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 15 THR OG1 : rot 180:sc= -0.412 USER MOD Set 1.2: A 18 GLN : amide:sc= 1.19 K(o=0.78,f=-6.8!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00722 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+ -176:sc= 0.84! (180deg=0.54!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.108 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00166 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.04) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -162:sc= -0.0256 (180deg=-0.303) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0246 K(o=-0.025,f=-0.73) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.39) USER MOD Single : A 57 ASN : amide:sc= -1.18 K(o=-1.2,f=0) 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 189 N ALA A 13 -0.488 -10.973 -2.556 1.00 72.00 N ATOM 190 CA ALA A 13 -1.235 -11.114 -3.796 1.00 32.31 C ATOM 191 C ALA A 13 -2.345 -10.057 -3.872 1.00 11.21 C ATOM 192 O ALA A 13 -3.425 -10.237 -3.311 1.00 74.02 O ATOM 193 CB ALA A 13 -1.796 -12.540 -3.888 1.00 5.11 C ATOM 0 HA ALA A 13 -0.575 -10.950 -4.648 1.00 32.31 H new ATOM 0 HB1 ALA A 13 -2.357 -12.651 -4.816 1.00 5.11 H new ATOM 0 HB2 ALA A 13 -0.974 -13.256 -3.873 1.00 5.11 H new ATOM 0 HB3 ALA A 13 -2.456 -12.727 -3.041 1.00 5.11 H new ATOM 199 N PHE A 14 -2.063 -8.936 -4.532 1.00 54.24 N ATOM 200 CA PHE A 14 -3.030 -7.902 -4.906 1.00 62.31 C ATOM 201 C PHE A 14 -3.125 -7.922 -6.428 1.00 74.44 C ATOM 202 O PHE A 14 -2.095 -7.806 -7.098 1.00 53.54 O ATOM 203 CB PHE A 14 -2.583 -6.511 -4.434 1.00 12.34 C ATOM 204 CG PHE A 14 -2.942 -6.082 -3.020 1.00 22.45 C ATOM 205 CD1 PHE A 14 -2.768 -6.936 -1.916 1.00 71.31 C ATOM 206 CD2 PHE A 14 -3.415 -4.777 -2.799 1.00 33.33 C ATOM 207 CE1 PHE A 14 -3.000 -6.478 -0.609 1.00 62.00 C ATOM 208 CE2 PHE A 14 -3.673 -4.325 -1.494 1.00 32.31 C ATOM 209 CZ PHE A 14 -3.435 -5.161 -0.396 1.00 12.21 C ATOM 0 H PHE A 14 -1.115 -8.712 -4.834 1.00 54.24 H new ATOM 0 HA PHE A 14 -3.992 -8.104 -4.435 1.00 62.31 H new ATOM 0 HB2 PHE A 14 -1.499 -6.459 -4.533 1.00 12.34 H new ATOM 0 HB3 PHE A 14 -3.002 -5.776 -5.121 1.00 12.34 H new ATOM 0 HD1 PHE A 14 -2.452 -7.956 -2.075 1.00 71.31 H new ATOM 0 HD2 PHE A 14 -3.581 -4.117 -3.638 1.00 33.33 H new ATOM 0 HE1 PHE A 14 -2.844 -7.138 0.231 1.00 62.00 H new ATOM 0 HE2 PHE A 14 -4.057 -3.328 -1.337 1.00 32.31 H new ATOM 0 HZ PHE A 14 -3.585 -4.794 0.609 1.00 12.21 H new ATOM 219 N THR A 15 -4.311 -8.122 -6.992 1.00 11.43 N ATOM 220 CA THR A 15 -4.509 -8.068 -8.433 1.00 21.31 C ATOM 221 C THR A 15 -4.436 -6.626 -8.925 1.00 20.14 C ATOM 222 O THR A 15 -4.431 -5.668 -8.154 1.00 4.45 O ATOM 223 CB THR A 15 -5.857 -8.686 -8.820 1.00 73.44 C ATOM 224 OG1 THR A 15 -6.881 -8.096 -8.070 1.00 20.31 O ATOM 225 CG2 THR A 15 -5.883 -10.188 -8.535 1.00 23.34 C ATOM 0 H THR A 15 -5.159 -8.326 -6.463 1.00 11.43 H new ATOM 0 HA THR A 15 -3.715 -8.645 -8.907 1.00 21.31 H new ATOM 0 HB THR A 15 -6.000 -8.514 -9.887 1.00 73.44 H new ATOM 0 HG1 THR A 15 -7.741 -8.493 -8.322 1.00 20.31 H new ATOM 0 HG21 THR A 15 -6.853 -10.596 -8.821 1.00 23.34 H new ATOM 0 HG22 THR A 15 -5.099 -10.681 -9.109 1.00 23.34 H new ATOM 0 HG23 THR A 15 -5.716 -10.359 -7.472 1.00 23.34 H new ATOM 233 N SER A 16 -4.415 -6.466 -10.238 1.00 60.33 N ATOM 234 CA SER A 16 -4.297 -5.204 -10.925 1.00 12.41 C ATOM 235 C SER A 16 -5.362 -4.183 -10.549 1.00 32.44 C ATOM 236 O SER A 16 -5.021 -3.011 -10.407 1.00 51.33 O ATOM 237 CB SER A 16 -4.342 -5.499 -12.407 1.00 11.42 C ATOM 238 OG SER A 16 -5.456 -6.298 -12.762 1.00 60.33 O ATOM 0 H SER A 16 -4.484 -7.256 -10.879 1.00 60.33 H new ATOM 0 HA SER A 16 -3.357 -4.740 -10.627 1.00 12.41 H new ATOM 0 HB2 SER A 16 -4.379 -4.561 -12.961 1.00 11.42 H new ATOM 0 HB3 SER A 16 -3.424 -6.007 -12.702 1.00 11.42 H new ATOM 0 HG SER A 16 -5.446 -6.462 -13.728 1.00 60.33 H new ATOM 244 N GLU A 17 -6.612 -4.615 -10.379 1.00 75.00 N ATOM 245 CA GLU A 17 -7.729 -3.810 -9.950 1.00 54.12 C ATOM 246 C GLU A 17 -7.394 -3.151 -8.617 1.00 35.25 C ATOM 247 O GLU A 17 -7.501 -1.932 -8.465 1.00 74.32 O ATOM 248 CB GLU A 17 -8.921 -4.764 -9.800 1.00 11.12 C ATOM 249 CG GLU A 17 -10.219 -3.995 -9.529 1.00 73.03 C ATOM 250 CD GLU A 17 -11.083 -4.618 -8.422 1.00 60.03 C ATOM 251 OE1 GLU A 17 -11.000 -5.854 -8.230 1.00 73.24 O ATOM 252 OE2 GLU A 17 -11.837 -3.891 -7.740 1.00 73.43 O ATOM 0 H GLU A 17 -6.874 -5.586 -10.548 1.00 75.00 H new ATOM 0 HA GLU A 17 -7.959 -3.019 -10.664 1.00 54.12 H new ATOM 0 HB2 GLU A 17 -9.030 -5.358 -10.707 1.00 11.12 H new ATOM 0 HB3 GLU A 17 -8.731 -5.461 -8.984 1.00 11.12 H new ATOM 0 HG2 GLU A 17 -9.973 -2.970 -9.253 1.00 73.03 H new ATOM 0 HG3 GLU A 17 -10.802 -3.946 -10.449 1.00 73.03 H new ATOM 259 N GLN A 18 -6.962 -3.986 -7.670 1.00 13.34 N ATOM 260 CA GLN A 18 -6.622 -3.603 -6.317 1.00 61.34 C ATOM 261 C GLN A 18 -5.402 -2.684 -6.370 1.00 75.30 C ATOM 262 O GLN A 18 -5.331 -1.700 -5.640 1.00 52.10 O ATOM 263 CB GLN A 18 -6.400 -4.870 -5.454 1.00 2.32 C ATOM 264 CG GLN A 18 -7.472 -5.960 -5.686 1.00 60.00 C ATOM 265 CD GLN A 18 -7.287 -7.223 -4.835 1.00 42.30 C ATOM 266 OE1 GLN A 18 -6.284 -7.923 -4.935 1.00 3.35 O ATOM 267 NE2 GLN A 18 -8.234 -7.590 -3.993 1.00 52.33 N ATOM 0 H GLN A 18 -6.838 -4.984 -7.841 1.00 13.34 H new ATOM 0 HA GLN A 18 -7.433 -3.050 -5.843 1.00 61.34 H new ATOM 0 HB2 GLN A 18 -5.416 -5.284 -5.675 1.00 2.32 H new ATOM 0 HB3 GLN A 18 -6.399 -4.589 -4.401 1.00 2.32 H new ATOM 0 HG2 GLN A 18 -8.454 -5.536 -5.477 1.00 60.00 H new ATOM 0 HG3 GLN A 18 -7.464 -6.242 -6.739 1.00 60.00 H new ATOM 0 HE21 GLN A 18 -9.076 -7.023 -3.894 1.00 52.33 H new ATOM 0 HE22 GLN A 18 -8.124 -8.441 -3.441 1.00 52.33 H new ATOM 276 N LEU A 19 -4.458 -2.958 -7.276 1.00 71.11 N ATOM 277 CA LEU A 19 -3.238 -2.180 -7.398 1.00 21.45 C ATOM 278 C LEU A 19 -3.469 -0.826 -8.083 1.00 21.45 C ATOM 279 O LEU A 19 -2.569 0.013 -8.027 1.00 4.55 O ATOM 280 CB LEU A 19 -2.217 -3.014 -8.188 1.00 12.21 C ATOM 281 CG LEU A 19 -1.606 -4.198 -7.403 1.00 15.53 C ATOM 282 CD1 LEU A 19 -0.782 -5.068 -8.355 1.00 22.41 C ATOM 283 CD2 LEU A 19 -0.713 -3.809 -6.214 1.00 53.31 C ATOM 0 H LEU A 19 -4.526 -3.727 -7.942 1.00 71.11 H new ATOM 0 HA LEU A 19 -2.866 -1.956 -6.398 1.00 21.45 H new ATOM 0 HB2 LEU A 19 -2.700 -3.401 -9.085 