20 0.859 -6.610 -4.731 1.00 3.34 H new ATOM 0 HB2 LEU A 20 2.789 -8.119 -5.379 1.00 75.12 H new ATOM 0 HB3 LEU A 20 2.617 -8.887 -3.813 1.00 75.12 H new ATOM 0 HG LEU A 20 1.638 -10.039 -5.795 1.00 43.52 H new ATOM 0 HD11 LEU A 20 -0.387 -10.836 -4.599 1.00 72.30 H new ATOM 0 HD12 LEU A 20 1.049 -10.735 -3.552 1.00 72.30 H new ATOM 0 HD13 LEU A 20 -0.211 -9.482 -3.457 1.00 72.30 H new ATOM 0 HD21 LEU A 20 -0.652 -9.436 -6.516 1.00 3.22 H new ATOM 0 HD22 LEU A 20 -0.518 -7.923 -5.588 1.00 3.22 H new ATOM 0 HD23 LEU A 20 0.569 -8.221 -6.965 1.00 3.22 H new ATOM 289 N GLU A 21 1.454 -7.455 -1.590 1.00 71.24 N ATOM 290 CA GLU A 21 0.839 -7.569 -0.267 1.00 52.24 C ATOM 291 C GLU A 21 0.110 -6.278 0.132 1.00 31.13 C ATOM 292 O GLU A 21 -0.882 -6.311 0.861 1.00 51.51 O ATOM 293 CB GLU A 21 1.920 -7.877 0.774 1.00 34.41 C ATOM 294 CG GLU A 21 2.619 -9.228 0.578 1.00 44.23 C ATOM 295 CD GLU A 21 1.721 -10.455 0.706 1.00 12.55 C ATOM 296 OE1 GLU A 21 0.608 -10.384 1.276 1.00 22.05 O ATOM 297 OE2 GLU A 21 2.185 -11.515 0.230 1.00 42.22 O ATOM 0 H GLU A 21 2.467 -7.572 -1.578 1.00 71.24 H new ATOM 0 HA GLU A 21 0.107 -8.376 -0.307 1.00 52.24 H new ATOM 0 HB2 GLU A 21 2.670 -7.086 0.747 1.00 34.41 H new ATOM 0 HB3 GLU A 21 1.469 -7.855 1.766 1.00 34.41 H new ATOM 0 HG2 GLU A 21 3.081 -9.239 -0.409 1.00 44.23 H new ATOM 0 HG3 GLU A 21 3.424 -9.310 1.308 1.00 44.23 H new ATOM 302 N LEU A 22 0.594 -5.144 -0.376 1.00 61.13 N ATOM 303 CA LEU A 22 0.069 -3.818 -0.091 1.00 5.41 C ATOM 304 C LEU A 22 -1.347 -3.688 -0.638 1.00 40.24 C ATOM 305 O LEU A 22 -2.245 -3.209 0.053 1.00 14.34 O ATOM 306 CB LEU A 22 1.024 -2.778 -0.707 1.00 1.51 C ATOM 307 CG LEU A 22 1.863 -1.942 0.287 1.00 73.21 C ATOM 308 CD1 LEU A 22 2.426 -2.695 1.500 1.00 72.03 C ATOM 309 CD2 LEU A 22 3.048 -1.298 -0.451 1.00 55.30 C ATOM 0 H LEU A 22 1.387 -5.128 -1.017 1.00 61.13 H new ATOM 0 HA LEU A 22 0.011 -3.648 0.984 1.00 5.41 H new ATOM 0 HB2 LEU A 22 1.708 -3.297 -1.379 1.00 1.51 H new ATOM 0 HB3 LEU A 22 0.436 -2.093 -1.318 1.00 1.51 H new ATOM 0 HG LEU A 22 1.155 -1.214 0.683 1.00 73.21 H new ATOM 0 HD11 LEU A 22 2.995 -2.006 2.124 1.00 72.03 H new ATOM 0 HD12 LEU A 22 1.605 -3.116 2.080 1.00 72.03 H new ATOM 0 HD13 LEU A 22 3.078 -3.499 1.159 1.00 72.03 H new ATOM 0 HD21 LEU A 22 3.638 -0.709 0.252 1.00 55.30 H new ATOM 0 HD22 LEU A 22 3.673 -2.078 -0.885 1.00 55.30 H new ATOM 0 HD23 LEU A 22 2.674 -0.649 -1.243 1.00 55.30 H new ATOM 320 N GLU A 23 -1.560 -4.119 -1.883 1.00 1.43 N ATOM 321 CA GLU A 23 -2.875 -4.071 -2.493 1.00 64.02 C ATOM 322 C GLU A 23 -3.774 -5.213 -2.048 1.00 22.03 C ATOM 323 O GLU A 23 -4.997 -5.079 -2.102 1.00 34.24 O ATOM 324 CB GLU A 23 -2.753 -3.993 -4.008 1.00 64.30 C ATOM 325 CG GLU A 23 -1.955 -5.111 -4.687 1.00 42.43 C ATOM 326 CD GLU A 23 -2.193 -5.086 -6.214 1.00 71.00 C ATOM 327 OE1 GLU A 23 -2.727 -4.084 -6.755 1.00 75.03 O ATOM 328 OE2 GLU A 23 -1.851 -6.065 -6.916 1.00 22.35 O ATOM 0 H GLU A 23 -0.832 -4.505 -2.484 1.00 1.43 H new ATOM 0 HA GLU A 23 -3.365 -3.162 -2.143 1.00 64.02 H new ATOM 0 HB2 GLU A 23 -3.757 -3.985 -4.431 1.00 64.30 H new ATOM 0 HB3 GLU A 23 -2.291 -3.040 -4.265 1.00 64.30 H new ATOM 0 HG2 GLU A 23 -0.893 -4.989 -4.475 1.00 42.43 H new ATOM 0 HG3 GLU A 23 -2.252 -6.078 -4.281 1.00 42.43 H new ATOM 333 N LYS A 24 -3.202 -6.306 -1.548 1.00 41.30 N ATOM 334 CA LYS A 24 -3.898 -7.293 -0.747 1.00 43.50 C ATOM 335 C LYS A 24 -4.617 -6.559 0.383 1.00 11.13 C ATOM 336 O LYS A 24 -5.847 -6.541 0.396 1.00 5.22 O ATOM 337 CB LYS A 24 -2.895 -8.361 -0.282 1.00 54.13 C ATOM 338 CG LYS A 24 -3.327 -9.798 -0.606 1.00 4.12 C ATOM 339 CD LYS A 24 -2.604 -10.369 -1.836 1.00 53.10 C ATOM 340 CE LYS A 24 -2.919 -9.630 -3.147 1.00 54.52 C ATOM 341 NZ LYS A 24 -4.214 -10.026 -3.725 1.00 61.22 N ATOM 0 H LYS A 24 -2.218 -6.529 -1.696 1.00 41.30 H new ATOM 0 HA LYS A 24 -4.660 -7.831 -1.311 1.00 43.50 H new ATOM 0 HB2 LYS A 24 -1.929 -8.167 -0.749 1.00 54.13 H new ATOM 0 HB3 LYS A 24 -2.752 -8.268 0.795 1.00 54.13 H new ATOM 0 HG2 LYS A 24 -3.130 -10.436 0.256 1.00 4.12 H new ATOM 0 HG3 LYS A 24 -4.403 -9.820 -0.779 1.00 4.12 H new ATOM 0 HD2 LYS A 24 -1.529 -10.334 -1.661 1.00 53.10 H new ATOM 0 HD3 LYS A 24 -2.875 -11.419 -1.949 1.00 53.10 H new ATOM 0 HE2 LYS A 24 -2.921 -8.556 -2.962 1.00 54.52 H new ATOM 0 HE3 LYS A 24 -2.127 -9.827 -3.870 1.00 54.52 H new ATOM 0 HZ1 LYS A 24 -4.377 -9.498 -4.606 1.00 61.22 H new ATOM 0 HZ2 LYS A 24 -4.206 -11.046 -3.928 1.00 61.22 H new ATOM 0 HZ3 LYS A 24 -4.975 -9.814 -3.049 1.00 61.22 H new ATOM 351 N GLU A 25 -3.892 -5.872 1.259 1.00 32.03 N ATOM 352 CA GLU A 25 -4.485 -5.155 2.383 1.00 53.14 C ATOM 353 C GLU A 25 -5.411 -4.007 1.949 1.00 72.42 C ATOM 354 O GLU A 25 -6.355 -3.667 2.667 1.00 64.10 O ATOM 355 CB GLU A 25 -3.358 -4.634 3.294 1.00 24.01 C ATOM 356 CG GLU A 25 -3.033 -5.612 4.431 1.00 50.42 C ATOM 357 CD GLU A 25 -4.031 -5.479 5.583 1.00 43.41 C ATOM 358 OE1 GLU A 25 -5.244 -5.326 5.320 1.00 70.12 O ATOM 359 OE2 GLU A 25 -3.637 -5.500 6.774 1.00 62.24 O ATOM 0 H GLU A 25 -2.876 -5.796 1.210 1.00 32.03 H new ATOM 0 HA GLU A 25 -5.118 -5.856 2.927 1.00 53.14 H new ATOM 0 HB2 GLU A 25 -2.462 -4.462 2.698 1.00 24.01 H new ATOM 0 HB3 GLU A 25 -3.650 -3.672 3.716 1.00 24.01 H new ATOM 0 HG2 GLU A 25 -3.048 -6.633 4.050 1.00 50.42 H new ATOM 0 HG3 GLU A 25 -2.024 -5.424 4.798 1.00 50.42 H new ATOM 364 N PHE A 26 -5.202 -3.416 0.767 1.00 25.31 N ATOM 365 CA PHE A 26 -5.987 -2.266 0.315 1.00 22.04 C ATOM 366 C PHE A 26 -7.332 -2.713 -0.262 1.00 63.04 C ATOM 367 O PHE A 26 -8.132 -1.874 -0.690 1.00 1.13 O ATOM 368 CB PHE A 26 -5.198 -1.407 -0.687 1.00 35.03 C ATOM 369 CG PHE A 26 -5.825 -0.047 -0.975 1.00 23.35 C ATOM 370 CD1 PHE A 26 -5.889 0.930 0.034 1.00 43.52 C ATOM 371 CD2 PHE A 26 -6.425 0.216 -2.221 1.00 21.22 C ATOM 372 CE1 PHE A 26 -6.551 2.151 -0.191 1.00 3.25 C ATOM 373 CE2 PHE A 26 -7.103 1.428 -2.446 1.00 32.35 C ATOM 374 CZ PHE A 26 -7.168 2.397 -1.430 1.00 34.34 C ATOM 0 H PHE A 26 -4.490 -3.720 0.103 1.00 25.31 H new ATOM 0 HA PHE A 26 -6.193 -1.640 1.183 1.00 22.04 H new ATOM 0 HB2 PHE A 26 -4.189 -1.255 -0.303 1.00 35.03 H new ATOM 0 HB3 PHE A 26 -5.103 -1.956 -1.624 1.00 35.03 H new ATOM 0 HD1 PHE A 26 -5.426 0.741 0.991 1.00 43.52 H new ATOM 0 HD2 PHE A 26 -6.364 -0.518 -3.010 1.00 21.22 H new ATOM 0 HE1 PHE A 26 -6.585 2.899 0.588 1.00 3.25 H new ATOM 0 HE2 PHE A 26 -7.574 1.614 -3.400 1.00 32.35 H new ATOM 0 HZ PHE A 26 -7.690 3.327 -1.600 1.00 34.34 H new ATOM 383 N HIS A 27 -7.614 -4.012 -0.297 1.00 5.24 N ATOM 384 CA HIS A 27 -8.907 -4.496 -0.728 1.00 2.32 C ATOM 385 C HIS A 27 -9.965 -4.080 0.297 1.00 61.14 C ATOM 386 O HIS A 27 -10.956 -3.442 -0.074 1.00 41.50 O ATOM 387 CB HIS A 27 -8.829 -6.001 -0.945 1.00 72.11 C ATOM 388 CG HIS A 27 -9.908 -6.489 -1.870 1.00 61.30 C ATOM 389 ND1 HIS A 27 -11.208 -6.801 -1.531 1.00 55.44 N ATOM 390 CD2 HIS A 27 -9.788 -6.623 -3.226 1.00 55.31 C ATOM 391 CE1 HIS A 27 -11.851 -7.128 -2.662 1.00 15.35 C ATOM 392 NE2 HIS A 27 -11.026 -7.049 -3.720 1.00 61.12 N ATOM 0 H HIS A 27 -6.957 -4.745 -0.030 1.00 5.24 H new ATOM 0 HA HIS A 27 -9.200 -4.055 -1.681 1.00 2.32 H new ATOM 0 HB2 HIS A 27 -7.853 -6.259 -1.357 1.00 72.11 H new ATOM 0 HB3 HIS A 27 -8.915 -6.511 0.014 1.00 72.11 H new ATOM 0 HD2 HIS A 27 -8.899 -6.434 -3.810 1.00 55.31 H new ATOM 0 HE1 HIS A 27 -12.891 -7.416 -2.715 1.00 15.35 H new ATOM 0 HE2 HIS A 27 -11.257 -7.258 -4.691 1.00 61.12 H new ATOM 399 N CYS A 28 -9.740 -4.389 1.579 1.00 32.15 N ATOM 400 CA CYS A 28 -10.545 -3.909 2.687 1.00 11.35 C ATOM 401 C CYS A 28 -10.020 -2.559 3.153 1.00 54.21 C ATOM 402 O CYS A 28 -10.722 -1.557 3.012 1.00 31.45 O ATOM 403 CB CYS A 28 -10.543 -4.893 3.866 1.00 62.43 C ATOM 404 SG CYS A 28 -11.238 -6.478 3.355 1.00 5.31 S ATOM 0 H CYS A 28 -8.973 -4.994 1.872 1.00 32.15 H new ATOM 0 HA CYS A 28 -11.572 -3.813 2.333 1.00 11.35 H new ATOM 0 HB2 CYS A 28 -9.525 -5.034 4.230 1.00 62.43 H new ATOM 0 HB3 CYS A 28 -11.123 -4.483 4.693 1.00 62.43 H new ATOM 0 HG CYS A 28 -11.228 -7.301 4.361 1.00 5.31 H new ATOM 409 N LYS A 29 -8.827 -2.531 3.754 1.00 51.32 N ATOM 410 CA LYS A 29 -8.499 -1.479 4.702 1.00 22.41 C ATOM 411 C LYS A 29 -8.158 -0.201 3.938 1.00 63.03 C ATOM 412 O LYS A 29 -7.316 -0.203 3.034 1.00 52.22 O ATOM 413 CB LYS A 29 -7.407 -1.927 5.691 1.00 74.24 C ATOM 414 CG LYS A 29 -7.707 -3.273 6.401 1.00 72.01 C ATOM 415 CD LYS A 29 -6.719 -3.561 7.548 1.00 33.22 C ATOM 416 CE LYS A 29 -6.935 -4.868 8.342 1.00 2.44 C ATOM 417 NZ LYS A 29 -6.288 -6.057 7.742 1.00 50.53 N ATOM 0 H LYS A 29 -8.087 -3.216 3.600 1.00 51.32 H new ATOM 0 HA LYS A 29 -9.365 -1.261 5.327 1.00 22.41 H new ATOM 0 HB2 LYS A 29 -6.461 -2.014 5.156 1.00 74.24 H new ATOM 0 HB3 LYS A 29 -7.276 -1.152 6.446 1.00 74.24 H new ATOM 0 HG2 LYS A 29 -8.723 -3.255 6.795 1.00 72.01 H new ATOM 0 HG3 LYS A 29 -7.662 -4.083 5.673 1.00 72.01 H new ATOM 0 HD2 LYS A 29 -5.712 -3.579 7.132 1.00 33.22 H new ATOM 0 HD3 LYS A 29 -6.760 -2.727 8.249 1.00 33.22 H new ATOM 0 HE2 LYS A 29 -6.553 -4.732 9.354 1.00 2.44 H new ATOM 0 HE3 LYS A 29 -8.005 -5.055 8.428 1.00 2.44 H new ATOM 0 HZ1 LYS A 29 -6.840 -6.907 7.975 1.00 50.53 H new ATOM 0 HZ2 LYS A 29 -6.245 -5.945 6.709 1.00 50.53 H new ATOM 0 HZ3 LYS A 29 -5.324 -6.155 8.120 1.00 50.53 H new ATOM 427 N LYS A 30 -8.851 0.897 4.241 1.00 44.33 N ATOM 428 CA LYS A 30 -8.629 2.194 3.604 1.00 10.33 C ATOM 429 C LYS A 30 -7.519 2.953 4.318 1.00 62.33 C ATOM 430 O LYS A 30 -6.656 3.547 3.659 1.00 52.10 O ATOM 431 CB LYS A 30 -9.937 3.003 3.610 1.00 21.05 C ATOM 432 CG LYS A 30 -10.952 2.498 2.572 1.00 42.32 C ATOM 433 CD LYS A 30 -10.601 2.997 1.162 1.00 11.25 C ATOM 434 CE LYS A 30 -11.556 2.474 0.084 1.00 11.15 C ATOM 435 NZ LYS A 30 -11.453 1.020 -0.134 1.00 22.14 N ATOM 0 H LYS A 30 -9.590 0.910 4.944 1.00 44.33 H new ATOM 0 HA LYS A 30 -8.318 2.038 2.571 1.00 10.33 H new ATOM 0 HB2 LYS A 30 -10.384 2.955 4.603 1.00 21.05 H new ATOM 0 HB3 LYS A 30 -9.712 4.051 3.412 1.00 21.05 H new ATOM 0 HG2 LYS A 30 -10.973 1.408 2.580 1.00 42.32 H new ATOM 0 HG3 LYS A 30 -11.952 2.838 2.842 1.00 42.32 H new ATOM 0 HD2 LYS A 30 -10.616 4.087 1.155 1.00 11.25 H new ATOM 0 HD3 LYS A 30 -9.584 2.691 0.917 1.00 11.25 H new ATOM 0 HE2 LYS A 30 -12.580 2.720 0.366 1.00 11.15 H new ATOM 0 HE3 LYS A 30 -11.351 2.990 -0.854 1.00 11.15 H new ATOM 0 HZ1 LYS A 30 -12.112 0.734 -0.886 1.00 22.14 H new ATOM 0 HZ2 LYS A 30 -10.481 0.779 -0.415 1.00 22.14 H new ATOM 0 HZ3 LYS A 30 -11.693 0.519 0.745 1.00 22.14 H new ATOM 445 N TYR A 31 -7.539 2.992 5.647 1.00 54.43 N ATOM 446 CA TYR A 31 -6.599 3.781 6.427 1.00 22.25 C ATOM 447 C TYR A 31 -6.298 3.058 7.725 1.00 70.30 C ATOM 448 O TYR A 