USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 450 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00467 USER MOD Single : A 18 GLN : amide:sc= -0.518 K(o=-0.52,f=-5.7!) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.0178 (180deg=-0.196) USER MOD Single : A 27 HIS : no HD1:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 28 CYS SG : rot 69:sc= 0.316 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.666 K(o=-0.67,f=0) USER MOD Single : A 42 HIS : no HD1: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= -0.786 K(o=-0.79,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.145 X(o=-0.15,f=-0.13) USER MOD Single : A 57 ASN : amide:sc= 1.2 K(o=1.2,f=-0.026) USER MOD Single : A 61 LYS NZ :NH3+ 170:sc= 0.421 (180deg=0.213) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 189 N ALA A 13 -1.393 -10.626 -3.250 1.00 14.05 N ATOM 190 CA ALA A 13 -2.490 -11.220 -4.015 1.00 4.23 C ATOM 191 C ALA A 13 -3.556 -10.205 -4.421 1.00 54.21 C ATOM 192 O ALA A 13 -4.736 -10.534 -4.511 1.00 32.23 O ATOM 193 CB ALA A 13 -3.041 -12.428 -3.231 1.00 64.51 C ATOM 0 HA ALA A 13 -2.108 -11.579 -4.971 1.00 4.23 H new ATOM 0 HB1 ALA A 13 -3.860 -12.881 -3.789 1.00 64.51 H new ATOM 0 HB2 ALA A 13 -2.248 -13.162 -3.090 1.00 64.51 H new ATOM 0 HB3 ALA A 13 -3.405 -12.095 -2.259 1.00 64.51 H new ATOM 199 N PHE A 14 -3.134 -8.980 -4.710 1.00 43.04 N ATOM 200 CA PHE A 14 -4.000 -7.908 -5.163 1.00 51.35 C ATOM 201 C PHE A 14 -4.086 -8.009 -6.685 1.00 11.11 C ATOM 202 O PHE A 14 -3.053 -8.072 -7.366 1.00 25.41 O ATOM 203 CB PHE A 14 -3.518 -6.533 -4.658 1.00 53.24 C ATOM 204 CG PHE A 14 -3.697 -6.238 -3.167 1.00 20.53 C ATOM 205 CD1 PHE A 14 -3.970 -7.252 -2.232 1.00 0.20 C ATOM 206 CD2 PHE A 14 -3.614 -4.921 -2.689 1.00 35.12 C ATOM 207 CE1 PHE A 14 -4.144 -7.004 -0.867 1.00 1.22 C ATOM 208 CE2 PHE A 14 -3.797 -4.662 -1.316 1.00 33.21 C ATOM 209 CZ PHE A 14 -4.050 -5.691 -0.405 1.00 22.50 C ATOM 0 H PHE A 14 -2.156 -8.702 -4.633 1.00 43.04 H new ATOM 0 HA PHE A 14 -5.001 -8.010 -4.745 1.00 51.35 H new ATOM 0 HB2 PHE A 14 -2.459 -6.436 -4.898 1.00 53.24 H new ATOM 0 HB3 PHE A 14 -4.044 -5.762 -5.221 1.00 53.24 H new ATOM 0 HD1 PHE A 14 -4.049 -8.270 -2.585 1.00 0.20 H new ATOM 0 HD2 PHE A 14 -3.411 -4.109 -3.371 1.00 35.12 H new ATOM 0 HE1 PHE A 14 -4.348 -7.814 -0.183 1.00 1.22 H new ATOM 0 HE2 PHE A 14 -3.740 -3.644 -0.959 1.00 33.21 H new ATOM 0 HZ PHE A 14 -4.171 -5.472 0.646 1.00 22.50 H new ATOM 219 N THR A 15 -5.316 -8.064 -7.193 1.00 25.41 N ATOM 220 CA THR A 15 -5.624 -7.917 -8.614 1.00 33.23 C ATOM 221 C THR A 15 -5.325 -6.488 -9.076 1.00 44.24 C ATOM 222 O THR A 15 -5.022 -5.609 -8.266 1.00 33.13 O ATOM 223 CB THR A 15 -7.088 -8.307 -8.904 1.00 53.14 C ATOM 224 OG1 THR A 15 -8.027 -7.632 -8.105 1.00 33.40 O ATOM 225 CG2 THR A 15 -7.325 -9.803 -8.719 1.00 63.13 C ATOM 0 H THR A 15 -6.143 -8.215 -6.616 1.00 25.41 H new ATOM 0 HA THR A 15 -4.987 -8.597 -9.180 1.00 33.23 H new ATOM 0 HB THR A 15 -7.237 -8.014 -9.943 1.00 53.14 H new ATOM 0 HG1 THR A 15 -8.931 -7.926 -8.343 1.00 33.40 H new ATOM 0 HG21 THR A 15 -8.368 -10.035 -8.933 1.00 63.13 H new ATOM 0 HG22 THR A 15 -6.682 -10.360 -9.400 1.00 63.13 H new ATOM 0 HG23 THR A 15 -7.094 -10.084 -7.691 1.00 63.13 H new ATOM 233 N SER A 16 -5.424 -6.220 -10.381 1.00 10.11 N ATOM 234 CA SER A 16 -5.134 -4.899 -10.919 1.00 74.51 C ATOM 235 C SER A 16 -6.056 -3.826 -10.342 1.00 12.23 C ATOM 236 O SER A 16 -5.591 -2.714 -10.101 1.00 33.14 O ATOM 237 CB SER A 16 -5.270 -4.891 -12.436 1.00 12.10 C ATOM 238 OG SER A 16 -4.773 -6.077 -13.033 1.00 54.21 O ATOM 0 H SER A 16 -5.704 -6.906 -11.082 1.00 10.11 H new ATOM 0 HA SER A 16 -4.108 -4.669 -10.633 1.00 74.51 H new ATOM 0 HB2 SER A 16 -6.320 -4.766 -12.703 1.00 12.10 H new ATOM 0 HB3 SER A 16 -4.734 -4.032 -12.841 1.00 12.10 H new ATOM 0 HG SER A 16 -4.884 -6.025 -14.005 1.00 54.21 H new ATOM 244 N GLU A 17 -7.329 -4.159 -10.106 1.00 14.33 N ATOM 245 CA GLU A 17 -8.323 -3.267 -9.520 1.00 23.10 C ATOM 246 C GLU A 17 -7.816 -2.714 -8.199 1.00 74.35 C ATOM 247 O GLU A 17 -7.668 -1.503 -8.033 1.00 25.54 O ATOM 248 CB GLU A 17 -9.632 -4.029 -9.269 1.00 50.25 C ATOM 249 CG GLU A 17 -10.437 -4.352 -10.526 1.00 32.34 C ATOM 250 CD GLU A 17 -11.393 -5.506 -10.226 1.00 23.14 C ATOM 251 OE1 GLU A 17 -12.097 -5.488 -9.190 1.00 23.34 O ATOM 252 OE2 GLU A 17 -11.370 -6.492 -10.990 1.00 54.01 O ATOM 0 H GLU A 17 -7.702 -5.083 -10.325 1.00 14.33 H new ATOM 0 HA GLU A 17 -8.502 -2.447 -10.216 1.00 23.10 H new ATOM 0 HB2 GLU A 17 -9.400 -4.961 -8.754 1.00 50.25 H new ATOM 0 HB3 GLU A 17 -10.256 -3.440 -8.597 1.00 50.25 H new ATOM 0 HG2 GLU A 17 -10.997 -3.475 -10.850 1.00 32.34 H new ATOM 0 HG3 GLU A 17 -9.767 -4.622 -11.342 1.00 32.34 H new ATOM 259 N GLN A 18 -7.561 -3.643 -7.285 1.00 45.32 N ATOM 260 CA GLN A 18 -6.979 -3.422 -5.976 1.00 21.31 C ATOM 261 C GLN A 18 -5.544 -2.911 -5.951 1.00 0.04 C ATOM 262 O GLN A 18 -5.074 -2.502 -4.899 1.00 53.41 O ATOM 263 CB GLN A 18 -7.276 -4.610 -5.024 1.00 4.23 C ATOM 264 CG GLN A 18 -7.661 -5.927 -5.697 1.00 70.55 C ATOM 265 CD GLN A 18 -8.015 -7.076 -4.752 1.00 74.24 C ATOM 266 OE1 GLN A 18 -7.253 -8.024 -4.616 1.00 54.04 O ATOM 267 NE2 GLN A 18 -9.168 -7.091 -4.100 1.00 53.15 N ATOM 0 H GLN A 18 -7.769 -4.627 -7.453 1.00 45.32 H new ATOM 0 HA GLN A 18 -7.498 -2.554 -5.570 1.00 21.31 H new ATOM 0 HB2 GLN A 18 -6.395 -4.784 -4.407 1.00 4.23 H new ATOM 0 HB3 GLN A 18 -8.083 -4.319 -4.352 1.00 4.23 H new ATOM 0 HG2 GLN A 18 -8.513 -5.744 -6.352 1.00 70.55 H new ATOM 0 HG3 GLN A 18 -6.834 -6.245 -6.332 1.00 70.55 H new ATOM 0 HE21 GLN A 18 -9.819 -6.312 -4.198 1.00 53.15 H new ATOM 0 HE22 GLN A 18 -9.405 -7.881 -3.500 1.00 53.15 H new ATOM 276 N LEU A 19 -4.857 -2.864 -7.084 1.00 34.40 N ATOM 277 CA LEU A 19 -3.550 -2.233 -7.196 1.00 55.03 C ATOM 278 C LEU A 19 -3.617 -0.805 -7.717 1.00 21.41 C ATOM 279 O LEU A 19 -2.714 -0.028 -7.424 1.00 15.33 O ATOM 280 CB LEU A 19 -2.651 -3.080 -8.102 1.00 1.12 C ATOM 281 CG LEU A 19 -2.130 -4.310 -7.347 1.00 3.44 C ATOM 282 CD1 LEU A 19 -1.472 -5.274 -8.320 1.00 41.23 C ATOM 283 CD2 LEU A 19 -1.092 -3.962 -6.274 1.00 21.20 C ATOM 0 H LEU A 19 -5.194 -3.266 -7.958 1.00 34.40 H new ATOM 0 HA LEU A 19 -3.133 -2.177 -6.190 1.00 55.03 H new ATOM 0 HB2 LEU A 19 -3.209 -3.397 -8.983 1.00 1.12 H new ATOM 0 HB3 LEU A 19 -1.812 -2.480 -8.454 1.00 1.12 H new ATOM 0 HG LEU A 19 -2.998 -4.754 -6.860 1.00 3.44 H new ATOM 0 HD11 LEU A 19 -1.105 -6.145 -7.777 1.00 41.23 H new ATOM 0 HD12 LEU A 19 -2.201 -5.592 -9.066 1.00 41.23 H new ATOM 0 HD13 LEU A 19 -0.638 -4.777 -8.816 1.00 41.23 H new ATOM 0 HD21 LEU A 19 -0.763 -4.874 -5.776 1.00 21.20 H new ATOM 0 HD22 LEU A 19 -0.236 -3.474 -6.740 1.00 21.20 H new ATOM 0 HD23 LEU A 19 -1.538 -3.290 -5.541 1.00 21.20 H new ATOM 295 N LEU A 20 -4.626 -0.448 -8.510 1.00 23.51 N ATOM 296 CA LEU A 20 -4.620 0.824 -9.222 1.00 13.30 C ATOM 297 C LEU A 20 -4.830 1.978 -8.250 1.00 31.11 C ATOM 298 O LEU A 20 -4.047 2.924 -8.199 1.00 4.21 O ATOM 299 CB LEU A 20 -5.713 0.828 -10.304 1.00 31.31 C ATOM 300 CG LEU A 20 -5.135 1.149 -11.691 1.00 13.02 C ATOM 301 CD1 LEU A 20 -6.235 0.968 -12.740 1.00 70.11 C ATOM 302 CD2 LEU A 20 -4.561 2.570 -11.785 1.00 44.33 C ATOM 0 H LEU A 20 -5.454 -1.021 -8.674 1.00 23.51 H new ATOM 0 HA LEU A 20 -3.650 0.952 -9.703 1.00 13.30 H new ATOM 0 HB2 LEU A 20 -6.204 -0.145 -10.330 1.00 31.31 H new ATOM 0 HB3 LEU A 20 -6.476 1.563 -10.048 1.00 31.31 H new ATOM 0 HG LEU A 20 -4.308 0.462 -11.870 1.00 13.02 H new ATOM 0 HD11 LEU A 20 -5.835 1.193 -13.729 1.00 70.11 H new ATOM 0 HD12 LEU A 20 -6.592 -0.062 -12.719 1.00 70.11 H new ATOM 0 HD13 LEU A 20 -7.062 1.643 -12.520 1.00 70.11 H new ATOM 0 HD21 LEU A 20 -4.168 2.738 -12.788 1.00 44.33 H new ATOM 0 HD22 LEU A 20 -5.348 3.295 -11.578 1.00 44.33 H new ATOM 0 HD23 LEU A 20 -3.759 2.687 -11.056 1.00 44.33 H new ATOM 314 N GLU A 21 -5.906 1.874 -7.476 1.00 55.33 N ATOM 315 CA GLU A 21 -6.346 2.888 -6.526 1.00 0.14 C ATOM 316 C GLU A 21 -5.271 3.087 -5.459 1.00 53.43 C ATOM 317 O GLU A 21 -4.975 4.206 -5.044 1.00 52.04 O ATOM 318 CB GLU A 21 -7.677 2.429 -5.902 1.00 55.12 C ATOM 319 CG GLU A 21 -8.713 1.987 -6.947 1.00 20.24 C ATOM 320 CD GLU A 21 -8.977 3.012 -8.061 1.00 24.50 C ATOM 321 OE1 GLU A 21 -8.814 4.247 -7.904 1.00 3.14 O ATOM 322 OE2 GLU A 21 -9.360 2.582 -9.166 1.00 32.40 O ATOM 0 H GLU A 21 -6.514 1.055 -7.494 1.00 55.33 H new ATOM 0 HA GLU A 21 -6.502 3.844 -7.026 1.00 0.14 H new ATOM 0 HB2 GLU A 21 -7.485 1.602 -5.218 1.00 55.12 H new ATOM 0 HB3 GLU A 21 -8.093 3.243 -5.309 1.00 55.12 H new ATOM 0 HG2 GLU A 21 -8.376 1.055 -7.401 1.00 20.24 H new ATOM 0 HG3 GLU A 21 -9.653 1.772 -6.439 1.00 20.24 H new ATOM 329 N LEU A 22 -4.640 1.981 -5.071 1.00 75.55 N ATOM 330 CA LEU A 22 -3.583 1.939 -4.076 1.00 44.25 C ATOM 331 C LEU A 22 -2.338 2.661 -4.572 1.00 12.22 C ATOM 332 O LEU A 22 -1.675 3.343 -3.795 1.00 15.32 O ATOM 333 CB LEU A 22 -3.249 0.470 -3.760 1.00 35.41 C ATOM 334 CG LEU A 22 -3.964 -0.043 -2.503 1.00 40.05 C ATOM 335 CD1 LEU A 22 -5.487 0.098 -2.574 1.00 33.10 C ATOM 336 CD2 LEU A 22 -3.602 -1.507 -2.239 1.00 31.52 C ATOM 0 H LEU A 22 -4.861 1.063 -5.456 1.00 75.55 H new ATOM 0 HA LEU A 22 -3.927 2.444 -3.174 1.00 44.25 H new ATOM 0 HB2 LEU A 22 -3.527 -0.152 -4.611 1.00 35.41 H new ATOM 0 HB3 LEU A 22 -2.172 0.367 -3.628 1.00 35.41 H new ATOM 0 HG LEU A 22 -3.618 0.585 -1.682 1.00 40.05 H new ATOM 0 HD11 LEU A 22 -5.931 -0.283 -1.654 1.00 33.10 H new ATOM 0 HD12 LEU A 22 -5.750 1.149 -2.696 1.00 33.10 H new ATOM 0 HD13 LEU A 22 -5.866 -0.471 -3.423 1.00 33.10 H new ATOM 0 HD21 LEU A 22 -4.118 -1.854 -1.344 1.00 31.52 H new ATOM 0 HD22 LEU A 22 -3.904 -2.116 -3.091 1.00 31.52 H new ATOM 0 HD23 LEU A 22 -2.525 -1.595 -2.094 1.00 31.52 H new ATOM 348 N ARG A 23 -1.996 2.528 -5.856 1.00 0.34 N ATOM 349 CA ARG A 23 -0.811 3.155 -6.414 1.00 15.44 C ATOM 350 C ARG A 23 -1.064 4.646 -6.533 1.00 51.35 C ATOM 351 O ARG A 23 -0.105 5.410 -6.412 1.00 33.24 O ATOM 352 CB ARG A 23 -0.492 2.532 -7.780 1.00 33.22 C ATOM 353 CG ARG A 23 0.229 1.180 -7.637 1.00 42.32 C ATOM 354 CD ARG A 23 0.236 0.440 -8.978 1.00 73.31 C ATOM 355 NE ARG A 23 1.007 -0.817 -8.935 1.00 53.25 N ATOM 356 CZ ARG A 23 2.303 -0.954 -9.251 1.00 11.14 C ATOM 357 NH1 ARG A 23 3.080 0.101 -9.473 1.00 51.23 N ATOM 358 NH2 ARG A 23 2.854 -2.159 -9.346 1.00 72.54 N ATOM 0 H ARG A 23 -2.535 1.984 -6.530 1.00 0.34 H new ATOM 0 HA ARG A 23 0.050 2.994 -5.765 1.00 15.44 H new ATOM 0 HB2 ARG A 23 -1.416 2.394 -8.341 1.00 33.22 H new ATOM 0 HB3 ARG A 23 0.131 3.217 -8.355 1.00 33.22 H new ATOM 0 HG2 ARG A 23 1.252 1.339 -7.296 1.00 42.32 H new ATOM 0 HG3 ARG A 23 -0.268 0.573 -6.881 1.00 42.32 H new ATOM 0 HD2 ARG A 23 -0.791 0.221 -9.272 1.00 73.31 H new ATOM 0 HD3 ARG A 23 0.655 1.092 -9.745 1.00 73.31 H new ATOM 0 HE ARG A 23 0.510 -1.657 -8.638 1.00 53.25 H new ATOM 0 HH11 ARG A 23 2.694 1.042 -9.405 1.00 51.23 H new ATOM 0 HH12 ARG A 23 4.063 -0.031 -9.712 1.00 51.23 H new ATOM 0 HH21 ARG A 23 2.290 -2.992 -9.178 1.00 72.54 H new ATOM 0 HH22 ARG A 23 3.841 -2.251 -9.587 1.00 72.54 H new ATOM 372 N LYS A 24 -2.316 5.049 -6.775 1.00 20.42 N ATOM 373 CA LYS A 24 -2.695 6.444 -6.862 1.00 22.44 C ATOM 374 C LYS A 24 -2.649 7.106 -5.495 1.00 0.22 C ATOM 375 O LYS A 24 -1.950 8.104 -5.332 1.00 3.32 O ATOM 376 CB LYS A 24 -4.079 6.601 -7.501 1.00 60.21 C ATOM 377 CG LYS A 24 -3.992 6.436 -9.018 1.00 55.03 C ATOM 378 CD LYS A 24 -5.371 6.621 -9.657 1.00 41.11 C ATOM 379 CE LYS A 24 -5.247 6.648 -11.180 1.00 55.03 C ATOM 380 NZ LYS A 24 -4.599 7.887 -11.653 1.00 72.34 N ATOM 0 H LYS A 24 -3.093 4.403 -6.916 1.00 20.42 H new ATOM 0 HA LYS A 24 -1.972 6.947 -7.504 1.00 22.44 H new ATOM 0 HB2 LYS A 24 -4.763 5.860 -7.088 1.00 60.21 H new ATOM 0 HB3 LYS A 24 -4.488 7.582 -7.259 1.00 60.21 H new ATOM 0 HG2 LYS A 24 -3.293 7.164 -9.430 1.00 55.03 H new ATOM 0 HG3 LYS A 24 -3.602 5.448 -9.261 1.00 55.03 H new ATOM 0 HD2 LYS A 24 -6.033 5.810 -9.353 1.00 41.11 H new ATOM 0 HD3 LYS A 24 -5.822 7.549 -9.305 1.00 41.11 H new ATOM 0 HE2 LYS A 24 -4.670 5.785 -11.514 1.00 55.03 H new ATOM 0 HE3 LYS A 24 -6.237 6.562 -11.627 1.00 55.03 H new ATOM 0 HZ1 LYS A 24 -4.771 8.001 -12.672 1.00 72.34 H new ATOM 0 HZ2 LYS A 24 -4.994 8.702 -11.142 1.00 72.34 H new ATOM 0 HZ3 LYS A 24 -3.575 7.832 -11.478 1.00 72.34 H new ATOM 394 N GLU A 25 -3.373 6.570 -4.511 1.00 73.35 N ATOM 395 CA GLU A 25 -3.400 7.138 -3.169 1.00 34.33 C ATOM 396 C GLU A 25 -1.996 7.165 -2.569 1.00 63.43 C ATOM 397 O GLU A 25 -1.704 8.081 -1.806 1.00 14.11 