USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 461 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 12 GLN : amide:sc= -3.06! C(o=-4!,f=-5.6!) USER MOD Set 1.2: A 44 GLN : amide:sc= -0.965 K(o=-4,f=-5.6!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.381 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -36:sc= 0.946 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.273 X(o=-0.27,f=-0.0016) USER MOD Single : A 23 ASN : amide:sc= -0.146 K(o=-0.15,f=-0.87) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.156 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 39 CYS SG : rot -31:sc= 0.681 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.213 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.0418 K(o=-0.042,f=-0.88) USER MOD Single : A 51 ASN : amide:sc= -0.105 K(o=-0.1,f=-1.2!) USER MOD Single : A 54 MET CE :methyl -176:sc= 0 (180deg=-0.0233) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -3.424 -3.384 10.904 1.00 1.03 N ATOM 153 CA TYR A 8 -4.255 -3.277 9.720 1.00 0.99 C ATOM 154 C TYR A 8 -5.273 -4.412 9.736 1.00 0.90 C ATOM 155 O TYR A 8 -5.021 -5.453 10.342 1.00 0.98 O ATOM 156 CB TYR A 8 -3.357 -3.366 8.480 1.00 1.02 C ATOM 157 CG TYR A 8 -2.109 -2.510 8.561 1.00 1.11 C ATOM 158 CD1 TYR A 8 -2.224 -1.129 8.804 1.00 1.62 C ATOM 159 CD2 TYR A 8 -0.841 -3.116 8.616 1.00 2.54 C ATOM 160 CE1 TYR A 8 -1.086 -0.346 9.028 1.00 1.69 C ATOM 161 CE2 TYR A 8 0.304 -2.330 8.836 1.00 2.62 C ATOM 162 CZ TYR A 8 0.178 -0.942 9.017 1.00 1.37 C ATOM 163 OH TYR A 8 1.286 -0.149 9.053 1.00 1.63 O ATOM 0 HA TYR A 8 -4.788 -2.326 9.700 1.00 0.99 H new ATOM 0 HB2 TYR A 8 -3.064 -4.405 8.330 1.00 1.02 H new ATOM 0 HB3 TYR A 8 -3.933 -3.068 7.604 1.00 1.02 H new ATOM 0 HD1 TYR A 8 -3.201 -0.668 8.818 1.00 1.62 H new ATOM 0 HD2 TYR A 8 -0.747 -4.184 8.489 1.00 2.54 H new ATOM 0 HE1 TYR A 8 -1.184 0.714 9.209 1.00 1.69 H new ATOM 0 HE2 TYR A 8 1.279 -2.793 8.866 1.00 2.62 H new ATOM 0 HH TYR A 8 2.090 -0.709 9.041 1.00 1.63 H new ATOM 173 N THR A 9 -6.411 -4.236 9.061 1.00 0.81 N ATOM 174 CA THR A 9 -7.350 -5.330 8.888 1.00 0.77 C ATOM 175 C THR A 9 -6.829 -6.215 7.760 1.00 0.69 C ATOM 176 O THR A 9 -6.075 -5.762 6.892 1.00 0.67 O ATOM 177 CB THR A 9 -8.775 -4.804 8.640 1.00 0.82 C ATOM 178 OG1 THR A 9 -8.855 -4.117 7.411 1.00 0.93 O ATOM 179 CG2 THR A 9 -9.249 -3.889 9.782 1.00 0.97 C ATOM 0 H THR A 9 -6.696 -3.355 8.633 1.00 0.81 H new ATOM 0 HA THR A 9 -7.422 -5.929 9.796 1.00 0.77 H new ATOM 0 HB THR A 9 -9.433 -5.672 8.602 1.00 0.82 H new ATOM 0 HG1 THR A 9 -9.770 -3.794 7.276 1.00 0.93 H new ATOM 0 HG21 THR A 9 -10.259 -3.537 9.571 1.00 0.97 H new ATOM 0 HG22 THR A 9 -9.247 -4.446 10.719 1.00 0.97 H new ATOM 0 HG23 THR A 9 -8.578 -3.035 9.866 1.00 0.97 H new ATOM 187 N ARG A 10 -7.246 -7.483 7.757 1.00 0.69 N ATOM 188 CA ARG A 10 -7.068 -8.356 6.627 1.00 0.69 C ATOM 189 C ARG A 10 -7.485 -7.608 5.367 1.00 0.65 C ATOM 190 O ARG A 10 -6.687 -7.504 4.441 1.00 0.69 O ATOM 191 CB ARG A 10 -7.911 -9.616 6.868 1.00 0.84 C ATOM 192 CG ARG A 10 -7.977 -10.568 5.674 1.00 1.33 C ATOM 193 CD ARG A 10 -6.581 -10.956 5.194 1.00 1.72 C ATOM 194 NE ARG A 10 -5.629 -11.227 6.274 1.00 2.92 N ATOM 195 CZ ARG A 10 -5.526 -12.358 6.989 1.00 4.09 C ATOM 196 NH1 ARG A 10 -6.553 -13.211 7.035 1.00 4.55 N ATOM 197 NH2 ARG A 10 -4.397 -12.629 7.653 1.00 5.43 N ATOM 0 H ARG A 10 -7.717 -7.921 8.548 1.00 0.69 H new ATOM 0 HA ARG A 10 -6.029 -8.660 6.501 1.00 0.69 H new ATOM 0 HB2 ARG A 10 -7.503 -10.154 7.724 1.00 0.84 H new ATOM 0 HB3 ARG A 10 -8.924 -9.315 7.134 1.00 0.84 H new ATOM 0 HG2 ARG A 10 -8.530 -11.465 5.952 1.00 1.33 H new ATOM 0 HG3 ARG A 10 -8.525 -10.095 4.859 1.00 1.33 H new ATOM 0 HD2 ARG A 10 -6.659 -11.841 4.563 1.00 1.72 H new ATOM 0 HD3 ARG A 10 -6.187 -10.153 4.570 1.00 1.72 H new ATOM 0 HE ARG A 10 -4.977 -10.478 6.507 1.00 2.92 H new ATOM 0 HH11 ARG A 10 -7.413 -13.002 6.527 1.00 4.55 H new ATOM 0 HH12 ARG A 10 -6.477 -14.071 7.578 1.00 4.55 H new ATOM 0 HH21 ARG A 10 -3.614 -11.976 7.616 1.00 5.43 H new ATOM 0 HH22 ARG A 10 -4.319 -13.489 8.196 1.00 5.43 H new ATOM 211 N TYR A 11 -8.706 -7.057 5.372 1.00 0.65 N ATOM 212 CA TYR A 11 -9.238 -6.356 4.214 1.00 0.69 C ATOM 213 C TYR A 11 -8.294 -5.241 3.795 1.00 0.61 C ATOM 214 O TYR A 11 -7.887 -5.205 2.643 1.00 0.60 O ATOM 215 CB TYR A 11 -10.663 -5.840 4.437 1.00 0.80 C ATOM 216 CG TYR A 11 -11.280 -5.235 3.183 1.00 0.86 C ATOM 217 CD1 TYR A 11 -11.341 -5.991 1.995 1.00 1.76 C ATOM 218 CD2 TYR A 11 -11.813 -3.933 3.205 1.00 2.22 C ATOM 219 CE1 TYR A 11 -11.841 -5.417 0.816 1.00 1.79 C ATOM 220 CE2 TYR A 11 -12.330 -3.367 2.026 1.00 2.31 C ATOM 221 CZ TYR A 11 -12.228 -4.070 0.813 1.00 1.14 C ATOM 222 OH TYR A 11 -12.614 -3.478 -0.353 1.00 1.34 O ATOM 0 H TYR A 11 -9.339 -7.088 6.171 1.00 0.65 H new ATOM 0 HA TYR A 11 -9.307 -7.076 3.399 1.00 0.69 H new ATOM 0 HB2 TYR A 11 -11.291 -6.661 4.784 1.00 0.80 H new ATOM 0 HB3 TYR A 11 -10.652 -5.090 5.228 1.00 0.80 H new ATOM 0 HD1 TYR A 11 -11.002 -7.016 1.992 1.00 1.76 H new ATOM 0 HD2 TYR A 11 -11.825 -3.369 4.126 1.00 2.22 H new ATOM 0 HE1 TYR A 11 -11.927 -6.009 -0.083 1.00 1.79 H new ATOM 0 HE2 TYR A 11 -12.803 -2.397 2.052 1.00 2.31 H new ATOM 0 HH TYR A 11 -12.852 -2.543 -0.182 1.00 1.34 H new ATOM 232 N GLN A 12 -7.868 -4.398 4.743 1.00 0.58 N ATOM 233 CA GLN A 12 -6.891 -3.362 4.460 1.00 0.59 C ATOM 234 C GLN A 12 -5.726 -3.941 3.654 1.00 0.51 C ATOM 235 O GLN A 12 -5.366 -3.414 2.602 1.00 0.54 O ATOM 236 CB GLN A 12 -6.394 -2.731 5.768 1.00 0.75 C ATOM 237 CG GLN A 12 -5.901 -1.306 5.534 1.00 0.99 C ATOM 238 CD GLN A 12 -5.092 -0.765 6.698 1.00 2.03 C ATOM 239 OE1 GLN A 12 -3.924 -0.420 6.543 1.00 3.51 O ATOM 240 NE2 GLN A 12 -5.718 -0.663 7.868 1.00 1.83 N ATOM 0 H GLN A 12 -8.190 -4.420 5.711 1.00 0.58 H new ATOM 0 HA GLN A 12 -7.363 -2.582 3.863 1.00 0.59 H new ATOM 0 HB2 GLN A 12 -7.200 -2.725 6.502 1.00 0.75 H new ATOM 0 HB3 GLN A 12 -5.588 -3.335 6.184 1.00 0.75 H new ATOM 0 HG2 GLN A 12 -5.291 -1.281 4.631 1.00 0.99 H new ATOM 0 HG3 GLN A 12 -6.757 -0.654 5.359 1.00 0.99 H new ATOM 0 HE21 GLN A 12 -6.690 -0.961 7.954 1.00 1.83 H new ATOM 0 HE22 GLN A 12 -5.226 -0.287 8.678 1.00 1.83 H new ATOM 249 N THR A 13 -5.151 -5.050 4.138 1.00 0.58 N ATOM 250 CA THR A 13 -3.981 -5.606 3.472 1.00 0.66 C ATOM 251 C THR A 13 -4.382 -6.244 2.155 1.00 0.68 C ATOM 252 O THR A 13 -3.518 -6.441 1.322 1.00 0.73 O ATOM 253 CB THR A 13 -3.189 -6.567 4.375 1.00 0.86 C ATOM 254 OG1 THR A 13 -2.016 -5.912 4.821 1.00 0.91 O ATOM 255 CG2 THR A 13 -2.668 -7.849 3.729 1.00 0.99 C ATOM 0 H THR A 13 -5.469 -5.561 4.962 1.00 0.58 H new ATOM 0 HA THR A 13 -3.297 -4.785 3.254 1.00 0.66 H new ATOM 0 HB THR A 13 -3.913 -6.841 5.143 1.00 0.86 H new ATOM 0 HG1 THR A 13 -1.670 -5.338 4.106 1.00 0.91 H new ATOM 0 HG21 THR A 13 -2.128 -8.437 4.471 1.00 0.99 H new ATOM 0 HG22 THR A 13 -3.507 -8.430 3.345 1.00 0.99 H new ATOM 0 HG23 THR A 13 -1.997 -7.596 2.908 1.00 0.99 H new ATOM 263 N LEU A 14 -5.647 -6.596 1.938 1.00 0.84 N ATOM 264 CA LEU A 14 -6.050 -7.193 0.677 1.00 0.94 C ATOM 265 C LEU A 14 -5.821 -6.216 -0.479 1.00 0.87 C ATOM 266 O LEU A 14 -5.055 -6.557 -1.372 1.00 0.78 O ATOM 267 CB LEU A 14 -7.470 -7.782 0.718 1.00 1.17 C ATOM 268 CG LEU A 14 -7.657 -8.948 1.708 1.00 1.25 C ATOM 269 CD1 LEU A 14 -8.898 -9.762 1.338 1.00 2.38 C ATOM 270 CD2 LEU A 14 -6.452 -9.890 1.822 1.00 2.09 C ATOM 0 H LEU A 14 -6.401 -6.478 2.615 1.00 0.84 H new ATOM 0 HA LEU A 14 -5.408 -8.055 0.496 1.00 0.94 H new ATOM 0 HB2 LEU A 14 -8.170 -6.988 0.977 1.00 1.17 H new ATOM 0 HB3 LEU A 14 -7.734 -8.127 -0.282 1.00 1.17 H new ATOM 0 HG LEU A 14 -7.772 -8.478 2.685 1.00 1.25 H new ATOM 0 HD11 LEU A 14 -9.019 -10.583 2.045 1.00 2.38 H new ATOM 0 HD12 LEU A 14 -9.778 -9.120 1.373 1.00 2.38 H new ATOM 0 HD13 LEU A 14 -8.783 -10.164 0.332 1.00 2.38 H new ATOM 0 HD21 LEU A 14 -6.674 -10.679 2.540 1.00 2.09 H new ATOM 0 HD22 LEU A 14 -6.244 -10.334 0.848 1.00 2.09 H new ATOM 0 HD23 LEU A 14 -5.581 -9.328 2.158 1.00 2.09 H new ATOM 282 N GLU A 15 -6.431 -5.030 -0.504 1.00 0.98 N ATOM 283 CA GLU A 15 -6.267 -4.096 -1.622 1.00 1.02 C ATOM 284 C GLU A 15 -4.831 -3.554 -1.682 1.00 0.83 C ATOM 285 O GLU A 15 -4.161 -3.768 -2.687 1.00 0.83 O ATOM 286 CB GLU A 15 -7.349 -3.023 -1.603 1.00 1.23 C ATOM 287 CG GLU A 15 -7.712 -2.642 -0.171 1.00 1.80 C ATOM 288 CD GLU A 15 -8.883 -3.402 0.427 1.00 2.84 C ATOM 289 OE1 GLU A 15 -9.047 -4.579 0.043 1.00 3.22 O ATOM 290 OE2 GLU A 15 -9.578 -2.779 1.256 1.00 4.14 O ATOM 0 H GLU A 15 -7.044 -4.692 0.238 1.00 0.98 H new ATOM 0 HA GLU A 15 -6.411 -4.631 -2.560 1.00 1.02 H new ATOM 0 HB2 GLU A 15 -7.002 -2.141 -2.141 1.00 1.23 H new ATOM 0 HB3 GLU A 15 -8.236 -3.386 -2.123 1.00 1.23 H new ATOM 0 HG2 GLU A 15 -6.838 -2.798 0.461 1.00 1.80 H new ATOM 0 HG3 GLU A 15 -7.940 -1.576 -0.143 1.00 1.80 H new ATOM 297 N LEU A 16 -4.231 -3.325 -0.513 1.00 0.67 N ATOM 298 CA LEU A 16 -2.785 -3.216 -0.411 1.00 0.49 C ATOM 299 C LEU A 16 -1.955 -4.387 -1.014 1.00 0.47 C ATOM 300 O LEU A 16 -1.058 -4.063 -1.795 1.00 0.55 O ATOM 301 CB LEU A 16 -2.383 -2.888 1.016 1.00 0.44 C ATOM 302 CG LEU A 16 -2.468 -1.462 1.535 1.00 0.43 C ATOM 303 CD1 LEU A 16 -3.547 -0.610 0.881 1.00 0.56 C ATOM 304 CD2 LEU A 16 -2.562 -1.554 3.056 1.00 0.51 C ATOM 0 H LEU A 16 -4.727 -3.212 0.371 1.00 0.67 H new ATOM 0 HA LEU A 16 -2.518 -2.386 -1.066 1.00 0.49 H new ATOM 0 HB2 LEU A 16 -2.996 -3.506 1.672 1.00 0.44 H new ATOM 0 HB3 LEU A 16 -1.351 -3.215 1.142 1.00 0.44 H new ATOM 0 HG LEU A 16 -1.571 -0.911 1.252 1.00 0.43 H new ATOM 0 HD11 LEU A 16 -3.533 0.390 1.314 1.00 0.56 H new ATOM 0 HD12 LEU A 16 -3.359 -0.544 -0.191 1.00 0.56 H new ATOM 0 HD13 LEU A 16 -4.523 -1.065 1.051 1.00 0.56 H new ATOM 0 HD21 LEU A 16 -2.625 -0.551 3.478 1.00 0.51 H new ATOM 0 HD22 LEU A 16 -3.451 -2.121 3.332 1.00 0.51 H new ATOM 0 HD23 LEU A 16 -1.676 -2.056 3.446 1.00 0.51 H new ATOM 316 N GLU A 17 -2.196 -5.689 -0.855 1.00 0.54 N ATOM 317 CA GLU A 17 -1.388 -6.736 -1.486 1.00 0.55 C ATOM 318 C GLU A 17 -1.798 -7.024 -2.947 1.00 0.62 C ATOM 319 O GLU A 17 -0.945 -7.239 -3.809 1.00 0.66 O ATOM 320 CB GLU A 17 -1.358 -7.983 -0.583 1.00 0.58 C ATOM 321 CG GLU A 17 -0.005 -8.125 0.115 1.00 0.88 C ATOM 322 CD GLU A 17 0.239 -9.499 0.716 1.00 1.11 C ATOM 323 OE1 GLU A 17 0.196 -10.476 -0.059 1.00 2.17 O ATOM 324 OE2 GLU A 17 0.540 -9.538 1.930 1.00 2.04 O ATOM 0 H GLU A 17 -2.960 -6.049 -0.283 1.00 0.54 H new ATOM 0 HA GLU A 17 -0.364 -6.374 -1.577 1.00 0.55 H new ATOM 0 HB2 GLU A 17 -2.150 -7.915 0.163 1.00 0.58 H new ATOM 0 HB3 GLU A 17 -1.558 -8.873 -1.180 1.00 0.58 H new ATOM 0 HG2 GLU A 17 0.787 -7.907 -0.602 1.00 0.88 H new ATOM 0 HG3 GLU A 17 0.065 -7.377 0.904 1.00 0.88 H new ATOM 331 N LYS A 18 -3.094 -6.999 -3.264 1.00 0.68 N ATOM 332 CA LYS A 18 -3.604 -7.154 -4.626 1.00 0.76 C ATOM 333 C LYS A 18 -3.007 -6.063 -5.522 1.00 0.79 C ATOM 334 O LYS A 18 -2.432 -6.340 -6.578 1.00 0.87 O ATOM 335 CB LYS A 18 -5.142 -7.134 -4.594 1.00 0.82 C ATOM 336 CG LYS A 18 -5.686 -8.439 -3.978 1.00 1.86 C ATOM 337 CD LYS A 18 -6.883 -8.239 -3.029 1.00 2.58 C ATOM 338 CE LYS A 18 -8.138 -9.048 -3.379 1.00 3.48 C ATOM 339 NZ LYS A 18 -8.811 -8.536 -4.589 1.00 3.83 N ATOM 0 H LYS A 18 -3.830 -6.868 -2.570 1.00 0.68 H new ATOM 0 HA LYS A 18 -3.302 -8.112 -5.050 1.00 0.76 H new ATOM 0 HB2 LYS A 18 -5.489 -6.279 -4.014 1.00 0.82 H new ATOM 0 HB3 LYS A 18 -5.531 -7.012 -5.605 1.00 0.82 H new ATOM 0 HG2 LYS A 18 -5.983 -9.111 -4.783 1.00 1.86 H new ATOM 0 HG3 LYS A 18 -4.882 -8.932 -3.432 1.00 1.86 H new ATOM 0 HD2 LYS A 18 -6.572 -8.501 -2.018 1.00 2.58 H new ATOM 0 HD3 LYS A 18 -7.144 -7.181 -3.018 1.00 2.58 H new ATOM 0 HE2 LYS A 18 -7.865 -10.092 -3.532 1.00 3.48 H new ATOM 0 HE3 LYS A 18 -8.832 -9.020 -2.539 1.00 3.48 H new ATOM 0 HZ1 LYS A 18 -9.653 -9.112 -4.788 1.00 3.83 H new ATOM 0 HZ2 LYS A 18 -9.096 -7.548 -4.436 1.00 3.83 H new ATOM 0 HZ3 LYS A 18 -8.158 -8.587 -5.397 1.00 3.83 H new ATOM 353 N GLU A 19 -3.047 -4.828 -5.030 1.00 0.77 N ATOM 354 CA GLU A 19 -2.390 -3.691 -5.645 1.00 0.75 C ATOM 355 C GLU A 19 -0.869 -3.839 -5.608 1.00 0.68 C ATOM 356 O GLU A 19 -0.227 -3.485 -6.592 1.00 0.79 O ATOM 357 CB GLU A 19 -2.854 -2.398 -4.978 1.00 0.78 C ATOM 358 CG GLU A 19 -4.378 -2.251 -5.142 1.00 1.71 C ATOM 359 CD GLU A 19 -4.916 -1.123 -4.289 1.00 2.48 C ATOM 360 OE1 GLU A 19 -4.575 -1.055 -3.094 1.00 3.82 O ATOM 361 OE2 GLU A 19 -5.551 -0.247 -4.911 1.00 3.05 O ATOM 0 H GLU A 19 -3.549 -4.590 -4.174 1.00 0.77 H new ATOM 0 HA GLU A 19 -2.673 -3.650 -6.697 1.00 0.75 H new ATOM 0 HB2 GLU A 19 -2.591 -2.408 -3.920 1.00 0.78 H new ATOM 0 HB3 GLU A 19 -2.346 -1.544 -5.425 1.00 0.78 H new ATOM 0 HG2 GLU A 19 -4.617 -2.064 -6.189 1.00 1.71 H new ATOM 0 HG3 GLU A 19 -4.868 -3.185 -4.865 1.00 1.71 H new ATOM 368 N PHE A 20 -0.278 -4.389 -4.541 1.00 0.63 N ATOM 369 CA PHE A 20 1.168 -4.599 -4.488 1.00 0.66 C ATOM 370 C PHE A 20 1.718 -5.325 -5.719 1.00 0.72 C ATOM 371 O PHE A 20 2.773 -4.935 -6.229 1.00 0.92 O ATOM 372 CB PHE A 20 1.588 -5.356 -3.228 1.00 0.78 C ATOM 373 CG PHE A 20 3.078 -5.600 -3.112 1.00 1.02 C ATOM 374 CD1 PHE A 20 3.660 -6.762 -3.656 1.00 2.32 C ATOM 375 CD2 PHE A 20 3.873 -4.689 -2.404 1.00 1.85 C ATOM 376 CE1 PHE A 20 5.020 -7.038 -3.437 1.00 2.53 C ATOM 377 CE2 PHE A 20 5.225 -4.985 -2.156 1.00 1.87 C ATOM 378 CZ PHE A 20 5.792 -6.169 -2.649 1.00 1.47 C ATOM 0 H PHE A 20 -0.779 -4.695 -3.707 1.00 0.63 H new ATOM 0 HA PHE A 20 1.599 -3.598 -4.469 1.00 0.66 H new ATOM 0 HB2 PHE A 20 1.255 -4.796 -2.354 1.00 0.78 H new ATOM 0 HB3 PHE A 20 1.072 -6.316 -3.207 1.00 0.78 H new ATOM 0 HD1 PHE A 20 3.060 -7.442 -4.242 1.00 2.32 H new ATOM 0 HD2 PHE A 20 3.448 -3.761 -2.050 1.00 1.85 H new ATOM 0 HE1 PHE A 20 5.471 -7.917 -3.874 1.00 2.53 H new ATOM 0 HE2 PHE A 20 5.830 -4.297 -1.583 1.00 1.87 H new ATOM 0 HZ PHE A 20 6.820 -6.412 -2.423 1.00 1.47 H new ATOM 388 N HIS A 21 1.035 -6.400 -6.134 1.00 0.78 N ATOM 389 CA HIS A 21 1.368 -7.177 -7.326 1.00 0.93 C ATOM 390 C HIS A 21 1.008 -6.373 -8.579 1.00 0.85 C ATOM 391 O HIS A 21 1.805 -6.285 -9.510 1.00 1.14 O ATOM 392 CB HIS A 21 0.639 -8.531 -7.273 1.00 1.11 C ATOM 393 CG HIS A 21 0.881 -9.456 -8.448 1.00 2.27 C ATOM 394 ND1 HIS A 21 1.519 -10.679 -8.400 1.00 3.40 N ATOM 395 CD2 HIS A 21 0.344 -9.333 -9.704 1.00 3.45 C ATOM 396 CE1 HIS A 21 1.378 -11.263 -9.603 1.00 4.42 C ATOM 397 NE2 HIS A 21 0.668 -10.482 -10.431 1.00 4.59 N ATOM 0 H HIS A 21 0.219 -6.758 -5.637 1.00 0.78 H new ATOM 0 HA HIS A 21 2.439 -7.379 -7.363 1.00 0.93 H new ATOM 0 HB2 HIS A 21 0.937 -9.048 -6.361 1.00 1.11 H new ATOM 0 HB3 HIS A 21 -0.432 -8.343 -7.197 1.00 1.11 H new ATOM 0 HD2 HIS A 21 -0.230 -8.494 -10.068 1.00 3.45 H new ATOM 0 HE1 HIS A 21 1.782 -12.229 -9.867 1.00 4.42 H new ATOM 0 HE2 HIS A 21 0.415 -10.686 -11.398 1.00 4.59 H new ATOM 405 N PHE A 22 -0.193 -5.787 -8.606 1.00 0.65 N ATOM 406 CA PHE A 22 -0.680 -5.022 -9.749 1.00 0.62 C ATOM 407 C PHE A 22 0.134 -3.748 -10.018 1.00 0.62 C ATOM 408 O PHE A 22 0.052 -3.204 -11.117 1.00 1.27 O ATOM 409 CB PHE A 22 -2.172 -4.700 -9.559 1.00 0.74 C ATOM 410 CG PHE A 22 -3.127 -5.542 -10.383 1.00 0.88 C ATOM 411 CD1 PHE A 22 -3.007 -6.943 -10.393 1.00 2.22 C ATOM 412 CD2 PHE A 22 -4.154 -4.927 -11.124 1.00 2.00 C ATOM 413 CE1 PHE A 22 -3.837 -7.718 -11.222 1.00 2.35 C ATOM 414 CE2 PHE A 22 -5.014 -5.704 -11.919 1.00 2.18 C ATOM 415 CZ PHE A 22 -4.840 -7.098 -11.988 1.00 1.47 C ATOM 0 H PHE A 22 -0.854 -5.832 -7.831 1.00 0.65 H new ATOM 0 HA PHE A 22 -0.552 -5.645 -10.634 1.00 0.62 H new ATOM 0 HB2 PHE A 22 -2.422 -4.823 -8.505 1.00 0.74 H new ATOM 0 HB3 PHE A 22 -2.334 -3.651 -9.805 1.00 0.74 H new ATOM 0 HD1 PHE A 22 -2.275 -7.425 -9.762 1.00 2.22 H new ATOM 0 HD2 PHE A 22 -4.281 -3.855 -11.081 1.00 2.00 H new ATOM 0 HE1 PHE A 22 -3.704 -8.789 -11.270 1.00 2.35 H new ATOM 0 HE2 PHE A 22 -5.808 -5.231 -12.477 1.00 2.18 H new ATOM 0 HZ PHE A 22 -5.476 -7.691 -12.628 1.00 1.47 H new ATOM 425 N ASN A 23 0.877 -3.227 -9.037 1.00 0.72 N ATOM 426 CA ASN A 23 1.668 -2.014 -9.196 1.00 0.78 C ATOM 427 C ASN A 23 2.734 -1.940 -8.107 1.00 0.75 C ATOM 428 O ASN A 23 2.430 -1.962 -6.909 1.00 0.91 O ATOM 429 CB ASN A 23 0.768 -0.765 -9.141 1.00 0.89 C ATOM 430 CG ASN A 23 0.563 -0.105 -10.504 1.00 1.89 C ATOM 431 OD1 ASN A 23 1.454 -0.091 -11.347 1.00 3.32 O ATOM 432 ND2 ASN A 23 -0.608 0.489 -10.723 1.00 2.62 N ATOM 0 H ASN A 23 0.944 -3.641 -8.107 1.00 0.72 H new ATOM 0 HA ASN A 23 2.155 -2.044 -10.171 1.00 0.78 H new ATOM 0 HB2 ASN A 23 -0.203 -1.043 -8.731 1.00 0.89 H new ATOM 0 HB3 ASN A 23 1.207 -0.039 -8.456 1.00 0.89 H new ATOM 0 HD21 ASN A 23 -0.779 0.969 -11.607 1.00 2.62 H new ATOM 0 HD22 ASN A 23 -1.334 0.464 -10.007 1.00 2.62 H new ATOM 439 N ARG A 24 4.001 -1.825 -8.518 1.00 0.81 N ATOM 440 CA ARG A 24 5.092 -1.688 -7.570 1.00 0.84 C ATOM 441 C ARG A 24 5.150 -0.279 -6.983 1.00 0.71 C ATOM 442 O ARG A 24 5.405 -0.123 -5.788 1.00 1.11 O ATOM 443 CB ARG A 24 6.419 -2.172 -8.172 1.00 1.21 C ATOM 444 CG ARG A 24 7.505 -2.298 -7.091 1.00 1.68 C ATOM 445 CD ARG A 24 8.677 -3.188 -7.515 1.00 2.03 C ATOM 446 NE ARG A 24 9.254 -2.790 -8.806 1.00 3.22 N ATOM 447 CZ ARG A 24 9.993 -1.692 -9.016 1.00 4.94 C ATOM 448 NH1 ARG A 24 10.222 -0.835 -8.017 1.00 6.04 N ATOM 449 NH2 ARG A 24 10.510 -1.455 -10.226 1.00 6.18 N ATOM 0 H ARG A 24 4.287 -1.825 -9.497 1.00 0.81 H new ATOM 0 HA ARG A 24 4.899 -2.346 -6.723 1.00 0.84 H new ATOM 0 HB2 ARG A 24 6.271 -3.137 -8.657 1.00 1.21 H new ATOM 0 HB3 ARG A 24 6.748 -1.475 -8.943 1.00 1.21 H new ATOM 0 HG2 ARG A 24 7.881 -1.305 -6.846 1.00 1.68 H new ATOM 0 HG3 ARG A 24 7.059 -2.703 -6.183 1.00 1.68 H new ATOM 0 HD2 ARG A 24 9.451 -3.151 -6.749 1.00 2.03 H new ATOM 0 HD3 ARG A 24 8.339 -4.222 -7.576 1.00 2.03 H new ATOM 0 HE ARG A 24 9.078 -3.398 -9.606 1.00 3.22 H new ATOM 0 HH11 ARG A 24 9.834 -1.016 -7.091 1.00 6.04 H new ATOM 0 HH12 ARG A 24 10.785 -0.000 -8.180 1.00 6.04 H new ATOM 0 HH21 ARG A 24 10.342 -2.110 -10.990 1.00 6.18 H new ATOM 0 HH22 ARG A 24 11.072 -0.619 -10.385 1.00 6.18 H new ATOM 463 N TYR A 25 4.924 0.740 -7.809 1.00 0.76 N ATOM 464 CA TYR A 25 4.902 2.129 -7.380 1.00 0.68 C ATOM 465 C TYR A 25 3.455 2.595 -7.265 1.00 0.57 C ATOM 466 O TYR A 25 2.612 2.206 -8.071 1.00 0.67 O ATOM 467 CB TYR A 25 5.687 2.989 -8.379 1.00 0.95 C ATOM 468 CG TYR A 25 7.202 2.848 -8.364 1.00 1.48 C ATOM 469 CD1 TYR A 25 7.867 2.031 -7.424 1.00 2.14 C ATOM 470 CD2 TYR A 25 7.963 3.645 -9.240 1.00 2.81 C ATOM 471 CE1 TYR A 25 9.268 2.025 -7.359 1.00 2.70 C ATOM 472 CE2 TYR A 25 9.367 3.615 -9.191 1.00 3.45 C ATOM 473 CZ TYR A 25 10.019 2.801 -8.252 1.00 2.97 C ATOM 474 OH TYR A 25 11.374 2.665 -8.261 1.00 3.64 O ATOM 0 H TYR A 25 4.749 0.619 -8.807 1.00 0.76 H new ATOM 0 HA TYR A 25 5.376 2.229 -6.403 1.00 0.68 H new ATOM 0 HB2 TYR A 25 5.334 2.752 -9.382 1.00 0.95 H new ATOM 0 HB3 TYR A 25 5.441 4.035 -8.194 1.00 0.95 H new ATOM 0 HD1 TYR A 25 7.295 1.408 -6.752 1.00 2.14 H new ATOM 0 HD2 TYR A 25 7.465 4.284 -9.954 1.00 2.81 H new ATOM 0 HE1 TYR A 25 9.770 1.420 -6.618 1.00 2.70 H new ATOM 0 HE2 TYR A 25 9.944 4.218 -9.876 1.00 3.45 H new ATOM 0 HH TYR A 25 