USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 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 46 LYS NZ :NH3+ -133:sc= 1.87 (180deg=-3.14!) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.977 K(o=2.8,f=-10!) USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 44 GLN : amide:sc= -1.98 K(o=-2,f=-2.9) USER MOD Single : A 9 THR OG1 : rot -91:sc= -0.436 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.42 X(o=-1.4,f=-0.97) USER MOD Single : A 13 THR OG1 : rot -89:sc= 0.0347 USER MOD Single : A 18 LYS NZ :NH3+ -123:sc= 0.75 (180deg=-1.01!) USER MOD Single : A 21 HIS : no HE2:sc= 0.0929 K(o=0.093,f=-6.1!) USER MOD Single : A 23 ASN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 1.03 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -1.44 X(o=-1.4,f=-1.4) USER MOD Single : A 39 CYS SG : rot -23:sc= 0.649 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 1.22 K(o=1.2,f=0) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -3.636 -3.761 11.602 1.00 0.89 N ATOM 153 CA TYR A 8 -4.597 -3.519 10.548 1.00 0.76 C ATOM 154 C TYR A 8 -5.529 -4.713 10.376 1.00 0.71 C ATOM 155 O TYR A 8 -5.261 -5.805 10.876 1.00 0.83 O ATOM 156 CB TYR A 8 -3.822 -3.243 9.262 1.00 0.68 C ATOM 157 CG TYR A 8 -2.724 -2.200 9.381 1.00 0.71 C ATOM 158 CD1 TYR A 8 -2.922 -1.008 10.104 1.00 1.97 C ATOM 159 CD2 TYR A 8 -1.598 -2.318 8.545 1.00 1.85 C ATOM 160 CE1 TYR A 8 -1.909 -0.032 10.141 1.00 2.04 C ATOM 161 CE2 TYR A 8 -0.608 -1.324 8.553 1.00 1.90 C ATOM 162 CZ TYR A 8 -0.725 -0.224 9.416 1.00 0.96 C ATOM 163 OH TYR A 8 0.284 0.686 9.506 1.00 1.19 O ATOM 0 HA TYR A 8 -5.221 -2.662 10.800 1.00 0.76 H new ATOM 0 HB2 TYR A 8 -3.378 -4.177 8.916 1.00 0.68 H new ATOM 0 HB3 TYR A 8 -4.526 -2.921 8.494 1.00 0.68 H new ATOM 0 HD1 TYR A 8 -3.851 -0.843 10.630 1.00 1.97 H new ATOM 0 HD2 TYR A 8 -1.496 -3.175 7.896 1.00 1.85 H new ATOM 0 HE1 TYR A 8 -2.044 0.865 10.728 1.00 2.04 H new ATOM 0 HE2 TYR A 8 0.244 -1.406 7.895 1.00 1.90 H new ATOM 0 HH TYR A 8 1.033 0.401 8.941 1.00 1.19 H new ATOM 173 N THR A 9 -6.614 -4.512 9.634 1.00 0.66 N ATOM 174 CA THR A 9 -7.544 -5.568 9.302 1.00 0.63 C ATOM 175 C THR A 9 -6.975 -6.322 8.102 1.00 0.54 C ATOM 176 O THR A 9 -6.443 -5.720 7.168 1.00 0.51 O ATOM 177 CB THR A 9 -8.924 -4.948 9.038 1.00 0.72 C ATOM 178 OG1 THR A 9 -8.772 -3.661 8.472 1.00 1.21 O ATOM 179 CG2 THR A 9 -9.707 -4.807 10.346 1.00 1.01 C ATOM 0 H THR A 9 -6.868 -3.603 9.247 1.00 0.66 H new ATOM 0 HA THR A 9 -7.675 -6.283 10.115 1.00 0.63 H new ATOM 0 HB THR A 9 -9.465 -5.602 8.354 1.00 0.72 H new ATOM 0 HG1 THR A 9 -8.750 -2.990 9.186 1.00 1.21 H new ATOM 0 HG21 THR A 9 -10.682 -4.366 10.140 1.00 1.01 H new ATOM 0 HG22 THR A 9 -9.841 -5.790 10.798 1.00 1.01 H new ATOM 0 HG23 THR A 9 -9.156 -4.164 11.033 1.00 1.01 H new ATOM 187 N ARG A 10 -7.070 -7.654 8.130 1.00 0.66 N ATOM 188 CA ARG A 10 -6.507 -8.492 7.084 1.00 0.76 C ATOM 189 C ARG A 10 -7.013 -8.058 5.708 1.00 0.70 C ATOM 190 O ARG A 10 -6.236 -8.004 4.763 1.00 0.70 O ATOM 191 CB ARG A 10 -6.800 -9.966 7.385 1.00 1.10 C ATOM 192 CG ARG A 10 -6.151 -10.896 6.376 1.00 1.34 C ATOM 193 CD ARG A 10 -6.068 -12.289 7.005 1.00 2.45 C ATOM 194 NE ARG A 10 -5.607 -13.212 5.980 1.00 3.21 N ATOM 195 CZ ARG A 10 -5.214 -14.483 6.160 1.00 4.44 C ATOM 196 NH1 ARG A 10 -5.222 -15.010 7.389 1.00 5.68 N ATOM 197 NH2 ARG A 10 -4.816 -15.217 5.115 1.00 5.01 N ATOM 0 H ARG A 10 -7.536 -8.172 8.874 1.00 0.66 H new ATOM 0 HA ARG A 10 -5.424 -8.371 7.065 1.00 0.76 H new ATOM 0 HB2 ARG A 10 -6.441 -10.209 8.385 1.00 1.10 H new ATOM 0 HB3 ARG A 10 -7.878 -10.128 7.385 1.00 1.10 H new ATOM 0 HG2 ARG A 10 -6.734 -10.927 5.456 1.00 1.34 H new ATOM 0 HG3 ARG A 10 -5.156 -10.537 6.111 1.00 1.34 H new ATOM 0 HD2 ARG A 10 -5.382 -12.285 7.852 1.00 2.45 H new ATOM 0 HD3 ARG A 10 -7.043 -12.595 7.385 1.00 2.45 H new ATOM 0 HE ARG A 10 -5.579 -12.856 5.024 1.00 3.21 H new ATOM 0 HH11 ARG A 10 -5.526 -14.447 8.183 1.00 5.68 H new ATOM 0 HH12 ARG A 10 -4.925 -15.975 7.532 1.00 5.68 H new ATOM 0 HH21 ARG A 10 -4.811 -14.811 4.179 1.00 5.01 H new ATOM 0 HH22 ARG A 10 -4.518 -16.182 5.254 1.00 5.01 H new ATOM 211 N TYR A 11 -8.297 -7.703 5.605 1.00 0.75 N ATOM 212 CA TYR A 11 -8.885 -7.193 4.369 1.00 0.81 C ATOM 213 C TYR A 11 -8.141 -5.950 3.854 1.00 0.70 C ATOM 214 O TYR A 11 -7.925 -5.780 2.655 1.00 0.67 O ATOM 215 CB TYR A 11 -10.364 -6.867 4.610 1.00 0.92 C ATOM 216 CG TYR A 11 -11.057 -6.295 3.388 1.00 0.98 C ATOM 217 CD1 TYR A 11 -11.358 -7.136 2.301 1.00 2.43 C ATOM 218 CD2 TYR A 11 -11.265 -4.907 3.277 1.00 1.72 C ATOM 219 CE1 TYR A 11 -11.856 -6.592 1.104 1.00 2.48 C ATOM 220 CE2 TYR A 11 -11.776 -4.366 2.084 1.00 1.81 C ATOM 221 CZ TYR A 11 -12.052 -5.204 0.993 1.00 1.25 C ATOM 222 OH TYR A 11 -12.530 -4.670 -0.166 1.00 1.44 O ATOM 0 H TYR A 11 -8.957 -7.762 6.380 1.00 0.75 H new ATOM 0 HA TYR A 11 -8.796 -7.963 3.603 1.00 0.81 H new ATOM 0 HB2 TYR A 11 -10.883 -7.773 4.923 1.00 0.92 H new ATOM 0 HB3 TYR A 11 -10.443 -6.155 5.431 1.00 0.92 H new ATOM 0 HD1 TYR A 11 -11.206 -8.202 2.386 1.00 2.43 H new ATOM 0 HD2 TYR A 11 -11.032 -4.258 4.108 1.00 1.72 H new ATOM 0 HE1 TYR A 11 -12.088 -7.239 0.271 1.00 2.48 H new ATOM 0 HE2 TYR A 11 -11.956 -3.304 2.007 1.00 1.81 H new ATOM 0 HH TYR A 11 -12.606 -3.698 -0.071 1.00 1.44 H new ATOM 232 N GLN A 12 -7.763 -5.069 4.776 1.00 0.67 N ATOM 233 CA GLN A 12 -7.150 -3.790 4.473 1.00 0.58 C ATOM 234 C GLN A 12 -5.764 -4.044 3.881 1.00 0.42 C ATOM 235 O GLN A 12 -5.471 -3.618 2.763 1.00 0.46 O ATOM 236 CB GLN A 12 -7.145 -2.987 5.778 1.00 0.69 C ATOM 237 CG GLN A 12 -6.990 -1.475 5.661 1.00 1.10 C ATOM 238 CD GLN A 12 -7.178 -0.868 7.051 1.00 1.76 C ATOM 239 OE1 GLN A 12 -8.254 -0.397 7.400 1.00 3.47 O ATOM 240 NE2 GLN A 12 -6.138 -0.905 7.882 1.00 1.69 N ATOM 0 H GLN A 12 -7.879 -5.233 5.776 1.00 0.67 H new ATOM 0 HA GLN A 12 -7.691 -3.209 3.726 1.00 0.58 H new ATOM 0 HB2 GLN A 12 -8.077 -3.192 6.305 1.00 0.69 H new ATOM 0 HB3 GLN A 12 -6.335 -3.363 6.404 1.00 0.69 H new ATOM 0 HG2 GLN A 12 -6.006 -1.223 5.266 1.00 1.10 H new ATOM 0 HG3 GLN A 12 -7.726 -1.070 4.966 1.00 1.10 H new ATOM 0 HE21 GLN A 12 -5.251 -1.301 7.572 1.00 1.69 H new ATOM 0 HE22 GLN A 12 -6.229 -0.537 8.829 1.00 1.69 H new ATOM 249 N THR A 13 -4.923 -4.799 4.602 1.00 0.43 N ATOM 250 CA THR A 13 -3.627 -5.182 4.039 1.00 0.49 C ATOM 251 C THR A 13 -3.838 -6.023 2.775 1.00 0.55 C ATOM 252 O THR A 13 -3.036 -5.911 1.861 1.00 0.60 O ATOM 253 CB THR A 13 -2.691 -5.841 5.080 1.00 0.66 C ATOM 254 OG1 THR A 13 -1.673 -4.925 5.439 1.00 0.72 O ATOM 255 CG2 THR A 13 -1.963 -7.096 4.589 1.00 0.82 C ATOM 0 H THR A 13 -5.109 -5.145 5.543 1.00 0.43 H new ATOM 0 HA THR A 13 -3.096 -4.277 3.744 1.00 0.49 H new ATOM 0 HB THR A 13 -3.347 -6.123 5.903 1.00 0.66 H new ATOM 0 HG1 THR A 13 -0.912 -5.026 4.830 1.00 0.72 H new ATOM 0 HG21 THR A 13 -1.331 -7.486 5.387 1.00 0.82 H new ATOM 0 HG22 THR A 13 -2.694 -7.852 4.303 1.00 0.82 H new ATOM 0 HG23 THR A 13 -1.345 -6.844 3.727 1.00 0.82 H new ATOM 263 N LEU A 14 -4.895 -6.838 2.687 1.00 0.66 N ATOM 264 CA LEU A 14 -5.150 -7.665 1.517 1.00 0.81 C ATOM 265 C LEU A 14 -5.322 -6.792 0.278 1.00 0.69 C ATOM 266 O LEU A 14 -4.624 -7.024 -0.704 1.00 0.70 O ATOM 267 CB LEU A 14 -6.343 -8.605 1.749 1.00 1.11 C ATOM 268 CG LEU A 14 -6.737 -9.458 0.533 1.00 1.34 C ATOM 269 CD1 LEU A 14 -5.617 -10.426 0.136 1.00 2.74 C ATOM 270 CD2 LEU A 14 -8.004 -10.254 0.871 1.00 1.94 C ATOM 0 H LEU A 14 -5.592 -6.938 3.425 1.00 0.66 H new ATOM 0 HA LEU A 14 -4.285 -8.306 1.344 1.00 0.81 H new ATOM 0 HB2 LEU A 14 -6.108 -9.269 2.580 1.00 1.11 H new ATOM 0 HB3 LEU A 14 -7.204 -8.009 2.051 1.00 1.11 H new ATOM 0 HG LEU A 14 -6.918 -8.791 -0.310 1.00 1.34 H new ATOM 0 HD11 LEU A 14 -5.932 -11.012 -0.727 1.00 2.74 H new ATOM 0 HD12 LEU A 14 -4.720 -9.861 -0.117 1.00 2.74 H new ATOM 0 HD13 LEU A 14 -5.401 -11.095 0.969 1.00 2.74 H new ATOM 0 HD21 LEU A 14 -8.291 -10.862 0.013 1.00 1.94 H new ATOM 0 HD22 LEU A 14 -7.810 -10.901 1.726 1.00 1.94 H new ATOM 0 HD23 LEU A 14 -8.813 -9.565 1.114 1.00 1.94 H new ATOM 282 N GLU A 15 -6.210 -5.791 0.298 1.00 0.69 N ATOM 283 CA GLU A 15 -6.330 -4.899 -0.853 1.00 0.72 C ATOM 284 C GLU A 15 -5.027 -4.107 -1.083 1.00 0.60 C ATOM 285 O GLU A 15 -4.620 -3.932 -2.232 1.00 0.58 O ATOM 286 CB GLU A 15 -7.585 -4.023 -0.737 1.00 0.88 C ATOM 287 CG GLU A 15 -8.888 -4.762 -1.092 1.00 2.11 C ATOM 288 CD GLU A 15 -8.939 -5.140 -2.563 1.00 2.62 C ATOM 289 OE1 GLU A 15 -8.368 -4.412 -3.401 1.00 3.31 O ATOM 290 OE2 GLU A 15 -9.551 -6.163 -2.936 1.00 3.51 O ATOM 0 H GLU A 15 -6.837 -5.584 1.075 1.00 0.69 H new ATOM 0 HA GLU A 15 -6.468 -5.497 -1.754 1.00 0.72 H new ATOM 0 HB2 GLU A 15 -7.659 -3.642 0.282 1.00 0.88 H new ATOM 0 HB3 GLU A 15 -7.477 -3.159 -1.393 1.00 0.88 H new ATOM 0 HG2 GLU A 15 -8.974 -5.661 -0.482 1.00 2.11 H new ATOM 0 HG3 GLU A 15 -9.742 -4.130 -0.849 1.00 2.11 H new ATOM 297 N LEU A 16 -4.295 -3.761 -0.012 1.00 0.52 N ATOM 298 CA LEU A 16 -2.920 -3.274 -0.145 1.00 0.43 C ATOM 299 C LEU A 16 -2.013 -4.247 -0.912 1.00 0.42 C ATOM 300 O LEU A 16 -1.352 -3.807 -1.845 1.00 0.48 O ATOM 301 CB LEU A 16 -2.301 -2.878 1.211 1.00 0.41 C ATOM 302 CG LEU A 16 -1.921 -1.412 1.418 1.00 0.62 C ATOM 303 CD1 LEU A 16 -2.911 -0.394 0.856 1.00 0.79 C ATOM 304 CD2 LEU A 16 -1.738 -1.126 2.913 1.00 0.82 C ATOM 0 H LEU A 16 -4.633 -3.810 0.949 1.00 0.52 H new ATOM 0 HA LEU A 16 -2.988 -2.367 -0.746 1.00 0.43 H new ATOM 0 HB2 LEU A 16 -3.005 -3.156 1.995 1.00 0.41 H new ATOM 0 HB3 LEU A 16 -1.405 -3.481 1.359 1.00 0.41 H new ATOM 0 HG LEU A 16 -0.995 -1.286 0.856 1.00 0.62 H new ATOM 0 HD11 LEU A 16 -2.548 0.614 1.055 1.00 0.79 H new ATOM 0 HD12 LEU A 16 -3.010 -0.538 -0.220 1.00 0.79 H new ATOM 0 HD13 LEU A 16 -3.883 -0.531 1.331 1.00 0.79 H new ATOM 0 HD21 LEU A 16 -1.467 -0.079 3.053 1.00 0.82 H new ATOM 0 