O ATOM 398 CB GLU A 25 -4.382 6.368 -2.272 1.00 21.34 C ATOM 399 CG GLU A 25 -5.770 7.020 -2.199 1.00 1.33 C ATOM 400 CD GLU A 25 -5.879 8.193 -1.207 1.00 62.14 C ATOM 401 OE1 GLU A 25 -4.864 8.791 -0.764 1.00 55.02 O ATOM 402 OE2 GLU A 25 -7.016 8.502 -0.789 1.00 60.51 O ATOM 0 H GLU A 25 -3.951 5.737 -4.623 1.00 73.35 H new ATOM 0 HA GLU A 25 -3.752 8.167 -3.235 1.00 34.33 H new ATOM 0 HB2 GLU A 25 -4.485 5.350 -2.647 1.00 21.34 H new ATOM 0 HB3 GLU A 25 -3.967 6.297 -1.267 1.00 21.34 H new ATOM 0 HG2 GLU A 25 -6.042 7.376 -3.193 1.00 1.33 H new ATOM 0 HG3 GLU A 25 -6.500 6.259 -1.922 1.00 1.33 H new ATOM 409 N PHE A 26 -1.112 6.226 -2.931 1.00 0.43 N ATOM 410 CA PHE A 26 0.282 6.225 -2.498 1.00 40.32 C ATOM 411 C PHE A 26 1.074 7.441 -3.010 1.00 23.12 C ATOM 412 O PHE A 26 2.114 7.788 -2.443 1.00 41.35 O ATOM 413 CB PHE A 26 0.947 4.920 -2.957 1.00 15.31 C ATOM 414 CG PHE A 26 2.341 4.750 -2.408 1.00 34.42 C ATOM 415 CD1 PHE A 26 2.493 4.260 -1.103 1.00 44.44 C ATOM 416 CD2 PHE A 26 3.471 5.143 -3.149 1.00 61.33 C ATOM 417 CE1 PHE A 26 3.770 4.187 -0.537 1.00 32.11 C ATOM 418 CE2 PHE A 26 4.745 5.105 -2.564 1.00 60.34 C ATOM 419 CZ PHE A 26 4.898 4.629 -1.254 1.00 2.02 C ATOM 0 H PHE A 26 -1.351 5.442 -3.538 1.00 0.43 H new ATOM 0 HA PHE A 26 0.290 6.295 -1.410 1.00 40.32 H new ATOM 0 HB2 PHE A 26 0.333 4.075 -2.645 1.00 15.31 H new ATOM 0 HB3 PHE A 26 0.986 4.901 -4.046 1.00 15.31 H new ATOM 0 HD1 PHE A 26 1.629 3.941 -0.538 1.00 44.44 H new ATOM 0 HD2 PHE A 26 3.357 5.475 -4.170 1.00 61.33 H new ATOM 0 HE1 PHE A 26 3.892 3.788 0.459 1.00 32.11 H new ATOM 0 HE2 PHE A 26 5.607 5.442 -3.121 1.00 60.34 H new ATOM 0 HZ PHE A 26 5.876 4.602 -0.797 1.00 2.02 H new ATOM 429 N HIS A 27 0.638 8.075 -4.101 1.00 40.12 N ATOM 430 CA HIS A 27 1.278 9.274 -4.631 1.00 23.23 C ATOM 431 C HIS A 27 0.652 10.502 -3.969 1.00 35.13 C ATOM 432 O HIS A 27 1.374 11.443 -3.623 1.00 61.35 O ATOM 433 CB HIS A 27 1.181 9.302 -6.169 1.00 53.04 C ATOM 434 CG HIS A 27 2.117 8.325 -6.855 1.00 23.21 C ATOM 435 ND1 HIS A 27 2.756 8.505 -8.063 1.00 42.24 N ATOM 436 CD2 HIS A 27 2.546 7.124 -6.358 1.00 20.20 C ATOM 437 CE1 HIS A 27 3.576 7.461 -8.264 1.00 2.12 C ATOM 438 NE2 HIS A 27 3.499 6.598 -7.237 1.00 33.23 N ATOM 0 H HIS A 27 -0.171 7.768 -4.641 1.00 40.12 H new ATOM 0 HA HIS A 27 2.342 9.275 -4.395 1.00 23.23 H new ATOM 0 HB2 HIS A 27 0.156 9.078 -6.464 1.00 53.04 H new ATOM 0 HB3 HIS A 27 1.401 10.310 -6.520 1.00 53.04 H new ATOM 0 HD2 HIS A 27 2.207 6.661 -5.443 1.00 20.20 H new ATOM 0 HE1 HIS A 27 4.209 7.333 -9.130 1.00 2.12 H new ATOM 0 HE2 HIS A 27 4.028 5.734 -7.122 1.00 33.23 H new ATOM 446 N CYS A 28 -0.666 10.489 -3.741 1.00 1.33 N ATOM 447 CA CYS A 28 -1.367 11.538 -3.013 1.00 3.10 C ATOM 448 C CYS A 28 -0.827 11.681 -1.584 1.00 15.02 C ATOM 449 O CYS A 28 -0.532 12.785 -1.133 1.00 12.42 O ATOM 450 CB CYS A 28 -2.866 11.222 -2.958 1.00 0.43 C ATOM 451 SG CYS A 28 -3.584 10.949 -4.603 1.00 24.13 S ATOM 0 H CYS A 28 -1.278 9.739 -4.063 1.00 1.33 H new ATOM 0 HA CYS A 28 -1.204 12.478 -3.540 1.00 3.10 H new ATOM 0 HB2 CYS A 28 -3.024 10.335 -2.345 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -3.389 12.044 -2.469 1.00 0.43 H new ATOM 0 HG CYS A 28 -3.121 9.841 -5.100 1.00 24.13 H new ATOM 457 N LYS A 29 -0.724 10.578 -0.848 1.00 3.40 N ATOM 458 CA LYS A 29 -0.447 10.512 0.586 1.00 43.33 C ATOM 459 C LYS A 29 0.217 9.163 0.856 1.00 42.42 C ATOM 460 O LYS A 29 0.556 8.432 -0.067 1.00 72.55 O ATOM 461 CB LYS A 29 -1.773 10.696 1.353 1.00 11.22 C ATOM 462 CG LYS A 29 -1.827 11.969 2.212 1.00 33.50 C ATOM 463 CD LYS A 29 -3.263 12.152 2.726 1.00 34.31 C ATOM 464 CE LYS A 29 -3.382 12.920 4.044 1.00 54.12 C ATOM 465 NZ LYS A 29 -3.050 14.362 3.944 1.00 33.10 N ATOM 0 H LYS A 29 -0.838 9.652 -1.259 1.00 3.40 H new ATOM 0 HA LYS A 29 0.227 11.300 0.923 1.00 43.33 H new ATOM 0 HB2 LYS A 29 -2.595 10.718 0.637 1.00 11.22 H new ATOM 0 HB3 LYS A 29 -1.933 9.830 1.995 1.00 11.22 H new ATOM 0 HG2 LYS A 29 -1.133 11.891 3.049 1.00 33.50 H new ATOM 0 HG3 LYS A 29 -1.522 12.835 1.625 1.00 33.50 H new ATOM 0 HD2 LYS A 29 -3.842 12.674 1.964 1.00 34.31 H new ATOM 0 HD3 LYS A 29 -3.716 11.169 2.853 1.00 34.31 H new ATOM 0 HE2 LYS A 29 -4.401 12.819 4.419 1.00 54.12 H new ATOM 0 HE3 LYS A 29 -2.724 12.458 4.780 1.00 54.12 H new ATOM 0 HZ1 LYS A 29 -3.155 14.808 4.878 1.00 33.10 H new ATOM 0 HZ2 LYS A 29 -2.069 14.470 3.617 1.00 33.10 H new ATOM 0 HZ3 LYS A 29 -3.693 14.820 3.267 1.00 33.10 H new ATOM 479 N LYS A 30 0.461 8.836 2.122 1.00 20.40 N ATOM 480 CA LYS A 30 1.053 7.550 2.502 1.00 14.01 C ATOM 481 C LYS A 30 0.055 6.613 3.167 1.00 60.34 C ATOM 482 O LYS A 30 0.280 5.400 3.152 1.00 51.24 O ATOM 483 CB LYS A 30 2.261 7.766 3.415 1.00 43.11 C ATOM 484 CG LYS A 30 1.990 8.672 4.629 1.00 73.02 C ATOM 485 CD LYS A 30 2.738 10.008 4.534 1.00 35.23 C ATOM 486 CE LYS A 30 2.821 10.762 5.872 1.00 73.25 C ATOM 487 NZ LYS A 30 1.648 11.609 6.174 1.00 74.44 N ATOM 0 H LYS A 30 0.257 9.449 2.912 1.00 20.40 H new ATOM 0 HA LYS A 30 1.375 7.069 1.578 1.00 14.01 H new ATOM 0 HB2 LYS A 30 2.609 6.796 3.772 1.00 43.11 H new ATOM 0 HB3 LYS A 30 3.071 8.199 2.828 1.00 43.11 H new ATOM 0 HG2 LYS A 30 0.919 8.862 4.707 1.00 73.02 H new ATOM 0 HG3 LYS A 30 2.289 8.154 5.540 1.00 73.02 H new ATOM 0 HD2 LYS A 30 3.748 9.825 4.166 1.00 35.23 H new ATOM 0 HD3 LYS A 30 2.241 10.642 3.799 1.00 35.23 H new ATOM 0 HE2 LYS A 30 2.946 10.036 6.676 1.00 73.25 H new ATOM 0 HE3 LYS A 30 3.713 11.388 5.867 1.00 73.25 H new ATOM 0 HZ1 LYS A 30 1.786 12.080 7.091 1.00 74.44 H new ATOM 0 HZ2 LYS A 30 1.537 12.327 5.430 1.00 74.44 H new ATOM 0 HZ3 LYS A 30 0.794 11.017 6.214 1.00 74.44 H new ATOM 501 N TYR A 31 -0.987 7.142 3.805 1.00 63.44 N ATOM 502 CA TYR A 31 -2.031 6.362 4.436 1.00 71.43 C ATOM 503 C TYR A 31 -3.249 7.259 4.616 1.00 64.21 C ATOM 504 O TYR A 31 -3.121 8.492 4.628 1.00 34.34 O ATOM 505 CB TYR A 31 -1.573 5.784 5.790 1.00 60.24 C ATOM 506 CG TYR A 31 -0.994 6.797 6.757 1.00 71.02 C ATOM 507 CD1 TYR A 31 -1.840 7.676 7.462 1.00 73.14 C ATOM 508 CD2 TYR A 31 0.400 6.883 6.926 1.00 75.04 C ATOM 509 CE1 TYR A 31 -1.297 8.676 8.283 1.00 33.24 C ATOM 510 CE2 TYR A 31 0.948 7.870 7.759 1.00 3.54 C ATOM 511 CZ TYR A 31 0.102 8.779 8.429 1.00 32.43 C ATOM 512 OH