31 -7.099 3.029 8.655 1.00 14.13 O ATOM 449 CB TYR A 31 -7.064 5.233 6.635 1.00 63.00 C ATOM 450 CG TYR A 31 -8.389 5.470 7.340 1.00 51.30 C ATOM 451 CD1 TYR A 31 -8.424 5.642 8.736 1.00 1.53 C ATOM 452 CD2 TYR A 31 -9.582 5.588 6.600 1.00 3.11 C ATOM 453 CE1 TYR A 31 -9.631 5.946 9.386 1.00 50.50 C ATOM 454 CE2 TYR A 31 -10.793 5.908 7.241 1.00 10.12 C ATOM 455 CZ TYR A 31 -10.817 6.101 8.641 1.00 30.05 C ATOM 456 OH TYR A 31 -11.944 6.511 9.277 1.00 50.34 O ATOM 0 H TYR A 31 -8.211 2.474 6.213 1.00 54.43 H new ATOM 0 HA TYR A 31 -5.671 3.875 5.864 1.00 22.25 H new ATOM 0 HB2 TYR A 31 -6.289 5.753 7.199 1.00 63.00 H new ATOM 0 HB3 TYR A 31 -7.119 5.708 5.656 1.00 63.00 H new ATOM 0 HD1 TYR A 31 -7.516 5.539 9.312 1.00 1.53 H new ATOM 0 HD2 TYR A 31 -9.567 5.431 5.532 1.00 3.11 H new ATOM 0 HE1 TYR A 31 -9.650 6.061 10.460 1.00 50.50 H new ATOM 0 HE2 TYR A 31 -11.701 6.006 6.665 1.00 10.12 H new ATOM 0 HH TYR A 31 -12.679 6.573 8.632 1.00 50.34 H new ATOM 465 N LEU A 32 -5.110 2.470 7.771 1.00 63.41 N ATOM 466 CA LEU A 32 -4.636 1.779 8.944 1.00 34.04 C ATOM 467 C LEU A 32 -4.460 2.784 10.063 1.00 2.22 C ATOM 468 O LEU A 32 -3.784 3.810 9.887 1.00 10.45 O ATOM 469 CB LEU A 32 -3.327 1.048 8.659 1.00 32.25 C ATOM 470 CG LEU A 32 -3.375 -0.034 7.573 1.00 30.11 C ATOM 471 CD1 LEU A 32 -4.643 -0.875 7.566 1.00 34.05 C ATOM 472 CD2 LEU A 32 -3.153 0.562 6.179 1.00 14.53 C ATOM 0 H LEU A 32 -4.453 2.463 6.991 1.00 63.41 H new ATOM 0 HA LEU A 32 -5.367 1.027 9.240 1.00 34.04 H new ATOM 0 HB2 LEU A 32 -2.578 1.787 8.373 1.00 32.25 H new ATOM 0 HB3 LEU A 32 -2.983 0.588 9.585 1.00 32.25 H new ATOM 0 HG LEU A 32 -2.558 -0.708 7.830 1.00 30.11 H new ATOM 0 HD11 LEU A 32 -4.586 -1.612 6.765 1.00 34.05 H new ATOM 0 HD12 LEU A 32 -4.746 -1.386 8.523 1.00 34.05 H new ATOM 0 HD13 LEU A 32 -5.507 -0.230 7.405 1.00 34.05 H new ATOM 0 HD21 LEU A 32 -3.193 -0.232 5.433 1.00 14.53 H new ATOM 0 HD22 LEU A 32 -3.931 1.297 5.969 1.00 14.53 H new ATOM 0 HD23 LEU A 32 -2.177 1.046 6.141 1.00 14.53 H new ATOM 483 N SER A 33 -5.082 2.469 11.193 1.00 2.14 N ATOM 484 CA SER A 33 -4.877 3.113 12.473 1.00 25.04 C ATOM 485 C SER A 33 -3.437 2.876 12.960 1.00 10.23 C ATOM 486 O SER A 33 -2.674 2.142 12.336 1.00 5.13 O ATOM 487 CB SER A 33 -5.928 2.529 13.416 1.00 52.21 C ATOM 488 OG SER A 33 -5.990 3.248 14.628 1.00 63.13 O ATOM 0 H SER A 33 -5.775 1.721 11.238 1.00 2.14 H new ATOM 0 HA SER A 33 -4.995 4.195 12.419 1.00 25.04 H new ATOM 0 HB2 SER A 33 -6.904 2.546 12.931 1.00 52.21 H new ATOM 0 HB3 SER A 33 -5.693 1.485 13.623 1.00 52.21 H new ATOM 0 HG SER A 33 -6.672 2.851 15.209 1.00 63.13 H new ATOM 493 N LEU A 34 -3.062 3.494 14.084 1.00 71.13 N ATOM 494 CA LEU A 34 -1.703 3.443 14.632 1.00 53.43 C ATOM 495 C LEU A 34 -1.258 2.002 14.902 1.00 14.23 C ATOM 496 O LEU A 34 -0.128 1.624 14.585 1.00 13.23 O ATOM 497 CB LEU A 34 -1.616 4.308 15.911 1.00 52.13 C ATOM 498 CG LEU A 34 -0.493 5.363 15.858 1.00 25.03 C ATOM 499 CD1 LEU A 34 -0.617 6.313 17.053 1.00 30.21 C ATOM 500 CD2 LEU A 34 0.907 4.738 15.858 1.00 21.34 C ATOM 0 H LEU A 34 -3.704 4.052 14.647 1.00 71.13 H new ATOM 0 HA LEU A 34 -1.018 3.852 13.889 1.00 53.43 H new ATOM 0 HB2 LEU A 34 -2.570 4.811 16.067 1.00 52.13 H new ATOM 0 HB3 LEU A 34 -1.454 3.658 16.771 1.00 52.13 H new ATOM 0 HG LEU A 34 -0.612 5.906 14.920 1.00 25.03 H new ATOM 0 HD11 LEU A 34 0.179 7.057 17.011 1.00 30.21 H new ATOM 0 HD12 LEU A 34 -1.584 6.815 17.020 1.00 30.21 H new ATOM 0 HD13 LEU A 34 -0.534 5.745 17.980 1.00 30.21 H new ATOM 0 HD21 LEU A 34 1.658 5.527 15.820 1.00 21.34 H new ATOM 0 HD22 LEU A 34 1.043 4.151 16.766 1.00 21.34 H new ATOM 0 HD23 LEU A 34 1.016 4.091 14.988 1.00 21.34 H new ATOM 511 N THR A 35 -2.161 1.194 15.459 1.00 62.00 N ATOM 512 CA THR A 35 -1.913 -0.209 15.758 1.00 74.12 C ATOM 513 C THR A 35 -1.852 -1.014 14.448 1.00 4.52 C ATOM 514 O THR A 35 -0.913 -1.780 14.238 1.00 41.43 O ATOM 515 CB THR A 35 -2.960 -0.675 16.798 1.00 31.25 C ATOM 516 OG1 THR A 35 -2.505 -1.766 17.565 1.00 10.41 O ATOM 517 CG2 THR A 35 -4.330 -1.040 16.228 1.00 44.40 C ATOM 0 H THR A 35 -3.098 1.504 15.717 1.00 62.00 H new ATOM 0 HA THR A 35 -0.941 -0.377 16.221 1.00 74.12 H new ATOM 0 HB THR A 35 -3.088 0.210 17.421 1.00 31.25 H new ATOM 0 HG1 THR A 35 -3.197 -2.025 18.209 1.00 10.41 H new ATOM 0 HG21 THR A 35 -4.989 -1.353 17.038 1.00 44.40 H new ATOM 0 HG22 THR A 35 -4.758 -0.172 15.726 1.00 44.40 H new ATOM 0 HG23 THR A 35 -4.221 -1.855 15.513 1.00 44.40 H new ATOM 525 N GLU A 36 -2.810 -0.814 13.534 1.00 14.53 N ATOM 526 CA GLU A 36 -2.919 -1.623 12.321 1.00 61.41 C ATOM 527 C GLU A 36 -1.719 -1.389 11.406 1.00 32.15 C ATOM 528 O GLU A 36 -1.194 -2.311 10.786 1.00 54.22 O ATOM 529 CB GLU A 36 -4.198 -1.323 11.547 1.00 63.41 C ATOM 530 CG GLU A 36 -5.450 -1.534 12.379 1.00 33.15 C ATOM 531 CD GLU A 36 -5.611 -2.890 13.056 1.00 22.33 C ATOM 532 OE1 GLU A 36 -5.223 -3.928 12.480 1.00 25.42 O ATOM 533 OE2 GLU A 36 -6.157 -2.896 14.184 1.00 52.33 O ATOM 0 H GLU A 36 -3.525 -0.091 13.616 1.00 14.53 H new ATOM 0 HA GLU A 36 -2.944 -2.665 12.641 1.00 61.41 H new ATOM 0 HB2 GLU A 36 -4.171 -0.292 11.194 1.00 63.41 H new ATOM 0 HB3 GLU A 36 -4.242 -1.961 10.664 1.00 63.41 H new ATOM 0 HG2 GLU A 36 -5.477 -0.765 13.151 1.00 33.15 H new ATOM 0 HG3 GLU A 36 -6.315 -1.372 11.736 1.00 33.15 H new ATOM 538 N