HD22 LEU A 16 -2.669 -1.333 3.440 1.00 0.82 H new ATOM 0 HD23 LEU A 16 -0.947 -1.762 3.311 1.00 0.82 H new ATOM 316 N GLU A 17 -1.964 -5.541 -0.596 1.00 0.47 N ATOM 317 CA GLU A 17 -1.135 -6.507 -1.303 1.00 0.55 C ATOM 318 C GLU A 17 -1.622 -6.725 -2.741 1.00 0.59 C ATOM 319 O GLU A 17 -0.825 -6.717 -3.681 1.00 0.68 O ATOM 320 CB GLU A 17 -1.050 -7.810 -0.499 1.00 0.65 C ATOM 321 CG GLU A 17 -0.244 -7.674 0.792 1.00 0.89 C ATOM 322 CD GLU A 17 0.465 -8.958 1.179 1.00 1.25 C ATOM 323 OE1 GLU A 17 -0.198 -9.855 1.735 1.00 1.91 O ATOM 324 OE2 GLU A 17 1.677 -9.013 0.862 1.00 2.55 O ATOM 0 H GLU A 17 -2.506 -5.948 0.166 1.00 0.47 H new ATOM 0 HA GLU A 17 -0.125 -6.108 -1.391 1.00 0.55 H new ATOM 0 HB2 GLU A 17 -2.058 -8.145 -0.256 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -0.599 -8.583 -1.121 1.00 0.65 H new ATOM 0 HG2 GLU A 17 0.492 -6.879 0.673 1.00 0.89 H new ATOM 0 HG3 GLU A 17 -0.910 -7.374 1.601 1.00 0.89 H new ATOM 331 N LYS A 18 -2.927 -6.931 -2.912 1.00 0.62 N ATOM 332 CA LYS A 18 -3.577 -7.119 -4.200 1.00 0.66 C ATOM 333 C LYS A 18 -3.211 -5.990 -5.157 1.00 0.62 C ATOM 334 O LYS A 18 -2.791 -6.239 -6.284 1.00 0.66 O ATOM 335 CB LYS A 18 -5.091 -7.184 -3.997 1.00 0.78 C ATOM 336 CG LYS A 18 -5.775 -7.875 -5.183 1.00 1.72 C ATOM 337 CD LYS A 18 -7.276 -7.577 -5.148 1.00 2.00 C ATOM 338 CE LYS A 18 -7.574 -6.246 -5.854 1.00 3.07 C ATOM 339 NZ LYS A 18 -8.940 -5.779 -5.560 1.00 3.87 N ATOM 0 H LYS A 18 -3.579 -6.972 -2.129 1.00 0.62 H new ATOM 0 HA LYS A 18 -3.234 -8.055 -4.642 1.00 0.66 H new ATOM 0 HB2 LYS A 18 -5.315 -7.725 -3.078 1.00 0.78 H new ATOM 0 HB3 LYS A 18 -5.489 -6.176 -3.879 1.00 0.78 H new ATOM 0 HG2 LYS A 18 -5.345 -7.523 -6.121 1.00 1.72 H new ATOM 0 HG3 LYS A 18 -5.605 -8.951 -5.139 1.00 1.72 H new ATOM 0 HD2 LYS A 18 -7.825 -8.384 -5.633 1.00 2.00 H new ATOM 0 HD3 LYS A 18 -7.621 -7.533 -4.115 1.00 2.00 H new ATOM 0 HE2 LYS A 18 -6.853 -5.493 -5.535 1.00 3.07 H new ATOM 0 HE3 LYS A 18 -7.453 -6.367 -6.930 1.00 3.07 H new ATOM 0 HZ1 LYS A 18 -9.461 -5.649 -6.450 1.00 3.87 H new ATOM 0 HZ2 LYS A 18 -9.429 -6.484 -4.972 1.00 3.87 H new ATOM 0 HZ3 LYS A 18 -8.895 -4.874 -5.049 1.00 3.87 H new ATOM 353 N GLU A 19 -3.291 -4.756 -4.659 1.00 0.60 N ATOM 354 CA GLU A 19 -2.801 -3.599 -5.379 1.00 0.61 C ATOM 355 C GLU A 19 -1.276 -3.643 -5.549 1.00 0.58 C ATOM 356 O GLU A 19 -0.812 -3.578 -6.683 1.00 0.73 O ATOM 357 CB GLU A 19 -3.255 -2.314 -4.690 1.00 0.69 C ATOM 358 CG GLU A 19 -3.174 -1.181 -5.717 1.00 1.42 C ATOM 359 CD GLU A 19 -2.883 0.149 -5.059 1.00 2.22 C ATOM 360 OE1 GLU A 19 -1.717 0.348 -4.673 1.00 3.36 O ATOM 361 OE2 GLU A 19 -3.837 0.952 -4.978 1.00 3.05 O ATOM 0 H GLU A 19 -3.697 -4.539 -3.749 1.00 0.60 H new ATOM 0 HA GLU A 19 -3.229 -3.616 -6.381 1.00 0.61 H new ATOM 0 HB2 GLU A 19 -4.274 -2.420 -4.317 1.00 0.69 H new ATOM 0 HB3 GLU A 19 -2.621 -2.097 -3.830 1.00 0.69 H new ATOM 0 HG2 GLU A 19 -2.395 -1.405 -6.446 1.00 1.42 H new ATOM 0 HG3 GLU A 19 -4.114 -1.118 -6.265 1.00 1.42 H new ATOM 368 N PHE A 20 -0.498 -3.789 -4.477 1.00 0.60 N ATOM 369 CA PHE A 20 0.965 -3.789 -4.497 1.00 0.78 C ATOM 370 C PHE A 20 1.549 -4.647 -5.619 1.00 0.85 C ATOM 371 O PHE A 20 2.481 -4.231 -6.305 1.00 0.98 O ATOM 372 CB PHE A 20 1.476 -4.289 -3.143 1.00 0.97 C ATOM 373 CG PHE A 20 2.961 -4.135 -2.921 1.00 1.38 C ATOM 374 CD1 PHE A 20 3.448 -2.931 -2.385 1.00 2.96 C ATOM 375 CD2 PHE A 20 3.846 -5.187 -3.211 1.00 1.57 C ATOM 376 CE1 PHE A 20 4.812 -2.781 -2.105 1.00 3.21 C ATOM 377 CE2 PHE A 20 5.201 -5.065 -2.863 1.00 1.70 C ATOM 378 CZ PHE A 20 5.670 -3.876 -2.271 1.00 1.97 C ATOM 0 H PHE A 20 -0.881 -3.915 -3.540 1.00 0.60 H new ATOM 0 HA PHE A 20 1.292 -2.767 -4.686 1.00 0.78 H new ATOM 0 HB2 PHE A 20 0.949 -3.753 -2.353 1.00 0.97 H new ATOM 0 HB3 PHE A 20 1.217 -5.343 -3.041 1.00 0.97 H new ATOM 0 HD1 PHE A 20 2.767 -2.117 -2.188 1.00 2.96 H new ATOM 0 HD2 PHE A 20 3.487 -6.082 -3.697 1.00 1.57 H new ATOM 0 HE1 PHE A 20 5.198 -1.832 -1.765 1.00 3.21 H new ATOM 0 HE2 PHE A 20 5.883 -5.882 -3.049 1.00 1.70 H new ATOM 0 HZ PHE A 20 6.697 -3.808 -1.943 1.00 1.97 H new ATOM 388 N HIS A 21 1.013 -5.858 -5.790 1.00 0.87 N ATOM 389 CA HIS A 21 1.471 -6.768 -6.832 1.00 1.07 C ATOM 390 C HIS A 21 1.351 -6.144 -8.228 1.00 1.13 C ATOM 391 O HIS A 21 2.207 -6.394 -9.075 1.00 1.36 O ATOM 392 CB HIS A 21 0.720 -8.100 -6.738 1.00 1.13 C ATOM 393 CG HIS A 21 1.010 -8.861 -5.469 1.00 2.27 C ATOM 394 ND1 HIS A 21 0.084 -9.249 -4.531 1.00 3.15 N ATOM 395 CD2 HIS A 21 2.238 -9.294 -5.040 1.00 3.67 C ATOM 396 CE1 HIS A 21 0.739 -9.912 -3.564 1.00 4.59 C ATOM 397 NE2 HIS A 21 2.061 -9.951 -3.817 1.00 4.93 N ATOM 0 H HIS A 21 0.257 -6.229 -5.214 1.00 0.87 H new ATOM 0 HA HIS A 21 2.531 -6.962 -6.671 1.00 1.07 H new ATOM 0 HB2 HIS A 21 -0.351 -7.910 -6.803 1.00 1.13 H new ATOM 0 HB3 HIS A 21 0.986 -8.720 -7.594 1.00 1.13 H new ATOM 0 HD1 HIS A 21 -0.919 -9.067 -4.563 1.00 3.15 H new