TYR A 31 0.631 9.793 9.162 1.00 73.12 O ATOM 0 H TYR A 31 -1.125 8.149 3.895 1.00 63.44 H new ATOM 0 HA TYR A 31 -2.278 5.511 3.802 1.00 71.43 H new ATOM 0 HB2 TYR A 31 -2.423 5.295 6.266 1.00 60.24 H new ATOM 0 HB3 TYR A 31 -0.825 5.013 5.604 1.00 60.24 H new ATOM 0 HD1 TYR A 31 -2.912 7.580 7.370 1.00 73.14 H new ATOM 0 HD2 TYR A 31 1.049 6.188 6.414 1.00 75.04 H new ATOM 0 HE1 TYR A 31 -1.948 9.364 8.801 1.00 33.24 H new ATOM 0 HE2 TYR A 31 2.018 7.934 7.888 1.00 3.54 H new ATOM 0 HH TYR A 31 1.608 9.720 9.164 1.00 73.12 H new ATOM 522 N LEU A 32 -4.398 6.627 4.844 1.00 15.04 N ATOM 523 CA LEU A 32 -5.671 7.285 5.069 1.00 15.20 C ATOM 524 C LEU A 32 -5.992 7.267 6.560 1.00 15.21 C ATOM 525 O LEU A 32 -5.320 6.581 7.338 1.00 21.43 O ATOM 526 CB LEU A 32 -6.818 6.599 4.304 1.00 12.43 C ATOM 527 CG LEU A 32 -6.616 6.071 2.879 1.00 40.05 C ATOM 528 CD1 LEU A 32 -6.088 7.185 1.989 1.00 11.04 C ATOM 529 CD2 LEU A 32 -5.756 4.806 2.778 1.00 60.54 C ATOM 0 H LEU A 32 -4.465 5.610 4.877 1.00 15.04 H new ATOM 0 HA LEU A 32 -5.584 8.308 4.703 1.00 15.20 H new ATOM 0 HB2 LEU A 32 -7.147 5.757 4.912 1.00 12.43 H new ATOM 0 HB3 LEU A 32 -7.645 7.308 4.267 1.00 12.43 H new ATOM 0 HG LEU A 32 -7.597 5.753 2.527 1.00 40.05 H new ATOM 0 HD11 LEU A 32 -5.946 6.806 0.977 1.00 11.04 H new ATOM 0 HD12 LEU A 32 -6.804 8.007 1.971 1.00 11.04 H new ATOM 0 HD13 LEU A 32 -5.135 7.542 2.380 1.00 11.04 H new ATOM 0 HD21 LEU A 32 -5.669 4.508 1.733 1.00 60.54 H new ATOM 0 HD22 LEU A 32 -4.764 5.007 3.182 1.00 60.54 H new ATOM 0 HD23 LEU A 32 -6.223 4.002 3.347 1.00 60.54 H new ATOM 541 N SER A 33 -7.058 7.969 6.935 1.00 72.35 N ATOM 542 CA SER A 33 -7.700 7.824 8.236 1.00 15.31 C ATOM 543 C SER A 33 -8.661 6.628 8.215 1.00 75.42 C ATOM 544 O SER A 33 -8.878 6.028 7.164 1.00 55.15 O ATOM 545 CB SER A 33 -8.393 9.147 8.567 1.00 75.11 C ATOM 546 OG SER A 33 -7.375 10.125 8.660 1.00 12.32 O ATOM 0 H SER A 33 -7.505 8.663 6.336 1.00 72.35 H new ATOM 0 HA SER A 33 -6.973 7.614 9.021 1.00 15.31 H new ATOM 0 HB2 SER A 33 -9.114 9.411 7.793 1.00 75.11 H new ATOM 0 HB3 SER A 33 -8.944 9.072 9.504 1.00 75.11 H new ATOM 0 HG SER A 33 -7.775 10.995 8.870 1.00 12.32 H new ATOM 552 N LEU A 34 -9.235 6.271 9.369 1.00 60.14 N ATOM 553 CA LEU A 34 -9.954 5.026 9.619 1.00 73.24 C ATOM 554 C LEU A 34 -11.066 4.830 8.590 1.00 64.34 C ATOM 555 O LEU A 34 -11.035 3.878 7.812 1.00 55.21 O ATOM 556 CB LEU A 34 -10.550 5.028 11.044 1.00 55.43 C ATOM 557 CG LEU A 34 -9.605 4.962 12.260 1.00 23.00 C ATOM 558 CD1 LEU A 34 -8.644 3.772 12.185 1.00 15.42 C ATOM 559 CD2 LEU A 34 -8.816 6.256 12.493 1.00 41.54 C ATOM 0 H LEU A 34 -9.207 6.874 10.191 1.00 60.14 H new ATOM 0 HA LEU A 34 -9.248 4.200 9.531 1.00 73.24 H new ATOM 0 HB2 LEU A 34 -11.151 5.932 11.146 1.00 55.43 H new ATOM 0 HB3 LEU A 34 -11.233 4.181 11.114 1.00 55.43 H new ATOM 0 HG LEU A 34 -10.265 4.825 13.116 1.00 23.00 H new ATOM 0 HD11 LEU A 34 -7.999 3.769 13.064 1.00 15.42 H new ATOM 0 HD12 LEU A 34 -9.215 2.844 12.151 1.00 15.42 H new ATOM 0 HD13 LEU A 34 -8.032 3.854 11.287 1.00 15.42 H new ATOM 0 HD21 LEU A 34 -8.172 6.138 13.364 1.00 41.54 H new ATOM 0 HD22 LEU A 34 -8.205 6.472 11.617 1.00 41.54 H new ATOM 0 HD23 LEU A 34 -9.510 7.079 12.664 1.00 41.54 H new ATOM 571 N THR A 35 -12.018 5.761 8.570 1.00 20.43 N ATOM 572 CA THR A 35 -13.167 5.758 7.678 1.00 72.22 C ATOM 573 C THR A 35 -12.714 5.673 6.219 1.00 74.13 C ATOM 574 O THR A 35 -13.248 4.897 5.429 1.00 0.41 O ATOM 575 CB THR A 35 -13.947 7.053 7.948 1.00 55.34 C ATOM 576 OG1 THR A 35 -14.303 7.124 9.316 1.00 12.20 O ATOM 577 CG2 THR A 35 -15.207 7.188 7.097 1.00 31.33 C ATOM 0 H THR A 35 -12.006 6.565 9.198 1.00 20.43 H new ATOM 0 HA THR A 35 -13.802 4.891 7.859 1.00 72.22 H new ATOM 0 HB THR A 35 -13.284 7.874 7.676 1.00 55.34 H new ATOM 0 HG1 THR A 35 -14.799 7.953 9.482 1.00 12.20 H new ATOM 0 HG21 THR A 35 -15.710 8.125 7.338 1.00 31.33 H new ATOM 0 HG22 THR A 35 -14.935 7.183 6.041 1.00 31.33 H new ATOM 0 HG23 THR A 35 -15.877 6.353 7.303 1.00 31.33 H new ATOM 585 N GLU A 36 -11.716 6.470 5.848 1.00 34.34 N ATOM 586 CA GLU A 36 -11.288 6.594 4.472 1.00 22.50 C ATOM 587 C GLU A 36 -10.652 5.297 3.997 1.00 63.42 C ATOM 588 O GLU A 36 -11.011 4.790 2.944 1.00 72.14 O ATOM 589 CB GLU A 36 -10.351 7.788 4.345 1.00 42.14 C ATOM 590 CG GLU A 36 -11.113 9.079 4.647 1.00 21.41 C ATOM 591 CD GLU A 36 -10.401 10.310 4.116 1.00 12.00 C ATOM 592 OE1 GLU A 36 -10.362 10.483 2.881 1.00 34.33 O ATOM 593 OE2 GLU A 36 -9.876 11.105 4.926 1.00 12.44 O ATOM 0 H GLU A 36 -11.185 7.046 6.500 1.00 34.34 H new ATOM 0 HA GLU A 36 -12.147 6.774 3.825 1.00 22.50 H new ATOM 0 HB2 GLU A 36 -9.514 7.680 5.034 1.00 42.14 H new ATOM 0 HB3 GLU A 36 -9.933 7.828 3.339 1.00 42.14 H new ATOM 0 HG2 GLU A 36 -12.109 9.021 4.208 1.00 21.41 H new ATOM 0 HG3 GLU A 36 -11.245 9.176 5.725 1.00 21.41 H new ATOM 600 N ARG A 37 -9.778 4.686 4.793 1.00 31.10 N ATOM 601 CA ARG A 37 -9.212 3.383 4.502 1.00 33.22 C ATOM 602 C ARG A 37 -10.280 2.293 4.416 1.00 12.34 C ATOM 603 O ARG A 37 -10.057 1.310 3.715 1.00 3.22 O ATOM 604 CB ARG A 37 -8.227 3.075 5.623 1.00 21.52 C ATOM 605 CG ARG A 37 -7.294 1.908 5.290 1.00 64.45 C ATOM 606 CD ARG A 37 -7.574 0.619 6.069 1.00 3.44 C ATOM 607 NE ARG A 37 -7.903 0.817 7.495 1.00 1.04 N ATOM 608 CZ ARG A 37 -7.212 1.412 8.471 1.00 61.11 C ATOM 609 NH1 ARG A 37 -6.058 2.041 8.260 1.00 52.13 N ATOM 610 NH2 ARG A 37 -7.731 1.344 9.683 1.00 61.33 N ATOM 0 H ARG A 37 -9.443 5.091 5.667 1.00 31.10 H new ATOM 0 HA ARG A 37 -8.722 3.402 3.528 1.00 33.22 H new ATOM 0 HB2 ARG A 37 -7.630 3.963 5.830 1.00 21.52 H new ATOM 0 HB3 ARG A 37 -8.780 2.843 6.533 1.00 21.52 H new ATOM 0 HG2 ARG A 37 -7.368 1.695 4.224 1.00 64.45 H new ATOM 0 HG3 ARG A 37 -6.266 2.216 5.483 1.00 64.45 H new ATOM 0 HD2 ARG A 37 -8.400 0.093 5.590 1.00 3.44 H new ATOM 0 HD3 ARG A 37 -6.700 -0.029 5.999 1.00 3.44 H new ATOM 0 HE ARG A 37 -8.805 0.437 7.781 1.00 1.04 H new ATOM 0 HH11 ARG A 37 -5.665 2.083 7.320 1.00 52.13 H new ATOM 0 HH12 ARG A 37 -5.567 2.481 9.038 1.00 52.13 H new ATOM 0 HH21 ARG A 37 -8.614 0.856 9.833 1.00 61.33 H new ATOM 0 HH22 ARG A 37 -7.249 1.780 10.469 1.00 61.33 H new ATOM 624 N SER A 38 -11.416 2.448 5.102 1.00 71.45 N ATOM 625 CA SER A 38 -12.550 1.553 4.942 