1.00 12.21 H new ATOM 0 HB3 LEU A 19 -1.410 -2.359 -8.518 1.00 12.21 H new ATOM 0 HG LEU A 19 -2.460 -4.729 -6.983 1.00 15.53 H new ATOM 0 HD11 LEU A 19 -0.351 -5.903 -7.803 1.00 22.41 H new ATOM 0 HD12 LEU A 19 -1.425 -5.450 -9.147 1.00 22.41 H new ATOM 0 HD13 LEU A 19 0.018 -4.471 -8.793 1.00 22.41 H new ATOM 0 HD21 LEU A 19 -0.335 -4.711 -5.732 1.00 53.31 H new ATOM 0 HD22 LEU A 19 0.125 -3.209 -6.569 1.00 53.31 H new ATOM 0 HD23 LEU A 19 -1.295 -3.231 -5.496 1.00 53.31 H new ATOM 295 N LEU A 20 -4.617 -0.610 -8.733 1.00 12.14 N ATOM 296 CA LEU A 20 -4.914 0.560 -9.550 1.00 12.53 C ATOM 297 C LEU A 20 -5.122 1.736 -8.603 1.00 35.13 C ATOM 298 O LEU A 20 -4.387 2.724 -8.609 1.00 72.30 O ATOM 299 CB LEU A 20 -6.198 0.262 -10.370 1.00 62.12 C ATOM 300 CG LEU A 20 -6.475 1.101 -11.629 1.00 23.04 C ATOM 301 CD1 LEU A 20 -6.087 2.577 -11.513 1.00 3.53 C ATOM 302 CD2 LEU A 20 -5.785 0.443 -12.822 1.00 40.42 C ATOM 0 H LEU A 20 -5.391 -1.273 -8.700 1.00 12.14 H new ATOM 0 HA LEU A 20 -4.107 0.797 -10.244 1.00 12.53 H new ATOM 0 HB2 LEU A 20 -6.164 -0.785 -10.670 1.00 62.12 H new ATOM 0 HB3 LEU A 20 -7.052 0.375 -9.702 1.00 62.12 H new ATOM 0 HG LEU A 20 -7.556 1.116 -11.767 1.00 23.04 H new ATOM 0 HD11 LEU A 20 -6.318 3.089 -12.447 1.00 3.53 H new ATOM 0 HD12 LEU A 20 -6.647 3.037 -10.699 1.00 3.53 H new ATOM 0 HD13 LEU A 20 -5.019 2.658 -11.310 1.00 3.53 H new ATOM 0 HD21 LEU A 20 -5.975 1.030 -13.721 1.00 40.42 H new ATOM 0 HD22 LEU A 20 -4.711 0.395 -12.640 1.00 40.42 H new ATOM 0 HD23 LEU A 20 -6.176 -0.565 -12.958 1.00 40.42 H new ATOM 314 N GLU A 21 -6.144 1.573 -7.771 1.00 71.11 N ATOM 315 CA GLU A 21 -6.750 2.518 -6.851 1.00 15.44 C ATOM 316 C GLU A 21 -5.727 2.957 -5.808 1.00 75.33 C ATOM 317 O GLU A 21 -5.639 4.130 -5.460 1.00 64.04 O ATOM 318 CB GLU A 21 -7.930 1.765 -6.213 1.00 40.21 C ATOM 319 CG GLU A 21 -9.032 1.450 -7.231 1.00 12.41 C ATOM 320 CD GLU A 21 -9.831 2.707 -7.586 1.00 71.10 C ATOM 321 OE1 GLU A 21 -9.461 3.445 -8.524 1.00 22.01 O ATOM 322 OE2 GLU A 21 -10.871 2.962 -6.932 1.00 64.14 O ATOM 0 H GLU A 21 -6.619 0.672 -7.723 1.00 71.11 H new ATOM 0 HA GLU A 21 -7.092 3.427 -7.346 1.00 15.44 H new ATOM 0 HB2 GLU A 21 -7.570 0.836 -5.770 1.00 40.21 H new ATOM 0 HB3 GLU A 21 -8.346 2.364 -5.403 1.00 40.21 H new ATOM 0 HG2 GLU A 21 -8.588 1.031 -8.134 1.00 12.41 H new ATOM 0 HG3 GLU A 21 -9.702 0.693 -6.824 1.00 12.41 H new ATOM 329 N LEU A 22 -4.905 2.008 -5.368 1.00 54.10 N ATOM 330 CA LEU A 22 -3.791 2.196 -4.457 1.00 13.33 C ATOM 331 C LEU A 22 -2.790 3.223 -4.974 1.00 13.52 C ATOM 332 O LEU A 22 -2.262 4.010 -4.186 1.00 24.43 O ATOM 333 CB LEU A 22 -3.123 0.825 -4.270 1.00 32.22 C ATOM 334 CG LEU A 22 -3.560 0.088 -2.995 1.00 71.31 C ATOM 335 CD1 LEU A 22 -5.071 0.092 -2.716 1.00 74.32 C ATOM 336 CD2 LEU A 22 -3.096 -1.364 -3.089 1.00 0.45 C ATOM 0 H LEU A 22 -5.008 1.035 -5.656 1.00 54.10 H new ATOM 0 HA LEU A 22 -4.155 2.587 -3.507 1.00 13.33 H new ATOM 0 HB2 LEU A 22 -3.349 0.201 -5.134 1.00 32.22 H new ATOM 0 HB3 LEU A 22 -2.041 0.959 -4.248 1.00 32.22 H new ATOM 0 HG LEU A 22 -3.101 0.632 -2.170 1.00 71.31 H new ATOM 0 HD11 LEU A 22 -5.272 -0.454 -1.794 1.00 74.32 H new ATOM 0 HD12 LEU A 22 -5.419 1.120 -2.612 1.00 74.32 H new ATOM 0 HD13 LEU A 22 -5.595 -0.387 -3.543 1.00 74.32 H new ATOM 0 HD21 LEU A 22 -3.399 -1.902 -2.190 1.00 0.45 H new ATOM 0 HD22 LEU A 22 -3.547 -1.834 -3.963 1.00 0.45 H new ATOM 0 HD23 LEU A 22 -2.010 -1.394 -3.181 1.00 0.45 H new ATOM 348 N ARG A 23 -2.502 3.219 -6.277 1.00 62.04 N ATOM 349 CA ARG A 23 -1.532 4.134 -6.869 1.00 73.23 C ATOM 350 C ARG A 23 -2.194 5.470 -7.171 1.00 51.12 C ATOM 351 O ARG A 23 -1.531 6.506 -7.097 1.00 1.11 O ATOM 352 CB ARG A 23 -0.957 3.520 -8.150 1.00 42.30 C ATOM 353 CG ARG A 23 -0.050 2.330 -7.840 1.00 72.43 C ATOM 354 CD ARG A 23 0.448 1.658 -9.127 1.00 34.14 C ATOM 355 NE ARG A 23 1.468 2.490 -9.772 1.00 73.42 N ATOM 356 CZ ARG A 23 1.825 2.545 -11.056 1.00 13.22 C ATOM 357 NH1 ARG A 23 1.245 1.779 -11.973 1.00 12.14 N ATOM 358 NH2 ARG A 23 2.796 3.385 -11.388 1.00 63.33 N ATOM 0 H ARG A 23 -2.934 2.583 -6.947 1.00 62.04 H new ATOM 0 HA ARG A 23 -0.718 4.302 -6.163 1.00 73.23 H new ATOM 0 HB2 ARG A 23 -1.772 3.199 -8.799 1.00 42.30 H new ATOM 0 HB3 ARG A 23 -0.393 4.276 -8.696 1.00 42.30 H new ATOM 0 HG2 ARG A 23 0.802 2.664 -7.248 1.00 72.43 H new ATOM 0 HG3 ARG A 23 -0.593 1.604 -7.235 1.00 72.43 H new ATOM 0 HD2 ARG A 23 0.862 0.676 -8.896 1.00 34.14 H new ATOM 0 HD3 ARG A 23 -0.387 1.500 -9.809 1.00 34.14 H new ATOM 0 HE ARG A 23 1.978 3.117 -9.150 1.00 73.42 H new ATOM 0 HH11 ARG A 23 0.507 1.129 -11.702 1.00 12.14 H new ATOM 0 HH12 ARG A 23 1.537 1.841 -12.948 1.00 12.14 H new ATOM 0 HH21 ARG A 23 3.241 3.959 -10.672 1.00 63.33 H new ATOM 0 HH22 ARG A 23 3.098 3.457 -12.360 1.00 63.33 H new ATOM 372 N LYS A 24 -3.501 5.459 -7.457 1.00 40.42 N ATOM 373 CA LYS A 24 -4.272 6.684 -7.594 1.00 22.31 C ATOM 374 C LYS A 24 -4.185 7.440 -6.279 1.00 62.31 C ATOM 375 O LYS A 24 -3.730 8.580 -6.251 1.00 32.04 O ATOM 376 CB LYS A 24 -5.735 6.421 -7.990 1.00 42.32 C ATOM 377 CG LYS A 24 -5.925 5.609 -9.280 1.00 40.22 C ATOM 378 CD LYS A 24 -6.043 6.429 -10.567 1.00 32.01 C ATOM 379 CE LYS A 24 -4.780 7.229 -10.887 1.00 73.33 C ATOM 380 NZ LYS A 24 -4.771 7.662 -12.295 1.00 4.41 N ATOM 0 H LYS A 24 -4.043 4.606 -7.597 1.00 40.42 H new ATOM 0 HA LYS A 24 -3.852 7.280 -8.405 1.00 22.31 H new ATOM 0 HB2 LYS A 24 -6.228 5.895 -7.172 1.00 42.32 H new ATOM 0 HB3 LYS A 24 -6.242 7.379 -8.104 1.00 42.32 H new ATOM 0 HG2 LYS A 24 -5.084 4.923 -9.383 1.00 40.22 H new ATOM 0 HG3 LYS A 24 -6.823 4.999 -9.175 1.00 40.22 H new ATOM 0 HD2 LYS A 24 -6.262 5.759 -11.399 1.00 32.01 H new ATOM 0 HD3 LYS A 24 -6.887 7.113 -10.478 1.00 32.01 H new ATOM 0 HE2 LYS A 24 -4.722 8.100 -10.235 1.00 73.33 H new ATOM 0 HE3 LYS A 24 -3.899 6.620 -10.685 1.00 73.33 H new ATOM 0 HZ1 LYS A 24 -3.904 8.203 -12.486 1.00 4.41 H new ATOM 0 HZ2 LYS A 24 -4.803 6.828 -12.915 1.00 4.41 H new ATOM 0 HZ3 LYS A 24 -5.600 8.262 -12.479 1.00 4.41 H new ATOM 394 N GLU A 25 -4.575 6.798 -5.179 1.00 52.44 N ATOM 395 CA GLU A 25 -4.633 7.435 -3.874 1.00 23.34 C ATOM 396 C GLU A 25 -3.264 7.918 -3.396 1.00 35.23 C ATOM 397 O GLU A 25 -3.203 8.898 -2.656 1.00 55.23 O ATOM 398 CB GLU A 