ATOM 0 HD2 HIS A 21 3.177 -9.153 -5.555 1.00 3.67 H new ATOM 0 HE1 HIS A 21 0.268 -10.355 -2.699 1.00 4.59 H new ATOM 405 N PHE A 22 0.319 -5.331 -8.471 1.00 0.99 N ATOM 406 CA PHE A 22 0.162 -4.575 -9.690 1.00 1.08 C ATOM 407 C PHE A 22 0.954 -3.263 -9.594 1.00 1.01 C ATOM 408 O PHE A 22 1.953 -3.067 -10.285 1.00 1.60 O ATOM 409 CB PHE A 22 -1.338 -4.314 -9.869 1.00 1.05 C ATOM 410 CG PHE A 22 -2.137 -5.486 -10.402 1.00 1.36 C ATOM 411 CD1 PHE A 22 -1.936 -5.928 -11.723 1.00 2.71 C ATOM 412 CD2 PHE A 22 -3.136 -6.084 -9.612 1.00 1.88 C ATOM 413 CE1 PHE A 22 -2.715 -6.976 -12.242 1.00 2.94 C ATOM 414 CE2 PHE A 22 -3.922 -7.124 -10.134 1.00 2.13 C ATOM 415 CZ PHE A 22 -3.710 -7.574 -11.449 1.00 2.04 C ATOM 0 H PHE A 22 -0.439 -5.186 -7.804 1.00 0.99 H new ATOM 0 HA PHE A 22 0.548 -5.121 -10.551 1.00 1.08 H new ATOM 0 HB2 PHE A 22 -1.756 -4.017 -8.907 1.00 1.05 H new ATOM 0 HB3 PHE A 22 -1.465 -3.470 -10.546 1.00 1.05 H new ATOM 0 HD1 PHE A 22 -1.182 -5.461 -12.339 1.00 2.71 H new ATOM 0 HD2 PHE A 22 -3.299 -5.742 -8.601 1.00 1.88 H new ATOM 0 HE1 PHE A 22 -2.549 -7.323 -13.251 1.00 2.94 H new ATOM 0 HE2 PHE A 22 -4.690 -7.578 -9.525 1.00 2.13 H new ATOM 0 HZ PHE A 22 -4.310 -8.378 -11.849 1.00 2.04 H new ATOM 425 N ASN A 23 0.486 -2.338 -8.752 1.00 0.88 N ATOM 426 CA ASN A 23 1.067 -1.013 -8.601 1.00 1.14 C ATOM 427 C ASN A 23 2.333 -1.114 -7.763 1.00 0.85 C ATOM 428 O ASN A 23 2.383 -0.764 -6.592 1.00 0.99 O ATOM 429 CB ASN A 23 0.053 -0.010 -8.029 1.00 1.50 C ATOM 430 CG ASN A 23 -0.475 0.913 -9.118 1.00 1.75 C ATOM 431 OD1 ASN A 23 -1.536 0.676 -9.685 1.00 2.72 O ATOM 432 ND2 ASN A 23 0.269 1.968 -9.442 1.00 2.58 N ATOM 0 H ASN A 23 -0.321 -2.497 -8.149 1.00 0.88 H new ATOM 0 HA ASN A 23 1.339 -0.624 -9.582 1.00 1.14 H new ATOM 0 HB2 ASN A 23 -0.776 -0.548 -7.570 1.00 1.50 H new ATOM 0 HB3 ASN A 23 0.524 0.581 -7.243 1.00 1.50 H new ATOM 0 HD21 ASN A 23 -0.040 2.603 -10.178 1.00 2.58 H new ATOM 0 HD22 ASN A 23 1.148 2.142 -8.954 1.00 2.58 H new ATOM 439 N ARG A 24 3.405 -1.512 -8.431 1.00 0.83 N ATOM 440 CA ARG A 24 4.750 -1.561 -7.898 1.00 0.99 C ATOM 441 C ARG A 24 5.194 -0.197 -7.352 1.00 0.90 C ATOM 442 O ARG A 24 5.944 -0.156 -6.373 1.00 1.08 O ATOM 443 CB ARG A 24 5.638 -1.998 -9.085 1.00 1.69 C ATOM 444 CG ARG A 24 6.773 -2.991 -8.904 1.00 2.34 C ATOM 445 CD ARG A 24 7.623 -2.660 -7.687 1.00 2.09 C ATOM 446 NE ARG A 24 7.156 -3.482 -6.585 1.00 2.56 N ATOM 447 CZ ARG A 24 7.276 -3.235 -5.279 1.00 4.22 C ATOM 448 NH1 ARG A 24 7.072 -2.012 -4.788 1.00 5.53 N ATOM 449 NH2 ARG A 24 7.615 -4.240 -4.471 1.00 5.17 N ATOM 0 H ARG A 24 3.355 -1.822 -9.401 1.00 0.83 H new ATOM 0 HA ARG A 24 4.820 -2.251 -7.057 1.00 0.99 H new ATOM 0 HB2 ARG A 24 4.973 -2.412 -9.843 1.00 1.69 H new ATOM 0 HB3 ARG A 24 6.074 -1.092 -9.505 1.00 1.69 H new ATOM 0 HG2 ARG A 24 6.364 -3.996 -8.799 1.00 2.34 H new ATOM 0 HG3 ARG A 24 7.400 -2.993 -9.796 1.00 2.34 H new ATOM 0 HD2 ARG A 24 8.676 -2.856 -7.891 1.00 2.09 H new ATOM 0 HD3 ARG A 24 7.538 -1.602 -7.438 1.00 2.09 H new ATOM 0 HE ARG A 24 6.681 -4.349 -6.838 1.00 2.56 H new ATOM 0 HH11 ARG A 24 6.820 -1.247 -5.414 1.00 5.53 H new ATOM 0 HH12 ARG A 24 7.168 -1.842 -3.787 1.00 5.53 H new ATOM 0 HH21 ARG A 24 7.776 -5.171 -4.855 1.00 5.17 H new ATOM 0 HH22 ARG A 24 7.713 -4.078 -3.469 1.00 5.17 H new ATOM 463 N TYR A 25 4.741 0.905 -7.950 1.00 0.87 N ATOM 464 CA TYR A 25 4.945 2.255 -7.453 1.00 0.76 C ATOM 465 C TYR A 25 3.586 2.937 -7.335 1.00 0.65 C ATOM 466 O TYR A 25 2.672 2.621 -8.097 1.00 0.71 O ATOM 467 CB TYR A 25 5.843 3.023 -8.424 1.00 0.98 C ATOM 468 CG TYR A 25 7.284 2.556 -8.432 1.00 1.31 C ATOM 469 CD1 TYR A 25 8.197 3.071 -7.494 1.00 2.77 C ATOM 470 CD2 TYR A 25 7.719 1.631 -9.398 1.00 1.77 C ATOM 471 CE1 TYR A 25 9.538 2.653 -7.518 1.00 3.21 C ATOM 472 CE2 TYR A 25 9.057 1.204 -9.413 1.00 1.85 C ATOM 473 CZ TYR A 25 9.968 1.728 -8.483 1.00 2.17 C ATOM 474 OH TYR A 25 11.228 1.215 -8.387 1.00 2.59 O ATOM 0 H TYR A 25 4.207 0.876 -8.819 1.00 0.87 H new ATOM 0 HA TYR A 25 5.428 2.233 -6.476 1.00 0.76 H new ATOM 0 HB2 TYR A 25 5.436 2.929 -9.431 1.00 0.98 H new ATOM 0 HB3 TYR A 25 5.817 4.082 -8.167 1.00 0.98 H new ATOM 0 HD1 TYR A 25 7.867 3.787 -6.756 1.00 2.77 H new ATOM 0 HD2 TYR A 25 7.023 1.248 -10.130 1.00 1.77 H new ATOM 0 HE1 TYR A 25 10.238 3.043 -6.794 1.00 3.21 H new ATOM 0 HE2 TYR A 25 9.384 0.474 -10.139 1.00 1.85 H new ATOM 0 HH TYR A 25 11.383 0.588 -9.124 1.00 2.59 H new ATOM 484 N LEU A 26 3.462 3.855 -6.373 1.00 0.68 N ATOM 485 CA LEU A 26 2.253 4.624 -6.142 1.00 0.63 C ATOM 486 C LEU A 26 2.501 6.098 -6.456 1.00 0.70 C ATOM 487 O LEU A 26 3.527 6.648 -6.049 1.00 0.98 O ATOM 488 CB LEU A 26 1.822 4.490 -4.684 1.00 0.74 C ATOM 489 CG LEU A 26 0.942 3.263 -4.415 1.00 0.84 C ATOM 490 CD1 LEU A 26 0.557 3.286 -2.939 1.00 0.96 C ATOM 491 CD2 LEU A 26 -0.352 3.331 -5.228 1.00 0.93 C ATOM 0 H LEU A 26 4.217 4.083 -5.726 1.00 0.68 