ARG A 37 -1.272 -0.131 11.318 1.00 3.23 N ATOM 539 CA ARG A 37 -0.198 0.248 10.416 1.00 52.12 C ATOM 540 C ARG A 37 1.083 -0.485 10.804 1.00 4.12 C ATOM 541 O ARG A 37 1.840 -0.876 9.914 1.00 64.34 O ATOM 542 CB ARG A 37 -0.038 1.779 10.404 1.00 71.11 C ATOM 543 CG ARG A 37 1.072 2.268 9.454 1.00 61.10 C ATOM 544 CD ARG A 37 1.331 3.773 9.513 1.00 10.13 C ATOM 545 NE ARG A 37 1.634 4.229 10.885 1.00 63.20 N ATOM 546 CZ ARG A 37 1.393 5.419 11.444 1.00 41.33 C ATOM 547 NH1 ARG A 37 0.654 6.357 10.858 1.00 54.42 N ATOM 548 NH2 ARG A 37 1.909 5.690 12.628 1.00 72.01 N ATOM 0 H ARG A 37 -1.646 0.642 11.869 1.00 3.23 H new ATOM 0 HA ARG A 37 -0.438 -0.050 9.395 1.00 52.12 H new ATOM 0 HB2 ARG A 37 -0.984 2.234 10.111 1.00 71.11 H new ATOM 0 HB3 ARG A 37 0.181 2.122 11.415 1.00 71.11 H new ATOM 0 HG2 ARG A 37 1.996 1.742 9.693 1.00 61.10 H new ATOM 0 HG3 ARG A 37 0.806 1.997 8.432 1.00 61.10 H new ATOM 0 HD2 ARG A 37 2.163 4.024 8.856 1.00 10.13 H new ATOM 0 HD3 ARG A 37 0.457 4.306 9.138 1.00 10.13 H new ATOM 0 HE ARG A 37 2.089 3.543 11.487 1.00 63.20 H new ATOM 0 HH11 ARG A 37 0.242 6.183 9.941 1.00 54.42 H new ATOM 0 HH12 ARG A 37 0.499 7.250 11.326 1.00 54.42 H new ATOM 0 HH21 ARG A 37 2.484 4.995 13.105 1.00 72.01 H new ATOM 0 HH22 ARG A 37 1.733 6.594 13.066 1.00 72.01 H new ATOM 559 N SER A 38 1.280 -0.695 12.106 1.00 31.24 N ATOM 560 CA SER A 38 2.367 -1.456 12.684 1.00 33.05 C ATOM 561 C SER A 38 2.350 -2.886 12.138 1.00 14.31 C ATOM 562 O SER A 38 3.402 -3.381 11.744 1.00 12.12 O ATOM 563 CB SER A 38 2.178 -1.446 14.213 1.00 71.43 C ATOM 564 OG SER A 38 3.407 -1.482 14.898 1.00 33.43 O ATOM 0 H SER A 38 0.650 -0.317 12.813 1.00 31.24 H new ATOM 0 HA SER A 38 3.331 -1.018 12.426 1.00 33.05 H new ATOM 0 HB2 SER A 38 1.627 -0.552 14.504 1.00 71.43 H new ATOM 0 HB3 SER A 38 1.573 -2.303 14.509 1.00 71.43 H new ATOM 0 HG SER A 38 3.243 -1.473 15.864 1.00 33.43 H new ATOM 569 N GLN A 39 1.173 -3.531 12.080 1.00 22.41 N ATOM 570 CA GLN A 39 1.040 -4.923 11.653 1.00 11.54 C ATOM 571 C GLN A 39 1.628 -5.067 10.252 1.00 63.42 C ATOM 572 O GLN A 39 2.576 -5.824 10.060 1.00 21.45 O ATOM 573 CB GLN A 39 -0.424 -5.426 11.713 1.00 43.32 C ATOM 574 CG GLN A 39 -1.109 -5.194 13.073 1.00 31.21 C ATOM 575 CD GLN A 39 -2.210 -6.219 13.367 1.00 32.25 C ATOM 576 OE1 GLN A 39 -1.938 -7.282 13.925 1.00 61.24 O ATOM 577 NE2 GLN A 39 -3.477 -5.956 13.084 1.00 25.33 N ATOM 0 H GLN A 39 0.286 -3.094 12.330 1.00 22.41 H new ATOM 0 HA GLN A 39 1.595 -5.554 12.348 1.00 11.54 H new ATOM 0 HB2 GLN A 39 -1.002 -4.925 10.936 1.00 43.32 H new ATOM 0 HB3 GLN A 39 -0.441 -6.492 11.486 1.00 43.32 H new ATOM 0 HG2 GLN A 39 -0.360 -5.236 13.864 1.00 31.21 H new ATOM 0 HG3 GLN A 39 -1.537 -4.192 13.092 1.00 31.21 H new ATOM 0 HE21 GLN A 39 -3.725 -5.081 12.622 1.00 25.33 H new ATOM 0 HE22 GLN A 39 -4.204 -6.628 13.328 1.00 25.33 H new ATOM 584 N ILE A 40 1.115 -4.289 9.295 1.00 63.40 N ATOM 585 CA ILE A 40 1.577 -4.316 7.912 1.00 65.34 C ATOM 586 C ILE A 40 3.074 -3.987 7.849 1.00 5.35 C ATOM 587 O ILE A 40 3.810 -4.657 7.127 1.00 25.42 O ATOM 588 CB ILE A 40 0.734 -3.352 7.043 1.00 30.45 C ATOM 589 CG1 ILE A 40 -0.762 -3.734 7.101 1.00 10.34 C ATOM 590 CG2 ILE A 40 1.225 -3.340 5.579 1.00 14.52 C ATOM 591 CD1 ILE A 40 -1.657 -2.884 6.194 1.00 64.23 C ATOM 0 H ILE A 40 0.363 -3.620 9.463 1.00 63.40 H new ATOM 0 HA ILE A 40 1.443 -5.319 7.507 1.00 65.34 H new ATOM 0 HB ILE A 40 0.857 -2.348 7.449 1.00 30.45 H new ATOM 0 HG12 ILE A 40 -0.870 -4.782 6.822 1.00 10.34 H new ATOM 0 HG13 ILE A 40 -1.111 -3.640 8.129 1.00 10.34 H new ATOM 0 HG21 ILE A 40 0.612 -2.653 4.995 1.00 14.52 H new ATOM 0 HG22 ILE A 40 2.265 -3.015 5.547 1.00 14.52 H new ATOM 0 HG23 ILE A 40 1.145 -4.343 5.160 1.00 14.52 H new ATOM 0 HD11 ILE A 40 -2.691 -3.214 6.291 1.00 64.23 H new ATOM 0 HD12 ILE A 40 -1.581 -1.837 6.486 1.00 64.23 H new ATOM 0 HD13 ILE A 40 -1.336 -2.996 5.158 1.00 64.23 H new ATOM 602 N ALA A 41 3.531 -2.939 8.548 1.00 21.24 N ATOM 603 CA ALA A 41 4.917 -2.506 8.444 1.00 74.30 C ATOM 604 C ALA A 41 5.868 -3.615 8.895 1.00 54.31 C ATOM 605 O ALA A 41 6.850 -3.883 8.203 1.00 14.25 O ATOM 606 CB ALA A 41 5.146 -1.211 9.229 1.00 21.42 C ATOM 0 H ALA A 41 2.960 -2.384 9.185 1.00 21.24 H new ATOM 0 HA ALA A 41 5.132 -2.295 7.397 1.00 74.30 H new ATOM 0 HB1 ALA A 41 6.189 -0.908 9.136 1.00 21.42 H new ATOM 0 HB2 ALA A 41 4.503 -0.426 8.831 1.00 21.42 H new ATOM 0 HB3 ALA A 41 4.909 -1.376 10.280 1.00 21.42 H new ATOM 612 N HIS A 42 5.579 -4.260 10.027 1.00 61.03 N ATOM 613 CA HIS A 42 6.410 -5.323 10.570 1.00 43.23 C ATOM 614 C HIS A 42 6.318 -6.578 9.702 1.00 45.10 C ATOM 615 O HIS A 42 7.356 -7.102 9.280 1.00 13.24 O ATOM 616 CB HIS A 42 6.001 -5.610 12.020 1.00 5.24 C ATOM 617 CG HIS A 42 6.187 -4.455 12.979 1.00 42.21 C ATOM 618 ND1 HIS A 42 5.651 -4.347 14.243 1.00 32.04 N ATOM 619 CD2 HIS A 42 6.904 -3.313 12.749 1.00 64.00 C ATOM 620 CE1 HIS A 42 6.050 -3.170 14.756 1.00 10.22 C ATOM 621 NE2 HIS A 42 6.828 -2.508 13.887 1.00 54.30 N ATOM 0 H HIS A 42 4.755 -4.054 10.592 1.00 61.03 H new ATOM 0 HA HIS A 42 7.452 -5.002 10.565 1.00 43.23 H new ATOM 0 HB2 HIS A 42 4.953 -5.908 12.033 1.00 5.24 H new ATOM 0 HB3 HIS A 42 6.579 -6.460 12.383 1.00 5.24 H new ATOM 0 HD2 HIS A 42 7.438 -3.075 11.841 1.00 64.00 H new ATOM 0 HE1 HIS A 42 5.780 -2.806 15.736 1.00 