25 -5.244 6.473 -2.844 1.00 14.22 C ATOM 399 CG GLU A 25 -6.700 6.812 -2.532 1.00 20.45 C ATOM 400 CD GLU A 25 -6.800 8.200 -1.897 1.00 53.34 C ATOM 401 OE1 GLU A 25 -6.511 8.360 -0.691 1.00 12.15 O ATOM 402 OE2 GLU A 25 -7.143 9.170 -2.603 1.00 33.22 O ATOM 0 H GLU A 25 -4.860 5.819 -5.173 1.00 52.44 H new ATOM 0 HA GLU A 25 -5.266 8.316 -3.974 1.00 23.34 H new ATOM 0 HB2 GLU A 25 -5.183 5.452 -3.222 1.00 14.22 H new ATOM 0 HB3 GLU A 25 -4.659 6.508 -1.925 1.00 14.22 H new ATOM 0 HG2 GLU A 25 -7.292 6.780 -3.447 1.00 20.45 H new ATOM 0 HG3 GLU A 25 -7.117 6.065 -1.857 1.00 20.45 H new ATOM 409 N PHE A 26 -2.174 7.281 -3.832 1.00 71.34 N ATOM 410 CA PHE A 26 -0.822 7.688 -3.473 1.00 44.13 C ATOM 411 C PHE A 26 -0.492 9.112 -3.950 1.00 61.04 C ATOM 412 O PHE A 26 0.343 9.784 -3.335 1.00 53.14 O ATOM 413 CB PHE A 26 0.183 6.677 -4.042 1.00 13.35 C ATOM 414 CG PHE A 26 1.551 6.804 -3.409 1.00 54.23 C ATOM 415 CD1 PHE A 26 1.796 6.198 -2.167 1.00 62.41 C ATOM 416 CD2 PHE A 26 2.558 7.569 -4.024 1.00 31.01 C ATOM 417 CE1 PHE A 26 3.049 6.340 -1.556 1.00 4.20 C ATOM 418 CE2 PHE A 26 3.819 7.702 -3.418 1.00 53.44 C ATOM 419 CZ PHE A 26 4.066 7.082 -2.183 1.00 24.24 C ATOM 0 H PHE A 26 -2.209 6.467 -4.445 1.00 71.34 H new ATOM 0 HA PHE A 26 -0.753 7.702 -2.385 1.00 44.13 H new ATOM 0 HB2 PHE A 26 -0.194 5.666 -3.885 1.00 13.35 H new ATOM 0 HB3 PHE A 26 0.269 6.822 -5.119 1.00 13.35 H new ATOM 0 HD1 PHE A 26 1.020 5.623 -1.683 1.00 62.41 H new ATOM 0 HD2 PHE A 26 2.361 8.057 -4.967 1.00 31.01 H new ATOM 0 HE1 PHE A 26 3.235 5.877 -0.598 1.00 4.20 H new ATOM 0 HE2 PHE A 26 4.595 8.279 -3.900 1.00 53.44 H new ATOM 0 HZ PHE A 26 5.035 7.175 -1.715 1.00 24.24 H new ATOM 429 N HIS A 27 -1.135 9.561 -5.035 1.00 33.14 N ATOM 430 CA HIS A 27 -0.937 10.864 -5.661 1.00 1.42 C ATOM 431 C HIS A 27 -2.164 11.770 -5.503 1.00 20.22 C ATOM 432 O HIS A 27 -2.040 12.997 -5.524 1.00 20.34 O ATOM 433 CB HIS A 27 -0.566 10.666 -7.139 1.00 75.12 C ATOM 434 CG HIS A 27 0.851 11.068 -7.436 1.00 75.33 C ATOM 435 ND1 HIS A 27 1.218 12.212 -8.095 1.00 1.53 N ATOM 436 CD2 HIS A 27 1.990 10.391 -7.101 1.00 21.44 C ATOM 437 CE1 HIS A 27 2.553 12.224 -8.182 1.00 35.23 C ATOM 438 NE2 HIS A 27 3.079 11.158 -7.541 1.00 1.20 N ATOM 0 H HIS A 27 -1.836 8.999 -5.517 1.00 33.14 H new ATOM 0 HA HIS A 27 -0.117 11.373 -5.154 1.00 1.42 H new ATOM 0 HB2 HIS A 27 -0.707 9.619 -7.409 1.00 75.12 H new ATOM 0 HB3 HIS A 27 -1.244 11.250 -7.762 1.00 75.12 H new ATOM 0 HD2 HIS A 27 2.042 9.440 -6.591 1.00 21.44 H new ATOM 0 HE1 HIS A 27 3.130 12.981 -8.693 1.00 35.23 H new ATOM 0 HE2 HIS A 27 4.069 10.952 -7.404 1.00 1.20 H new ATOM 446 N CYS A 28 -3.350 11.195 -5.304 1.00 63.02 N ATOM 447 CA CYS A 28 -4.557 11.945 -5.018 1.00 41.42 C ATOM 448 C CYS A 28 -4.506 12.489 -3.584 1.00 42.51 C ATOM 449 O CYS A 28 -4.868 13.649 -3.357 1.00 41.24 O ATOM 450 CB CYS A 28 -5.779 11.047 -5.259 1.00 31.05 C ATOM 451 SG CYS A 28 -7.237 12.043 -5.673 1.00 4.51 S ATOM 0 H CYS A 28 -3.493 10.186 -5.339 1.00 63.02 H new ATOM 0 HA CYS A 28 -4.637 12.804 -5.684 1.00 41.42 H new ATOM 0 HB2 CYS A 28 -5.569 10.348 -6.068 1.00 31.05 H new ATOM 0 HB3 CYS A 28 -5.980 10.452 -4.368 1.00 31.05 H new ATOM 0 HG CYS A 28 -8.255 11.260 -5.874 1.00 4.51 H new ATOM 457 N LYS A 29 -4.056 11.688 -2.615 1.00 31.01 N ATOM 458 CA LYS A 29 -4.067 12.013 -1.192 1.00 13.35 C ATOM 459 C LYS A 29 -2.718 11.628 -0.582 1.00 61.23 C ATOM 460 O LYS A 29 -1.812 11.167 -1.277 1.00 63.01 O ATOM 461 CB LYS A 29 -5.258 11.282 -0.536 1.00 21.12 C ATOM 462 CG LYS A 29 -5.953 12.075 0.579 1.00 12.11 C ATOM 463 CD LYS A 29 -7.253 11.409 1.072 1.00 42.14 C ATOM 464 CE LYS A 29 -8.407 11.559 0.064 1.00 4.41 C ATOM 465 NZ LYS A 29 -8.682 10.331 -0.704 1.00 32.24 N ATOM 0 H LYS A 29 -3.662 10.767 -2.808 1.00 31.01 H new ATOM 0 HA LYS A 29 -4.200 13.081 -1.022 1.00 13.35 H new ATOM 0 HB2 LYS A 29 -5.991 11.044 -1.307 1.00 21.12 H new ATOM 0 HB3 LYS A 29 -4.906 10.335 -0.127 1.00 21.12 H new ATOM 0 HG2 LYS A 29 -5.268 12.187 1.419 1.00 12.11 H new ATOM 0 HG3 LYS A 29 -6.180 13.078 0.217 1.00 12.11 H new ATOM 0 HD2 LYS A 29 -7.069 10.350 1.255 1.00 42.14 H new ATOM 0 HD3 LYS A 29 -7.546 11.851 2.024 1.00 42.14 H new ATOM 0 HE2 LYS A 29 -9.310 11.853 0.599 1.00 4.41 H new ATOM 0 HE3 LYS A 29 -8.170 12.366 -0.629 1.00 4.41 H new ATOM 0 HZ1 LYS A 29 -9.422 10.521 -1.409 1.00 32.24 H new ATOM 0 HZ2 LYS A 29 -7.814 10.022 -1.187 1.00 32.24 H new ATOM 0 HZ3 LYS A 29 -9.003 9.582 -0.058 1.00 32.24 H new ATOM 479 N LYS A 30 -2.573 11.850 0.724 1.00 33.15 N ATOM 480 CA LYS A 30 -1.329 11.657 1.475 1.00 1.21 C ATOM 481 C LYS A 30 -1.489 10.696 2.655 1.00 20.42 C ATOM 482 O LYS A 30 -0.491 10.268 3.237 1.00 2.30 O ATOM 483 CB LYS A 30 -0.785 13.020 1.943 1.00 15.52 C ATOM 484 CG LYS A 30 -1.788 13.840 2.776 1.00 15.44 C ATOM 485 CD LYS A 30 -2.567 14.909 1.990 1.00 62.01 C ATOM 486 CE LYS A 30 -3.181 15.939 2.947 1.00 33.22 C ATOM 487 NZ LYS A 30 -3.940 16.982 2.228 1.00 34.10 N ATOM 0 H LYS A 30 -3.341 12.180 1.309 1.00 33.15 H new ATOM 0 HA LYS A 30 -0.610 11.192 0.801 1.00 1.21 H new ATOM 0 HB2 LYS A 30 0.116 12.857 2.535 1.00 15.52 H new ATOM 0 HB3 LYS A 30 -0.492 13.602 1.070 1.00 15.52 H new ATOM 0 HG2 LYS A 30 -2.502 13.155 3.234 1.00 15.44 H new ATOM 0 HG3 LYS A 30 -1.249 14.329 3.588 1.00 15.44 H new ATOM 0 HD2 LYS A 30 -1.901 15.409 1.287 1.00 62.01 H new ATOM 0 HD3 LYS A 30 -3.354 14.436 1.402 1.00 62.01 H new ATOM 0 HE2 LYS A 30 -3.841 15.431 3.651 1.00 33.22 H new ATOM 0 HE3 LYS A 30 -2.389 16.406 3.533 1.00 33.22 H new ATOM 0 HZ1 LYS A 30 -4.337 17.656 2.913 1.00 34.10 H new ATOM 0 HZ2 LYS A 30 -3.306 17.485 1.575 1.00 34.10 H new ATOM 0 HZ3 LYS A 30 -4.712 16.540 1.689 1.00 34.10 H new ATOM 501 N TYR A 31 -2.721 10.372 3.050 1.00 63.32 N ATOM 502 CA TYR A 31 -3.038 9.338 4.020 1.00 63.30 C ATOM 503 C TYR A 31 -4.480 8.899 3.792 1.00 53.20 C ATOM 504 O TYR A 31 -5.218 9.562 3.055 1.00 11.45 O ATOM 505 CB TYR A 31 -2.813 9.815 5.467 1.00 52.42 C ATOM 506 CG TYR A 31 -3.451 11.143 5.806 1.00 31.01 C ATOM 507 CD1 TYR A 31 -4.766 11.201 6.303 1.00 50.41 C ATOM 508 CD2 TYR A 31 -2.715 12.327 5.622 1.00 12.44 C ATOM 509 CE1 TYR A 31 -5.353 12.443 6.591 1.00 3.32 C ATOM 510 CE2 TYR A 31 -3.309 13.573 5.875 1.00 43.40 C ATOM 511 CZ TYR A 