11.759 3.266 -8.933 1.00 3.64 H new ATOM 484 N LEU A 26 3.179 3.421 -6.254 1.00 0.63 N ATOM 485 CA LEU A 26 1.910 4.110 -6.125 1.00 0.71 C ATOM 486 C LEU A 26 1.977 5.454 -6.848 1.00 1.00 C ATOM 487 O LEU A 26 3.058 5.923 -7.199 1.00 1.43 O ATOM 488 CB LEU A 26 1.545 4.293 -4.655 1.00 0.77 C ATOM 489 CG LEU A 26 0.864 3.035 -4.106 1.00 0.82 C ATOM 490 CD1 LEU A 26 0.517 3.307 -2.656 1.00 0.96 C ATOM 491 CD2 LEU A 26 -0.448 2.661 -4.817 1.00 0.90 C ATOM 0 H LEU A 26 3.838 3.626 -5.503 1.00 0.63 H new ATOM 0 HA LEU A 26 1.128 3.507 -6.586 1.00 0.71 H new ATOM 0 HB2 LEU A 26 2.443 4.509 -4.076 1.00 0.77 H new ATOM 0 HB3 LEU A 26 0.881 5.150 -4.544 1.00 0.77 H new ATOM 0 HG LEU A 26 1.559 2.209 -4.255 1.00 0.82 H new ATOM 0 HD11 LEU A 26 0.029 2.431 -2.228 1.00 0.96 H new ATOM 0 HD12 LEU A 26 1.428 3.523 -2.098 1.00 0.96 H new ATOM 0 HD13 LEU A 26 -0.156 4.163 -2.597 1.00 0.96 H new ATOM 0 HD21 LEU A 26 -0.862 1.760 -4.366 1.00 0.90 H new ATOM 0 HD22 LEU A 26 -1.162 3.478 -4.716 1.00 0.90 H new ATOM 0 HD23 LEU A 26 -0.250 2.480 -5.874 1.00 0.90 H new ATOM 503 N THR A 27 0.817 6.083 -7.043 1.00 1.08 N ATOM 504 CA THR A 27 0.670 7.374 -7.694 1.00 1.39 C ATOM 505 C THR A 27 -0.130 8.270 -6.753 1.00 1.24 C ATOM 506 O THR A 27 -0.881 7.756 -5.928 1.00 1.08 O ATOM 507 CB THR A 27 -0.067 7.175 -9.025 1.00 1.79 C ATOM 508 OG1 THR A 27 -1.362 6.651 -8.793 1.00 1.76 O ATOM 509 CG2 THR A 27 0.707 6.223 -9.945 1.00 2.06 C ATOM 0 H THR A 27 -0.073 5.689 -6.739 1.00 1.08 H new ATOM 0 HA THR A 27 1.635 7.834 -7.905 1.00 1.39 H new ATOM 0 HB THR A 27 -0.147 8.147 -9.512 1.00 1.79 H new ATOM 0 HG1 THR A 27 -1.824 6.530 -9.649 1.00 1.76 H new ATOM 0 HG21 THR A 27 0.163 6.099 -10.881 1.00 2.06 H new ATOM 0 HG22 THR A 27 1.694 6.638 -10.151 1.00 2.06 H new ATOM 0 HG23 THR A 27 0.815 5.254 -9.458 1.00 2.06 H new ATOM 517 N ARG A 28 0.008 9.596 -6.869 1.00 1.38 N ATOM 518 CA ARG A 28 -0.755 10.550 -6.067 1.00 1.33 C ATOM 519 C ARG A 28 -2.242 10.197 -6.094 1.00 1.25 C ATOM 520 O ARG A 28 -2.892 10.173 -5.052 1.00 1.10 O ATOM 521 CB ARG A 28 -0.544 11.966 -6.617 1.00 1.63 C ATOM 522 CG ARG A 28 -1.097 13.067 -5.691 1.00 1.49 C ATOM 523 CD ARG A 28 -0.162 13.437 -4.524 1.00 1.61 C ATOM 524 NE ARG A 28 1.236 13.672 -4.936 1.00 2.66 N ATOM 525 CZ ARG A 28 1.645 14.400 -5.988 1.00 4.10 C ATOM 526 NH1 ARG A 28 0.859 15.353 -6.499 1.00 4.83 N ATOM 527 NH2 ARG A 28 2.832 14.136 -6.547 1.00 5.54 N ATOM 0 H ARG A 28 0.655 10.035 -7.524 1.00 1.38 H new ATOM 0 HA ARG A 28 -0.406 10.506 -5.035 1.00 1.33 H new ATOM 0 HB2 ARG A 28 0.522 12.133 -6.773 1.00 1.63 H new ATOM 0 HB3 ARG A 28 -1.025 12.045 -7.592 1.00 1.63 H new ATOM 0 HG2 ARG A 28 -1.292 13.961 -6.284 1.00 1.49 H new ATOM 0 HG3 ARG A 28 -2.054 12.739 -5.285 1.00 1.49 H new ATOM 0 HD2 ARG A 28 -0.543 14.333 -4.035 1.00 1.61 H new ATOM 0 HD3 ARG A 28 -0.184 12.637 -3.784 1.00 1.61 H new ATOM 0 HE ARG A 28 1.963 13.239 -4.366 1.00 2.66 H new ATOM 0 HH11 ARG A 28 -0.058 15.531 -6.090 1.00 4.83 H new ATOM 0 HH12 ARG A 28 1.176 15.902 -7.298 1.00 4.83 H new ATOM 0 HH21 ARG A 28 3.416 13.388 -6.174 1.00 5.54 H new ATOM 0 HH22 ARG A 28 3.152 14.683 -7.346 1.00 5.54 H new ATOM 541 N ARG A 29 -2.768 9.931 -7.296 1.00 1.41 N ATOM 542 CA ARG A 29 -4.170 9.598 -7.452 1.00 1.43 C ATOM 543 C ARG A 29 -4.477 8.360 -6.620 1.00 1.24 C ATOM 544 O ARG A 29 -5.227 8.454 -5.659 1.00 1.07 O ATOM 545 CB ARG A 29 -4.556 9.398 -8.930 1.00 1.74 C ATOM 546 CG ARG A 29 -5.914 10.048 -9.242 1.00 2.80 C ATOM 547 CD ARG A 29 -5.799 11.312 -10.105 1.00 2.89 C ATOM 548 NE ARG A 29 -4.858 12.321 -9.582 1.00 3.35 N ATOM 549 CZ ARG A 29 -3.850 12.835 -10.309 1.00 3.97 C ATOM 550 NH1 ARG A 29 -3.168 12.052 -11.154 1.00 4.21 N ATOM 551 NH2 ARG A 29 -3.543 14.133 -10.205 1.00 5.20 N ATOM 0 H ARG A 29 -2.237 9.942 -8.167 1.00 1.41 H new ATOM 0 HA ARG A 29 -4.773 10.433 -7.095 1.00 1.43 H new ATOM 0 HB2 ARG A 29 -3.787 9.830 -9.571 1.00 1.74 H new ATOM 0 HB3 ARG A 29 -4.599 8.333 -9.157 1.00 1.74 H new ATOM 0 HG2 ARG A 29 -6.547 9.323 -9.754 1.00 2.80 H new ATOM 0 HG3 ARG A 29 -6.412 10.300 -8.306 1.00 2.80 H new ATOM 0 HD2 ARG A 29 -5.485 11.025 -11.109 1.00 2.89 H new ATOM 0 HD3 ARG A 29 -6.786 11.766 -10.197 1.00 2.89 H new ATOM 0 HE ARG A 29 -4.978 12.645 -8.622 1.00 3.35 H new ATOM 0 HH11 ARG A 29 -3.413 11.066 -11.246 1.00 4.21 H new ATOM 0 HH12 ARG A 29 -2.403 12.441 -11.706 1.00 4.21 H new ATOM 0 HH21 ARG A 29 -4.074 14.734 -9.574 1.00 5.20 H new ATOM 0 HH22 ARG A 29 -2.778 14.522 -10.757 1.00 5.20 H new ATOM 565 N ARG A 30 -3.873 7.212 -6.950 1.00 1.35 N ATOM 566 CA ARG A 30 -4.202 5.972 -6.263 1.00 1.31 C ATOM 567 C ARG A 30 -3.997 6.093 -4.751 1.00 1.02 C ATOM 568 O ARG A 30 -4.769 5.532 -3.982 1.00 1.00 O ATOM 569 CB ARG A 30 -3.403 4.805 -6.838 1.00 1.46 C ATOM 570 CG ARG A 30 -3.815 4.465 -8.281 1.00 1.50 C ATOM 571 CD ARG A 30 -4.145 2.979 -8.454 1.00 1.97 C ATOM 572 NE ARG A 30 -3.052 2.108 -7.993 1.00 1.66 N ATOM 573 CZ ARG A 30 -3.327 1.069 -7.198 1.00 2.23 C ATOM 574 NH1 ARG A 30 -3.693 1.297 -5.940 1.00 3.25 N ATOM 575 NH2 ARG A 30 -3.284 -0.170 -7.692 1.00 3.32 N ATOM 0 H ARG A 30 -3.165 7.123 -7.679 1.00 1.35 H new ATOM 0 HA ARG A 30 -5.260 5.772 -6.430 1.00 1.31 H new ATOM 0 HB2 ARG A 30 -2.341 5.049 -6.814 1.00 1.46 H new ATOM 0 HB3 ARG A 30 -3.542 3.927 -6.207 1.00 1.46 H new ATOM 0 HG2 ARG A 30 -4.683 5.063 -8.560 1.00 1.50 H new ATOM 0 HG3 ARG A 30 -3.008 4.738 -8.961 1.00 1.50 H new ATOM 0 HD2 ARG A 30 -5.053 2.744 -7.899 1.00 1.97 H new ATOM 0 HD3 ARG A 30 -4.351 2.775 -9.505 1.00 1.97 H new ATOM 0 HE ARG A 30 -2.091 2.296 -8.278 1.00 1.66 H new ATOM 0 HH11 ARG A 30 -3.761 2.254 -5.594 1.00 3.25 H new ATOM 0 HH12 ARG A 30 -3.906 0.515 -5.321 1.00 3.25 H new ATOM 0 HH21 ARG A 30 -3.042 -0.320 -8.671 1.00 3.32 H new ATOM 0 HH22 ARG A 30 -3.493 -0.967 -7.090 1.00 3.32 H new ATOM 589 N ARG A 31 -2.988 6.855 -4.329 1.00 0.87 N ATOM 590 CA ARG A 31 -2.775 7.197 -2.935 1.00 0.61 C ATOM 591 C ARG A 31 -4.005 7.888 -2.334 1.00 0.59 C ATOM 592 O ARG A 31 -4.525 7.426 -1.321 1.00 0.57 O ATOM 593 CB ARG A 31 -1.528 8.070 -2.812 1.00 0.81 C ATOM 594 CG ARG A 31 -0.931 8.020 -1.408 1.00 1.73 C ATOM 595 CD ARG A 31 0.152 6.941 -1.336 1.00 1.46 C ATOM 596 NE ARG A 31 1.378 7.435 -1.976 1.00 1.93 N ATOM 597 CZ ARG A 31 2.556 7.570 -1.352 1.00 2.70 C ATOM 598 NH1 ARG A 31 2.922 6.700 -0.408 1.00 3.83 N ATOM 599 NH2 