10.22 H new ATOM 0 HE2 HIS A 42 7.273 -1.601 14.029 1.00 54.30 H new ATOM 628 N ALA A 43 5.099 -7.040 9.399 1.00 71.41 N ATOM 629 CA ALA A 43 4.864 -8.242 8.608 1.00 31.25 C ATOM 630 C ALA A 43 5.552 -8.156 7.246 1.00 24.14 C ATOM 631 O ALA A 43 6.006 -9.178 6.728 1.00 42.42 O ATOM 632 CB ALA A 43 3.357 -8.465 8.425 1.00 50.11 C ATOM 0 H ALA A 43 4.241 -6.580 9.703 1.00 71.41 H new ATOM 0 HA ALA A 43 5.291 -9.088 9.146 1.00 31.25 H new ATOM 0 HB1 ALA A 43 3.192 -9.365 7.833 1.00 50.11 H new ATOM 0 HB2 ALA A 43 2.885 -8.581 9.401 1.00 50.11 H new ATOM 0 HB3 ALA A 43 2.922 -7.608 7.911 1.00 50.11 H new ATOM 638 N LEU A 44 5.662 -6.951 6.678 1.00 43.12 N ATOM 639 CA LEU A 44 6.232 -6.723 5.357 1.00 21.25 C ATOM 640 C LEU A 44 7.624 -6.100 5.399 1.00 74.01 C ATOM 641 O LEU A 44 8.076 -5.635 4.358 1.00 43.52 O ATOM 642 CB LEU A 44 5.279 -5.885 4.486 1.00 2.45 C ATOM 643 CG LEU A 44 3.893 -6.515 4.271 1.00 22.21 C ATOM 644 CD1 LEU A 44 3.093 -5.624 3.318 1.00 45.23 C ATOM 645 CD2 LEU A 44 4.005 -7.931 3.692 1.00 3.43 C ATOM 0 H LEU A 44 5.350 -6.095 7.136 1.00 43.12 H new ATOM 0 HA LEU A 44 6.353 -7.706 4.902 1.00 21.25 H new ATOM 0 HB2 LEU A 44 5.152 -4.906 4.948 1.00 2.45 H new ATOM 0 HB3 LEU A 44 5.745 -5.721 3.514 1.00 2.45 H new ATOM 0 HG LEU A 44 3.388 -6.592 5.234 1.00 22.21 H new ATOM 0 HD11 LEU A 44 2.107 -6.058 3.156 1.00 45.23 H new ATOM 0 HD12 LEU A 44 2.985 -4.631 3.753 1.00 45.23 H new ATOM 0 HD13 LEU A 44 3.617 -5.548 2.365 1.00 45.23 H new ATOM 0 HD21 LEU A 44 3.007 -8.347 3.553 1.00 3.43 H new ATOM 0 HD22 LEU A 44 4.519 -7.892 2.732 1.00 3.43 H new ATOM 0 HD23 LEU A 44 4.568 -8.562 4.380 1.00 3.43 H new ATOM 656 N LYS A 45 8.311 -6.050 6.548 1.00 5.45 N ATOM 657 CA LYS A 45 9.627 -5.404 6.725 1.00 33.35 C ATOM 658 C LYS A 45 9.733 -4.021 6.069 1.00 30.25 C ATOM 659 O LYS A 45 10.788 -3.632 5.562 1.00 42.10 O ATOM 660 CB LYS A 45 10.778 -6.369 6.380 1.00 21.21 C ATOM 661 CG LYS A 45 11.025 -6.723 4.906 1.00 44.24 C ATOM 662 CD LYS A 45 12.007 -7.890 4.742 1.00 1.41 C ATOM 663 CE LYS A 45 11.314 -9.204 5.133 1.00 31.42 C ATOM 664 NZ LYS A 45 12.113 -10.397 4.798 1.00 41.20 N ATOM 0 H LYS A 45 7.959 -6.469 7.409 1.00 5.45 H new ATOM 0 HA LYS A 45 9.731 -5.181 7.787 1.00 33.35 H new ATOM 0 HB2 LYS A 45 11.699 -5.941 6.776 1.00 21.21 H new ATOM 0 HB3 LYS A 45 10.602 -7.300 6.919 1.00 21.21 H new ATOM 0 HG2 LYS A 45 10.077 -6.980 4.433 1.00 44.24 H new ATOM 0 HG3 LYS A 45 11.414 -5.848 4.385 1.00 44.24 H new ATOM 0 HD2 LYS A 45 12.355 -7.943 3.711 1.00 1.41 H new ATOM 0 HD3 LYS A 45 12.885 -7.730 5.367 1.00 1.41 H new ATOM 0 HE2 LYS A 45 11.112 -9.197 6.204 1.00 31.42 H new ATOM 0 HE3 LYS A 45 10.350 -9.265 4.627 1.00 31.42 H new ATOM 0 HZ1 LYS A 45 11.596 -11.253 5.084 1.00 41.20 H new ATOM 0 HZ2 LYS A 45 12.285 -10.423 3.773 1.00 41.20 H new ATOM 0 HZ3 LYS A 45 13.023 -10.358 5.300 1.00 41.20 H new ATOM 674 N LEU A 46 8.638 -3.268 6.071 1.00 41.52 N ATOM 675 CA LEU A 46 8.575 -1.877 5.672 1.00 21.35 C ATOM 676 C LEU A 46 8.746 -1.020 6.915 1.00 54.51 C ATOM 677 O LEU A 46 9.074 -1.499 8.002 1.00 62.32 O ATOM 678 CB LEU A 46 7.238 -1.614 4.947 1.00 12.34 C ATOM 679 CG LEU A 46 7.177 -2.261 3.555 1.00 50.50 C ATOM 680 CD1 LEU A 46 5.797 -2.060 2.922 1.00 23.05 C ATOM 681 CD2 LEU A 46 8.259 -1.740 2.599 1.00 74.44 C ATOM 0 H LEU A 46 7.732 -3.633 6.365 1.00 41.52 H new ATOM 0 HA LEU A 46 9.372 -1.624 4.972 1.00 21.35 H new ATOM 0 HB2 LEU A 46 6.419 -1.996 5.556 1.00 12.34 H new ATOM 0 HB3 LEU A 46 7.088 -0.539 4.849 1.00 12.34 H new ATOM 0 HG LEU A 46 7.363 -3.324 3.710 1.00 50.50 H new ATOM 0 HD11 LEU A 46 5.777 -2.526 1.937 1.00 23.05 H new ATOM 0 HD12 LEU A 46 5.036 -2.517 3.555 1.00 23.05 H new ATOM 0 HD13 LEU A 46 5.594 -0.994 2.823 1.00 23.05 H new ATOM 0 HD21 LEU A 46 8.161 -2.236 1.634 1.00 74.44 H new ATOM 0 HD22 LEU A 46 8.141 -0.664 2.468 1.00 74.44 H new ATOM 0 HD23 LEU A 46 9.244 -1.949 3.016 1.00 74.44 H new ATOM 692 N SER A 47 8.512 0.269 6.746 1.00 34.33 N ATOM 693 CA SER A 47 8.474 1.249 7.815 1.00 54.20 C ATOM 694 C SER A 47 7.165 2.014 7.715 1.00 63.04 C ATOM 695 O SER A 47 6.597 2.123 6.628 1.00 2.55 O ATOM 696 CB SER A 47 9.685 2.178 7.721 1.00 41.42 C ATOM 697 OG SER A 47 10.881 1.444 7.848 1.00 70.41 O ATOM 0 H SER A 47 8.337 0.676 5.827 1.00 34.33 H new ATOM 0 HA SER A 47 8.523 0.759 8.787 1.00 54.20 H new ATOM 0 HB2 SER A 47 9.674 2.704 6.766 1.00 41.42 H new ATOM 0 HB3 SER A 47 9.631 2.935 8.503 1.00 41.42 H new ATOM 0 HG SER A 47 11.647 2.052 7.784 1.00 70.41 H new ATOM 702 N GLU A 48 6.704 2.579 8.827 1.00 53.22 N ATOM 703 CA GLU A 48 5.405 3.245 8.924 1.00 12.15 C ATOM 704 C GLU A 48 5.212 4.299 7.820 1.00 11.13 C ATOM 705 O GLU A 48 4.125 4.401 7.258 1.00 50.53 O ATOM 706 CB GLU A 48 5.292 3.917 10.294 1.00 70.12 C ATOM 707 CG GLU A 48 5.073 2.929 11.442 1.00 4.45 C ATOM 708 CD GLU A 48 5.171 3.671 12.776 1.00 62.00 C ATOM 709 OE1 GLU A 48 4.336 4.560 13.040 1.00 65.40 O ATOM 710 OE2 GLU A 48 6.134 3.428 13.538 1.00 64.22 O ATOM 0 H GLU A 48 7.229 2.588 9.701 1.00 53.22 H new ATOM 0 HA GLU A 48 4.628 2.491 8.798 1.00 12.15 H new ATOM 0 HB2 GLU A 48 6.200 4.489 10.485 1.00 70.12 H new ATOM 0 HB3 GLU A 48 4.466 4.628 10.274 1.00 70.12 H new ATOM 0 HG2 GLU A 48 4.096 2.455 11.348 1.00 4.45 H new ATOM 0 HG3 GLU A 48 5.818 2.134 11.400 1.00 4.45 H new ATOM 715 N VAL A 49 