31 -4.628 13.631 6.368 1.00 44.31 C ATOM 512 OH TYR A 31 -5.193 14.832 6.640 1.00 13.33 O ATOM 0 H TYR A 31 -3.550 10.842 2.687 1.00 63.32 H new ATOM 0 HA TYR A 31 -2.366 8.491 3.879 1.00 63.30 H new ATOM 0 HB2 TYR A 31 -3.201 9.058 6.148 1.00 52.42 H new ATOM 0 HB3 TYR A 31 -1.741 9.887 5.648 1.00 52.42 H new ATOM 0 HD1 TYR A 31 -5.324 10.290 6.463 1.00 50.41 H new ATOM 0 HD2 TYR A 31 -1.690 12.277 5.285 1.00 12.44 H new ATOM 0 HE1 TYR A 31 -6.358 12.488 6.983 1.00 3.32 H new ATOM 0 HE2 TYR A 31 -2.758 14.484 5.693 1.00 43.40 H new ATOM 0 HH TYR A 31 -4.557 15.548 6.431 1.00 13.33 H new ATOM 522 N LEU A 32 -4.893 7.792 4.413 1.00 41.23 N ATOM 523 CA LEU A 32 -6.268 7.307 4.375 1.00 74.41 C ATOM 524 C LEU A 32 -6.868 7.503 5.760 1.00 43.51 C ATOM 525 O LEU A 32 -6.444 6.836 6.709 1.00 53.33 O ATOM 526 CB LEU A 32 -6.358 5.823 3.971 1.00 73.42 C ATOM 527 CG LEU A 32 -5.922 5.456 2.543 1.00 2.21 C ATOM 528 CD1 LEU A 32 -6.069 3.939 2.372 1.00 4.14 C ATOM 529 CD2 LEU A 32 -6.750 6.133 1.449 1.00 55.11 C ATOM 0 H LEU A 32 -4.270 7.201 4.964 1.00 41.23 H new ATOM 0 HA LEU A 32 -6.817 7.869 3.620 1.00 74.41 H new ATOM 0 HB2 LEU A 32 -5.751 5.246 4.668 1.00 73.42 H new ATOM 0 HB3 LEU A 32 -7.390 5.499 4.103 1.00 73.42 H new ATOM 0 HG LEU A 32 -4.894 5.800 2.429 1.00 2.21 H new ATOM 0 HD11 LEU A 32 -5.765 3.655 1.365 1.00 4.14 H new ATOM 0 HD12 LEU A 32 -5.438 3.428 3.099 1.00 4.14 H new ATOM 0 HD13 LEU A 32 -7.109 3.654 2.531 1.00 4.14 H new ATOM 0 HD21 LEU A 32 -6.382 5.824 0.471 1.00 55.11 H new ATOM 0 HD22 LEU A 32 -7.796 5.842 1.552 1.00 55.11 H new ATOM 0 HD23 LEU A 32 -6.663 7.215 1.544 1.00 55.11 H new ATOM 541 N SER A 33 -7.844 8.403 5.854 1.00 22.05 N ATOM 542 CA SER A 33 -8.766 8.557 6.974 1.00 53.21 C ATOM 543 C SER A 33 -9.421 7.217 7.302 1.00 74.02 C ATOM 544 O SER A 33 -9.492 6.361 6.428 1.00 70.23 O ATOM 545 CB SER A 33 -9.862 9.542 6.548 1.00 73.14 C ATOM 546 OG SER A 33 -9.372 10.540 5.672 1.00 43.52 O ATOM 0 H SER A 33 -8.021 9.079 5.111 1.00 22.05 H new ATOM 0 HA SER A 33 -8.227 8.917 7.850 1.00 53.21 H new ATOM 0 HB2 SER A 33 -10.669 8.996 6.059 1.00 73.14 H new ATOM 0 HB3 SER A 33 -10.287 10.015 7.433 1.00 73.14 H new ATOM 0 HG SER A 33 -10.102 11.145 5.424 1.00 43.52 H new ATOM 552 N LEU A 34 -10.014 7.047 8.487 1.00 62.23 N ATOM 553 CA LEU A 34 -10.629 5.779 8.902 1.00 5.33 C ATOM 554 C LEU A 34 -11.646 5.287 7.876 1.00 52.32 C ATOM 555 O LEU A 34 -11.710 4.095 7.576 1.00 23.12 O ATOM 556 CB LEU A 34 -11.330 5.982 10.256 1.00 22.13 C ATOM 557 CG LEU A 34 -10.458 5.694 11.490 1.00 51.23 C ATOM 558 CD1 LEU A 34 -10.287 4.186 11.696 1.00 2.35 C ATOM 559 CD2 LEU A 34 -9.092 6.390 11.451 1.00 2.11 C ATOM 0 H LEU A 34 -10.082 7.785 9.188 1.00 62.23 H new ATOM 0 HA LEU A 34 -9.843 5.028 8.985 1.00 5.33 H new ATOM 0 HB2 LEU A 34 -11.685 7.011 10.313 1.00 22.13 H new ATOM 0 HB3 LEU A 34 -12.209 5.339 10.293 1.00 22.13 H new ATOM 0 HG LEU A 34 -10.993 6.116 12.341 1.00 51.23 H new ATOM 0 HD11 LEU A 34 -9.667 4.007 12.574 1.00 2.35 H new ATOM 0 HD12 LEU A 34 -11.264 3.726 11.842 1.00 2.35 H new ATOM 0 HD13 LEU A 34 -9.808 3.751 10.819 1.00 2.35 H new ATOM 0 HD21 LEU A 34 -8.531 6.142 12.352 1.00 2.11 H new ATOM 0 HD22 LEU A 34 -8.537 6.054 10.575 1.00 2.11 H new ATOM 0 HD23 LEU A 34 -9.235 7.469 11.398 1.00 2.11 H new ATOM 571 N THR A 35 -12.432 6.218 7.345 1.00 74.03 N ATOM 572 CA THR A 35 -13.475 5.980 6.370 1.00 10.34 C ATOM 573 C THR A 35 -12.895 5.705 4.973 1.00 11.31 C ATOM 574 O THR A 35 -13.443 4.892 4.231 1.00 54.54 O ATOM 575 CB THR A 35 -14.365 7.230 6.380 1.00 10.25 C ATOM 576 OG1 THR A 35 -14.605 7.679 7.706 1.00 44.54 O ATOM 577 CG2 THR A 35 -15.706 6.993 5.692 1.00 64.24 C ATOM 0 H THR A 35 -12.350 7.203 7.599 1.00 74.03 H new ATOM 0 HA THR A 35 -14.051 5.090 6.624 1.00 10.34 H new ATOM 0 HB THR A 35 -13.819 7.993 5.825 1.00 10.25 H new ATOM 0 HG1 THR A 35 -15.173 8.477 7.683 1.00 44.54 H new ATOM 0 HG21 THR A 35 -16.299 7.907 5.726 1.00 64.24 H new ATOM 0 HG22 THR A 35 -15.537 6.708 4.654 1.00 64.24 H new ATOM 0 HG23 THR A 35 -16.242 6.194 6.205 1.00 64.24 H new ATOM 585 N GLU A 36 -11.785 6.342 4.590 1.00 41.14 N ATOM 586 CA GLU A 36 -11.074 6.067 3.338 1.00 63.04 C ATOM 587 C GLU A 36 -10.497 4.655 3.396 1.00 1.13 C ATOM 588 O GLU A 36 -10.684 3.845 2.497 1.00 53.44 O ATOM 589 CB GLU A 36 -9.937 7.079 3.132 1.00 1.53 C ATOM 590 CG GLU A 36 -10.387 8.528 2.967 1.00 44.50 C ATOM 591 CD GLU A 36 -11.134 8.728 1.656 1.00 2.33 C ATOM 592 OE1 GLU A 36 -10.481 8.769 0.588 1.00 11.13 O ATOM 593 OE2 GLU A 36 -12.367 8.903 1.712 1.00 11.55 O ATOM 0 H GLU A 36 -11.348 7.075 5.150 1.00 41.14 H new ATOM 0 HA GLU A 36 -11.771 6.153 2.504 1.00 63.04 H new ATOM 0 HB2 GLU A 36 -9.259 7.019 3.983 1.00 1.53 H new ATOM 0 HB3 GLU A 36 -9.367 6.788 2.249 1.00 1.53 H new ATOM 0 HG2 GLU A 36 -11.030 8.809 3.801 1.00 44.50 H new ATOM 0 HG3 GLU A 36 -9.519 9.187 2.998 1.00 44.50 H new ATOM 600 N ARG A 37 -9.839 4.347 4.510 1.00 2.54 N ATOM 601 CA ARG A 37 -9.215 3.072 4.835 1.00 62.40 C ATOM 602 C ARG A 37 -10.239 1.956 5.035 1.00 44.42 C ATOM 603 O ARG A 37 -9.864 0.792 5.188 1.00 22.03 O ATOM 604 CB ARG A 37 -8.380 3.291 6.098 1.00 10.22 C ATOM 605 CG ARG A 37 -6.986 2.661 6.033 1.00 44.50 C ATOM 606 CD ARG A 37 -6.221 3.015 7.315 1.00 33.05 C ATOM 607 NE ARG A 37 -4.766 2.844 7.183 1.00 23.45 N ATOM 608 CZ ARG A 37 -3.852 3.810 6.993 1.00 65.30 C ATOM 609 NH1 ARG A 37 -4.180 5.079 6.791 1.00 24.02 N ATOM 610 NH2 ARG A 37 -2.562 3.503 7.008 1.00 74.43 N ATOM 0 H ARG A 37 -9.721 5.029 5.259 1.00 2.54 H new ATOM 0 HA ARG A 37 -8.589 2.746 4.005 1.00 62.40 H new ATOM 0 HB2 ARG A 37 -8.277 4.362 6.273 1.00 10.22 H new ATOM 0 HB3 ARG A 37 -8.916 2.878 6.953 1.00 10.22 H new ATOM 0 HG2 ARG A 37 -7.066 1.579 5.928 1.00 44.50 H new ATOM 0 HG3 ARG A 37 -6.447 3.027 5.159 1.00 44.50 H new ATOM 0 HD2 ARG A 37 -6.436 4.048 7.586 1.00 33.05 H new ATOM 0 HD3 ARG A 37 -6.582 2.389 8.131 1.00 33.05 H new ATOM 0 HE ARG A 37 -4.413 1.889 7.242 1.00 23.45 H new ATOM 0 HH11 ARG A 37 -5.162 5.356 6.775 1.00 24.02 H new ATOM 0 HH12 ARG A 37 -3.451 5.778 6.651 1.00 24.02 H new ATOM 0 HH21 ARG A 37 -2.269 2.538 7.163 1.00 74.43 H new ATOM 0 HH22 ARG A 37 -1.863 4.232 6.864 1.00 74.43 H new ATOM 624 N SER A 38 -11.511 2.319 5.072 1.00 