1.00 63.42 C ATOM 626 C SER A 38 -13.059 1.621 3.501 1.00 74.11 C ATOM 627 O SER A 38 -13.299 0.571 2.911 1.00 13.30 O ATOM 628 CB SER A 38 -13.658 1.910 5.940 1.00 20.32 C ATOM 629 OG SER A 38 -14.394 0.752 6.291 1.00 63.51 O ATOM 0 H SER A 38 -11.569 3.196 5.779 1.00 71.45 H new ATOM 0 HA SER A 38 -12.235 0.530 5.149 1.00 63.42 H new ATOM 0 HB2 SER A 38 -13.222 2.357 6.833 1.00 20.32 H new ATOM 0 HB3 SER A 38 -14.324 2.654 5.504 1.00 20.32 H new ATOM 0 HG SER A 38 -15.097 0.992 6.930 1.00 63.51 H new ATOM 635 N GLN A 39 -13.190 2.821 2.920 1.00 53.13 N ATOM 636 CA GLN A 39 -13.574 2.990 1.512 1.00 32.34 C ATOM 637 C GLN A 39 -12.629 2.202 0.612 1.00 41.12 C ATOM 638 O GLN A 39 -13.069 1.336 -0.141 1.00 60.14 O ATOM 639 CB GLN A 39 -13.605 4.465 1.079 1.00 22.10 C ATOM 640 CG GLN A 39 -14.496 5.336 1.956 1.00 23.24 C ATOM 641 CD GLN A 39 -14.668 6.726 1.369 1.00 44.24 C ATOM 642 OE1 GLN A 39 -15.617 6.974 0.628 1.00 11.34 O ATOM 643 NE2 GLN A 39 -13.791 7.661 1.688 1.00 20.14 N ATOM 0 H GLN A 39 -13.033 3.701 3.412 1.00 53.13 H new ATOM 0 HA GLN A 39 -14.588 2.604 1.410 1.00 32.34 H new ATOM 0 HB2 GLN A 39 -12.590 4.862 1.097 1.00 22.10 H new ATOM 0 HB3 GLN A 39 -13.953 4.526 0.048 1.00 22.10 H new ATOM 0 HG2 GLN A 39 -15.472 4.864 2.067 1.00 23.24 H new ATOM 0 HG3 GLN A 39 -14.063 5.412 2.954 1.00 23.24 H new ATOM 0 HE21 GLN A 39 -13.009 7.438 2.304 1.00 20.14 H new ATOM 0 HE22 GLN A 39 -13.896 8.606 1.318 1.00 20.14 H new ATOM 652 N ILE A 40 -11.324 2.439 0.767 1.00 13.22 N ATOM 653 CA ILE A 40 -10.279 1.846 -0.070 1.00 11.43 C ATOM 654 C ILE A 40 -10.099 0.349 0.222 1.00 42.02 C ATOM 655 O ILE A 40 -9.250 -0.307 -0.365 1.00 4.44 O ATOM 656 CB ILE A 40 -8.964 2.654 0.099 1.00 0.21 C ATOM 657 CG1 ILE A 40 -9.161 4.184 0.058 1.00 53.01 C ATOM 658 CG2 ILE A 40 -7.865 2.303 -0.926 1.00 35.32 C ATOM 659 CD1 ILE A 40 -9.966 4.645 -1.151 1.00 14.21 C ATOM 0 H ILE A 40 -10.958 3.059 1.490 1.00 13.22 H new ATOM 0 HA ILE A 40 -10.580 1.905 -1.116 1.00 11.43 H new ATOM 0 HB ILE A 40 -8.637 2.351 1.094 1.00 0.21 H new ATOM 0 HG12 ILE A 40 -9.667 4.505 0.969 1.00 53.01 H new ATOM 0 HG13 ILE A 40 -8.186 4.671 0.046 1.00 53.01 H new ATOM 0 HG21 ILE A 40 -6.982 2.913 -0.736 1.00 35.32 H new ATOM 0 HG22 ILE A 40 -7.604 1.249 -0.833 1.00 35.32 H new ATOM 0 HG23 ILE A 40 -8.231 2.499 -1.934 1.00 35.32 H new ATOM 0 HD11 ILE A 40 -10.072 5.730 -1.126 1.00 14.21 H new ATOM 0 HD12 ILE A 40 -9.450 4.352 -2.065 1.00 14.21 H new ATOM 0 HD13 ILE A 40 -10.953 4.184 -1.128 1.00 14.21 H new ATOM 671 N ALA A 41 -10.897 -0.215 1.116 1.00 35.10 N ATOM 672 CA ALA A 41 -11.020 -1.647 1.318 1.00 11.32 C ATOM 673 C ALA A 41 -12.320 -2.153 0.711 1.00 63.55 C ATOM 674 O ALA A 41 -12.300 -3.060 -0.121 1.00 0.42 O ATOM 675 CB ALA A 41 -10.880 -1.967 2.806 1.00 0.22 C ATOM 0 H ALA A 41 -11.494 0.329 1.739 1.00 35.10 H new ATOM 0 HA ALA A 41 -10.217 -2.174 0.802 1.00 11.32 H new ATOM 0 HB1 ALA A 41 -10.972 -3.043 2.957 1.00 0.22 H new ATOM 0 HB2 ALA A 41 -9.904 -1.633 3.160 1.00 0.22 H new ATOM 0 HB3 ALA A 41 -11.663 -1.454 3.364 1.00 0.22 H new ATOM 681 N HIS A 42 -13.448 -1.572 1.103 1.00 72.35 N ATOM 682 CA HIS A 42 -14.779 -1.997 0.713 1.00 13.42 C ATOM 683 C HIS A 42 -14.978 -1.883 -0.799 1.00 60.24 C ATOM 684 O HIS A 42 -15.601 -2.781 -1.372 1.00 54.34 O ATOM 685 CB HIS A 42 -15.801 -1.156 1.490 1.00 71.43 C ATOM 686 CG HIS A 42 -17.217 -1.682 1.482 1.00 71.22 C ATOM 687 ND1 HIS A 42 -17.854 -2.226 2.574 1.00 60.53 N ATOM 688 CD2 HIS A 42 -18.144 -1.568 0.478 1.00 22.42 C ATOM 689 CE1 HIS A 42 -19.137 -2.438 2.249 1.00 40.41 C ATOM 690 NE2 HIS A 42 -19.362 -2.054 0.980 1.00 15.21 N ATOM 0 H HIS A 42 -13.457 -0.763 1.724 1.00 72.35 H new ATOM 0 HA HIS A 42 -14.919 -3.050 0.959 1.00 13.42 H new ATOM 0 HB2 HIS A 42 -15.468 -1.076 2.525 1.00 71.43 H new ATOM 0 HB3 HIS A 42 -15.804 -0.147 1.077 1.00 71.43 H new ATOM 0 HD2 HIS A 42 -17.970 -1.177 -0.514 1.00 22.42 H new ATOM 0 HE1 HIS A 42 -19.882 -2.856 2.910 1.00 40.41 H new ATOM 0 HE2 HIS A 42 -20.248 -2.106 0.478 1.00 15.21 H new ATOM 698 N ALA A 43 -14.420 -0.856 -1.462 1.00 61.31 N ATOM 699 CA ALA A 43 -14.524 -0.708 -2.914 1.00 43.41 C ATOM 700 C ALA A 43 -13.775 -1.811 -3.660 1.00 43.25 C ATOM 701 O ALA A 43 -14.051 -2.070 -4.832 1.00 33.12 O ATOM 702 CB ALA A 43 -13.945 0.643 -3.333 1.00 60.42 C ATOM 0 H ALA A 43 -13.889 -0.114 -1.006 1.00 61.31 H new ATOM 0 HA ALA A 43 -15.581 -0.776 -3.172 1.00 43.41 H new ATOM 0 HB1 ALA A 43 -14.023 0.752 -4.415 1.00 60.42 H new ATOM 0 HB2 ALA A 43 -14.501 1.444 -2.846 1.00 60.42 H new ATOM 0 HB3 ALA A 43 -12.897 0.697 -3.037 1.00 60.42 H new ATOM 708 N LEU A 44 -12.841 -2.471 -2.976 1.00 40.42 N ATOM 709 CA LEU A 44 -11.951 -3.476 -3.518 1.00 72.55 C ATOM 710 C LEU A 44 -12.301 -4.853 -2.940 1.00 4.44 C ATOM 711 O LEU A 44 -11.550 -5.807 -3.153 1.00 21.51 O ATOM 712 CB LEU A 44 -10.497 -3.101 -3.189 1.00 35.11 C ATOM 713 CG LEU A 44 -10.049 -1.648 -3.457 1.00 54.13 C ATOM 714 CD1 LEU A 44 -8.583 -1.485 -3.046 1.00 15.40 C ATOM 715 CD2 LEU A 44 -10.214 -1.203 -4.916 1.00 73.35 C ATOM 0 H LEU A 44 -12.684 -2.305 -1.982 1.00 40.42 H new ATOM 0 HA LEU A 44 -12.066 -3.521 -4.601 1.00 72.55 H new ATOM 0 HB2 LEU A 44 -10.327 -3.314 -2.134 1.00 35.11 H new ATOM 0 HB3 LEU A 44 -9.844 -3.763 -3.757 1.00 35.11 H new ATOM 0 HG LEU A 44 -10.703 -1.011 -2.862 1.00 54.13 H new ATOM 0 HD11 LEU A 44 -8.264 -0.460 -3.234 1.00 15.40 H new ATOM 0 HD12 LEU A 44 -8.476 -1.709 -1.985 1.00 15.40 H new ATOM 0 HD13 LEU A 44 -7.964 -2.170 -3.626 1.00 15.40 H new ATOM 0 HD21 LEU A 44 -9.878 -0.172 -5.022 1.00 73.35 H new ATOM 0 HD22 LEU A 44 -9.618 -1.847 -5.563 1.00 73.35 H new ATOM 0 HD23 LEU A 44 -11.264 -1.273 -5.201 1.00 73.35 H new ATOM 727 N LYS A 45 -13.402 -4.957 -2.175 1.00 42.14 N ATOM 728 CA LYS A 45 -13.842 -6.120 -1.399 1.00 33.13 C ATOM 729 C LYS A 45 -12.865 -6.568 -0.299 1.00 53.32 C ATOM 730 O LYS A 45 -13.151 -7.546 0.390 1.00 73.44 O ATOM 731 CB LYS A 45 -14.211 -7.259 -2.370 1.00 35.30 C ATOM 732 CG LYS A 45 -15.567 -7.011 -3.045 1.00 11.41 C ATOM 733 CD LYS A 45 -15.896 -8.058 -4.116 1.00 20.30 C ATOM 734 CE LYS A 45 -16.344 -9.410 -3.543 1.00 12.34 C ATOM 735 NZ LYS A 45 -16.790 -10.333 -4.611 1.00 44.42 N ATOM 0 H LYS A 45 -14.049 -4.175 -2.079 1.00 42.14 