6.272 5.034 7.471 1.00 41.34 N ATOM 716 CA VAL A 49 6.315 6.043 6.414 1.00 31.41 C ATOM 717 C VAL A 49 6.059 5.384 5.071 1.00 21.42 C ATOM 718 O VAL A 49 5.152 5.791 4.349 1.00 42.21 O ATOM 719 CB VAL A 49 7.674 6.781 6.435 1.00 33.41 C ATOM 720 CG1 VAL A 49 7.948 7.574 5.145 1.00 22.15 C ATOM 721 CG2 VAL A 49 7.673 7.772 7.601 1.00 41.20 C ATOM 0 H VAL A 49 7.170 4.934 7.945 1.00 41.34 H new ATOM 0 HA VAL A 49 5.535 6.785 6.584 1.00 31.41 H new ATOM 0 HB VAL A 49 8.450 6.022 6.534 1.00 33.41 H new ATOM 0 HG11 VAL A 49 8.916 8.069 5.221 1.00 22.15 H new ATOM 0 HG12 VAL A 49 7.955 6.893 4.294 1.00 22.15 H new ATOM 0 HG13 VAL A 49 7.168 8.322 5.005 1.00 22.15 H new ATOM 0 HG21 VAL A 49 8.626 8.301 7.630 1.00 41.20 H new ATOM 0 HG22 VAL A 49 6.863 8.489 7.468 1.00 41.20 H new ATOM 0 HG23 VAL A 49 7.529 7.232 8.537 1.00 41.20 H new ATOM 731 N GLN A 50 6.858 4.372 4.740 1.00 45.02 N ATOM 732 CA GLN A 50 6.793 3.690 3.465 1.00 25.11 C ATOM 733 C GLN A 50 5.369 3.184 3.247 1.00 43.13 C ATOM 734 O GLN A 50 4.810 3.331 2.159 1.00 5.13 O ATOM 735 CB GLN A 50 7.770 2.492 3.487 1.00 21.15 C ATOM 736 CG GLN A 50 9.239 2.810 3.800 1.00 13.33 C ATOM 737 CD GLN A 50 9.964 3.328 2.569 1.00 24.43 C ATOM 738 OE1 GLN A 50 9.725 4.440 2.111 1.00 73.54 O ATOM 739 NE2 GLN A 50 10.823 2.524 1.970 1.00 53.43 N ATOM 0 H GLN A 50 7.576 4.003 5.364 1.00 45.02 H new ATOM 0 HA GLN A 50 7.067 4.371 2.659 1.00 25.11 H new ATOM 0 HB2 GLN A 50 7.412 1.774 4.225 1.00 21.15 H new ATOM 0 HB3 GLN A 50 7.727 1.999 2.516 1.00 21.15 H new ATOM 0 HG2 GLN A 50 9.291 3.553 4.596 1.00 13.33 H new ATOM 0 HG3 GLN A 50 9.737 1.913 4.168 1.00 13.33 H new ATOM 0 HE21 GLN A 50 11.015 1.601 2.360 1.00 53.43 H new ATOM 0 HE22 GLN A 50 11.295 2.826 1.118 1.00 53.43 H new ATOM 746 N VAL A 51 4.765 2.621 4.298 1.00 30.33 N ATOM 747 CA VAL A 51 3.418 2.084 4.176 1.00 50.43 C ATOM 748 C VAL A 51 2.425 3.242 4.034 1.00 33.33 C ATOM 749 O VAL A 51 1.576 3.228 3.142 1.00 65.11 O ATOM 750 CB VAL A 51 3.079 1.151 5.351 1.00 24.32 C ATOM 751 CG1 VAL A 51 1.742 0.482 5.040 1.00 42.14 C ATOM 752 CG2 VAL A 51 4.098 0.019 5.545 1.00 54.13 C ATOM 0 H VAL A 51 5.183 2.529 5.224 1.00 30.33 H new ATOM 0 HA VAL A 51 3.350 1.468 3.279 1.00 50.43 H new ATOM 0 HB VAL A 51 3.070 1.762 6.254 1.00 24.32 H new ATOM 0 HG11 VAL A 51 1.472 -0.188 5.856 1.00 42.14 H new ATOM 0 HG12 VAL A 51 0.971 1.244 4.926 1.00 42.14 H new ATOM 0 HG13 VAL A 51 1.827 -0.088 4.115 1.00 42.14 H new ATOM 0 HG21 VAL A 51 3.797 -0.600 6.390 1.00 54.13 H new ATOM 0 HG22 VAL A 51 4.139 -0.592 4.643 1.00 54.13 H new ATOM 0 HG23 VAL A 51 5.082 0.445 5.739 1.00 54.13 H new ATOM 762 N LYS A 52 2.524 4.260 4.894 1.00 2.22 N ATOM 763 CA LYS A 52 1.691 5.455 4.873 1.00 12.13 C ATOM 764 C LYS A 52 1.656 6.051 3.471 1.00 25.25 C ATOM 765 O LYS A 52 0.563 6.183 2.935 1.00 43.23 O ATOM 766 CB LYS A 52 2.192 6.416 5.964 1.00 65.41 C ATOM 767 CG LYS A 52 1.638 7.847 5.927 1.00 65.34 C ATOM 768 CD LYS A 52 2.094 8.588 7.195 1.00 41.12 C ATOM 769 CE LYS A 52 2.147 10.101 6.968 1.00 14.03 C ATOM 770 NZ LYS A 52 2.537 10.809 8.207 1.00 13.44 N ATOM 0 H LYS A 52 3.211 4.270 5.648 1.00 2.22 H new ATOM 0 HA LYS A 52 0.652 5.222 5.106 1.00 12.13 H new ATOM 0 HB2 LYS A 52 1.953 5.983 6.935 1.00 65.41 H new ATOM 0 HB3 LYS A 52 3.279 6.470 5.898 1.00 65.41 H new ATOM 0 HG2 LYS A 52 1.994 8.367 5.038 1.00 65.34 H new ATOM 0 HG3 LYS A 52 0.550 7.829 5.871 1.00 65.34 H new ATOM 0 HD2 LYS A 52 1.411 8.365 8.014 1.00 41.12 H new ATOM 0 HD3 LYS A 52 3.079 8.229 7.494 1.00 41.12 H new ATOM 0 HE2 LYS A 52 2.859 10.329 6.175 1.00 14.03 H new ATOM 0 HE3 LYS A 52 1.173 10.457 6.633 1.00 14.03 H new ATOM 0 HZ1 LYS A 52 2.566 11.833 8.027 1.00 13.44 H new ATOM 0 HZ2 LYS A 52 1.843 10.608 8.955 1.00 13.44 H new ATOM 0 HZ3 LYS A 52 3.477 10.484 8.511 1.00 13.44 H new ATOM 780 N ILE A 53 2.791 6.396 2.865 1.00 4.22 N ATOM 781 CA ILE A 53 2.860 7.074 1.568 1.00 21.21 C ATOM 782 C ILE A 53 2.206 6.220 0.468 1.00 35.34 C ATOM 783 O ILE A 53 1.529 6.768 -0.407 1.00 11.25 O ATOM 784 CB ILE A 53 4.345 7.391 1.243 1.00 2.11 C ATOM 785 CG1 ILE A 53 4.904 8.375 2.297 1.00 32.25 C ATOM 786 CG2 ILE A 53 4.502 7.985 -0.175 1.00 20.35 C ATOM 787 CD1 ILE A 53 6.356 8.798 2.087 1.00 10.33 C ATOM 0 H ILE A 53 3.709 6.209 3.269 1.00 4.22 H new ATOM 0 HA ILE A 53 2.303 8.010 1.613 1.00 21.21 H new ATOM 0 HB ILE A 53 4.908 6.458 1.274 1.00 2.11 H new ATOM 0 HG12 ILE A 53 4.280 9.268 2.304 1.00 32.25 H new ATOM 0 HG13 ILE A 53 4.815 7.916 3.282 1.00 32.25 H new ATOM 0 HG21 ILE A 53 5.554 8.194 -0.367 1.00 20.35 H new ATOM 0 HG22 ILE A 53 4.134 7.271 -0.911 1.00 20.35 H new ATOM 0 HG23 ILE A 53 3.929 8.909 -0.248 1.00 20.35 H new ATOM 0 HD11 ILE A 53 6.652 9.487 2.878 1.00 10.33 H new ATOM 0 HD12 ILE A 53 6.999 7.918 2.113 1.00 10.33 H new ATOM 0 HD13 ILE A 53 6.455 9.291 1.120 1.00 10.33 H new ATOM 798 N TRP A 54 2.369 4.894 0.479 1.00 32.12 N ATOM 799 CA TRP A 54 1.715 4.070 -0.534 1.00 73.01 C ATOM 800 C TRP A 54 0.193 4.053 -0.333 1.00 0.31 C ATOM 801 O TRP A 54 -0.558 4.295 -1.281 1.00 31.03 O ATOM 802 CB TRP A 54 2.301 2.663 -0.557 1.00 44.20 C ATOM 803 CG TRP A 54 1.795 1.833 -1.694 1.00 23.22 C ATOM 804 CD1 TRP A 54 2.290 1.796 -2.951 1.00 22.15 C ATOM 805 CD2 TRP A 54 0.617 0.982 -1.717 1.00 60.23 C ATOM 806 NE1 TRP A 54 1.630 0.826 -3.676 1.00 21.42 N ATOM 807 