42.23 N ATOM 625 CA SER A 38 -12.640 1.418 4.937 1.00 74.30 C ATOM 626 C SER A 38 -13.023 1.247 3.458 1.00 53.11 C ATOM 627 O SER A 38 -13.047 0.113 2.983 1.00 13.35 O ATOM 628 CB SER A 38 -13.802 1.922 5.790 1.00 13.55 C ATOM 629 OG SER A 38 -14.603 0.841 6.217 1.00 70.02 O ATOM 0 H SER A 38 -11.795 3.290 5.202 1.00 42.23 H new ATOM 0 HA SER A 38 -12.367 0.428 5.303 1.00 74.30 H new ATOM 0 HB2 SER A 38 -13.419 2.463 6.655 1.00 13.55 H new ATOM 0 HB3 SER A 38 -14.405 2.625 5.216 1.00 13.55 H new ATOM 0 HG SER A 38 -15.343 1.178 6.764 1.00 70.02 H new ATOM 635 N GLN A 39 -13.297 2.332 2.717 1.00 51.34 N ATOM 636 CA GLN A 39 -13.687 2.291 1.307 1.00 52.52 C ATOM 637 C GLN A 39 -12.686 1.470 0.495 1.00 71.43 C ATOM 638 O GLN A 39 -13.056 0.460 -0.095 1.00 53.24 O ATOM 639 CB GLN A 39 -13.793 3.724 0.745 1.00 2.22 C ATOM 640 CG GLN A 39 -14.972 4.533 1.306 1.00 73.13 C ATOM 641 CD GLN A 39 -14.801 6.032 1.032 1.00 2.25 C ATOM 642 OE1 GLN A 39 -15.232 6.572 0.014 1.00 44.10 O ATOM 643 NE2 GLN A 39 -14.144 6.726 1.947 1.00 32.42 N ATOM 0 H GLN A 39 -13.251 3.279 3.093 1.00 51.34 H new ATOM 0 HA GLN A 39 -14.663 1.811 1.229 1.00 52.52 H new ATOM 0 HB2 GLN A 39 -12.866 4.256 0.960 1.00 2.22 H new ATOM 0 HB3 GLN A 39 -13.886 3.671 -0.340 1.00 2.22 H new ATOM 0 HG2 GLN A 39 -15.902 4.183 0.857 1.00 73.13 H new ATOM 0 HG3 GLN A 39 -15.053 4.365 2.380 1.00 73.13 H new ATOM 0 HE21 GLN A 39 -13.794 6.262 2.785 1.00 32.42 H new ATOM 0 HE22 GLN A 39 -13.988 7.725 1.814 1.00 32.42 H new ATOM 652 N ILE A 40 -11.408 1.845 0.519 1.00 12.55 N ATOM 653 CA ILE A 40 -10.351 1.243 -0.298 1.00 63.04 C ATOM 654 C ILE A 40 -9.990 -0.172 0.195 1.00 1.53 C ATOM 655 O ILE A 40 -9.169 -0.865 -0.398 1.00 73.34 O ATOM 656 CB ILE A 40 -9.158 2.240 -0.326 1.00 22.34 C ATOM 657 CG1 ILE A 40 -9.577 3.672 -0.741 1.00 52.34 C ATOM 658 CG2 ILE A 40 -7.987 1.809 -1.233 1.00 55.41 C ATOM 659 CD1 ILE A 40 -10.454 3.704 -1.991 1.00 75.42 C ATOM 0 H ILE A 40 -11.069 2.595 1.122 1.00 12.55 H new ATOM 0 HA ILE A 40 -10.685 1.083 -1.323 1.00 63.04 H new ATOM 0 HB ILE A 40 -8.814 2.235 0.708 1.00 22.34 H new ATOM 0 HG12 ILE A 40 -10.114 4.140 0.084 1.00 52.34 H new ATOM 0 HG13 ILE A 40 -8.682 4.269 -0.918 1.00 52.34 H new ATOM 0 HG21 ILE A 40 -7.199 2.562 -1.193 1.00 55.41 H new ATOM 0 HG22 ILE A 40 -7.593 0.853 -0.889 1.00 55.41 H new ATOM 0 HG23 ILE A 40 -8.340 1.708 -2.259 1.00 55.41 H new ATOM 0 HD11 ILE A 40 -10.712 4.736 -2.228 1.00 75.42 H new ATOM 0 HD12 ILE A 40 -9.911 3.265 -2.828 1.00 75.42 H new ATOM 0 HD13 ILE A 40 -11.365 3.134 -1.811 1.00 75.42 H new ATOM 671 N ALA A 41 -10.605 -0.626 1.285 1.00 13.51 N ATOM 672 CA ALA A 41 -10.612 -2.028 1.680 1.00 42.21 C ATOM 673 C ALA A 41 -11.808 -2.726 1.032 1.00 62.20 C ATOM 674 O ALA A 41 -11.618 -3.636 0.225 1.00 22.42 O ATOM 675 CB ALA A 41 -10.601 -2.160 3.210 1.00 64.14 C ATOM 0 H ALA A 41 -11.118 -0.020 1.925 1.00 13.51 H new ATOM 0 HA ALA A 41 -9.707 -2.522 1.326 1.00 42.21 H new ATOM 0 HB1 ALA A 41 -10.606 -3.215 3.484 1.00 64.14 H new ATOM 0 HB2 ALA A 41 -9.705 -1.686 3.610 1.00 64.14 H new ATOM 0 HB3 ALA A 41 -11.484 -1.673 3.624 1.00 64.14 H new ATOM 681 N HIS A 42 -13.034 -2.316 1.374 1.00 23.15 N ATOM 682 CA HIS A 42 -14.237 -3.053 1.001 1.00 33.15 C ATOM 683 C HIS A 42 -14.472 -3.038 -0.513 1.00 34.12 C ATOM 684 O HIS A 42 -14.903 -4.050 -1.073 1.00 25.14 O ATOM 685 CB HIS A 42 -15.451 -2.494 1.757 1.00 31.21 C ATOM 686 CG HIS A 42 -16.698 -3.312 1.521 1.00 54.24 C ATOM 687 ND1 HIS A 42 -16.932 -4.590 1.975 1.00 65.01 N ATOM 688 CD2 HIS A 42 -17.767 -2.950 0.748 1.00 43.10 C ATOM 689 CE1 HIS A 42 -18.115 -4.990 1.487 1.00 51.54 C ATOM 690 NE2 HIS A 42 -18.671 -4.023 0.729 1.00 3.32 N ATOM 0 H HIS A 42 -13.216 -1.470 1.913 1.00 23.15 H new ATOM 0 HA HIS A 42 -14.095 -4.096 1.286 1.00 33.15 H new ATOM 0 HB2 HIS A 42 -15.232 -2.469 2.824 1.00 31.21 H new ATOM 0 HB3 HIS A 42 -15.629 -1.465 1.444 1.00 31.21 H new ATOM 0 HD2 HIS A 42 -17.893 -2.005 0.241 1.00 43.10 H new ATOM 0 HE1 HIS A 42 -18.562 -5.955 1.675 1.00 51.54 H new ATOM 0 HE2 HIS A 42 -19.566 -4.063 0.241 1.00 3.32 H new ATOM 698 N ALA A 43 -14.161 -1.925 -1.185 1.00 34.13 N ATOM 699 CA ALA A 43 -14.306 -1.791 -2.630 1.00 22.12 C ATOM 700 C ALA A 43 -13.417 -2.786 -3.378 1.00 62.00 C ATOM 701 O ALA A 43 -13.747 -3.196 -4.483 1.00 43.54 O ATOM 702 CB ALA A 43 -13.917 -0.374 -3.047 1.00 2.52 C ATOM 0 H ALA A 43 -13.798 -1.086 -0.733 1.00 34.13 H new ATOM 0 HA ALA A 43 -15.346 -1.997 -2.884 1.00 22.12 H new ATOM 0 HB1 ALA A 43 -14.024 -0.270 -4.127 1.00 2.52 H new ATOM 0 HB2 ALA A 43 -14.567 0.344 -2.547 1.00 2.52 H new ATOM 0 HB3 ALA A 43 -12.882 -0.183 -2.765 1.00 2.52 H new ATOM 708 N LEU A 44 -12.312 -3.206 -2.757 1.00 34.01 N ATOM 709 CA LEU A 44 -11.287 -4.046 -3.347 1.00 71.11 C ATOM 710 C LEU A 44 -11.312 -5.424 -2.686 1.00 54.21 C ATOM 711 O LEU A 44 -10.382 -6.200 -2.888 1.00 62.12 O ATOM 712 CB LEU A 44 -9.914 -3.358 -3.208 1.00 73.43 C ATOM 713 CG LEU A 44 -9.801 -2.005 -3.942 1.00 31.05 C ATOM 714 CD1 LEU A 44 -8.409 -1.408 -3.719 1.00 21.21 C ATOM 715 CD2 LEU A 44 -10.057 -2.130 -5.445 1.00 21.03 C ATOM 0 H LEU A 44 -12.106 -2.955 -1.790 1.00 34.01 H new ATOM 0 HA LEU A 44 -11.479 -4.188 -4.411 1.00 71.11 H new ATOM 0 HB2 LEU A 44 -9.705 -3.202 -2.150 1.00 73.43 H new ATOM 0 HB3 LEU A 44 -9.145 -4.030 -3.589 1.00 73.43 H new ATOM 0 HG LEU A 44 -10.569 -1.352 -3.527 1.00 31.05 H new ATOM 0 HD11 LEU A 44 -8.335 -0.453 -4.239 1.00 21.21 H new ATOM 0 HD12 LEU A 44 -8.246 -1.254 -2.652 1.00 21.21 H new ATOM 0 HD13 LEU A 44 -7.654 -2.092 -4.106 1.00 21.21 H new ATOM 0 HD21 LEU A 44 -9.965 -1.150 -5.913 1.00 21.03 H new ATOM 0 HD22 LEU A 44 -9.327 -2.811 -5.883 1.00 21.03 H new ATOM 0 HD23 LEU A 44 -11.062 -2.519 -5.612 1.00 21.03 H new ATOM 727 N LYS A 45 -12.355 -5.742 -1.901 1.00 23.12 N ATOM 728 CA LYS A 45 -12.521 -6.999 -1.167 1.00 72.23 C ATOM 729 C LYS A 45 -11.344 -7.339 -0.245 1.00 10.12 C ATOM 730 O LYS A 45 -11.158 -8.507 0.109 1.00 50.54 O ATOM 731 CB LYS A 45 -12.821 -8.135 -2.161 1.00 71.20 C ATOM 732 CG LYS A 45 -14.267 -8.119 -2.650 1.00 74.23 C ATOM 733 CD LYS A 45 -14.530 -9.382 -3.485 1.00 21.04 C ATOM 734 CE LYS A 45 -16.022 -9.585 -3.742 1.00 34.24 C ATOM 735 NZ LYS A 45 -16.754 -9.881 -2.493 1.00 53.12 N ATOM 0 