H new ATOM 0 HA LYS A 45 -14.725 -5.820 -0.835 1.00 33.13 H new ATOM 0 HB2 LYS A 45 -13.437 -7.353 -3.132 1.00 35.30 H new ATOM 0 HB3 LYS A 45 -14.242 -8.204 -1.828 1.00 35.30 H new ATOM 0 HG2 LYS A 45 -16.351 -7.013 -2.288 1.00 11.41 H new ATOM 0 HG3 LYS A 45 -15.566 -6.020 -3.500 1.00 11.41 H new ATOM 0 HD2 LYS A 45 -16.683 -7.669 -4.762 1.00 20.30 H new ATOM 0 HD3 LYS A 45 -15.017 -8.212 -4.742 1.00 20.30 H new ATOM 0 HE2 LYS A 45 -15.521 -9.863 -2.990 1.00 12.34 H new ATOM 0 HE3 LYS A 45 -17.156 -9.254 -2.833 1.00 12.34 H new ATOM 0 HZ1 LYS A 45 -17.085 -11.236 -4.188 1.00 44.42 H new ATOM 0 HZ2 LYS A 45 -17.592 -9.911 -5.122 1.00 44.42 H new ATOM 0 HZ3 LYS A 45 -16.007 -10.501 -5.274 1.00 44.42 H new ATOM 749 N LEU A 46 -11.736 -5.885 -0.112 1.00 32.30 N ATOM 750 CA LEU A 46 -10.674 -6.285 0.804 1.00 51.14 C ATOM 751 C LEU A 46 -11.078 -6.066 2.264 1.00 21.34 C ATOM 752 O LEU A 46 -12.074 -5.407 2.587 1.00 44.03 O ATOM 753 CB LEU A 46 -9.378 -5.510 0.475 1.00 42.44 C ATOM 754 CG LEU A 46 -8.659 -5.989 -0.802 1.00 43.04 C ATOM 755 CD1 LEU A 46 -7.510 -5.033 -1.133 1.00 42.21 C ATOM 756 CD2 LEU A 46 -8.079 -7.403 -0.652 1.00 21.32 C ATOM 0 H LEU A 46 -11.532 -5.017 -0.607 1.00 32.30 H new ATOM 0 HA LEU A 46 -10.496 -7.352 0.673 1.00 51.14 H new ATOM 0 HB2 LEU A 46 -9.618 -4.452 0.367 1.00 42.44 H new ATOM 0 HB3 LEU A 46 -8.693 -5.597 1.318 1.00 42.44 H new ATOM 0 HG LEU A 46 -9.402 -6.005 -1.599 1.00 43.04 H new ATOM 0 HD11 LEU A 46 -7.003 -5.373 -2.036 1.00 42.21 H new ATOM 0 HD12 LEU A 46 -7.906 -4.030 -1.295 1.00 42.21 H new ATOM 0 HD13 LEU A 46 -6.802 -5.014 -0.304 1.00 42.21 H new ATOM 0 HD21 LEU A 46 -7.583 -7.693 -1.578 1.00 21.32 H new ATOM 0 HD22 LEU A 46 -7.357 -7.416 0.165 1.00 21.32 H new ATOM 0 HD23 LEU A 46 -8.884 -8.105 -0.436 1.00 21.32 H new ATOM 768 N SER A 47 -10.245 -6.587 3.166 1.00 75.34 N ATOM 769 CA SER A 47 -10.236 -6.221 4.575 1.00 54.15 C ATOM 770 C SER A 47 -9.360 -4.976 4.729 1.00 20.14 C ATOM 771 O SER A 47 -8.349 -4.855 4.034 1.00 12.41 O ATOM 772 CB SER A 47 -9.673 -7.403 5.368 1.00 53.33 C ATOM 773 OG SER A 47 -10.618 -8.459 5.346 1.00 11.02 O ATOM 0 H SER A 47 -9.545 -7.290 2.928 1.00 75.34 H new ATOM 0 HA SER A 47 -11.235 -5.996 4.948 1.00 54.15 H new ATOM 0 HB2 SER A 47 -8.729 -7.733 4.935 1.00 53.33 H new ATOM 0 HB3 SER A 47 -9.465 -7.104 6.395 1.00 53.33 H new ATOM 0 HG SER A 47 -10.267 -9.223 5.850 1.00 11.02 H new ATOM 779 N GLU A 48 -9.686 -4.086 5.671 1.00 14.41 N ATOM 780 CA GLU A 48 -8.913 -2.881 5.983 1.00 41.13 C ATOM 781 C GLU A 48 -7.436 -3.217 6.144 1.00 41.04 C ATOM 782 O GLU A 48 -6.560 -2.535 5.614 1.00 24.13 O ATOM 783 CB GLU A 48 -9.348 -2.290 7.327 1.00 35.22 C ATOM 784 CG GLU A 48 -10.595 -1.412 7.353 1.00 31.12 C ATOM 785 CD GLU A 48 -10.796 -1.014 8.817 1.00 52.34 C ATOM 786 OE1 GLU A 48 -9.993 -0.197 9.331 1.00 4.33 O ATOM 787 OE2 GLU A 48 -11.640 -1.650 9.485 1.00 62.41 O ATOM 0 H GLU A 48 -10.517 -4.187 6.253 1.00 14.41 H new ATOM 0 HA GLU A 48 -9.081 -2.182 5.164 1.00 41.13 H new ATOM 0 HB2 GLU A 48 -9.507 -3.117 8.019 1.00 35.22 H new ATOM 0 HB3 GLU A 48 -8.517 -1.702 7.718 1.00 35.22 H new ATOM 0 HG2 GLU A 48 -10.466 -0.532 6.723 1.00 31.12 H new ATOM 0 HG3 GLU A 48 -11.462 -1.953 6.972 1.00 31.12 H new ATOM 794 N VAL A 49 -7.170 -4.261 6.923 1.00 71.33 N ATOM 795 CA VAL A 49 -5.833 -4.662 7.300 1.00 4.12 C ATOM 796 C VAL A 49 -5.014 -5.003 6.054 1.00 24.22 C ATOM 797 O VAL A 49 -3.860 -4.592 5.978 1.00 55.14 O ATOM 798 CB VAL A 49 -5.937 -5.806 8.318 1.00 71.41 C ATOM 799 CG1 VAL A 49 -4.571 -6.399 8.644 1.00 34.41 C ATOM 800 CG2 VAL A 49 -6.581 -5.320 9.621 1.00 53.35 C ATOM 0 H VAL A 49 -7.898 -4.859 7.314 1.00 71.33 H new ATOM 0 HA VAL A 49 -5.295 -3.848 7.785 1.00 4.12 H new ATOM 0 HB VAL A 49 -6.558 -6.576 7.860 1.00 71.41 H new ATOM 0 HG11 VAL A 49 -4.688 -7.205 9.368 1.00 34.41 H new ATOM 0 HG12 VAL A 49 -4.118 -6.791 7.734 1.00 34.41 H new ATOM 0 HG13 VAL A 49 -3.929 -5.625 9.064 1.00 34.41 H new ATOM 0 HG21 VAL A 49 -6.644 -6.148 10.327 1.00 53.35 H new ATOM 0 HG22 VAL A 49 -5.975 -4.522 10.051 1.00 53.35 H new ATOM 0 HG23 VAL A 49 -7.583 -4.943 9.413 1.00 53.35 H new ATOM 810 N GLN A 50 -5.599 -5.670 5.052 1.00 22.11 N ATOM 811 CA GLN A 50 -4.909 -6.010 3.814 1.00 20.24 C ATOM 812 C GLN A 50 -4.399 -4.727 3.156 1.00 43.12 C ATOM 813 O GLN A 50 -3.218 -4.625 2.828 1.00 14.40 O ATOM 814 CB GLN A 50 -5.869 -6.747 2.852 1.00 73.23 C ATOM 815 CG GLN A 50 -6.479 -8.056 3.387 1.00 43.44 C ATOM 816 CD GLN A 50 -5.543 -9.264 3.396 1.00 35.21 C ATOM 817 OE1 GLN A 50 -5.955 -10.367 3.741 1.00 44.21 O ATOM 818 NE2 GLN A 50 -4.289 -9.116 3.021 1.00 22.31 N ATOM 0 H GLN A 50 -6.568 -5.988 5.083 1.00 22.11 H new ATOM 0 HA GLN A 50 -4.069 -6.667 4.038 1.00 20.24 H new ATOM 0 HB2 GLN A 50 -6.682 -6.070 2.591 1.00 73.23 H new ATOM 0 HB3 GLN A 50 -5.330 -6.969 1.931 1.00 73.23 H new ATOM 0 HG2 GLN A 50 -6.830 -7.883 4.404 1.00 43.44 H new ATOM 0 HG3 GLN A 50 -7.354 -8.301 2.785 1.00 43.44 H new ATOM 0 HE21 GLN A 50 -3.947 -8.199 2.734 1.00 22.31 H new ATOM 0 HE22 GLN A 50 -3.660 -9.919 3.017 1.00 22.31 H new ATOM 827 N VAL A 51 -5.288 -3.749 2.984 1.00 0.11 N ATOM 828 CA VAL A 51 -5.021 -2.468 2.342 1.00 3.11 C ATOM 829 C VAL A 51 -3.896 -1.762 3.098 1.00 53.11 C ATOM 830 O VAL A 51 -2.867 -1.414 2.520 1.00 13.00 O ATOM 831 CB VAL A 51 -6.333 -1.658 2.315 1.00 0.04 C ATOM 832 CG1 VAL A 51 -6.165 -0.295 1.646 1.00 24.44 C ATOM 833 CG2 VAL A 51 -7.427 -2.441 1.587 1.00 51.21 C ATOM 0 H VAL A 51 -6.253 -3.834 3.302 1.00 0.11 H new ATOM 0 HA VAL A 51 -4.687 -2.590 1.312 1.00 3.11 H new ATOM 0 HB VAL A 51 -6.618 -1.490 3.354 1.00 0.04 H new ATOM 0 HG11 VAL A 51 -7.118 0.234 1.654 1.00 24.44 H new ATOM 0 HG12 VAL A 51 -5.422 0.288 2.190 1.00 24.44 H new ATOM 0 HG13 VAL A 51 -5.835 -0.433 0.616 1.00 24.44 H new ATOM 0 HG21 VAL A 51 -8.347 -1.856 1.576 1.00 51.21 H new ATOM 0 HG22 VAL A 51 -7.112 -2.640 0.563 1.00 51.21 H new ATOM 0 HG23 VAL A 51 -7.603 -3.385 2.103 1.00 51.21 H new ATOM 843 N LYS A 52 -4.037 -1.629 4.419 1.00 53.45 N ATOM 844 CA LYS A 52 -3.038 -1.009 5.281 1.00 0.31 C ATOM 845 C LYS A 52 -1.687 -1.723 5.188 1.00 42.05 C ATOM 846 O LYS A 52 -0.646 -1.064 5.271 1.00 71.31 O ATOM 847 CB LYS A 52 -3.615 -0.952 6.705 1.00 71.02 C ATOM 848 CG LYS A 