H new ATOM 0 HA LEU A 26 1.467 4.241 -6.793 1.00 0.63 H new ATOM 0 HB2 LEU A 26 2.710 4.435 -4.055 1.00 0.74 H new ATOM 0 HB3 LEU A 26 1.279 5.388 -4.390 1.00 0.74 H new ATOM 0 HG LEU A 26 1.492 2.362 -4.688 1.00 0.84 H new ATOM 0 HD11 LEU A 26 -0.071 2.424 -2.713 1.00 0.96 H new ATOM 0 HD12 LEU A 26 1.458 3.248 -2.327 1.00 0.96 H new ATOM 0 HD13 LEU A 26 0.008 4.202 -2.720 1.00 0.96 H new ATOM 0 HD21 LEU A 26 -0.959 2.450 -5.020 1.00 0.93 H new ATOM 0 HD22 LEU A 26 -0.908 4.228 -4.953 1.00 0.93 H new ATOM 0 HD23 LEU A 26 -0.113 3.364 -6.291 1.00 0.93 H new ATOM 503 N THR A 27 1.522 6.758 -7.074 1.00 0.71 N ATOM 504 CA THR A 27 1.539 8.187 -7.385 1.00 0.81 C ATOM 505 C THR A 27 0.565 8.926 -6.461 1.00 0.74 C ATOM 506 O THR A 27 -0.331 8.299 -5.907 1.00 0.70 O ATOM 507 CB THR A 27 1.155 8.398 -8.856 1.00 0.96 C ATOM 508 OG1 THR A 27 -0.146 7.902 -9.103 1.00 0.97 O ATOM 509 CG2 THR A 27 2.153 7.715 -9.796 1.00 1.09 C ATOM 0 H THR A 27 0.666 6.297 -7.382 1.00 0.71 H new ATOM 0 HA THR A 27 2.541 8.586 -7.226 1.00 0.81 H new ATOM 0 HB THR A 27 1.176 9.470 -9.051 1.00 0.96 H new ATOM 0 HG1 THR A 27 -0.377 8.045 -10.044 1.00 0.97 H new ATOM 0 HG21 THR A 27 1.853 7.883 -10.830 1.00 1.09 H new ATOM 0 HG22 THR A 27 3.148 8.131 -9.635 1.00 1.09 H new ATOM 0 HG23 THR A 27 2.170 6.644 -9.593 1.00 1.09 H new ATOM 517 N ARG A 28 0.725 10.245 -6.292 1.00 0.86 N ATOM 518 CA ARG A 28 -0.097 11.085 -5.425 1.00 0.86 C ATOM 519 C ARG A 28 -1.600 10.810 -5.587 1.00 0.81 C ATOM 520 O ARG A 28 -2.303 10.573 -4.605 1.00 0.76 O ATOM 521 CB ARG A 28 0.260 12.552 -5.723 1.00 1.04 C ATOM 522 CG ARG A 28 -0.444 13.595 -4.842 1.00 1.04 C ATOM 523 CD ARG A 28 -0.285 13.357 -3.335 1.00 1.94 C ATOM 524 NE ARG A 28 1.117 13.164 -2.930 1.00 2.89 N ATOM 525 CZ ARG A 28 1.485 12.763 -1.702 1.00 4.16 C ATOM 526 NH1 ARG A 28 0.637 12.894 -0.680 1.00 4.90 N ATOM 527 NH2 ARG A 28 2.682 12.201 -1.511 1.00 5.27 N ATOM 0 H ARG A 28 1.456 10.770 -6.773 1.00 0.86 H new ATOM 0 HA ARG A 28 0.117 10.852 -4.382 1.00 0.86 H new ATOM 0 HB2 ARG A 28 1.337 12.676 -5.612 1.00 1.04 H new ATOM 0 HB3 ARG A 28 0.021 12.762 -6.766 1.00 1.04 H new ATOM 0 HG2 ARG A 28 -0.053 14.583 -5.085 1.00 1.04 H new ATOM 0 HG3 ARG A 28 -1.506 13.603 -5.087 1.00 1.04 H new ATOM 0 HD2 ARG A 28 -0.701 14.206 -2.792 1.00 1.94 H new ATOM 0 HD3 ARG A 28 -0.865 12.480 -3.048 1.00 1.94 H new ATOM 0 HE ARG A 28 1.848 13.344 -3.618 1.00 2.89 H new ATOM 0 HH11 ARG A 28 -0.287 13.298 -0.833 1.00 4.90 H new ATOM 0 HH12 ARG A 28 0.913 12.591 0.254 1.00 4.90 H new ATOM 0 HH21 ARG A 28 3.318 12.076 -2.298 1.00 5.27 H new ATOM 0 HH22 ARG A 28 2.960 11.897 -0.578 1.00 5.27 H new ATOM 541 N ARG A 29 -2.091 10.837 -6.829 1.00 0.88 N ATOM 542 CA ARG A 29 -3.497 10.580 -7.115 1.00 0.92 C ATOM 543 C ARG A 29 -3.887 9.174 -6.661 1.00 0.80 C ATOM 544 O ARG A 29 -4.891 9.001 -5.972 1.00 0.80 O ATOM 545 CB ARG A 29 -3.782 10.761 -8.610 1.00 1.10 C ATOM 546 CG ARG A 29 -3.620 12.226 -9.035 1.00 2.49 C ATOM 547 CD ARG A 29 -3.960 12.400 -10.522 1.00 2.89 C ATOM 548 NE ARG A 29 -3.108 11.567 -11.388 1.00 3.40 N ATOM 549 CZ ARG A 29 -1.828 11.819 -11.708 1.00 4.53 C ATOM 550 NH1 ARG A 29 -1.234 12.933 -11.266 1.00 5.23 N ATOM 551 NH2 ARG A 29 -1.146 10.950 -12.463 1.00 5.77 N ATOM 0 H ARG A 29 -1.527 11.036 -7.655 1.00 0.88 H new ATOM 0 HA ARG A 29 -4.099 11.300 -6.560 1.00 0.92 H new ATOM 0 HB2 ARG A 29 -3.104 10.135 -9.190 1.00 1.10 H new ATOM 0 HB3 ARG A 29 -4.795 10.425 -8.833 1.00 1.10 H new ATOM 0 HG2 ARG A 29 -4.271 12.859 -8.432 1.00 2.49 H new ATOM 0 HG3 ARG A 29 -2.597 12.553 -8.850 1.00 2.49 H new ATOM 0 HD2 ARG A 29 -5.006 12.141 -10.687 1.00 2.89 H new ATOM 0 HD3 ARG A 29 -3.843 13.448 -10.800 1.00 2.89 H new ATOM 0 HE ARG A 29 -3.527 10.724 -11.780 1.00 3.40 H new ATOM 0 HH11 ARG A 29 -1.753 13.592 -10.686 1.00 5.23 H new ATOM 0 HH12 ARG A 29 -0.262 13.124 -11.509 1.00 5.23 H new ATOM 0 HH21 ARG A 29 -1.598 10.098 -12.795 1.00 5.77 H new ATOM 0 HH22 ARG A 29 -0.174 11.140 -12.707 1.00 5.77 H new ATOM 565 N ARG A 30 -3.085 8.167 -7.026 1.00 0.78 N ATOM 566 CA ARG A 30 -3.417 6.807 -6.642 1.00 0.74 C ATOM 567 C ARG A 30 -3.438 6.692 -5.113 1.00 0.63 C ATOM 568 O ARG A 30 -4.361 6.114 -4.548 1.00 0.67 O ATOM 569 CB ARG A 30 -2.511 5.772 -7.325 1.00 0.81 C ATOM 570 CG ARG A 30 -2.898 4.323 -6.972 1.00 1.25 C ATOM 571 CD ARG A 30 -4.309 3.907 -7.410 1.00 1.96 C ATOM 572 NE ARG A 30 -4.738 2.678 -6.728 1.00 1.94 N ATOM 573 CZ ARG A 30 -5.893 2.025 -6.921 1.00 2.85 C ATOM 574 NH1 ARG A 30 -6.812 2.476 -7.778 1.00 3.76 N ATOM 575 NH2 ARG A 30 -6.113 0.907 -6.229 1.00 3.88 N ATOM 0 H ARG A 30 -2.229 8.270 -7.570 1.00 0.78 H new ATOM 0 HA ARG A 30 -4.419 6.573 -7.000 1.00 0.74 H new ATOM 0 HB2 ARG A 30 -2.563 5.905 -8.406 1.00 0.81 H new ATOM 0 HB3 ARG A 30 -1.476 5.950 -7.031 1.00 0.81 H new ATOM 0 HG2 ARG A 30 -2.177 3.647 -7.431 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -2.815 