ARG A 31 3.344 8.601 -1.671 1.00 3.38 N ATOM 0 H ARG A 31 -2.291 7.254 -4.958 1.00 0.87 H new ATOM 0 HA ARG A 31 -2.621 6.280 -2.366 1.00 0.61 H new ATOM 0 HB2 ARG A 31 -0.782 7.740 -3.535 1.00 0.81 H new ATOM 0 HB3 ARG A 31 -1.781 9.100 -3.062 1.00 0.81 H new ATOM 0 HG2 ARG A 31 -0.507 8.990 -1.150 1.00 1.73 H new ATOM 0 HG3 ARG A 31 -1.714 7.810 -0.679 1.00 1.73 H new ATOM 0 HD2 ARG A 31 0.351 6.680 -0.297 1.00 1.46 H new ATOM 0 HD3 ARG A 31 -0.190 6.033 -1.833 1.00 1.46 H new ATOM 0 HE ARG A 31 1.329 7.693 -2.962 1.00 1.93 H new ATOM 0 HH11 ARG A 31 2.304 5.928 -0.159 1.00 3.83 H new ATOM 0 HH12 ARG A 31 3.820 6.807 0.064 1.00 3.83 H new ATOM 0 HH21 ARG A 31 3.046 9.271 -2.380 1.00 3.38 H new ATOM 0 HH22 ARG A 31 4.244 8.718 -1.205 1.00 3.38 H new ATOM 613 N ILE A 32 -4.469 8.983 -2.941 1.00 0.64 N ATOM 614 CA ILE A 32 -5.632 9.726 -2.459 1.00 0.68 C ATOM 615 C ILE A 32 -6.885 8.846 -2.498 1.00 0.82 C ATOM 616 O ILE A 32 -7.613 8.753 -1.509 1.00 0.89 O ATOM 617 CB ILE A 32 -5.771 11.044 -3.246 1.00 0.77 C ATOM 618 CG1 ILE A 32 -4.739 12.075 -2.750 1.00 0.85 C ATOM 619 CG2 ILE A 32 -7.187 11.629 -3.196 1.00 0.94 C ATOM 620 CD1 ILE A 32 -5.110 12.751 -1.421 1.00 2.19 C ATOM 0 H ILE A 32 -4.047 9.378 -3.781 1.00 0.64 H new ATOM 0 HA ILE A 32 -5.496 10.001 -1.413 1.00 0.68 H new ATOM 0 HB ILE A 32 -5.573 10.808 -4.291 1.00 0.77 H new ATOM 0 HG12 ILE A 32 -3.774 11.580 -2.636 1.00 0.85 H new ATOM 0 HG13 ILE A 32 -4.615 12.843 -3.513 1.00 0.85 H new ATOM 0 HG21 ILE A 32 -7.218 12.556 -3.769 1.00 0.94 H new ATOM 0 HG22 ILE A 32 -7.891 10.915 -3.623 1.00 0.94 H new ATOM 0 HG23 ILE A 32 -7.460 11.833 -2.161 1.00 0.94 H new ATOM 0 HD11 ILE A 32 -4.331 13.461 -1.144 1.00 2.19 H new ATOM 0 HD12 ILE A 32 -6.058 13.277 -1.533 1.00 2.19 H new ATOM 0 HD13 ILE A 32 -5.205 11.995 -0.642 1.00 2.19 H new ATOM 632 N GLU A 33 -7.089 8.117 -3.596 1.00 0.92 N ATOM 633 CA GLU A 33 -8.167 7.153 -3.688 1.00 1.05 C ATOM 634 C GLU A 33 -8.077 6.129 -2.551 1.00 1.12 C ATOM 635 O GLU A 33 -9.103 5.817 -1.954 1.00 1.24 O ATOM 636 CB GLU A 33 -8.204 6.486 -5.070 1.00 1.19 C ATOM 637 CG GLU A 33 -8.345 7.484 -6.232 1.00 2.03 C ATOM 638 CD GLU A 33 -9.573 8.374 -6.105 1.00 3.67 C ATOM 639 OE1 GLU A 33 -10.683 7.829 -6.278 1.00 4.47 O ATOM 640 OE2 GLU A 33 -9.372 9.580 -5.844 1.00 4.84 O ATOM 0 H GLU A 33 -6.513 8.183 -4.435 1.00 0.92 H new ATOM 0 HA GLU A 33 -9.112 7.684 -3.573 1.00 1.05 H new ATOM 0 HB2 GLU A 33 -7.292 5.906 -5.209 1.00 1.19 H new ATOM 0 HB3 GLU A 33 -9.036 5.783 -5.103 1.00 1.19 H new ATOM 0 HG2 GLU A 33 -7.453 8.109 -6.277 1.00 2.03 H new ATOM 0 HG3 GLU A 33 -8.397 6.934 -7.172 1.00 2.03 H new ATOM 647 N ILE A 34 -6.888 5.643 -2.176 1.00 1.14 N ATOM 648 CA ILE A 34 -6.800 4.629 -1.121 1.00 1.35 C ATOM 649 C ILE A 34 -7.125 5.303 0.201 1.00 1.39 C ATOM 650 O ILE A 34 -7.874 4.768 1.018 1.00 1.59 O ATOM 651 CB ILE A 34 -5.426 3.931 -1.118 1.00 1.54 C ATOM 652 CG1 ILE A 34 -5.496 2.513 -1.709 1.00 1.23 C ATOM 653 CG2 ILE A 34 -4.796 3.788 0.266 1.00 2.06 C ATOM 654 CD1 ILE A 34 -4.190 2.213 -2.458 1.00 1.37 C ATOM 0 H ILE A 34 -5.994 5.927 -2.576 1.00 1.14 H new ATOM 0 HA ILE A 34 -7.522 3.832 -1.299 1.00 1.35 H new ATOM 0 HB ILE A 34 -4.810 4.592 -1.728 1.00 1.54 H new ATOM 0 HG12 ILE A 34 -5.650 1.782 -0.915 1.00 1.23 H new ATOM 0 HG13 ILE A 34 -6.345 2.430 -2.387 1.00 1.23 H new ATOM 0 HG21 ILE A 34 -3.832 3.287 0.177 1.00 2.06 H new ATOM 0 HG22 ILE A 34 -4.652 4.776 0.704 1.00 2.06 H new ATOM 0 HG23 ILE A 34 -5.453 3.199 0.906 1.00 2.06 H new ATOM 0 HD11 ILE A 34 -4.234 1.209 -2.879 1.00 1.37 H new ATOM 0 HD12 ILE A 34 -4.057 2.938 -3.261 1.00 1.37 H new ATOM 0 HD13 ILE A 34 -3.350 2.280 -1.766 1.00 1.37 H new ATOM 666 N ALA A 35 -6.562 6.495 0.391 1.00 1.25 N ATOM 667 CA ALA A 35 -6.793 7.303 1.566 1.00 1.36 C ATOM 668 C ALA A 35 -8.284 7.596 1.756 1.00 1.55 C ATOM 669 O ALA A 35 -8.718 7.785 2.886 1.00 2.23 O ATOM 670 CB ALA A 35 -5.954 8.580 1.482 1.00 1.15 C ATOM 0 H ALA A 35 -5.926 6.924 -0.281 1.00 1.25 H new ATOM 0 HA ALA A 35 -6.478 6.749 2.450 1.00 1.36 H new ATOM 0 HB1 ALA A 35 -6.129 9.189 2.369 1.00 1.15 H new ATOM 0 HB2 ALA A 35 -4.898 8.318 1.424 1.00 1.15 H new ATOM 0 HB3 ALA A 35 -6.237 9.144 0.593 1.00 1.15 H new ATOM 676 N HIS A 36 -9.079 7.601 0.679 1.00 1.05 N ATOM 677 CA HIS A 36 -10.527 7.715 0.768 1.00 1.05 C ATOM 678 C HIS A 36 -11.190 6.356 0.985 1.00 1.23 C ATOM 679 O HIS A 36 -12.003 6.205 1.891 1.00 1.61 O ATOM 680 CB HIS A 36 -11.075 8.457 -0.456 1.00 0.94 C ATOM 681 CG HIS A 36 -10.834 9.944 -0.368 1.00 1.59 C ATOM 682 ND1 HIS A 36 -11.284 10.769 0.638 1.00 2.98 N ATOM 683 CD2 HIS A 36 -10.116 10.714 -1.245 1.00 2.14 C ATOM 684 CE1 HIS A 36 -10.843 12.010 0.373 1.00 3.87 C ATOM 685 NE2 HIS A 36 -10.126 12.028 -0.763 1.00 3.31 N ATOM 0 H HIS A 36 -8.729 7.526 -0.276 1.00 1.05 H new ATOM 0 HA HIS A 36 -10.776 8.308 1.648 1.00 1.05 H new ATOM 0 HB2 HIS A 36 -10.605 8.066 -1.358 1.00 0.94 H new ATOM 0 HB3 HIS A 36 -12.145 8.267 -0.546 1.00 0.94 H new ATOM 0 HD2 HIS A 36 -9.630 10.369 -2.146 1.00 2.14 H new ATOM 0 HE1 HIS A 36 -11.038 12.875 0.989 1.00 3.87 H new ATOM 0 HE2 HIS A 36 -9.678 12.839 -1.190 1.00 3.31 H new ATOM 693 N ALA A 37 -10.853 5.365 0.161 1.00 1.22 N ATOM 694 CA ALA A 37 -11.522 4.072 0.154 1.00 1.47 C ATOM 695 C ALA A 37 -11.224 3.314 1.447 1.00 1.44 C ATOM 696 O ALA A 37 -12.130 2.998 2.212 1.00 1.87 O ATOM 697 CB ALA A 37 -11.136 3.270 -1.096 1.00 1.57 C ATOM 0 H ALA A 37 -10.102 5.441 -0.525 1.00 1.22 H new ATOM 0 HA ALA A 37 -12.600 4.227 0.111 1.00 1.47 H new ATOM 0 HB1 ALA A 37 -11.646 2.307 -1.082 1.00 1.57 H new ATOM 0 HB2 ALA A 37 -11.429 3.823 -1.988 1.00 1.57 H new ATOM 0 HB3 ALA A 37 -10.058 3.109 -1.107 1.00 1.57 H new ATOM 703 N LEU A 38 -9.943 3.051 1.717 1.00 1.09 N ATOM 704 CA LEU A 38 -9.500 2.448 2.946 1.00 1.29 C ATOM 705 C LEU A 38 -9.427 3.425 4.124 1.00 1.45 C ATOM 706 O LEU A 38 -8.989 3.009 5.189 1.00 2.30 O ATOM 707 CB LEU A 38 -8.118 1.870 2.670 1.00 1.45 C ATOM 708 CG LEU A 38 -8.203 0.586 1.838 1.00 0.96 C ATOM 709 CD1 LEU A 38 -8.045 0.751 0.323 1.00 2.44 C ATOM 710 CD2 LEU A 38 -7.055 -0.252 2.350 1.00 1.79 C ATOM 0 H LEU A 38 -9.184 3.260 1.068 1.00 1.09 H new ATOM 0 HA LEU A 38 -10.224 1.690 3.244 1.00 1.29 H new ATOM 0 HB2 LEU A 38 -7.513 2.607 2.143 1.00 1.45 H new ATOM 0 HB3 LEU A 38 -7.615 1.661 3.614 1.00 1.45 H new ATOM 0 HG LEU A 38 -9.200 0.162 1.954 1.00 0.96 H new ATOM 0 HD11 LEU A 38 -8.123 -0.223 -0.159 1.00 2.44 H new ATOM 0 HD12 LEU A 38 -8.829 1.407 -0.055 1.00 2.44 H new ATOM 0 HD13 LEU A 38 -7.070 1.187 0.104 1.00 2.44 H new ATOM 0 HD21 LEU A 38 -7.029 -1.200 1.813 1.00 1.79 H new ATOM 0 HD22 LEU A 38 -6.117 0.280 2.192 1.00 1.79 H new ATOM 0 HD23 LEU A 38 -7.189 -0.441 3.415 1.00 1.79 H new ATOM 722 N CYS A 39 -9.797 4.702 3.957 1.00 1.30 N ATOM 723 CA CYS A 39 -9.768 5.726 5.017 1.00 1.39 C ATOM 724 C CYS A 39 -8.383 5.902 5.672 1.00 1.42 C ATOM 725 O CYS A 39 -8.242 6.385 6.793 1.00 1.95 O ATOM 726 CB CYS A 39 -10.913 5.542 6.023 1.00 1.64 C ATOM 727 SG CYS A 39 -10.546 4.337 7.326 1.00 2.34 S ATOM 0 H CYS A 39 -10.132 5.062 3.064 1.00 1.30 H new ATOM 0 HA CYS A 39 -9.949 6.681 4.525 1.00 1.39 H new ATOM 0 HB2 CYS A 39 -11.140 6.504 6.483 1.00 1.64 H new ATOM 0 HB3 CYS A 39 -11.808 5.225 5.488 1.00 1.64 H new ATOM 0 HG CYS A 39 -9.748 3.423 6.860 1.00 2.34 H new ATOM 733 N LEU A 40 -7.350 5.530 4.919 1.00 0.91 N ATOM 734 CA LEU A 40 -5.934 5.514 5.260 1.00 0.78 C ATOM 735 C LEU A 40 -5.239 6.849 4.924 1.00 0.78 C ATOM 736 O LEU A 40 -5.905 7.835 4.622 1.00 1.03 O ATOM 737 CB LEU A 40 -5.353 4.329 4.469 1.00 0.78 C ATOM 738 CG LEU A 40 -5.050 3.067 5.292 1.00 0.81 C ATOM 739 CD1 LEU A 40 -5.854 2.848 6.576 1.00 1.30 C ATOM 740 CD2 LEU A 40 -5.042 1.801 4.433 1.00 1.15 C ATOM 0 H LEU A 40 -7.501 5.202 3.965 1.00 0.91 H new ATOM 0 HA LEU A 40 -5.774 5.396 6.332 1.00 0.78 H new ATOM 0 HB2 LEU A 40 -6.054 4.065 3.677 1.00 0.78 H new ATOM 0 HB3 LEU A 40 -4.433 4.655 3.984 1.00 0.78 H new ATOM 0 HG LEU A 40 -4.044 3.277 5.654 1.00 0.81 H new ATOM 0 HD11 LEU A 40 -5.535 1.921 7.052 1.00 1.30 H new ATOM 0 HD12 LEU A 40 -5.686 3.682 7.257 1.00 1.30 H new ATOM 0 HD13 LEU A 40 -6.915 2.785 6.335 1.00 1.30 H new ATOM 0 HD21 LEU A 40 -4.823 0.937 5.060 1.00 1.15 H new ATOM 0 HD22 LEU A 40 -6.018 1.672 3.966 1.00 1.15 H new ATOM 0 HD23 LEU A 40 -4.279 1.891 3.660 1.00 1.15 H new ATOM 752 N THR A 41 -3.898 6.896 4.973 1.00 0.75 N ATOM 753 CA THR A 41 -3.098 8.070 4.623 1.00 0.84 C ATOM 754 C THR A 41 -1.850 7.655 3.838 1.00 0.76 C ATOM 755 O THR A 41 -1.400 6.508 3.917 1.00 0.75 O ATOM 756 CB THR A 41 -2.694 8.834 5.890 1.00 1.02 C ATOM 757 OG1 THR A 41 -2.013 7.959 6.773 1.00 1.30 O ATOM 758 CG2 THR A 41 -3.906 9.424 6.611 1.00 1.20 C ATOM 0 H THR A 41 -3.332 6.099 5.264 1.00 0.75 H new ATOM 0 HA THR A 41 -3.702 8.724 3.994 1.00 0.84 H new ATOM 0 HB THR A 41 -2.045 9.656 5.587 1.00 1.02 H new ATOM 0 HG1 THR A 41 -1.753 8.448 7.582 1.00 1.30 H new ATOM 0 HG21 THR A 41 -3.575 9.957 7.503 1.00 1.20 H new ATOM 0 HG22 THR A 41 -4.424 10.116 5.946 1.00 1.20 H new ATOM 0 HG23 THR A 41 -4.585 8.621 6.899 1.00 1.20 H new ATOM 766 N GLU A 42 -1.264 8.604 3.103 1.00 0.86 N ATOM 767 CA GLU A 42 -0.102 8.387 2.259 1.00 0.91 C ATOM 768 C GLU A 42 1.083 7.876 3.058 1.00 0.83 C ATOM 769 O GLU A 42 1.814 7.006 2.587 1.00 0.85 O ATOM 770 CB GLU A 42 0.277 9.651 1.469 1.00 1.23 C ATOM 771 CG GLU A 42 0.406 10.947 2.284 1.00 1.98 C ATOM 772 CD GLU A 42 -0.941 11.638 2.415 1.00 2.73 C ATOM 773 OE1 GLU A 42 -1.679 11.235 3.342 1.00 3.78 O ATOM 774 OE2 GLU A 42 -1.224 12.490 1.548 1.00 3.62 O ATOM 0 H GLU A 42 -1.599 9.567 3.083 1.00 0.86 H new ATOM 0 HA GLU A 42 -0.378 7.617 1.538 1.00 0.91 H new ATOM 0 HB2 GLU A 42 1.226 9.468 0.964 1.00 1.23 H new ATOM 0 HB3 GLU A 42 -0.472 9.807 0.693 1.00 1.23 H new ATOM 0 HG2 GLU A 42 0.802 10.721 3.274 1.00 1.98 H new ATOM 0 HG3 GLU A 42 1.118 11.616 1.801 1.00 1.98 H new ATOM 781 N ARG A 43 1.274 8.416 4.262 1.00 0.81 N ATOM 782 CA ARG A 43 2.306 7.949 5.164 1.00 0.79 C ATOM 783 C ARG A 43 2.100 6.457 5.451 1.00 0.68 C ATOM 784 O ARG A 43 3.065 5.700 5.467 1.00 0.70 O ATOM 785 CB ARG A 43 2.367 8.835 6.423 1.00 0.85 C ATOM 786 CG ARG A 43 1.124 8.753 7.319 1.00 1.95 C ATOM 787 CD ARG A 43 1.141 9.834 8.414 1.00 2.32 C ATOM 788 NE ARG A 43 0.605 9.326 9.690 1.00 3.45 N ATOM 789 CZ ARG A 43 -0.616 9.530 10.218 1.00 4.45 C ATOM 790 NH1 ARG A 43 -1.537 10.250 9.566 1.00 4.92 N ATOM 791 NH2 ARG A 43 -0.910 9.002 11.413 1.00 5.56 N ATOM 0 H ARG A 43 0.716 9.186 4.631 1.00 0.81 H new ATOM 0 HA ARG A 43 3.288 8.041 4.700 1.00 0.79 H new ATOM 0 HB2 ARG A 43 3.241 8.552 7.009 1.00 0.85 H new ATOM 0 HB3 ARG A 43 2.511 9.871 6.116 1.00 0.85 H new ATOM 0 HG2 ARG A 43 0.228 8.866 6.709 1.00 1.95 H new ATOM 0 HG3 ARG A 43 1.073 7.767 7.781 1.00 1.95 H new ATOM 0 HD2 ARG A 43 2.162 10.186 8.562 1.00 2.32 H new ATOM 0 HD3 ARG A 43 0.553 10.692 8.088 1.00 2.32 H new ATOM 0 HE ARG A 43 1.239 8.748 10.242 1.00 3.45 H new ATOM 0 HH11 ARG A 43 -1.318 10.653 8.655 1.00 4.92 H new ATOM 0 HH12 ARG A 43 -2.458 10.395 9.980 1.00 4.92 H new ATOM 0 HH21 ARG A 43 -0.212 8.452 11.913 1.00 5.56 H new ATOM 0 HH22 ARG A 43 -1.832 9.150 11.823 1.00 5.56 H new ATOM 805 N GLN A 44 0.852 6.017 5.645 1.00 0.67 N ATOM 806 CA GLN A 44 0.597 4.695 6.205 1.00 0.54 C ATOM 807 C GLN A 44 0.752 3.681 5.090 1.00 0.53 C ATOM 808 O GLN A 44 1.401 2.646 5.235 1.00 0.54 O ATOM 809 CB GLN A 44 -0.803 4.669 6.833 1.00 0.73 C ATOM 810 CG GLN A 44 -1.508 3.310 6.690 1.00 1.44 C ATOM 811 CD GLN A 44 -2.572 3.113 7.772 1.00 1.73 C ATOM 812 OE1 GLN A 44 -2.846 4.011 8.563 1.00 2.66 O ATOM 813 NE2 GLN A 44 -3.179 1.934 7.849 1.00 2.72 N ATOM 0 H GLN A 44 0.014 6.554 5.424 1.00 0.67 H new ATOM 0 HA GLN A 44 1.305 4.449 6.997 1.00 0.54 H new ATOM 0 HB2 GLN A 44 -0.724 4.920 7.891 1.00 0.73 H new ATOM 0 HB3 GLN A 44 -1.417 5.440 6.367 1.00 0.73 H new ATOM 0 HG2 GLN A 44 -1.971 3.241 5.706 1.00 1.44 H new ATOM 0 HG3 GLN A 44 -0.772 2.509 6.752 1.00 1.44 H new ATOM 0 HE21 GLN A 44 -2.944 1.195 7.187 1.00 2.72 H new ATOM 0 HE22 GLN A 44 -3.881 1.768 8.571 1.00 2.72 H new ATOM 822 N ILE A 45 0.211 4.066 3.944 1.00 0.54 N ATOM 823 CA ILE A 45 0.455 3.391 2.701 1.00 0.49 C ATOM 824 C ILE A 45 1.951 3.326 2.431 1.00 0.51 C ATOM 825 O ILE A 45 2.428 2.256 2.069 1.00 0.57 O ATOM 826 CB ILE A 45 -0.318 4.128 1.618 1.00 0.52 C ATOM 827 CG1 ILE A 45 -1.772 3.664 1.539 1.00 0.81 C ATOM 828 CG2 ILE A 45 0.276 3.869 0.246 1.00 0.70 C ATOM 829 CD1 ILE A 45 -2.443 3.316 2.861 1.00 1.54 C ATOM 0 H ILE A 45 -0.416 4.867 3.862 1.00 0.54 H new ATOM 0 HA ILE A 45 0.109 2.358 2.728 1.00 0.49 H new ATOM 0 HB ILE A 45 -0.261 5.183 1.886 1.00 0.52 H new ATOM 0 HG12 ILE A 45 -2.355 4.448 1.055 1.00 0.81 