H LYS A 45 -13.135 -5.101 -1.757 1.00 23.12 H new ATOM 0 HA LYS A 45 -13.368 -6.873 -0.493 1.00 72.23 H new ATOM 0 HB2 LYS A 45 -12.151 -8.051 -3.017 1.00 71.20 H new ATOM 0 HB3 LYS A 45 -12.612 -9.093 -1.686 1.00 71.20 H new ATOM 0 HG2 LYS A 45 -14.950 -8.080 -1.802 1.00 74.23 H new ATOM 0 HG3 LYS A 45 -14.451 -7.227 -3.249 1.00 74.23 H new ATOM 0 HD2 LYS A 45 -14.003 -9.306 -4.436 1.00 21.04 H new ATOM 0 HD3 LYS A 45 -14.128 -10.252 -2.966 1.00 21.04 H new ATOM 0 HE2 LYS A 45 -16.437 -8.689 -4.204 1.00 34.24 H new ATOM 0 HE3 LYS A 45 -16.162 -10.403 -4.449 1.00 34.24 H new ATOM 0 HZ1 LYS A 45 -17.675 -10.306 -2.723 1.00 53.12 H new ATOM 0 HZ2 LYS A 45 -16.200 -10.545 -1.915 1.00 53.12 H new ATOM 0 HZ3 LYS A 45 -16.903 -9.000 -1.961 1.00 53.12 H new ATOM 749 N LEU A 46 -10.549 -6.362 0.185 1.00 51.41 N ATOM 750 CA LEU A 46 -9.388 -6.604 1.034 1.00 51.34 C ATOM 751 C LEU A 46 -9.728 -6.308 2.491 1.00 14.23 C ATOM 752 O LEU A 46 -10.707 -5.626 2.808 1.00 3.22 O ATOM 753 CB LEU A 46 -8.197 -5.789 0.504 1.00 12.14 C ATOM 754 CG LEU A 46 -7.500 -6.539 -0.652 1.00 12.33 C ATOM 755 CD1 LEU A 46 -6.781 -5.549 -1.558 1.00 52.34 C ATOM 756 CD2 LEU A 46 -6.491 -7.576 -0.130 1.00 50.41 C ATOM 0 H LEU A 46 -10.693 -5.379 -0.047 1.00 51.41 H new ATOM 0 HA LEU A 46 -9.100 -7.655 1.000 1.00 51.34 H new ATOM 0 HB2 LEU A 46 -8.541 -4.814 0.158 1.00 12.14 H new ATOM 0 HB3 LEU A 46 -7.485 -5.608 1.309 1.00 12.14 H new ATOM 0 HG LEU A 46 -8.272 -7.065 -1.214 1.00 12.33 H new ATOM 0 HD11 LEU A 46 -6.293 -6.087 -2.370 1.00 52.34 H new ATOM 0 HD12 LEU A 46 -7.502 -4.844 -1.972 1.00 52.34 H new ATOM 0 HD13 LEU A 46 -6.033 -5.005 -0.981 1.00 52.34 H new ATOM 0 HD21 LEU A 46 -6.021 -8.083 -0.973 1.00 50.41 H new ATOM 0 HD22 LEU A 46 -5.727 -7.074 0.463 1.00 50.41 H new ATOM 0 HD23 LEU A 46 -7.009 -8.307 0.490 1.00 50.41 H new ATOM 768 N SER A 47 -8.903 -6.825 3.404 1.00 24.42 N ATOM 769 CA SER A 47 -9.003 -6.450 4.805 1.00 62.34 C ATOM 770 C SER A 47 -8.404 -5.056 4.909 1.00 33.23 C ATOM 771 O SER A 47 -7.416 -4.746 4.243 1.00 64.02 O ATOM 772 CB SER A 47 -8.223 -7.437 5.684 1.00 1.15 C ATOM 773 OG SER A 47 -8.328 -7.170 7.072 1.00 12.53 O ATOM 0 H SER A 47 -8.166 -7.499 3.195 1.00 24.42 H new ATOM 0 HA SER A 47 -10.037 -6.467 5.149 1.00 62.34 H new ATOM 0 HB2 SER A 47 -8.584 -8.447 5.489 1.00 1.15 H new ATOM 0 HB3 SER A 47 -7.172 -7.413 5.397 1.00 1.15 H new ATOM 0 HG SER A 47 -7.811 -7.835 7.573 1.00 12.53 H new ATOM 779 N GLU A 48 -8.917 -4.277 5.852 1.00 32.15 N ATOM 780 CA GLU A 48 -8.371 -2.995 6.274 1.00 33.32 C ATOM 781 C GLU A 48 -6.862 -3.083 6.521 1.00 31.11 C ATOM 782 O GLU A 48 -6.103 -2.166 6.198 1.00 22.32 O ATOM 783 CB GLU A 48 -9.063 -2.611 7.585 1.00 72.42 C ATOM 784 CG GLU A 48 -10.538 -2.219 7.425 1.00 62.43 C ATOM 785 CD GLU A 48 -11.035 -1.610 8.733 1.00 53.44 C ATOM 786 OE1 GLU A 48 -11.224 -2.339 9.732 1.00 51.33 O ATOM 787 OE2 GLU A 48 -11.073 -0.362 8.845 1.00 43.34 O ATOM 0 H GLU A 48 -9.761 -4.533 6.365 1.00 32.15 H new ATOM 0 HA GLU A 48 -8.541 -2.256 5.491 1.00 33.32 H new ATOM 0 HB2 GLU A 48 -8.994 -3.449 8.278 1.00 72.42 H new ATOM 0 HB3 GLU A 48 -8.524 -1.778 8.037 1.00 72.42 H new ATOM 0 HG2 GLU A 48 -10.651 -1.504 6.610 1.00 62.43 H new ATOM 0 HG3 GLU A 48 -11.134 -3.094 7.167 1.00 62.43 H new ATOM 794 N VAL A 49 -6.426 -4.205 7.098 1.00 50.44 N ATOM 795 CA VAL A 49 -5.048 -4.404 7.505 1.00 62.41 C ATOM 796 C VAL A 49 -4.148 -4.503 6.276 1.00 23.44 C ATOM 797 O VAL A 49 -3.056 -3.944 6.258 1.00 72.44 O ATOM 798 CB VAL A 49 -4.985 -5.666 8.384 1.00 45.23 C ATOM 799 CG1 VAL A 49 -3.554 -6.028 8.794 1.00 41.44 C ATOM 800 CG2 VAL A 49 -5.844 -5.492 9.644 1.00 45.10 C ATOM 0 H VAL A 49 -7.030 -5.003 7.294 1.00 50.44 H new ATOM 0 HA VAL A 49 -4.686 -3.557 8.088 1.00 62.41 H new ATOM 0 HB VAL A 49 -5.376 -6.483 7.777 1.00 45.23 H new ATOM 0 HG11 VAL A 49 -3.569 -6.925 9.412 1.00 41.44 H new ATOM 0 HG12 VAL A 49 -2.955 -6.212 7.902 1.00 41.44 H new ATOM 0 HG13 VAL A 49 -3.118 -5.205 9.360 1.00 41.44 H new ATOM 0 HG21 VAL A 49 -5.786 -6.395 10.252 1.00 45.10 H new ATOM 0 HG22 VAL A 49 -5.477 -4.643 10.220 1.00 45.10 H new ATOM 0 HG23 VAL A 49 -6.880 -5.315 9.356 1.00 45.10 H new ATOM 810 N GLN A 50 -4.600 -5.186 5.230 1.00 61.34 N ATOM 811 CA GLN A 50 -3.830 -5.365 4.011 1.00 5.45 C ATOM 812 C GLN A 50 -3.497 -3.988 3.428 1.00 44.24 C ATOM 813 O GLN A 50 -2.350 -3.727 3.066 1.00 45.10 O ATOM 814 CB GLN A 50 -4.667 -6.196 3.023 1.00 62.42 C ATOM 815 CG GLN A 50 -5.106 -7.582 3.525 1.00 11.25 C ATOM 816 CD GLN A 50 -4.122 -8.697 3.202 1.00 45.13 C ATOM 817 OE1 GLN A 50 -3.592 -8.790 2.107 1.00 11.24 O ATOM 818 NE2 GLN A 50 -3.855 -9.580 4.147 1.00 50.24 N ATOM 0 H GLN A 50 -5.517 -5.633 5.207 1.00 61.34 H new ATOM 0 HA GLN A 50 -2.896 -5.890 4.211 1.00 5.45 H new ATOM 0 HB2 GLN A 50 -5.558 -5.626 2.760 1.00 62.42 H new ATOM 0 HB3 GLN A 50 -4.091 -6.327 2.107 1.00 62.42 H new ATOM 0 HG2 GLN A 50 -5.248 -7.538 4.605 1.00 11.25 H new ATOM 0 HG3 GLN A 50 -6.073 -7.827 3.086 1.00 11.25 H new ATOM 0 HE21 GLN A 50 -4.300 -9.499 5.061 1.00 50.24 H new ATOM 0 HE22 GLN A 50 -3.204 -10.343 3.963 1.00 50.24 H new ATOM 827 N VAL A 51 -4.482 -3.088 3.382 1.00 23.31 N ATOM 828 CA VAL A 51 -4.316 -1.762 2.806 1.00 41.51 C ATOM 829 C VAL A 51 -3.424 -0.893 3.698 1.00 43.20 C ATOM 830 O VAL A 51 -2.532 -0.209 3.185 1.00 22.43 O ATOM 831 CB VAL A 51 -5.684 -1.100 2.543 1.00 5.44 C ATOM 832 CG1 VAL A 51 -5.512 -0.017 1.471 1.00 52.41 C ATOM 833 CG2 VAL A 51 -6.750 -2.112 2.095 1.00 72.41 C ATOM 0 H VAL A 51 -5.418 -3.264 3.746 1.00 23.31 H new ATOM 0 HA VAL A 51 -3.816 -1.864 1.843 1.00 41.51 H new ATOM 0 HB VAL A 51 -6.033 -0.664 3.479 1.00 5.44 H new ATOM 0 HG11 VAL A 51 -6.473 0.458 1.277 1.00 52.41 H new ATOM 0 HG12 VAL A 51 -4.801 0.732 1.821 1.00 52.41 H new ATOM 0 HG13 VAL A 51 -5.139 -0.470 0.553 1.00 52.41 H new ATOM 0 HG21 VAL A 51 -7.694 -1.594 1.923 1.00 72.41 H new ATOM 0 HG22 VAL A 51 -6.428 -2.595 1.173 1.00 72.41 H new ATOM 0 HG23 VAL A 51 -6.885 -2.865 2.871 1.00 72.41 H new ATOM 843 N LYS A 52 -3.588 -0.940 5.034 1.00 13.23 N ATOM 844 CA LYS A 52 -2.724 -0.167 5.934 1.00 70.20 C ATOM 845 C LYS A 52 -1.251 -0.556 5.733 1.00 12.35 C ATOM 846 O LYS A 52 -0.385 0.301 5.940 1.00 62.32 O ATOM 847 CB LYS A 52 -3.207 -0.256 