CE2 TRP A 54 0.543 0.338 -2.985 1.00 73.31 C ATOM 808 CE3 TRP A 54 -0.402 0.708 -0.791 1.00 40.31 C ATOM 809 CZ2 TRP A 54 -0.490 -0.549 -3.310 1.00 2.35 C ATOM 810 CZ3 TRP A 54 -1.466 -0.143 -1.115 1.00 15.42 C ATOM 811 CH2 TRP A 54 -1.519 -0.759 -2.376 1.00 34.33 C ATOM 0 H TRP A 54 2.932 4.382 1.158 1.00 32.12 H new ATOM 0 HA TRP A 54 1.907 4.516 -1.510 1.00 73.01 H new ATOM 0 HB2 TRP A 54 3.387 2.730 -0.619 1.00 44.20 H new ATOM 0 HB3 TRP A 54 2.066 2.163 0.382 1.00 44.20 H new ATOM 0 HD1 TRP A 54 3.080 2.428 -3.329 1.00 22.15 H new ATOM 0 HE1 TRP A 54 1.911 0.511 -4.604 1.00 21.42 H new ATOM 0 HE3 TRP A 54 -0.365 1.161 0.188 1.00 40.31 H new ATOM 0 HZ2 TRP A 54 -0.496 -1.062 -4.260 1.00 2.35 H new ATOM 0 HZ3 TRP A 54 -2.248 -0.326 -0.393 1.00 15.42 H new ATOM 0 HH2 TRP A 54 -2.353 -1.396 -2.629 1.00 34.33 H new ATOM 821 N PHE A 55 -0.282 3.808 0.896 1.00 64.14 N ATOM 822 CA PHE A 55 -1.719 3.804 1.187 1.00 23.31 C ATOM 823 C PHE A 55 -2.326 5.189 0.959 1.00 54.51 C ATOM 824 O PHE A 55 -3.481 5.278 0.558 1.00 42.43 O ATOM 825 CB PHE A 55 -1.993 3.314 2.620 1.00 51.13 C ATOM 826 CG PHE A 55 -2.125 1.806 2.727 1.00 4.12 C ATOM 827 CD1 PHE A 55 -0.981 0.988 2.741 1.00 44.12 C ATOM 828 CD2 PHE A 55 -3.403 1.211 2.755 1.00 43.51 C ATOM 829 CE1 PHE A 55 -1.107 -0.410 2.750 1.00 33.01 C ATOM 830 CE2 PHE A 55 -3.528 -0.190 2.765 1.00 31.14 C ATOM 831 CZ PHE A 55 -2.380 -0.997 2.744 1.00 2.22 C ATOM 0 H PHE A 55 0.309 3.610 1.703 1.00 64.14 H new ATOM 0 HA PHE A 55 -2.197 3.108 0.498 1.00 23.31 H new ATOM 0 HB2 PHE A 55 -1.185 3.647 3.271 1.00 51.13 H new ATOM 0 HB3 PHE A 55 -2.909 3.778 2.986 1.00 51.13 H new ATOM 0 HD1 PHE A 55 0.001 1.438 2.745 1.00 44.12 H new ATOM 0 HD2 PHE A 55 -4.287 1.832 2.769 1.00 43.51 H new ATOM 0 HE1 PHE A 55 -0.225 -1.032 2.762 1.00 33.01 H new ATOM 0 HE2 PHE A 55 -4.507 -0.645 2.789 1.00 31.14 H new ATOM 0 HZ PHE A 55 -2.477 -2.072 2.723 1.00 2.22 H new ATOM 840 N GLN A 56 -1.569 6.268 1.165 1.00 70.23 N ATOM 841 CA GLN A 56 -1.939 7.631 0.815 1.00 53.42 C ATOM 842 C GLN A 56 -2.200 7.728 -0.686 1.00 73.40 C ATOM 843 O GLN A 56 -3.227 8.257 -1.095 1.00 32.45 O ATOM 844 CB GLN A 56 -0.802 8.583 1.219 1.00 74.42 C ATOM 845 CG GLN A 56 -0.677 8.827 2.728 1.00 43.34 C ATOM 846 CD GLN A 56 -1.212 10.188 3.102 1.00 63.42 C ATOM 847 OE1 GLN A 56 -2.302 10.288 3.658 1.00 4.12 O ATOM 848 NE2 GLN A 56 -0.447 11.228 2.815 1.00 32.54 N ATOM 0 H GLN A 56 -0.647 6.209 1.597 1.00 70.23 H new ATOM 0 HA GLN A 56 -2.849 7.912 1.345 1.00 53.42 H new ATOM 0 HB2 GLN A 56 0.141 8.178 0.851 1.00 74.42 H new ATOM 0 HB3 GLN A 56 -0.954 9.541 0.721 1.00 74.42 H new ATOM 0 HG2 GLN A 56 -1.223 8.056 3.271 1.00 43.34 H new ATOM 0 HG3 GLN A 56 0.368 8.748 3.027 1.00 43.34 H new ATOM 0 HE21 GLN A 56 0.451 11.088 2.352 1.00 32.54 H new ATOM 0 HE22 GLN A 56 -0.755 12.170 3.057 1.00 32.54 H new ATOM 855 N ASN A 57 -1.307 7.176 -1.509 1.00 55.41 N ATOM 856 CA ASN A 57 -1.406 7.237 -2.961 1.00 73.13 C ATOM 857 C ASN A 57 -2.658 6.506 -3.428 1.00 11.21 C ATOM 858 O ASN A 57 -3.499 7.051 -4.143 1.00 60.44 O ATOM 859 CB ASN A 57 -0.146 6.628 -3.603 1.00 62.34 C ATOM 860 CG ASN A 57 0.738 7.716 -4.174 1.00 33.45 C ATOM 861 OD1 ASN A 57 0.272 8.480 -5.009 1.00 54.21 O ATOM 862 ND2 ASN A 57 1.977 7.827 -3.722 1.00 1.01 N ATOM 0 H ASN A 57 -0.486 6.669 -1.178 1.00 55.41 H new ATOM 0 HA ASN A 57 -1.479 8.279 -3.271 1.00 73.13 H new ATOM 0 HB2 ASN A 57 0.407 6.055 -2.859 1.00 62.34 H new ATOM 0 HB3 ASN A 57 -0.433 5.933 -4.392 1.00 62.34 H new ATOM 0 HD21 ASN A 57 2.582 8.571 -4.070 1.00 1.01 H new ATOM 0 HD22 ASN A 57 2.327 7.169 -3.025 1.00 1.01 H new ATOM 868 N ARG A 58 -2.799 5.259 -2.987 1.00 61.20 N ATOM 869 CA ARG A 58 -3.958 4.427 -3.279 1.00 20.31 C ATOM 870 C ARG A 58 -5.247 5.075 -2.765 1.00 44.10 C ATOM 871 O ARG A 58 -6.260 5.041 -3.471 1.00 20.44 O ATOM 872 CB ARG A 58 -3.671 3.028 -2.707 1.00 0.43 C ATOM 873 CG ARG A 58 -2.846 2.180 -3.697 1.00 41.24 C ATOM 874 CD ARG A 58 -3.634 1.122 -4.496 1.00 21.45 C ATOM 875 NE ARG A 58 -2.752 0.384 -5.428 1.00 75.01 N ATOM 876 CZ ARG A 58 -2.933 -0.854 -5.926 1.00 40.44 C ATOM 877 NH1 ARG A 58 -4.065 -1.539 -5.784 1.00 21.13 N ATOM 878 NH2 ARG A 58 -1.944 -1.457 -6.573 1.00 35.23 N ATOM 0 H ARG A 58 -2.100 4.793 -2.408 1.00 61.20 H new ATOM 0 HA ARG A 58 -4.124 4.327 -4.352 1.00 20.31 H new ATOM 0 HB2 ARG A 58 -3.130 3.121 -1.765 1.00 0.43 H new ATOM 0 HB3 ARG A 58 -4.611 2.522 -2.486 1.00 0.43 H new ATOM 0 HG2 ARG A 58 -2.359 2.852 -4.403 1.00 41.24 H new ATOM 0 HG3 ARG A 58 -2.056 1.674 -3.142 1.00 41.24 H new ATOM 0 HD2 ARG A 58 -4.107 0.421 -3.808 1.00 21.45 H new ATOM 0 HD3 ARG A 58 -4.433 1.607 -5.056 1.00 21.45 H new ATOM 0 HE ARG A 58 -1.907 0.871 -5.728 1.00 75.01 H new ATOM 0 HH11 ARG A 58 -4.849 -1.129 -5.277 1.00 21.13 H new ATOM 0 HH12 ARG A 58 -4.148 -2.474 -6.182 1.00 21.13 H new ATOM 0 HH21 ARG A 58 -1.049 -0.983 -6.692 1.00 35.23 H new ATOM 0 HH22 ARG A 58 -2.079 -2.395 -6.951 1.00 35.23 H new ATOM 889 N ARG A 59 -5.231 5.720 -1.591 1.00 74.20 N ATOM 890 CA ARG A 59 -6.364 6.514 -1.121 1.00 60.24 C ATOM 891 C ARG A 59 -6.656 7.671 -2.064 1.00 61.13 C ATOM 892 O ARG A 59 -7.823 7.837 -2.397 1.00 32.11 O ATOM 893 CB ARG A 59 -6.174 7.030 0.318 1.00 72.14 C ATOM 894 CG ARG A 59 -6.661 6.004 1.349 1.00 30.43 C ATOM 895 CD ARG A 59 -6.627 6.561 2.778 