H new ATOM 0 HG13 ILE A 45 -1.817 2.788 0.892 1.00 0.81 H new ATOM 0 HG21 ILE A 45 -0.298 4.409 -0.507 1.00 0.70 H new ATOM 0 HG22 ILE A 45 1.311 4.210 0.227 1.00 0.70 H new ATOM 0 HG23 ILE A 45 0.242 2.801 0.031 1.00 0.70 H new ATOM 0 HD11 ILE A 45 -3.470 3.001 2.676 1.00 1.54 H new ATOM 0 HD12 ILE A 45 -1.897 2.506 3.344 1.00 1.54 H new ATOM 0 HD13 ILE A 45 -2.443 4.191 3.510 1.00 1.54 H new ATOM 841 N LYS A 46 2.711 4.407 2.626 1.00 0.57 N ATOM 842 CA LYS A 46 4.151 4.318 2.466 1.00 0.70 C ATOM 843 C LYS A 46 4.715 3.250 3.400 1.00 0.73 C ATOM 844 O LYS A 46 5.340 2.325 2.906 1.00 0.91 O ATOM 845 CB LYS A 46 4.852 5.667 2.656 1.00 0.89 C ATOM 846 CG LYS A 46 6.257 5.610 2.038 1.00 1.53 C ATOM 847 CD LYS A 46 7.161 6.740 2.544 1.00 1.87 C ATOM 848 CE LYS A 46 6.535 8.125 2.325 1.00 2.32 C ATOM 849 NZ LYS A 46 7.450 9.216 2.717 1.00 3.34 N ATOM 0 H LYS A 46 2.359 5.328 2.888 1.00 0.57 H new ATOM 0 HA LYS A 46 4.352 4.023 1.436 1.00 0.70 H new ATOM 0 HB2 LYS A 46 4.270 6.460 2.187 1.00 0.89 H new ATOM 0 HB3 LYS A 46 4.920 5.906 3.717 1.00 0.89 H new ATOM 0 HG2 LYS A 46 6.715 4.649 2.271 1.00 1.53 H new ATOM 0 HG3 LYS A 46 6.177 5.670 0.953 1.00 1.53 H new ATOM 0 HD2 LYS A 46 7.359 6.597 3.606 1.00 1.87 H new ATOM 0 HD3 LYS A 46 8.122 6.692 2.031 1.00 1.87 H new ATOM 0 HE2 LYS A 46 6.265 8.238 1.275 1.00 2.32 H new ATOM 0 HE3 LYS A 46 5.613 8.201 2.901 1.00 2.32 H new ATOM 0 HZ1 LYS A 46 6.987 10.133 2.553 1.00 3.34 H new ATOM 0 HZ2 LYS A 46 7.688 9.124 3.725 1.00 3.34 H new ATOM 0 HZ3 LYS A 46 8.320 9.160 2.149 1.00 3.34 H new ATOM 863 N ILE A 47 4.503 3.351 4.718 1.00 0.67 N ATOM 864 CA ILE A 47 5.048 2.390 5.679 1.00 0.69 C ATOM 865 C ILE A 47 4.718 0.949 5.273 1.00 0.67 C ATOM 866 O ILE A 47 5.606 0.096 5.206 1.00 0.79 O ATOM 867 CB ILE A 47 4.579 2.713 7.113 1.00 0.69 C ATOM 868 CG1 ILE A 47 5.090 4.074 7.627 1.00 0.70 C ATOM 869 CG2 ILE A 47 5.002 1.608 8.094 1.00 0.76 C ATOM 870 CD1 ILE A 47 6.564 4.352 7.331 1.00 1.76 C ATOM 0 H ILE A 47 3.952 4.097 5.144 1.00 0.67 H new ATOM 0 HA ILE A 47 6.134 2.481 5.669 1.00 0.69 H new ATOM 0 HB ILE A 47 3.492 2.768 7.063 1.00 0.69 H new ATOM 0 HG12 ILE A 47 4.488 4.866 7.181 1.00 0.70 H new ATOM 0 HG13 ILE A 47 4.934 4.123 8.705 1.00 0.70 H new ATOM 0 HG21 ILE A 47 4.659 1.861 9.097 1.00 0.76 H new ATOM 0 HG22 ILE A 47 4.559 0.660 7.787 1.00 0.76 H new ATOM 0 HG23 ILE A 47 6.088 1.518 8.094 1.00 0.76 H new ATOM 0 HD11 ILE A 47 6.837 5.330 7.728 1.00 1.76 H new ATOM 0 HD12 ILE A 47 7.180 3.585 7.800 1.00 1.76 H new ATOM 0 HD13 ILE A 47 6.727 4.339 6.253 1.00 1.76 H new ATOM 882 N TRP A 48 3.449 0.664 4.986 1.00 0.54 N ATOM 883 CA TRP A 48 3.060 -0.677 4.589 1.00 0.50 C ATOM 884 C TRP A 48 3.751 -1.074 3.270 1.00 0.51 C ATOM 885 O TRP A 48 4.421 -2.106 3.230 1.00 0.55 O ATOM 886 CB TRP A 48 1.532 -0.794 4.584 1.00 0.40 C ATOM 887 CG TRP A 48 1.008 -2.175 4.342 1.00 0.44 C ATOM 888 CD1 TRP A 48 0.571 -3.066 5.260 1.00 0.56 C ATOM 889 CD2 TRP A 48 0.887 -2.845 3.066 1.00 0.43 C ATOM 890 NE1 TRP A 48 0.148 -4.219 4.627 1.00 0.62 N ATOM 891 CE2 TRP A 48 0.319 -4.137 3.265 1.00 0.55 C ATOM 892 CE3 TRP A 48 1.122 -2.436 1.747 1.00 0.42 C ATOM 893 CZ2 TRP A 48 0.015 -4.984 2.190 1.00 0.62 C ATOM 894 CZ3 TRP A 48 0.985 -3.322 0.679 1.00 0.48 C ATOM 895 CH2 TRP A 48 0.428 -4.583 0.917 1.00 0.53 C ATOM 0 H TRP A 48 2.685 1.339 5.022 1.00 0.54 H new ATOM 0 HA TRP A 48 3.409 -1.410 5.317 1.00 0.50 H new ATOM 0 HB2 TRP A 48 1.152 -0.439 5.542 1.00 0.40 H new ATOM 0 HB3 TRP A 48 1.134 -0.130 3.817 1.00 0.40 H new ATOM 0 HD1 TRP A 48 0.555 -2.901 6.327 1.00 0.56 H new ATOM 0 HE1 TRP A 48 -0.242 -5.029 5.109 1.00 0.62 H new ATOM 0 HE3 TRP A 48 1.415 -1.415 1.554 1.00 0.42 H new ATOM 0 HZ2 TRP A 48 -0.518 -5.911 2.340 1.00 0.62 H new ATOM 0 HZ3 TRP A 48 1.303 -3.040 -0.314 1.00 0.48 H new ATOM 0 HH2 TRP A 48 0.314 -5.268 0.090 1.00 0.53 H new ATOM 906 N PHE A 49 3.689 -0.228 2.227 1.00 0.51 N ATOM 907 CA PHE A 49 4.450 -0.427 0.985 1.00 0.55 C ATOM 908 C PHE A 49 5.964 -0.532 1.269 1.00 0.67 C ATOM 909 O PHE A 49 6.664 -1.166 0.488 1.00 0.78 O ATOM 910 CB PHE A 49 4.144 0.630 -0.117 1.00 0.57 C ATOM 911 CG PHE A 49 2.947 0.360 -1.044 1.00 0.54 C ATOM 912 CD1 PHE A 49 1.659 0.274 -0.484 1.00 0.47 C ATOM 913 CD2 PHE A 49 3.097 0.218 -2.438 1.00 0.57 C ATOM 914 CE1 PHE A 49 0.564 -0.137 -1.263 1.00 0.50 C ATOM 915 CE2 PHE A 49 1.985 -0.140 -3.230 1.00 0.62 C ATOM 916 CZ PHE A 49 0.733 -0.374 -2.636 1.00 0.59 C ATOM 0 H PHE A 49 3.110 0.612 2.223 1.00 0.51 H new ATOM 0 HA PHE A 49 4.110 -1.378 0.576 1.00 0.55 H new ATOM 0 HB2 PHE A 49 3.981 1.590 0.373 1.00 0.57 H new ATOM 0 HB3 PHE A 49 5.034 0.736 -0.738 1.00 0.57 H new ATOM 0 HD1 PHE A 49 1.510 0.527 0.555 1.00 0.47 H new ATOM 0 HD2 PHE A 49 4.060 0.383 -2.899 1.00 0.57 H new ATOM 0 HE1 PHE A 49 -0.406 -0.270 -0.806 1.00 0.50 H new ATOM 0 HE2 PHE A 49 2.097 -0.235 -4.300 1.00 0.62 H new ATOM 0 HZ PHE A 49 -0.093 -0.734 -3.232 1.00 0.59 H new ATOM 926 N GLN A 50 6.483 0.029 2.369 1.00 0.84 N ATOM 927 CA GLN A 50 7.895 -0.014 2.732 1.00 0.92 C ATOM 928 C GLN A 50 8.252 -1.445 3.131 1.00 0.90 C ATOM 929 O GLN A 50 9.090 -2.085 2.494 1.00 0.93 O ATOM 930 CB GLN A 50 8.199 0.970 3.887 1.00 1.14 C ATOM 931 CG GLN A 50 9.648 1.479 3.906 1.00 0.96 C ATOM 932 CD GLN A 50 9.844 2.801 3.160 1.00 1.57 C ATOM 933 OE1 GLN A 50 8.970 3.278 2.444 1.00 2.84 O ATOM 934 NE2 GLN A 50 11.008 3.421 3.330 1.00 2.44 N ATOM 0 H GLN A 50 5.913 0.537 3.045 1.00 0.84 H new ATOM 0 HA GLN A 50 8.500 0.291 1.878 1.00 0.92 H new ATOM 0 HB2 GLN A 50 7.525 1.824 3.811 1.00 1.14 H new ATOM 0 HB3 GLN A 50 7.984 0.478 4.836 1.00 1.14 H new ATOM 0 HG2 GLN A 50 9.966 1.605 4.941 1.00 0.96 H new ATOM 0 HG3 GLN A 50 10.296 0.722 3.463 1.00 0.96 H new ATOM 0 HE21 GLN A 50 11.723 3.009 3.930 1.00 2.44 H new ATOM 0 HE22 GLN A 50 11.186 4.309 2.861 1.00 2.44 H new ATOM 943 N ASN A 51 7.612 -1.947 4.193 1.00 0.91 N ATOM 944 CA ASN A 51 7.950 -3.254 4.747 1.00 0.93 C ATOM 945 C ASN A 51 7.544 -4.364 3.784 1.00 1.01 C ATOM 946 O ASN A 51 8.219 -5.386 3.689 1.00 1.30 O ATOM 947 CB ASN A 51 7.336 -3.442 6.143 1.00 0.96 C ATOM 948 CG ASN A 51 8.106 -2.671 7.217 1.00 1.79 C ATOM 949 OD1 ASN A 51 9.322 -2.526 7.144 1.00 3.03 O ATOM 950 ND2 ASN A 51 7.414 -2.165 8.233 1.00 2.47 N ATOM 0 H ASN A 51 6.858 -1.465 4.683 1.00 0.91 H new ATOM 0 HA ASN A 51 9.032 -3.309 4.871 1.00 0.93 H