52 -2.578 -0.681 7.802 1.00 43.45 C ATOM 849 CD LYS A 52 -3.250 -0.263 9.119 1.00 54.14 C ATOM 850 CE LYS A 52 -2.713 -1.082 10.294 1.00 74.04 C ATOM 851 NZ LYS A 52 -3.435 -0.778 11.542 1.00 14.10 N ATOM 0 H LYS A 52 -4.862 -1.955 4.923 1.00 53.45 H new ATOM 0 HA LYS A 52 -2.826 0.009 4.954 1.00 0.31 H new ATOM 0 HB2 LYS A 52 -4.377 -0.174 6.743 1.00 71.02 H new ATOM 0 HB3 LYS A 52 -4.113 -1.897 6.919 1.00 71.02 H new ATOM 0 HG2 LYS A 52 -1.978 -1.576 7.966 1.00 43.45 H new ATOM 0 HG3 LYS A 52 -1.897 0.104 7.474 1.00 43.45 H new ATOM 0 HD2 LYS A 52 -3.074 0.797 9.300 1.00 54.14 H new ATOM 0 HD3 LYS A 52 -4.329 -0.399 9.040 1.00 54.14 H new ATOM 0 HE2 LYS A 52 -2.805 -2.145 10.070 1.00 74.04 H new ATOM 0 HE3 LYS A 52 -1.651 -0.875 10.428 1.00 74.04 H new ATOM 0 HZ1 LYS A 52 -3.045 -1.351 12.317 1.00 14.10 H new ATOM 0 HZ2 LYS A 52 -3.327 0.231 11.769 1.00 14.10 H new ATOM 0 HZ3 LYS A 52 -4.444 -0.999 11.422 1.00 14.10 H new ATOM 865 N ILE A 53 -1.651 -3.049 5.050 1.00 33.20 N ATOM 866 CA ILE A 53 -0.393 -3.771 4.897 1.00 44.42 C ATOM 867 C ILE A 53 0.201 -3.492 3.516 1.00 74.41 C ATOM 868 O ILE A 53 1.421 -3.392 3.409 1.00 42.25 O ATOM 869 CB ILE A 53 -0.556 -5.282 5.190 1.00 63.05 C ATOM 870 CG1 ILE A 53 -0.915 -5.509 6.676 1.00 35.30 C ATOM 871 CG2 ILE A 53 0.759 -6.041 4.906 1.00 55.53 C ATOM 872 CD1 ILE A 53 -1.459 -6.911 6.979 1.00 11.41 C ATOM 0 H ILE A 53 -2.480 -3.643 5.041 1.00 33.20 H new ATOM 0 HA ILE A 53 0.315 -3.406 5.641 1.00 44.42 H new ATOM 0 HB ILE A 53 -1.352 -5.653 4.544 1.00 63.05 H new ATOM 0 HG12 ILE A 53 -0.027 -5.336 7.284 1.00 35.30 H new ATOM 0 HG13 ILE A 53 -1.657 -4.770 6.977 1.00 35.30 H new ATOM 0 HG21 ILE A 53 0.621 -7.101 5.119 1.00 55.53 H new ATOM 0 HG22 ILE A 53 1.033 -5.914 3.859 1.00 55.53 H new ATOM 0 HG23 ILE A 53 1.552 -5.644 5.540 1.00 55.53 H new ATOM 0 HD11 ILE A 53 -1.687 -6.991 8.042 1.00 11.41 H new ATOM 0 HD12 ILE A 53 -2.366 -7.082 6.399 1.00 11.41 H new ATOM 0 HD13 ILE A 53 -0.711 -7.657 6.711 1.00 11.41 H new ATOM 884 N TRP A 54 -0.588 -3.349 2.457 1.00 54.03 N ATOM 885 CA TRP A 54 -0.026 -3.009 1.159 1.00 2.34 C ATOM 886 C TRP A 54 0.581 -1.606 1.206 1.00 72.24 C ATOM 887 O TRP A 54 1.769 -1.454 0.919 1.00 63.35 O ATOM 888 CB TRP A 54 -1.089 -3.153 0.077 1.00 23.40 C ATOM 889 CG TRP A 54 -0.522 -3.226 -1.302 1.00 41.22 C ATOM 890 CD1 TRP A 54 -0.349 -4.366 -2.005 1.00 74.43 C ATOM 891 CD2 TRP A 54 -0.048 -2.141 -2.157 1.00 40.14 C ATOM 892 NE1 TRP A 54 0.217 -4.065 -3.228 1.00 35.22 N ATOM 893 CE2 TRP A 54 0.432 -2.709 -3.372 1.00 31.21 C ATOM 894 CE3 TRP A 54 0.006 -0.734 -2.046 1.00 72.55 C ATOM 895 CZ2 TRP A 54 0.971 -1.925 -4.403 1.00 63.14 C ATOM 896 CZ3 TRP A 54 0.537 0.063 -3.077 1.00 63.51 C ATOM 897 CH2 TRP A 54 1.031 -0.531 -4.250 1.00 71.11 C ATOM 0 H TRP A 54 -1.602 -3.461 2.471 1.00 54.03 H new ATOM 0 HA TRP A 54 0.780 -3.700 0.909 1.00 2.34 H new ATOM 0 HB2 TRP A 54 -1.674 -4.052 0.270 1.00 23.40 H new ATOM 0 HB3 TRP A 54 -1.775 -2.308 0.136 1.00 23.40 H new ATOM 0 HD1 TRP A 54 -0.612 -5.357 -1.664 1.00 74.43 H new ATOM 0 HE1 TRP A 54 0.448 -4.760 -3.938 1.00 35.22 H new ATOM 0 HE3 TRP A 54 -0.368 -0.260 -1.151 1.00 72.55 H new ATOM 0 HZ2 TRP A 54 1.337 -2.390 -5.307 1.00 63.14 H new ATOM 0 HZ3 TRP A 54 0.565 1.137 -2.966 1.00 63.51 H new ATOM 0 HH2 TRP A 54 1.455 0.082 -5.031 1.00 71.11 H new ATOM 908 N PHE A 55 -0.188 -0.601 1.643 1.00 64.55 N ATOM 909 CA PHE A 55 0.261 0.790 1.714 1.00 34.21 C ATOM 910 C PHE A 55 1.590 0.914 2.460 1.00 0.20 C ATOM 911 O PHE A 55 2.472 1.659 2.022 1.00 53.04 O ATOM 912 CB PHE A 55 -0.802 1.675 2.389 1.00 60.35 C ATOM 913 CG PHE A 55 -1.818 2.292 1.450 1.00 55.23 C ATOM 914 CD1 PHE A 55 -1.482 3.442 0.710 1.00 55.15 C ATOM 915 CD2 PHE A 55 -3.120 1.770 1.363 1.00 75.52 C ATOM 916 CE1 PHE A 55 -2.440 4.050 -0.119 1.00 13.34 C ATOM 917 CE2 PHE A 55 -4.077 2.382 0.536 1.00 62.51 C ATOM 918 CZ PHE A 55 -3.735 3.515 -0.211 1.00 52.32 C ATOM 0 H PHE A 55 -1.148 -0.735 1.960 1.00 64.55 H new ATOM 0 HA PHE A 55 0.411 1.133 0.690 1.00 34.21 H new ATOM 0 HB2 PHE A 55 -1.332 1.077 3.130 1.00 60.35 H new ATOM 0 HB3 PHE A 55 -0.296 2.476 2.928 1.00 60.35 H new ATOM 0 HD1 PHE A 55 -0.487 3.857 0.780 1.00 55.15 H new ATOM 0 HD2 PHE A 55 -3.386 0.894 1.935 1.00 75.52 H new ATOM 0 HE1 PHE A 55 -2.180 4.931 -0.687 1.00 13.34 H new ATOM 0 HE2 PHE A 55 -5.077 1.978 0.477 1.00 62.51 H new ATOM 0 HZ PHE A 55 -4.466 3.977 -0.857 1.00 52.32 H new ATOM 928 N GLN A 56 1.756 0.223 3.593 1.00 73.44 N ATOM 929 CA GLN A 56 2.997 0.319 4.355 1.00 51.55 C ATOM 930 C GLN A 56 4.178 -0.367 3.673 1.00 0.43 C ATOM 931 O GLN A 56 5.324 0.067 3.827 1.00 31.00 O ATOM 932 CB GLN A 56 2.814 -0.195 5.773 1.00 32.43 C ATOM 933 CG GLN A 56 2.610 -1.685 5.902 1.00 11.34 C ATOM 934 CD GLN A 56 2.195 -2.056 7.314 1.00 24.32 C ATOM 935 OE1 GLN A 56 3.039 -2.320 8.166 1.00 72.01 O ATOM 936 NE2 GLN A 56 0.906 -2.039 7.591 1.00 51.53 N ATOM 0 H GLN A 56 1.055 -0.399 3.995 1.00 73.44 H new ATOM 0 HA GLN A 56 3.242 1.380 4.399 1.00 51.55 H new ATOM 0 HB2 GLN A 56 3.689 0.087 6.359 1.00 32.43 H new ATOM 0 HB3 GLN A 56 1.957 0.311 6.217 1.00 32.43 H new ATOM 0 HG2 GLN A 56 1.847 -2.014 5.196 1.00 11.34 H new ATOM 0 HG3 GLN A 56 3.531 -2.206 5.641 1.00 11.34 H new ATOM 0 HE21 GLN A 56 0.230 -1.816 6.860 1.00 51.53 H new ATOM 0 HE22 GLN A 56 0.585 -2.249 8.536 1.00 51.53 H new ATOM 945 N ASN A 57 3.915 -1.463 2.967 1.00 44.21 N ATOM 946 CA ASN A 57 4.942 -2.260 2.326 1.00 15.00 C ATOM 947 C ASN A 57 5.405 -1.607 1.028 1.00 0.22 C ATOM 948 O ASN A 57 6.554 -1.793 0.614 1.00 15.23 O ATOM 949 CB ASN A 57 4.401 -3.681 2.144 1.00 13.20 C ATOM 950 CG ASN A 57 4.680 -4.435 3.441 1.00 21.20 C ATOM 951 OD1 ASN A 57 5.801 -4.868 3.673 1.00 75.04 O ATOM 952 ND2 ASN A 57 3.734 -4.555 4.355 1.00 40.35 N ATOM 0 H ASN A 57 2.971 -1.822 2.826 1.00 44.21 H new ATOM 0 HA ASN A 57 5.835 -2.319 2.948 1.00 15.00 H new ATOM 0 HB2 ASN A 57 3.332 -3.662 1.931 1.00 13.20 H new ATOM 0 HB3 ASN A 57 4.885 -4.173 1.300 1.00 13.20 H new ATOM 0 HD21 ASN A 57 3.940 -5.006 5.246 1.00 40.35 H new ATOM 0 HD22 ASN A 57 2.797 -4.197 4.169 1.00 40.35 H new ATOM 959 N GLU A 58 4.558 -0.776 0.426 1.00 34.34 N ATOM 960 CA GLU A 58 4.942 0.087 -0.682 1.00 62.35 C ATOM 961 C GLU A 58 5.791 1.240 -0.117 1.00 44.05 