1.00 43.31 C ATOM 896 NE ARG A 59 -5.386 6.211 3.493 1.00 45.53 N ATOM 897 CZ ARG A 59 -4.440 7.055 3.931 1.00 65.00 C ATOM 898 NH1 ARG A 59 -4.437 8.330 3.551 1.00 43.10 N ATOM 899 NH2 ARG A 59 -3.495 6.640 4.773 1.00 33.24 N ATOM 0 H ARG A 59 -4.439 5.704 -0.949 1.00 74.20 H new ATOM 0 HA ARG A 59 -7.223 5.843 -1.112 1.00 60.24 H new ATOM 0 HB2 ARG A 59 -5.121 7.250 0.491 1.00 72.14 H new ATOM 0 HB3 ARG A 59 -6.720 7.964 0.446 1.00 72.14 H new ATOM 0 HG2 ARG A 59 -7.678 5.699 1.103 1.00 30.43 H new ATOM 0 HG3 ARG A 59 -6.038 5.111 1.293 1.00 30.43 H new ATOM 0 HD2 ARG A 59 -6.729 7.646 2.744 1.00 43.31 H new ATOM 0 HD3 ARG A 59 -7.483 6.178 3.334 1.00 43.31 H new ATOM 0 HE ARG A 59 -5.230 5.219 3.674 1.00 45.53 H new ATOM 0 HH11 ARG A 59 -5.160 8.676 2.920 1.00 43.10 H new ATOM 0 HH12 ARG A 59 -3.712 8.962 3.891 1.00 43.10 H new ATOM 0 HH21 ARG A 59 -3.486 5.671 5.092 1.00 33.24 H new ATOM 0 HH22 ARG A 59 -2.781 7.291 5.099 1.00 33.24 H new ATOM 910 N ALA A 60 -5.669 8.456 -2.502 1.00 3.53 N ATOM 911 CA ALA A 60 -5.886 9.665 -3.293 1.00 64.11 C ATOM 912 C ALA A 60 -6.742 9.342 -4.515 1.00 73.00 C ATOM 913 O ALA A 60 -7.826 9.901 -4.679 1.00 54.14 O ATOM 914 CB ALA A 60 -4.548 10.295 -3.697 1.00 22.13 C ATOM 0 H ALA A 60 -4.685 8.266 -2.314 1.00 3.53 H new ATOM 0 HA ALA A 60 -6.421 10.395 -2.686 1.00 64.11 H new ATOM 0 HB1 ALA A 60 -4.732 11.194 -4.285 1.00 22.13 H new ATOM 0 HB2 ALA A 60 -3.984 10.556 -2.802 1.00 22.13 H new ATOM 0 HB3 ALA A 60 -3.975 9.583 -4.292 1.00 22.13 H new ATOM 920 N LYS A 61 -6.314 8.359 -5.313 1.00 71.44 N ATOM 921 CA LYS A 61 -7.086 7.907 -6.465 1.00 0.13 C ATOM 922 C LYS A 61 -8.478 7.432 -6.056 1.00 51.41 C ATOM 923 O LYS A 61 -9.451 7.723 -6.742 1.00 43.24 O ATOM 924 CB LYS A 61 -6.328 6.801 -7.205 1.00 13.52 C ATOM 925 CG LYS A 61 -7.014 6.486 -8.545 1.00 40.13 C ATOM 926 CD LYS A 61 -6.335 5.365 -9.332 1.00 44.54 C ATOM 927 CE LYS A 61 -6.895 3.983 -8.981 1.00 12.42 C ATOM 928 NZ LYS A 61 -6.451 2.962 -9.950 1.00 51.32 N ATOM 0 H LYS A 61 -5.433 7.862 -5.178 1.00 71.44 H new ATOM 0 HA LYS A 61 -7.218 8.754 -7.138 1.00 0.13 H new ATOM 0 HB2 LYS A 61 -5.298 7.112 -7.381 1.00 13.52 H new ATOM 0 HB3 LYS A 61 -6.289 5.903 -6.589 1.00 13.52 H new ATOM 0 HG2 LYS A 61 -8.051 6.209 -8.356 1.00 40.13 H new ATOM 0 HG3 LYS A 61 -7.031 7.389 -9.156 1.00 40.13 H new ATOM 0 HD2 LYS A 61 -6.463 5.545 -10.399 1.00 44.54 H new ATOM 0 HD3 LYS A 61 -5.264 5.382 -9.132 1.00 44.54 H new ATOM 0 HE2 LYS A 61 -6.572 3.701 -7.979 1.00 12.42 H new ATOM 0 HE3 LYS A 61 -7.984 4.023 -8.965 1.00 12.42 H new ATOM 0 HZ1 LYS A 61 -6.846 2.037 -9.686 1.00 51.32 H new ATOM 0 HZ2 LYS A 61 -6.781 3.220 -10.902 1.00 51.32 H new ATOM 0 HZ3 LYS A 61 -5.412 2.908 -9.946 1.00 51.32 H new ATOM 938 N TRP A 62 -8.616 6.702 -4.950 1.00 53.52 N ATOM 939 CA TRP A 62 -9.931 6.269 -4.494 1.00 43.34 C ATOM 940 C TRP A 62 -10.825 7.474 -4.166 1.00 44.40 C ATOM 941 O TRP A 62 -12.027 7.433 -4.430 1.00 43.44 O ATOM 942 CB TRP A 62 -9.793 5.310 -3.307 1.00 13.44 C ATOM 943 CG TRP A 62 -11.061 5.094 -2.548 1.00 20.45 C ATOM 944 CD1 TRP A 62 -12.131 4.396 -2.982 1.00 13.32 C ATOM 945 CD2 TRP A 62 -11.450 5.668 -1.269 1.00 42.12 C ATOM 946 NE1 TRP A 62 -13.137 4.467 -2.044 1.00 54.10 N ATOM 947 CE2 TRP A 62 -12.777 5.247 -0.968 1.00 71.32 C ATOM 948 CE3 TRP A 62 -10.807 6.510 -0.339 1.00 12.52 C ATOM 949 CZ2 TRP A 62 -13.426 5.611 0.219 1.00 21.41 C ATOM 950 CZ3 TRP A 62 -11.448 6.881 0.859 1.00 34.14 C ATOM 951 CH2 TRP A 62 -12.749 6.423 1.142 1.00 51.14 C ATOM 0 H TRP A 62 -7.840 6.402 -4.360 1.00 53.52 H new ATOM 0 HA TRP A 62 -10.421 5.724 -5.301 1.00 43.34 H new ATOM 0 HB2 TRP A 62 -9.431 4.348 -3.671 1.00 13.44 H new ATOM 0 HB3 TRP A 62 -9.036 5.698 -2.626 1.00 13.44 H new ATOM 0 HD1 TRP A 62 -12.190 3.864 -3.920 1.00 13.32 H new ATOM 0 HE1 TRP A 62 -14.039 3.999 -2.135 1.00 54.10 H new ATOM 0 HE3 TRP A 62 -9.812 6.875 -0.547 1.00 12.52 H new ATOM 0 HZ2 TRP A 62 -14.431 5.272 0.421 1.00 21.41 H new ATOM 0 HZ3 TRP A 62 -10.939 7.521 1.565 1.00 34.14 H new ATOM 0 HH2 TRP A 62 -13.227 6.697 2.071 1.00 51.14 H new ATOM 961 N LYS A 63 -10.287 8.571 -3.624 1.00 61.11 N ATOM 962 CA LYS A 63 -11.114 9.696 -3.197 1.00 40.50 C ATOM 963 C LYS A 63 -11.839 10.374 -4.356 1.00 53.11 C ATOM 964 O LYS A 63 -12.936 10.868 -4.119 1.00 33.44 O ATOM 965 CB LYS A 63 -10.326 10.695 -2.334 1.00 55.40 C ATOM 966 CG LYS A 63 -9.941 10.052 -0.991 1.00 21.31 C ATOM 967 CD LYS A 63 -9.509 11.079 0.056 1.00 60.31 C ATOM 968 CE LYS A 63 -9.348 10.396 1.420 1.00 10.41 C ATOM 969 NZ LYS A 63 -8.791 11.327 2.417 1.00 23.04 N ATOM 0 H LYS A 63 -9.287 8.701 -3.472 1.00 61.11 H new ATOM 0 HA LYS A 63 -11.895 9.277 -2.562 1.00 40.50 H new ATOM 0 HB2 LYS A 63 -9.428 11.014 -2.863 1.00 55.40 H new ATOM 0 HB3 LYS A 63 -10.927 11.588 -2.159 1.00 55.40 H new ATOM 0 HG2 LYS A 63 -10.790 9.485 -0.608 1.00 21.31 H new ATOM 0 HG3 LYS A 63 -9.130 9.342 -1.153 1.00 21.31 H new ATOM 0 HD2 LYS A 63 -8.568 11.542 -0.242 1.00 60.31 H new ATOM 0 HD3 LYS A 63 -10.249 11.876 0.124 1.00 60.31 H new ATOM 0 HE2 LYS A 63 -10.315 10.028 1.762 1.00 10.41 H new ATOM 0 HE3 LYS A 63 -8.694 9.530 1.321 1.00 10.41 H new ATOM 0 HZ1 LYS A 63 -8.692 10.839 3.330 1.00 23.04 H new ATOM 0 HZ2 LYS A 63 -7.858 11.659 2.099 1.00 23.04 H new ATOM 0 HZ3 LYS A 63 -9.429 12.141 2.526 1.00 23.04 H new