new ATOM 0 HB2 ASN A 51 6.299 -3.108 6.131 1.00 0.96 H new ATOM 0 HB3 ASN A 51 7.326 -4.502 6.395 1.00 0.96 H new ATOM 0 HD21 ASN A 51 7.894 -1.646 8.969 1.00 2.47 H new ATOM 0 HD22 ASN A 51 6.403 -2.296 8.277 1.00 2.47 H new ATOM 957 N ARG A 52 6.467 -4.161 3.027 1.00 0.83 N ATOM 958 CA ARG A 52 6.026 -5.078 2.013 1.00 0.87 C ATOM 959 C ARG A 52 7.048 -5.152 0.851 1.00 1.05 C ATOM 960 O ARG A 52 7.192 -6.223 0.266 1.00 1.78 O ATOM 961 CB ARG A 52 4.632 -4.565 1.648 1.00 0.78 C ATOM 962 CG ARG A 52 3.885 -5.358 0.613 1.00 0.64 C ATOM 963 CD ARG A 52 2.804 -6.293 1.129 1.00 2.20 C ATOM 964 NE ARG A 52 3.245 -7.662 1.347 1.00 3.37 N ATOM 965 CZ ARG A 52 3.093 -8.373 2.478 1.00 5.10 C ATOM 966 NH1 ARG A 52 2.695 -7.783 3.614 1.00 6.17 N ATOM 967 NH2 ARG A 52 3.348 -9.684 2.470 1.00 6.30 N ATOM 0 H ARG A 52 5.875 -3.335 3.114 1.00 0.83 H new ATOM 0 HA ARG A 52 5.964 -6.119 2.331 1.00 0.87 H new ATOM 0 HB2 ARG A 52 4.030 -4.533 2.556 1.00 0.78 H new ATOM 0 HB3 ARG A 52 4.726 -3.539 1.292 1.00 0.78 H new ATOM 0 HG2 ARG A 52 3.427 -4.660 -0.087 1.00 0.64 H new ATOM 0 HG3 ARG A 52 4.607 -5.949 0.049 1.00 0.64 H new ATOM 0 HD2 ARG A 52 2.415 -5.896 2.067 1.00 2.20 H new ATOM 0 HD3 ARG A 52 1.977 -6.300 0.419 1.00 2.20 H new ATOM 0 HE ARG A 52 3.713 -8.126 0.569 1.00 3.37 H new ATOM 0 HH11 ARG A 52 2.503 -6.781 3.628 1.00 6.17 H new ATOM 0 HH12 ARG A 52 2.584 -8.336 4.464 1.00 6.17 H new ATOM 0 HH21 ARG A 52 3.656 -10.138 1.610 1.00 6.30 H new ATOM 0 HH22 ARG A 52 3.235 -10.231 3.324 1.00 6.30 H new ATOM 981 N ARG A 53 7.759 -4.060 0.499 1.00 0.83 N ATOM 982 CA ARG A 53 8.793 -4.069 -0.557 1.00 0.93 C ATOM 983 C ARG A 53 10.223 -4.336 -0.054 1.00 0.73 C ATOM 984 O ARG A 53 11.119 -4.590 -0.869 1.00 0.67 O ATOM 985 CB ARG A 53 8.793 -2.774 -1.396 1.00 1.20 C ATOM 986 CG ARG A 53 8.004 -2.861 -2.716 1.00 1.95 C ATOM 987 CD ARG A 53 6.756 -1.975 -2.693 1.00 3.32 C ATOM 988 NE ARG A 53 6.054 -1.966 -3.984 1.00 4.65 N ATOM 989 CZ ARG A 53 5.076 -2.790 -4.397 1.00 6.40 C ATOM 990 NH1 ARG A 53 5.324 -4.011 -4.882 1.00 7.66 N ATOM 991 NH2 ARG A 53 3.838 -2.311 -4.458 1.00 7.37 N ATOM 0 H ARG A 53 7.632 -3.148 0.938 1.00 0.83 H new ATOM 0 HA ARG A 53 8.505 -4.914 -1.183 1.00 0.93 H new ATOM 0 HB2 ARG A 53 8.377 -1.967 -0.793 1.00 1.20 H new ATOM 0 HB3 ARG A 53 9.825 -2.504 -1.622 1.00 1.20 H new ATOM 0 HG2 ARG A 53 8.647 -2.562 -3.544 1.00 1.95 H new ATOM 0 HG3 ARG A 53 7.712 -3.895 -2.897 1.00 1.95 H new ATOM 0 HD2 ARG A 53 6.078 -2.327 -1.916 1.00 3.32 H new ATOM 0 HD3 ARG A 53 7.041 -0.956 -2.430 1.00 3.32 H new ATOM 0 HE ARG A 53 6.344 -1.247 -4.647 1.00 4.65 H new ATOM 0 HH11 ARG A 53 6.284 -4.348 -4.949 1.00 7.66 H new ATOM 0 HH12 ARG A 53 4.553 -4.606 -5.185 1.00 7.66 H new ATOM 0 HH21 ARG A 53 3.652 -1.343 -4.195 1.00 7.37 H new ATOM 0 HH22 ARG A 53 3.074 -2.911 -4.768 1.00 7.37 H new ATOM 1005 N MET A 54 10.491 -4.314 1.255 1.00 0.81 N ATOM 1006 CA MET A 54 11.571 -5.119 1.769 1.00 0.91 C ATOM 1007 C MET A 54 11.438 -6.541 1.191 1.00 0.73 C ATOM 1008 O MET A 54 10.344 -7.033 0.934 1.00 0.85 O ATOM 1009 CB MET A 54 11.560 -5.032 3.305 1.00 1.32 C ATOM 1010 CG MET A 54 11.737 -6.395 3.963 1.00 1.51 C ATOM 1011 SD MET A 54 11.734 -6.451 5.772 1.00 2.35 S ATOM 1012 CE MET A 54 13.291 -5.620 6.129 1.00 2.44 C ATOM 0 H MET A 54 9.986 -3.762 1.948 1.00 0.81 H new ATOM 0 HA MET A 54 12.552 -4.760 1.458 1.00 0.91 H new ATOM 0 HB2 MET A 54 12.357 -4.366 3.635 1.00 1.32 H new ATOM 0 HB3 MET A 54 10.619 -4.591 3.635 1.00 1.32 H new ATOM 0 HG2 MET A 54 10.942 -7.048 3.604 1.00 1.51 H new ATOM 0 HG3 MET A 54 12.679 -6.818 3.614 1.00 1.51 H new ATOM 0 HE1 MET A 54 13.474 -5.635 7.203 1.00 2.44 H new ATOM 0 HE2 MET A 54 14.104 -6.134 5.616 1.00 2.44 H new ATOM 0 HE3 MET A 54 13.240 -4.587 5.784 1.00 2.44 H new ATOM 1022 N LYS A 55 12.592 -7.150 0.931 1.00 0.81 N ATOM 1023 CA LYS A 55 12.774 -8.428 0.258 1.00 0.99 C ATOM 1024 C LYS A 55 12.743 -8.274 -1.274 1.00 1.05 C ATOM 1025 O LYS A 55 13.002 -9.224 -1.990 1.00 1.46 O ATOM 1026 CB LYS A 55 11.908 -9.557 0.878 1.00 1.33 C ATOM 1027 CG LYS A 55 10.680 -10.025 0.070 1.00 2.04 C ATOM 1028 CD LYS A 55 11.071 -11.095 -0.964 1.00 3.28 C ATOM 1029 CE LYS A 55 10.759 -12.545 -0.587 1.00 3.91 C ATOM 1030 NZ LYS A 55 11.671 -13.466 -1.305 1.00 5.04 N ATOM 0 H LYS A 55 13.482 -6.734 1.204 1.00 0.81 H new ATOM 0 HA LYS A 55 13.785 -8.788 0.449 1.00 0.99 H new ATOM 0 HB2 LYS A 55 12.550 -10.421 1.048 1.00 1.33 H new ATOM 0 HB3 LYS A 55 11.562 -9.220 1.855 1.00 1.33 H new ATOM 0 HG2 LYS A 55 9.927 -10.428 0.748 1.00 2.04 H new ATOM 0 HG3 LYS A 55 10.229 -9.173 -0.437 1.00 2.04 H new ATOM 0 HD2 LYS A 55 10.563 -10.868 -1.901 1.00 3.28 H new ATOM 0 HD3 LYS A 55 12.141 -11.013 -1.154 1.00 3.28 H new ATOM 0 HE2 LYS A 55 10.867 -12.680 0.489 1.00 3.91 H new ATOM 0 HE3 LYS A 55 9.724 -12.779 -0.836 1.00 3.91 H new ATOM 0 HZ1 LYS A 55 11.451 -14.448 -1.042 1.00 5.04 H new ATOM 0 HZ2 LYS A 55 11.548 -13.347 -2.331 1.00 5.04 H new ATOM 0 HZ3 LYS A 55 12.655 -13.251 -1.047 1.00 5.04 H new ATOM 1044 N TRP A 56 12.496 -7.080 -1.820 1.00 0.92 N ATOM 1045 CA TRP A 56 12.664 -6.845 -3.254 1.00 1.08 C ATOM 1046 C TRP A 56 13.913 -5.987 -3.445 1.00 1.16 C ATOM 1047 O TRP A 56 14.956 -6.456 -3.914 1.00 1.40 O ATOM 1048 CB TRP A 56 11.369 -6.230 -3.802 1.00 1.14 C ATOM 1049 CG TRP A 56 11.386 -5.830 -5.238 1.00 1.73 C ATOM 1050 CD1 TRP A 56 11.017 -6.607 -6.276 1.00 2.23 C ATOM 1051 CD2 TRP A 56 11.816 -4.568 -5.818 1.00 2.23 C ATOM 1052 NE1 TRP A 56 11.246 -5.949 -7.460 1.00 2.80 N ATOM 1053 CE2 TRP A 56 11.761 -4.687 -7.239 1.00 2.83 C ATOM 1054 CE3 TRP A 56 12.264 -3.342 -5.286 1.00 2.51 C ATOM 1055 CZ2 TRP A 56 12.214 -3.672 -8.091 1.00 3.47 C ATOM 1056 CZ3 TRP A 56 12.682 -2.302 -6.137 1.00 3.23 C ATOM 1057 CH2 TRP A 56 12.708 -2.485 -7.531 1.00 3.64 C ATOM 0 H TRP A 56 12.181 -6.266 -1.293 1.00 0.92 H new ATOM 0 HA TRP A 56 12.825 -7.761 -3.823 1.00 1.08 H new ATOM 0 HB2 TRP A 56 10.561 -6.947 -3.656 1.00 1.14 H new ATOM 0 HB3 TRP A 56 11.128 -5.351 -3.204 1.00 1.14 H new ATOM 0 HD1 TRP A 56 10.602 -7.600 -6.190 1.00 2.23 H new ATOM 0 HE1 TRP A 56 11.060 -6.342 -8.383 1.00 2.80 H new ATOM 0 HE3 TRP A 56 12.287 -3.199 -4.216 1.00 2.51 H new ATOM 0 HZ2 TRP A 56 12.183 -3.801 -9.163 1.00 3.47 H new ATOM 0 HZ3 TRP A 56 12.985 -1.355 -5.716 1.00 3.23 H new ATOM 0 HH2 TRP A 56 13.108 -1.712 -8.170 1.00 3.64 H new