4.193 -5.893 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -5.012 4.711 -7.192 1.00 1.96 H new ATOM 0 HD3 ARG A 30 -4.327 3.752 -8.489 1.00 1.96 H new ATOM 0 HE ARG A 30 -4.095 2.284 -6.041 1.00 1.94 H new ATOM 0 HH11 ARG A 30 -6.643 3.334 -8.302 1.00 3.76 H new ATOM 0 HH12 ARG A 30 -7.683 1.962 -7.908 1.00 3.76 H new ATOM 0 HH21 ARG A 30 -5.411 0.568 -5.572 1.00 3.88 H new ATOM 0 HH22 ARG A 30 -6.983 0.391 -6.357 1.00 3.88 H new ATOM 589 N ARG A 31 -2.477 7.325 -4.430 1.00 0.57 N ATOM 590 CA ARG A 31 -2.456 7.397 -2.978 1.00 0.49 C ATOM 591 C ARG A 31 -3.753 8.006 -2.442 1.00 0.48 C ATOM 592 O ARG A 31 -4.334 7.426 -1.531 1.00 0.48 O ATOM 593 CB ARG A 31 -1.217 8.130 -2.459 1.00 0.58 C ATOM 594 CG ARG A 31 0.057 7.330 -2.750 1.00 0.99 C ATOM 595 CD ARG A 31 1.329 8.074 -2.326 1.00 1.49 C ATOM 596 NE ARG A 31 2.452 7.784 -3.224 1.00 2.73 N ATOM 597 CZ ARG A 31 3.718 8.171 -3.013 1.00 3.45 C ATOM 598 NH1 ARG A 31 4.039 8.875 -1.920 1.00 3.69 N ATOM 599 NH2 ARG A 31 4.657 7.852 -3.911 1.00 4.82 N ATOM 0 H ARG A 31 -1.693 7.801 -4.877 1.00 0.57 H new ATOM 0 HA ARG A 31 -2.391 6.378 -2.597 1.00 0.49 H new ATOM 0 HB2 ARG A 31 -1.149 9.112 -2.927 1.00 0.58 H new ATOM 0 HB3 ARG A 31 -1.310 8.294 -1.385 1.00 0.58 H new ATOM 0 HG2 ARG A 31 0.009 6.374 -2.229 1.00 0.99 H new ATOM 0 HG3 ARG A 31 0.108 7.109 -3.816 1.00 0.99 H new ATOM 0 HD2 ARG A 31 1.137 9.147 -2.318 1.00 1.49 H new ATOM 0 HD3 ARG A 31 1.595 7.790 -1.308 1.00 1.49 H new ATOM 0 HE ARG A 31 2.255 7.249 -4.070 1.00 2.73 H new ATOM 0 HH11 ARG A 31 3.318 9.120 -1.241 1.00 3.69 H new ATOM 0 HH12 ARG A 31 5.004 9.166 -1.766 1.00 3.69 H new ATOM 0 HH21 ARG A 31 4.406 7.320 -4.744 1.00 4.82 H new ATOM 0 HH22 ARG A 31 5.624 8.141 -3.762 1.00 4.82 H new ATOM 613 N ILE A 32 -4.250 9.110 -3.011 1.00 0.54 N ATOM 614 CA ILE A 32 -5.573 9.619 -2.641 1.00 0.61 C ATOM 615 C ILE A 32 -6.637 8.522 -2.777 1.00 0.60 C ATOM 616 O ILE A 32 -7.319 8.198 -1.801 1.00 0.63 O ATOM 617 CB ILE A 32 -5.924 10.897 -3.434 1.00 0.79 C ATOM 618 CG1 ILE A 32 -5.155 12.075 -2.821 1.00 0.92 C ATOM 619 CG2 ILE A 32 -7.434 11.196 -3.424 1.00 0.93 C ATOM 620 CD1 ILE A 32 -5.114 13.313 -3.723 1.00 2.39 C ATOM 0 H ILE A 32 -3.764 9.660 -3.719 1.00 0.54 H new ATOM 0 HA ILE A 32 -5.551 9.908 -1.590 1.00 0.61 H new ATOM 0 HB ILE A 32 -5.638 10.745 -4.475 1.00 0.79 H new ATOM 0 HG12 ILE A 32 -5.615 12.343 -1.870 1.00 0.92 H new ATOM 0 HG13 ILE A 32 -4.135 11.759 -2.604 1.00 0.92 H new ATOM 0 HG21 ILE A 32 -7.629 12.104 -3.995 1.00 0.93 H new ATOM 0 HG22 ILE A 32 -7.973 10.362 -3.873 1.00 0.93 H new ATOM 0 HG23 ILE A 32 -7.771 11.334 -2.397 1.00 0.93 H new ATOM 0 HD11 ILE A 32 -4.555 14.106 -3.227 1.00 2.39 H new ATOM 0 HD12 ILE A 32 -4.627 13.061 -4.665 1.00 2.39 H new ATOM 0 HD13 ILE A 32 -6.131 13.654 -3.919 1.00 2.39 H new ATOM 632 N GLU A 33 -6.810 7.957 -3.977 1.00 0.67 N ATOM 633 CA GLU A 33 -7.958 7.088 -4.196 1.00 0.77 C ATOM 634 C GLU A 33 -7.899 5.833 -3.318 1.00 0.73 C ATOM 635 O GLU A 33 -8.907 5.446 -2.721 1.00 0.81 O ATOM 636 CB GLU A 33 -8.236 6.847 -5.688 1.00 1.06 C ATOM 637 CG GLU A 33 -7.201 5.941 -6.350 1.00 1.49 C ATOM 638 CD GLU A 33 -7.179 6.055 -7.869 1.00 1.97 C ATOM 639 OE1 GLU A 33 -7.153 7.200 -8.367 1.00 2.44 O ATOM 640 OE2 GLU A 33 -7.116 4.978 -8.504 1.00 3.22 O ATOM 0 H GLU A 33 -6.193 8.082 -4.780 1.00 0.67 H new ATOM 0 HA GLU A 33 -8.851 7.612 -3.854 1.00 0.77 H new ATOM 0 HB2 GLU A 33 -9.225 6.402 -5.800 1.00 1.06 H new ATOM 0 HB3 GLU A 33 -8.257 7.805 -6.207 1.00 1.06 H new ATOM 0 HG2 GLU A 33 -6.213 6.186 -5.961 1.00 1.49 H new ATOM 0 HG3 GLU A 33 -7.405 4.907 -6.074 1.00 1.49 H new ATOM 647 N ILE A 34 -6.718 5.222 -3.184 1.00 0.69 N ATOM 648 CA ILE A 34 -6.559 4.013 -2.391 1.00 0.71 C ATOM 649 C ILE A 34 -6.672 4.345 -0.901 1.00 0.61 C ATOM 650 O ILE A 34 -7.312 3.598 -0.156 1.00 0.65 O ATOM 651 CB ILE A 34 -5.303 3.215 -2.804 1.00 0.91 C ATOM 652 CG1 ILE A 34 -5.270 1.851 -2.096 1.00 0.88 C ATOM 653 CG2 ILE A 34 -3.974 3.981 -2.697 1.00 1.60 C ATOM 654 CD1 ILE A 34 -4.522 1.874 -0.765 1.00 2.20 C ATOM 0 H ILE A 34 -5.857 5.552 -3.620 1.00 0.69 H new ATOM 0 HA ILE A 34 -7.377 3.323 -2.600 1.00 0.71 H new ATOM 0 HB ILE A 34 -5.400 3.044 -3.876 1.00 0.91 H new ATOM 0 HG12 ILE A 34 -6.293 1.515 -1.923 1.00 0.88 H new ATOM 0 HG13 ILE A 34 -4.801 1.120 -2.755 1.00 0.88 H new ATOM 0 HG21 ILE A 34 -3.155 3.333 -3.009 1.00 1.60 H new ATOM 0 HG22 ILE A 34 -4.008 4.860 -3.341 1.00 1.60 H new ATOM 0 HG23 ILE A 34 -3.816 4.293 -1.665 1.00 1.60 H new ATOM 0 HD11 ILE A 34 -4.539 0.879 -0.321 1.00 2.20 H new ATOM 0 HD12 ILE A 34 -3.489 2.179 -0.933 1.00 2.20 H new ATOM 0 HD13 ILE A 34 -5.004 2.581 -0.089 1.00 2.20 H new ATOM 666 N ALA A 35 -6.106 5.482 -0.471 1.00 0.58 N ATOM 667 CA ALA A 35 -6.286 5.978 0.884 1.00 0.60 C ATOM 668 C ALA A 35 -7.762 5.994 1.241 1.00 0.65 C ATOM 669 O ALA A 35 -8.147 5.384 2.235 1.00 0.84 O ATOM 670 CB