7.402 1.00 64.11 C ATOM 848 CG LYS A 52 -2.526 -1.308 8.288 1.00 21.25 C ATOM 849 CD LYS A 52 -3.325 -1.686 9.553 1.00 12.14 C ATOM 850 CE LYS A 52 -2.616 -1.265 10.841 1.00 31.43 C ATOM 851 NZ LYS A 52 -3.397 -1.629 12.044 1.00 12.15 N ATOM 0 H LYS A 52 -4.301 -1.498 5.504 1.00 13.23 H new ATOM 0 HA LYS A 52 -2.797 0.890 5.676 1.00 70.20 H new ATOM 0 HB2 LYS A 52 -3.069 0.721 7.866 1.00 64.11 H new ATOM 0 HB3 LYS A 52 -4.278 -0.457 7.396 1.00 64.11 H new ATOM 0 HG2 LYS A 52 -2.356 -2.208 7.697 1.00 21.25 H new ATOM 0 HG3 LYS A 52 -1.547 -0.934 8.589 1.00 21.25 H new ATOM 0 HD2 LYS A 52 -4.307 -1.216 9.512 1.00 12.14 H new ATOM 0 HD3 LYS A 52 -3.488 -2.764 9.567 1.00 12.14 H new ATOM 0 HE2 LYS A 52 -1.635 -1.739 10.887 1.00 31.43 H new ATOM 0 HE3 LYS A 52 -2.449 -0.188 10.828 1.00 31.43 H new ATOM 0 HZ1 LYS A 52 -2.883 -1.327 12.896 1.00 12.15 H new ATOM 0 HZ2 LYS A 52 -4.323 -1.157 12.013 1.00 12.15 H new ATOM 0 HZ3 LYS A 52 -3.535 -2.660 12.070 1.00 12.15 H new ATOM 865 N ILE A 53 -0.968 -1.797 5.320 1.00 10.21 N ATOM 866 CA ILE A 53 0.378 -2.283 5.037 1.00 45.11 C ATOM 867 C ILE A 53 0.801 -1.916 3.603 1.00 23.03 C ATOM 868 O ILE A 53 1.972 -1.598 3.391 1.00 74.24 O ATOM 869 CB ILE A 53 0.473 -3.808 5.307 1.00 63.32 C ATOM 870 CG1 ILE A 53 0.100 -4.161 6.766 1.00 72.24 C ATOM 871 CG2 ILE A 53 1.901 -4.322 5.040 1.00 73.31 C ATOM 872 CD1 ILE A 53 -0.231 -5.638 7.001 1.00 45.41 C ATOM 0 H ILE A 53 -1.688 -2.504 5.171 1.00 10.21 H new ATOM 0 HA ILE A 53 1.080 -1.791 5.711 1.00 45.11 H new ATOM 0 HB ILE A 53 -0.236 -4.286 4.631 1.00 63.32 H new ATOM 0 HG12 ILE A 53 0.928 -3.880 7.417 1.00 72.24 H new ATOM 0 HG13 ILE A 53 -0.758 -3.558 7.064 1.00 72.24 H new ATOM 0 HG21 ILE A 53 1.945 -5.393 5.236 1.00 73.31 H new ATOM 0 HG22 ILE A 53 2.168 -4.132 4.000 1.00 73.31 H new ATOM 0 HG23 ILE A 53 2.602 -3.805 5.695 1.00 73.31 H new ATOM 0 HD11 ILE A 53 -0.480 -5.792 8.051 1.00 45.41 H new ATOM 0 HD12 ILE A 53 -1.080 -5.924 6.380 1.00 45.41 H new ATOM 0 HD13 ILE A 53 0.632 -6.250 6.739 1.00 45.41 H new ATOM 884 N TRP A 54 -0.097 -1.902 2.614 1.00 33.04 N ATOM 885 CA TRP A 54 0.291 -1.533 1.253 1.00 41.41 C ATOM 886 C TRP A 54 0.759 -0.078 1.196 1.00 12.25 C ATOM 887 O TRP A 54 1.844 0.213 0.695 1.00 2.35 O ATOM 888 CB TRP A 54 -0.846 -1.783 0.253 1.00 5.43 C ATOM 889 CG TRP A 54 -0.338 -1.882 -1.151 1.00 15.42 C ATOM 890 CD1 TRP A 54 -0.077 -3.046 -1.780 1.00 20.22 C ATOM 891 CD2 TRP A 54 0.032 -0.826 -2.096 1.00 14.23 C ATOM 892 NE1 TRP A 54 0.482 -2.799 -3.013 1.00 13.42 N ATOM 893 CE2 TRP A 54 0.584 -1.447 -3.256 1.00 32.44 C ATOM 894 CE3 TRP A 54 -0.050 0.585 -2.114 1.00 15.42 C ATOM 895 CZ2 TRP A 54 1.087 -0.712 -4.336 1.00 14.31 C ATOM 896 CZ3 TRP A 54 0.412 1.331 -3.218 1.00 34.33 C ATOM 897 CH2 TRP A 54 0.997 0.687 -4.319 1.00 4.41 C ATOM 0 H TRP A 54 -1.083 -2.138 2.728 1.00 33.04 H new ATOM 0 HA TRP A 54 1.126 -2.172 0.965 1.00 41.41 H new ATOM 0 HB2 TRP A 54 -1.367 -2.703 0.517 1.00 5.43 H new ATOM 0 HB3 TRP A 54 -1.574 -0.974 0.320 1.00 5.43 H new ATOM 0 HD1 TRP A 54 -0.277 -4.027 -1.376 1.00 20.22 H new ATOM 0 HE1 TRP A 54 0.782 -3.525 -3.664 1.00 13.42 H new ATOM 0 HE3 TRP A 54 -0.475 1.102 -1.266 1.00 15.42 H new ATOM 0 HZ2 TRP A 54 1.541 -1.218 -5.175 1.00 14.31 H new ATOM 0 HZ3 TRP A 54 0.315 2.407 -3.216 1.00 34.33 H new ATOM 0 HH2 TRP A 54 1.376 1.266 -5.148 1.00 4.41 H new ATOM 908 N PHE A 55 -0.038 0.839 1.750 1.00 21.41 N ATOM 909 CA PHE A 55 0.222 2.273 1.659 1.00 74.22 C ATOM 910 C PHE A 55 1.563 2.643 2.304 1.00 73.20 C ATOM 911 O PHE A 55 2.319 3.442 1.754 1.00 70.13 O ATOM 912 CB PHE A 55 -0.952 3.040 2.289 1.00 25.21 C ATOM 913 CG PHE A 55 -2.084 3.316 1.321 1.00 53.52 C ATOM 914 CD1 PHE A 55 -2.787 2.261 0.709 1.00 15.23 C ATOM 915 CD2 PHE A 55 -2.430 4.643 1.010 1.00 43.30 C ATOM 916 CE1 PHE A 55 -3.803 2.536 -0.221 1.00 21.41 C ATOM 917 CE2 PHE A 55 -3.431 4.911 0.066 1.00 13.54 C ATOM 918 CZ PHE A 55 -4.113 3.859 -0.565 1.00 15.54 C ATOM 0 H PHE A 55 -0.881 0.605 2.274 1.00 21.41 H new ATOM 0 HA PHE A 55 0.301 2.557 0.610 1.00 74.22 H new ATOM 0 HB2 PHE A 55 -1.338 2.468 3.133 1.00 25.21 H new ATOM 0 HB3 PHE A 55 -0.586 3.987 2.686 1.00 25.21 H new ATOM 0 HD1 PHE A 55 -2.545 1.238 0.955 1.00 15.23 H new ATOM 0 HD2 PHE A 55 -1.922 5.460 1.501 1.00 43.30 H new ATOM 0 HE1 PHE A 55 -4.349 1.722 -0.674 1.00 21.41 H new ATOM 0 HE2 PHE A 55 -3.679 5.934 -0.177 1.00 13.54 H new ATOM 0 HZ PHE A 55 -4.869 4.067 -1.308 1.00 15.54 H new ATOM 928 N GLN A 56 1.885 2.051 3.459 1.00 33.13 N ATOM 929 CA GLN A 56 3.141 2.328 4.154 1.00 65.12 C ATOM 930 C GLN A 56 4.334 1.849 3.322 1.00 43.21 C ATOM 931 O GLN A 56 5.363 2.524 3.258 1.00 65.25 O ATOM 932 CB GLN A 56 3.156 1.700 5.557 1.00 25.01 C ATOM 933 CG GLN A 56 3.024 0.189 5.539 1.00 72.41 C ATOM 934 CD GLN A 56 3.076 -0.467 6.897 1.00 4.11 C ATOM 935 OE1 GLN A 56 4.016 -1.185 7.212 1.00 14.35 O ATOM 936 NE2 GLN A 56 2.023 -0.316 7.672 1.00 3.12 N ATOM 0 H GLN A 56 1.287 1.373 3.932 1.00 33.13 H new ATOM 0 HA GLN A 56 3.224 3.408 4.280 1.00 65.12 H new ATOM 0 HB2 GLN A 56 4.085 1.971 6.059 1.00 25.01 H new ATOM 0 HB3 GLN A 56 2.341 2.122 6.145 1.00 25.01 H new ATOM 0 HG2 GLN A 56 2.081 -0.074 5.060 1.00 72.41 H new ATOM 0 HG3 GLN A 56 3.821 -0.224 4.921 1.00 72.41 H new ATOM 0 HE21 GLN A 56 1.257 0.290 7.379 1.00 3.12 H new ATOM 0 HE22 GLN A 56 1.973 -0.805 8.566 1.00 3.12 H new ATOM 945 N ASN A 57 4.184 0.682 2.685 1.00 74.23 N ATOM 946 CA ASN A 57 5.227 0.048 1.901 1.00 23.10 C ATOM 947 C ASN A 57 5.529 0.944 0.703 1.00 53.42 C ATOM 948 O ASN A 57 6.678 1.083 0.291 1.00 64.05 O ATOM 949 CB ASN A 57 4.763 -1.351 1.445 1.00 23.31 C ATOM 950 CG ASN A 57 5.158 -2.499 2.374 1.00 31.25 C ATOM 951 OD1 ASN A 57 5.780 -3.462 1.928 1.00 24.14 O ATOM 952 ND2 ASN A 57 4.757 -2.484 3.638 1.00 44.13 N ATOM 0 H ASN A 57 3.314 0.149 2.706 1.00 74.23 H new ATOM 0 HA ASN A 57 6.131 -0.081 2.495 1.00 23.10 H new ATOM 0 HB2 ASN A 57 3.678 -1.342 1.345 1.00 23.31 H new ATOM 0 HB3 ASN A 57 5.173 -1.548 0.454 1.00 23.31 H new ATOM 0 HD21 ASN A 57 4.964 -3.275 4.248 1.00 44.13 H new ATOM 0 HD22 ASN A 57 4.242 -1.682 4.000 1.00 44.13 H new ATOM 959 N GLU A 58 4.495 1.591 0.163 1.00 24.11 N ATOM 960 CA GLU A 58 4.631 2.474 -0.982 1.00 41.33 C ATOM 961 C GLU A 58 5.310 3.777 -0.551 1.00 4.30 C ATOM 962 O GLU A 58 6.264 4.231 -1.188 1.00 63.23 O ATOM 963 CB GLU A 58 3.259 2.718 -1.630 1.00 71.11 C ATOM 964 CG GLU A 58 3.396 3.261 -3.063 1.00 42.13 C ATOM 965 CD GLU A 58 3.973 2.257 -4.071 1.00 4.30 C ATOM 966 OE1 GLU A 58 4.203 1.068 -3.742 1.00 31.30 O ATOM 967 OE2 GLU A 58 4.204 2.649 -5.232 1.00 62.04 O ATOM 0 H GLU A 58 3.540 1.513 0.513 1.00 24.11 H new ATOM 0 HA GLU A 58 5.263 2.006 -1.737 1.00 41.33 H new ATOM 0 HB2 GLU A 58 2.693 1.787 -1.646 1.00 71.11 H new ATOM 0 HB3 GLU A 58 2.691 3.425 -1.025 1.00 71.11 H new ATOM 0 HG2 GLU A 58 2.415 3.583 -3.411 1.00 42.13 H new ATOM 0 HG3 GLU A 58 4.034 4.145 -3.044 1.00 42.13 H new ATOM 974 N ARG A 59 4.893 4.345 0.591 1.00 62.03 N ATOM 975 CA ARG A 59 5.497 5.549 1.155 1.00 53.13 C ATOM 976 C ARG A 59 6.982 5.367 1.450 1.00 23.13 C ATOM 977 O ARG A 59 7.676 6.353 1.676 1.00 32.43 O ATOM 978 CB ARG A 59 4.752 5.975 2.433 1.00 51.42 C ATOM 979 CG ARG A 59 3.441 6.747 2.158 1.00 24.43 C ATOM 980 CD ARG A 59 3.135 7.874 3.159 1.00 52.53 C ATOM 981 NE ARG A 59 3.078 7.431 4.566 1.00 11.23 N ATOM 982 CZ ARG A 59 3.940 7.764 5.539 1.00 50.52 C ATOM 983 NH1 ARG A 59 5.050 8.441 5.271 1.00 45.52 N ATOM 984 NH2 ARG A 59 3.709 7.415 6.799 1.00 51.43 N ATOM 0 H ARG A 59 4.123 3.975 1.148 1.00 62.03 H new ATOM 0 HA ARG A 59 5.407 6.334 0.405 1.00 53.13 H new ATOM 0 HB2 ARG A 59 4.524 5.088 3.023 1.00 51.42 H new ATOM 0 HB3 ARG A 59 5.411 6.599 3.037 1.00 51.42 H new ATOM 0 HG2 ARG A 59 3.490 7.173 1.156 1.00 24.43 H new ATOM 0 HG3 ARG A 59 2.611 6.040 2.163 1.00 24.43 H new ATOM 0 HD2 ARG A 59 3.897 8.647 3.063 1.00 52.53 H new ATOM 0 HD3 ARG A 59 2.182 8.332 2.894 1.00 52.53 H new ATOM 0 HE ARG A 59 2.309 6.812 4.823 1.00 11.23 H new ATOM 0 HH11 ARG A 59 5.260 8.717 4.312 1.00 45.52 H new ATOM 0 HH12 ARG A 59 5.693 8.685 6.024 1.00 45.52 H new ATOM 0 HH21 ARG A 59 2.869 6.888 7.036 1.00 51.43 H new ATOM 0 HH22 ARG A 59 4.372 7.674 7.530 1.00 51.43 H new ATOM 998 N ALA A 60 7.488 4.140 1.513 1.00 21.11 N ATOM 999 CA ALA A 60 8.914 3.859 1.573 1.00 43.12 C ATOM 1000 C ALA A 60 9.518 3.563 0.197 1.00 72.41 C ATOM 1001 O ALA A 60 10.537 4.160 -0.139 1.00 72.33 O ATOM 1002 CB ALA A 60 9.179 2.728 2.556 1.00 70.21 C ATOM 0 H ALA A 60 6.908 3.301 1.524 1.00 21.11 H new ATOM 0 HA ALA A 60 9.413 4.760 1.929 1.00 43.12 H new ATOM 0 HB1 ALA A 60 10.249 2.523 2.595 1.00 70.21 H new ATOM 0 HB2 ALA A 60 8.828 3.017 3.547 1.00 70.21 H new ATOM 0 HB3 ALA A 60 8.650 1.832 2.231 1.00 70.21 H new ATOM 1008 N LYS A 61 8.933 2.681 -0.627 1.00 11.32 N ATOM 1009 CA LYS A 61 9.544 2.311 -1.916 1.00 1.10 C ATOM 1010 C LYS A 61 9.667 3.503 -2.848 1.00 2.14 C ATOM 1011 O LYS A 61 10.569 3.508 -3.685 1.00 1.53 O ATOM 1012 CB LYS A 61 8.808 1.142 -2.586 1.00 55.51 C ATOM 1013 CG LYS A 61 7.506 1.526 -3.292 1.00 44.54 C ATOM 1014 CD LYS A 61 7.583 1.922 -4.783 1.00 14.23 C ATOM 1015 CE LYS A 61 7.509 0.715 -5.729 1.00 13.14 C ATOM 1016 NZ LYS A 61 8.822 0.348 -6.298 1.00 0.33 N ATOM 0 H LYS A 61 8.048 2.214 -0.429 1.00 11.32 H new ATOM 0 HA LYS A 61 10.556 1.969 -1.697 1.00 1.10 H new ATOM 0 HB2 LYS A 61 9.476 0.678 -3.312 1.00 55.51 H new ATOM 0 HB3 LYS A 61 8.587 0.389 -1.830 1.00 55.51 H new ATOM 0 HG2 LYS A 61 6.817 0.686 -3.204 1.00 44.54 H new ATOM 0 HG3 LYS A 61 7.063 2.359 -2.747 1.00 44.54 H new ATOM 0 HD2 LYS A 61 6.768 2.608 -5.014 1.00 14.23 H new ATOM 0 HD3 LYS A 61 8.513 2.461 -4.963 1.00 14.23 H new ATOM 0 HE2 LYS A 61 7.102 -0.139 -5.188 1.00 13.14 H new ATOM 0 HE3 LYS A 61 6.817 0.938 -6.541 1.00 13.14 H new ATOM 0 HZ1 LYS A 61 8.710 -0.472 -6.928 1.00 0.33 H new ATOM 0 HZ2 LYS A 61 9.203 1.151 -6.839 1.00 0.33 H new ATOM 0 HZ3 LYS A 61 9.479 0.107 -5.528 1.00 0.33 H new ATOM 1030 N TRP A 62 8.765 4.478 -2.732 1.00 32.02 N ATOM 1031 CA TRP A 62 8.869 5.717 -3.471 1.00 22.30 C ATOM 1032 C TRP A 62 9.974 6.576 -2.853 1.00 75.33 C ATOM 1033 O TRP A 62 10.861 7.045 -3.560 1.00 64.31 O ATOM 1034 CB TRP A 62 7.509 6.423 -3.518 1.00 31.11 C ATOM 1035 CG TRP A 62 7.315 7.238 -4.759 1.00 14.41 C ATOM 1036 CD1 TRP A 62 6.631 6.834 -5.854 1.00 40.15 C ATOM 1037 CD2 TRP A 62 7.946 8.500 -5.131 1.00 61.05 C ATOM 1038 NE1 TRP A 62 6.778 7.767 -6.862 1.00 13.33 N ATOM 1039 CE2 TRP A 62 7.637 8.776 -6.494 1.00 11.42 C ATOM 1040 CE3 TRP A 62 8.817 9.396 -4.482 1.00 14.10 C ATOM 1041 CZ2 TRP A 62 8.208 9.848 -7.195 1.00 11.24 C ATOM 1042 CZ3 TRP A 62 9.401 10.474 -5.174 1.00 52.13 C ATOM 1043 CH2 TRP A 62 9.116 10.688 -6.533 1.00 44.14 C ATOM 0 H TRP A 62 7.948 4.423 -2.123 1.00 32.02 H new ATOM 0 HA TRP A 62 9.146 5.523 -4.507 1.00 22.30 H new ATOM 0 HB2 TRP A 62 6.716 5.678 -3.452 1.00 31.11 H new ATOM 0 HB3 TRP A 62 7.411 7.070 -2.646 1.00 31.11 H new ATOM 0 HD1 TRP A 62 6.058 5.922 -5.929 1.00 40.15 H new ATOM 0 HE1 TRP A 62 6.308 7.714 -7.766 1.00 13.33 H new ATOM 0 HE3 TRP A 62 9.041 9.254 -3.435 1.00 14.10 H new ATOM 0 HZ2 TRP A 62 7.952 10.024 -8.229 1.00 11.24 H new ATOM 0 HZ3 TRP A 62 10.073 11.142 -4.656 1.00 52.13 H new ATOM 0 HH2 TRP A 62 9.594 11.496 -7.066 1.00 44.14 H new ATOM 1054 N LYS A 63 9.975 6.759 -1.525 1.00 43.12 N ATOM 1055 CA LYS A 63 11.012 7.562 -0.870 1.00 20.04 C ATOM 1056 C LYS A 63 12.417 6.942 -0.959 1.00 61.32 C ATOM 1057 O LYS A 63 13.399 7.650 -0.759 1.00 11.33 O ATOM 1058 CB LYS A 63 10.619 7.920 0.578 1.00 72.43 C ATOM 1059 CG LYS A 63 9.487 8.973 0.561 1.00 21.00 C ATOM 1060 CD LYS A 63 9.396 9.858 1.815 1.00 24.00 C ATOM 1061 CE LYS A 63 10.521 10.909 1.852 1.00 15.13 C ATOM 1062 NZ LYS A 63 10.196 12.070 2.712 1.00 14.53 N ATOM 0 H LYS A 63 9.278 6.367 -0.892 1.00 43.12 H new ATOM 0 HA LYS A 63 11.075 8.493 -1.433 1.00 20.04 H new ATOM 0 HB2 LYS A 63 10.290 7.026 1.108 1.00 72.43 H new ATOM 0 HB3 LYS A 63 11.484 8.309 1.115 1.00 72.43 H new ATOM 0 HG2 LYS A 63 9.624 9.616 -0.308 1.00 21.00 H new ATOM 0 HG3 LYS A 63 8.535 8.458 0.430 1.00 21.00 H new ATOM 0 HD2 LYS A 63 8.428 10.359 1.837 1.00 24.00 H new ATOM 0 HD3 LYS A 63 9.452 9.233 2.706 1.00 24.00 H new ATOM 0 HE2 LYS A 63 11.437 10.441 2.213 1.00 15.13 H new ATOM 0 HE3 LYS A 63 10.719 11.258 0.839 1.00 15.13 H new ATOM 0 HZ1 LYS A 63 10.988 12.744 2.699 1.00 14.53 H new ATOM 0 HZ2 LYS A 63 9.338 12.537 2.355 1.00 14.53 H new ATOM 0 HZ3 LYS A 63 10.034 11.745 3.687 1.00 14.53 H new