C ATOM 962 O GLU A 58 6.848 1.563 -0.659 1.00 11.32 O ATOM 963 CB GLU A 58 3.676 0.580 -1.401 1.00 71.43 C ATOM 964 CG GLU A 58 3.984 1.365 -2.685 1.00 62.51 C ATOM 965 CD GLU A 58 4.735 0.558 -3.743 1.00 43.22 C ATOM 966 OE1 GLU A 58 4.443 -0.642 -3.959 1.00 55.25 O ATOM 967 OE2 GLU A 58 5.642 1.121 -4.397 1.00 51.24 O ATOM 0 H GLU A 58 3.579 -0.684 0.697 1.00 34.34 H new ATOM 0 HA GLU A 58 5.541 -0.446 -1.420 1.00 62.35 H new ATOM 0 HB2 GLU A 58 3.047 -0.276 -1.647 1.00 71.43 H new ATOM 0 HB3 GLU A 58 3.103 1.213 -0.723 1.00 71.43 H new ATOM 0 HG2 GLU A 58 3.048 1.723 -3.113 1.00 62.51 H new ATOM 0 HG3 GLU A 58 4.574 2.245 -2.428 1.00 62.51 H new ATOM 974 N ARG A 59 5.409 1.802 1.042 1.00 20.43 N ATOM 975 CA ARG A 59 6.135 2.882 1.736 1.00 53.31 C ATOM 976 C ARG A 59 7.561 2.518 2.144 1.00 72.13 C ATOM 977 O ARG A 59 8.296 3.409 2.572 1.00 35.21 O ATOM 978 CB ARG A 59 5.335 3.386 2.960 1.00 14.41 C ATOM 979 CG ARG A 59 4.737 4.802 2.796 1.00 3.14 C ATOM 980 CD ARG A 59 5.329 5.842 3.752 1.00 32.04 C ATOM 981 NE ARG A 59 6.730 6.137 3.442 1.00 74.33 N ATOM 982 CZ ARG A 59 7.202 6.899 2.450 1.00 74.32 C ATOM 983 NH1 ARG A 59 6.403 7.456 1.541 1.00 11.02 N ATOM 984 NH2 ARG A 59 8.511 7.099 2.407 1.00 55.33 N ATOM 0 H ARG A 59 4.565 1.511 1.536 1.00 20.43 H new ATOM 0 HA ARG A 59 6.229 3.684 1.004 1.00 53.31 H new ATOM 0 HB2 ARG A 59 4.526 2.685 3.163 1.00 14.41 H new ATOM 0 HB3 ARG A 59 5.988 3.380 3.833 1.00 14.41 H new ATOM 0 HG2 ARG A 59 4.894 5.135 1.770 1.00 3.14 H new ATOM 0 HG3 ARG A 59 3.660 4.751 2.953 1.00 3.14 H new ATOM 0 HD2 ARG A 59 4.744 6.760 3.696 1.00 32.04 H new ATOM 0 HD3 ARG A 59 5.253 5.477 4.776 1.00 32.04 H new ATOM 0 HE ARG A 59 7.426 5.712 4.054 1.00 74.33 H new ATOM 0 HH11 ARG A 59 5.395 7.307 1.588 1.00 11.02 H new ATOM 0 HH12 ARG A 59 6.799 8.032 0.798 1.00 11.02 H new ATOM 0 HH21 ARG A 59 9.115 6.678 3.113 1.00 55.33 H new ATOM 0 HH22 ARG A 59 8.915 7.674 1.668 1.00 55.33 H new ATOM 998 N ALA A 60 7.978 1.262 2.004 1.00 75.22 N ATOM 999 CA ALA A 60 9.374 0.874 2.081 1.00 33.24 C ATOM 1000 C ALA A 60 9.959 0.662 0.687 1.00 61.31 C ATOM 1001 O ALA A 60 10.992 1.259 0.392 1.00 0.11 O ATOM 1002 CB ALA A 60 9.541 -0.364 2.951 1.00 53.15 C ATOM 0 H ALA A 60 7.345 0.481 1.832 1.00 75.22 H new ATOM 0 HA ALA A 60 9.930 1.686 2.549 1.00 33.24 H new ATOM 0 HB1 ALA A 60 10.595 -0.638 2.995 1.00 53.15 H new ATOM 0 HB2 ALA A 60 9.178 -0.153 3.957 1.00 53.15 H new ATOM 0 HB3 ALA A 60 8.970 -1.188 2.524 1.00 53.15 H new ATOM 1008 N LYS A 61 9.327 -0.134 -0.183 1.00 35.52 N ATOM 1009 CA LYS A 61 9.931 -0.493 -1.472 1.00 2.10 C ATOM 1010 C LYS A 61 10.083 0.711 -2.381 1.00 40.12 C ATOM 1011 O LYS A 61 10.912 0.689 -3.290 1.00 55.11 O ATOM 1012 CB LYS A 61 9.128 -1.617 -2.152 1.00 3.33 C ATOM 1013 CG LYS A 61 7.995 -1.134 -3.069 1.00 55.23 C ATOM 1014 CD LYS A 61 7.186 -2.314 -3.625 1.00 4.22 C ATOM 1015 CE LYS A 61 7.124 -2.294 -5.155 1.00 31.54 C ATOM 1016 NZ LYS A 61 6.484 -1.092 -5.726 1.00 0.31 N ATOM 0 H LYS A 61 8.405 -0.539 -0.021 1.00 35.52 H new ATOM 0 HA LYS A 61 10.936 -0.866 -1.275 1.00 2.10 H new ATOM 0 HB2 LYS A 61 9.813 -2.231 -2.737 1.00 3.33 H new ATOM 0 HB3 LYS A 61 8.703 -2.259 -1.380 1.00 3.33 H new ATOM 0 HG2 LYS A 61 7.335 -0.467 -2.515 1.00 55.23 H new ATOM 0 HG3 LYS A 61 8.413 -0.556 -3.893 1.00 55.23 H new ATOM 0 HD2 LYS A 61 7.634 -3.250 -3.292 1.00 4.22 H new ATOM 0 HD3 LYS A 61 6.174 -2.283 -3.220 1.00 4.22 H new ATOM 0 HE2 LYS A 61 8.138 -2.372 -5.548 1.00 31.54 H new ATOM 0 HE3 LYS A 61 6.581 -3.176 -5.496 1.00 31.54 H new ATOM 0 HZ1 LYS A 61 6.632 -1.075 -6.755 1.00 0.31 H new ATOM 0 HZ2 LYS A 61 5.464 -1.112 -5.523 1.00 0.31 H new ATOM 0 HZ3 LYS A 61 6.904 -0.240 -5.302 1.00 0.31 H new ATOM 1030 N TRP A 62 9.264 1.740 -2.191 1.00 55.14 N ATOM 1031 CA TRP A 62 9.415 2.956 -2.950 1.00 63.44 C ATOM 1032 C TRP A 62 10.608 3.757 -2.427 1.00 22.12 C ATOM 1033 O TRP A 62 11.275 4.417 -3.212 1.00 73.45 O ATOM 1034 CB TRP A 62 8.105 3.739 -2.955 1.00 23.53 C ATOM 1035 CG TRP A 62 7.933 4.576 -4.182 1.00 3.13 C ATOM 1036 CD1 TRP A 62 7.189 4.219 -5.249 1.00 31.51 C ATOM 1037 CD2 TRP A 62 8.589 5.822 -4.559 1.00 21.20 C ATOM 1038 NE1 TRP A 62 7.346 5.139 -6.263 1.00 12.24 N ATOM 1039 CE2 TRP A 62 8.215 6.148 -5.897 1.00 52.03 C ATOM 1040 CE3 TRP A 62 9.508 6.677 -3.918 1.00 72.55 C ATOM 1041 CZ2 TRP A 62 8.735 7.268 -6.564 1.00 62.12 C ATOM 1042 CZ3 TRP A 62 10.046 7.798 -4.579 1.00 64.52 C ATOM 1043 CH2 TRP A 62 9.659 8.091 -5.898 1.00 52.05 C ATOM 0 H TRP A 62 8.496 1.748 -1.520 1.00 55.14 H new ATOM 0 HA TRP A 62 9.635 2.723 -3.992 1.00 63.44 H new ATOM 0 HB2 TRP A 62 7.271 3.042 -2.877 1.00 23.53 H new ATOM 0 HB3 TRP A 62 8.068 4.381 -2.075 1.00 23.53 H new ATOM 0 HD1 TRP A 62 6.562 3.341 -5.301 1.00 31.51 H new ATOM 0 HE1 TRP A 62 6.880 5.082 -7.168 1.00 12.24 H new ATOM 0 HE3 TRP A 62 9.805 6.469 -2.901 1.00 72.55 H new ATOM 0 HZ2 TRP A 62 8.429 7.494 -7.575 1.00 62.12 H new ATOM 0 HZ3 TRP A 62 10.757 8.433 -4.072 1.00 64.52 H new ATOM 0 HH2 TRP A 62 10.073 8.952 -6.402 1.00 52.05 H new ATOM 1054 N LYS A 63 10.963 3.680 -1.137 1.00 12.14 N ATOM 1055 CA LYS A 63 12.124 4.424 -0.641 1.00 23.10 C ATOM 1056 C LYS A 63 13.418 4.033 -1.360 1.00 64.12 C ATOM 1057 O LYS A 63 14.284 4.898 -1.503 1.00 2.43 O ATOM 1058 CB LYS A 63 12.251 4.332 0.893 1.00 1.24 C ATOM 1059 CG LYS A 63 11.367 5.389 1.586 1.00 62.33 C ATOM 1060 CD LYS A 63 12.066 6.090 2.766 1.00 20.33 C ATOM 1061 CE LYS A 63 13.099 7.086 2.218 1.00 74.24 C ATOM 1062 NZ LYS A 63 13.587 8.057 3.218 1.00 53.51 N ATOM 0 H LYS A 63 10.475 3.124 -0.435 1.00 12.14 H new ATOM 0 HA LYS A 63 11.951 5.474 -0.879 1.00 23.10 H new ATOM 0 HB2 LYS A 63 11.961 3.335 1.226 1.00 1.24 H new ATOM 0 HB3 LYS A 63 13.291 4.475 1.184 1.00 1.24 H new ATOM 0 HG2 LYS A 63 11.067 6.138 0.853 1.00 62.33 H new ATOM 0 HG3 LYS A 63 10.455 4.911 1.945 1.00 62.33 H new ATOM 0 HD2 LYS A 63 11.333 6.610 3.383 1.00 20.33 H new ATOM 0 HD3 LYS A 63 12.555 5.354 3.404 1.00 20.33 H new ATOM 0 HE2 LYS A 63 13.949 6.531 1.821 1.00 74.24 H new ATOM 0 HE3 LYS A 63 12.656 7.631 1.384 1.00 74.24 H new ATOM 0 HZ1 LYS A 63 14.279 8.694 2.774 1.00 53.51 H new ATOM 0 HZ2 LYS A 63 12.787 8.614 3.581 1.00 53.51 H new ATOM 0 HZ3 LYS A 63 14.039 7.548 4.004 1.00 53.51 H new