ALA A 35 -5.678 7.373 1.061 1.00 0.56 C ATOM 0 H ALA A 35 -5.516 6.074 -1.055 1.00 0.58 H new ATOM 0 HA ALA A 35 -5.761 5.303 1.560 1.00 0.60 H new ATOM 0 HB1 ALA A 35 -5.832 7.710 2.086 1.00 0.56 H new ATOM 0 HB2 ALA A 35 -4.610 7.334 0.849 1.00 0.56 H new ATOM 0 HB3 ALA A 35 -6.159 8.069 0.374 1.00 0.56 H new ATOM 676 N HIS A 36 -8.596 6.663 0.438 1.00 0.56 N ATOM 677 CA HIS A 36 -9.997 6.748 0.829 1.00 0.72 C ATOM 678 C HIS A 36 -10.684 5.394 0.697 1.00 0.87 C ATOM 679 O HIS A 36 -11.412 4.994 1.602 1.00 1.41 O ATOM 680 CB HIS A 36 -10.749 7.931 0.211 1.00 0.92 C ATOM 681 CG HIS A 36 -10.667 8.125 -1.279 1.00 1.44 C ATOM 682 ND1 HIS A 36 -11.292 7.358 -2.239 1.00 3.15 N ATOM 683 CD2 HIS A 36 -10.280 9.293 -1.878 1.00 1.83 C ATOM 684 CE1 HIS A 36 -11.267 8.057 -3.389 1.00 3.95 C ATOM 685 NE2 HIS A 36 -10.664 9.244 -3.218 1.00 3.13 N ATOM 0 H HIS A 36 -8.343 7.126 -0.435 1.00 0.56 H new ATOM 0 HA HIS A 36 -10.025 6.992 1.891 1.00 0.72 H new ATOM 0 HB2 HIS A 36 -11.802 7.832 0.477 1.00 0.92 H new ATOM 0 HB3 HIS A 36 -10.385 8.842 0.686 1.00 0.92 H new ATOM 0 HD2 HIS A 36 -9.766 10.112 -1.396 1.00 1.83 H new ATOM 0 HE1 HIS A 36 -11.678 7.709 -4.325 1.00 3.95 H new ATOM 0 HE2 HIS A 36 -10.516 9.964 -3.925 1.00 3.13 H new ATOM 693 N ALA A 37 -10.406 4.663 -0.389 1.00 0.71 N ATOM 694 CA ALA A 37 -10.937 3.320 -0.598 1.00 0.84 C ATOM 695 C ALA A 37 -10.808 2.450 0.659 1.00 0.86 C ATOM 696 O ALA A 37 -11.799 1.895 1.127 1.00 1.12 O ATOM 697 CB ALA A 37 -10.240 2.663 -1.790 1.00 0.85 C ATOM 0 H ALA A 37 -9.805 4.991 -1.146 1.00 0.71 H new ATOM 0 HA ALA A 37 -12.002 3.410 -0.814 1.00 0.84 H new ATOM 0 HB1 ALA A 37 -10.642 1.661 -1.939 1.00 0.85 H new ATOM 0 HB2 ALA A 37 -10.411 3.260 -2.686 1.00 0.85 H new ATOM 0 HB3 ALA A 37 -9.169 2.599 -1.596 1.00 0.85 H new ATOM 703 N LEU A 38 -9.596 2.336 1.212 1.00 0.71 N ATOM 704 CA LEU A 38 -9.332 1.529 2.399 1.00 0.91 C ATOM 705 C LEU A 38 -9.366 2.339 3.706 1.00 1.05 C ATOM 706 O LEU A 38 -8.871 1.847 4.714 1.00 2.12 O ATOM 707 CB LEU A 38 -7.973 0.843 2.194 1.00 1.09 C ATOM 708 CG LEU A 38 -8.070 -0.563 1.591 1.00 1.12 C ATOM 709 CD1 LEU A 38 -8.917 -0.662 0.318 1.00 2.27 C ATOM 710 CD2 LEU A 38 -6.641 -0.978 1.264 1.00 1.47 C ATOM 0 H LEU A 38 -8.769 2.805 0.844 1.00 0.71 H new ATOM 0 HA LEU A 38 -10.126 0.791 2.512 1.00 0.91 H new ATOM 0 HB2 LEU A 38 -7.358 1.465 1.543 1.00 1.09 H new ATOM 0 HB3 LEU A 38 -7.460 0.781 3.154 1.00 1.09 H new ATOM 0 HG LEU A 38 -8.568 -1.207 2.315 1.00 1.12 H new ATOM 0 HD11 LEU A 38 -8.926 -1.694 -0.034 1.00 2.27 H new ATOM 0 HD12 LEU A 38 -9.937 -0.343 0.534 1.00 2.27 H new ATOM 0 HD13 LEU A 38 -8.491 -0.020 -0.453 1.00 2.27 H new ATOM 0 HD21 LEU A 38 -6.643 -1.977 0.829 1.00 1.47 H new ATOM 0 HD22 LEU A 38 -6.211 -0.273 0.552 1.00 1.47 H new ATOM 0 HD23 LEU A 38 -6.045 -0.981 2.177 1.00 1.47 H new ATOM 722 N CYS A 39 -9.922 3.559 3.722 1.00 0.72 N ATOM 723 CA CYS A 39 -9.905 4.467 4.883 1.00 0.70 C ATOM 724 C CYS A 39 -8.526 4.579 5.565 1.00 0.66 C ATOM 725 O CYS A 39 -8.404 4.805 6.768 1.00 0.84 O ATOM 726 CB CYS A 39 -11.056 4.178 5.863 1.00 0.89 C ATOM 727 SG CYS A 39 -10.758 2.731 6.914 1.00 2.51 S ATOM 0 H CYS A 39 -10.406 3.952 2.914 1.00 0.72 H new ATOM 0 HA CYS A 39 -10.089 5.465 4.485 1.00 0.70 H new ATOM 0 HB2 CYS A 39 -11.213 5.052 6.496 1.00 0.89 H new ATOM 0 HB3 CYS A 39 -11.975 4.024 5.298 1.00 0.89 H new ATOM 0 HG CYS A 39 -9.905 1.941 6.333 1.00 2.51 H new ATOM 733 N LEU A 40 -7.479 4.494 4.747 1.00 0.59 N ATOM 734 CA LEU A 40 -6.074 4.676 5.074 1.00 0.55 C ATOM 735 C LEU A 40 -5.666 6.141 4.855 1.00 0.52 C ATOM 736 O LEU A 40 -6.495 6.983 4.521 1.00 0.65 O ATOM 737 CB LEU A 40 -5.274 3.704 4.185 1.00 0.66 C ATOM 738 CG LEU A 40 -4.777 2.470 4.945 1.00 0.85 C ATOM 739 CD1 LEU A 40 -5.832 1.716 5.749 1.00 1.14 C ATOM 740 CD2 LEU A 40 -4.110 1.493 3.975 1.00 1.09 C ATOM 0 H LEU A 40 -7.607 4.278 3.758 1.00 0.59 H new ATOM 0 HA LEU A 40 -5.872 4.457 6.122 1.00 0.55 H new ATOM 0 HB2 LEU A 40 -5.900 3.383 3.352 1.00 0.66 H new ATOM 0 HB3 LEU A 40 -4.420 4.230 3.758 1.00 0.66 H new ATOM 0 HG LEU A 40 -4.074 2.867 5.677 1.00 0.85 H new ATOM 0 HD11 LEU A 40 -5.370 0.862 6.245 1.00 1.14 H new ATOM 0 HD12 LEU A 40 -6.263 2.381 6.497 1.00 1.14 H new ATOM 0 HD13 LEU A 40 -6.618 1.365 5.080 1.00 1.14 H new ATOM 0 HD21 LEU A 40 -3.759 0.618 4.523 1.00 1.09 H new ATOM 0 HD22 LEU A 40 -4.831 1.182 3.219 1.00 1.09 H new ATOM 0 HD23 LEU A 40 -3.264 1.981 3.491 1.00 1.09 H new ATOM 752 N THR A 41 -4.377 6.458 5.053 1.00 0.59 N ATOM 753 CA THR A 41 -3.811 7.767 4.739 1.00 0.64 C ATOM 754 C THR A 41 -2.479 7.599 4.009 1.00 0.58 C ATOM 755 O THR A 41 -1.757 6.626 4.229 1.00 0.63 O ATOM 756 CB THR A 41 -3.669 8.643 5.999 1.00 0.80 C ATOM 757 OG1 THR A 41 -3.076 7.940 7.081 1.00 0.91 O ATOM 758 CG2 THR A 41 -5.031 9.171 6.441 1.00 1.22 C ATOM 0 H THR A 41 -3.697 5.803 5.439 1.00 0.59 H new ATOM 0 HA THR A 41 -4.500 8.290 4.076 1.00 0.64 H new ATOM 0 HB THR A 41 -3.014 9.472 5.729 1.00 0.80 H new ATOM 0 HG1 THR A 41 -3.004 8.534 7.857 1.00 0.91 H new ATOM 0 HG21 THR A 41 -4.911 9.787 7.332 1.00 1.22 H new ATOM 0 HG22 THR A 41 -5.466 9.770 5.641 1.00 1.22 H new ATOM 0 HG23 THR A 41 -5.691 8.333 6.666 1.00 1.22 H new ATOM 766 N GLU A 42 -2.154 8.571 3.150 1.00 0.71 N ATOM 767 CA GLU A 42 -1.032 8.513 2.228 1.00 0.79 C ATOM 768 C GLU A 42 0.265 8.228 2.970 1.00 0.71 C ATOM 769 O GLU A 42 1.062 7.398 2.546 1.00 0.66 O ATOM 770 CB GLU A 42 -0.939 9.819 1.427 1.00 1.12 C ATOM 771 CG GLU A 42 0.115 9.692 0.313 1.00 2.01 C ATOM 772 CD GLU A 42 1.466 10.327 0.601 1.00 3.01 C ATOM 773 OE1 GLU A 42 1.473 11.362 1.299 1.00 3.51 O ATOM 774 OE2 GLU A 42 2.450 9.958 -0.084 1.00 4.18 O ATOM 0 H GLU A 42 -2.683 9.440 3.081 1.00 0.71 H new ATOM 0 HA GLU A 42 -1.197 7.693 1.529 1.00 0.79 H new ATOM 0 HB2 GLU A 42 -1.910 10.056 0.992 1.00 1.12 H new ATOM 0 HB3 GLU A 42 -0.678 10.643 2.091 1.00 1.12 H new ATOM 0 HG2 GLU A 42 0.270 8.633 0.105 1.00 2.01 H new ATOM 0 HG3 GLU A 42 -0.289 10.139 -0.595 1.00 2.01 H new ATOM 781 N ARG A 43 0.463 8.897 4.106 1.00 0.78 N ATOM 782 CA ARG A 43 1.660 8.688 4.899 1.00 0.83 C ATOM 783 C ARG A 43 1.742 7.228 5.365 1.00 0.69 C ATOM 784 O ARG A 43 2.829 6.655 5.377 1.00 0.72 O ATOM 785 CB ARG A 43 1.719 9.693 6.059 1.00 0.99 C ATOM 786 CG ARG A 43 1.924 11.120 5.524 1.00 2.82 C ATOM 787 CD ARG A 43 1.953 12.191 6.625 1.00 3.60 C ATOM 788 NE ARG A 43 3.118 12.044 7.515 1.00 3.89 N ATOM 789 CZ ARG A 43 3.473 12.918 8.476 1.00 4.61 C ATOM 790 NH1 ARG A 43 2.745 14.022 8.675 1.00 5.24 N ATOM 791 NH2 ARG A 43 4.548 12.681 9.237 1.00 5.14 N ATOM 0 H ARG A 43 -0.188 9.582 4.490 1.00 0.78 H new ATOM 0 HA ARG A 43 2.541 8.872 4.284 1.00 0.83 H new ATOM 0 HB2 ARG A 43 0.797 9.644 6.638 1.00 0.99 H new ATOM 0 HB3 ARG A 43 2.533 9.431 6.734 1.00 0.99 H new ATOM 0 HG2 ARG A 43 2.860 11.159 4.966 1.00 2.82 H new ATOM 0 HG3 ARG A 43 1.124 11.354 4.822 1.00 2.82 H new ATOM 0 HD2 ARG A 43 1.971 13.180 6.167 1.00 3.60 H new ATOM 0 HD3 ARG A 43 1.038 12.129 7.214 1.00 3.60 H new ATOM 0 HE ARG A 43 3.701 11.216 7.394 1.00 3.89 H new ATOM 0 HH11 ARG A 43 1.922 14.201 8.099 1.00 5.24 H new ATOM 0 HH12 ARG A 43 3.012 14.685 9.402 1.00 5.24 H new ATOM 0 HH21 ARG A 43 5.101 11.837 9.090 1.00 5.14 H new ATOM 0 HH22 ARG A 43 4.814 13.345 9.964 1.00 5.14 H new ATOM 805 N GLN A 44 0.613 6.603 5.731 1.00 0.59 N ATOM 806 CA GLN A 44 0.649 5.213 6.181 1.00 0.55 C ATOM 807 C GLN A 44 0.921 4.292 4.996 1.00 0.54 C ATOM 808 O GLN A 44 1.731 3.376 5.099 1.00 0.66 O ATOM 809 CB GLN A 44 -0.582 4.833 7.026 1.00 0.64 C ATOM 810 CG GLN A 44 -1.693 4.021 6.345 1.00 1.20 C ATOM 811 CD GLN A 44 -1.318 2.562 6.076 1.00 2.69 C ATOM 812 OE1 GLN A 44 -1.225 2.142 4.930 1.00 4.06 O ATOM 813 NE2 GLN A 44 -1.099 1.774 7.119 1.00 3.35 N ATOM 0 H GLN A 44 -0.313 7.030 5.724 1.00 0.59 H new ATOM 0 HA GLN A 44 1.481 5.083 6.873 1.00 0.55 H new ATOM 0 HB2 GLN A 44 -0.234 4.266 7.890 1.00 0.64 H new ATOM 0 HB3 GLN A 44 -1.025 5.754 7.406 1.00 0.64 H new ATOM 0 HG2 GLN A 44 -2.585 4.047 6.971 1.00 1.20 H new ATOM 0 HG3 GLN A 44 -1.953 4.499 5.401 1.00 1.20 H new ATOM 0 HE21 GLN A 44 -1.182 2.146 8.065 1.00 3.35 H new ATOM 0 HE22 GLN A 44 -0.847 0.796 6.975 1.00 3.35 H new ATOM 822 N ILE A 45 0.290 4.583 3.858 1.00 0.48 N ATOM 823 CA ILE A 45 0.538 3.879 2.608 1.00 0.52 C ATOM 824 C ILE A 45 2.024 3.965 2.252 1.00 0.58 C ATOM 825 O ILE A 45 2.627 2.964 1.870 1.00 0.70 O ATOM 826 CB ILE A 45 -0.401 4.437 1.530 1.00 0.53 C ATOM 827 CG1 ILE A 45 -1.813 3.924 1.843 1.00 0.61 C ATOM 828 CG2 ILE A 45 0.015 4.016 0.117 1.00 0.66 C ATOM 829 CD1 ILE A 45 -2.907 4.700 1.118 1.00 1.72 C ATOM 0 H ILE A 45 -0.412 5.319 3.781 1.00 0.48 H new ATOM 0 HA ILE A 45 0.316 2.816 2.698 1.00 0.52 H new ATOM 0 HB ILE A 45 -0.360 5.526 1.548 1.00 0.53 H new ATOM 0 HG12 ILE A 45 -1.880 2.871 1.568 1.00 0.61 H new ATOM 0 HG13 ILE A 45 -1.985 3.984 2.918 1.00 0.61 H new ATOM 0 HG21 ILE A 45 -0.682 4.437 -0.608 1.00 0.66 H new ATOM 0 HG22 ILE A 45 1.020 4.383 -0.091 1.00 0.66 H new ATOM 0 HG23 ILE A 45 0.003 2.929 0.043 1.00 0.66 H new ATOM 0 HD11 ILE A 45 -3.881 4.288 1.382 1.00 1.72 H new ATOM 0 HD12 ILE A 45 -2.865 5.749 1.412 1.00 1.72 H new ATOM 0 HD13 ILE A 45 -2.758 4.619 0.041 1.00 1.72 H new ATOM 841 N LYS A 46 2.647 5.128 2.441 1.00 0.54 N ATOM 842 CA LYS A 46 4.085 5.282 2.297 1.00 0.65 C ATOM 843 C LYS A 46 4.836 4.328 3.222 1.00 0.67 C ATOM 844 O LYS A 46 5.810 3.719 2.777 1.00 0.91 O ATOM 845 CB LYS A 46 4.510 6.744 2.533 1.00 0.72 C ATOM 846 CG LYS A 46 5.082 7.412 1.272 1.00 1.41 C ATOM 847 CD LYS A 46 6.613 7.577 1.225 1.00 1.61 C ATOM 848 CE LYS A 46 7.475 6.299 1.229 1.00 2.47 C ATOM 849 NZ LYS A 46 7.672 5.730 2.579 1.00 3.51 N ATOM 0 H LYS A 46 2.163 5.988 2.699 1.00 0.54 H new ATOM 0 HA LYS A 46 4.350 5.022 1.272 1.00 0.65 H new ATOM 0 HB2 LYS A 46 3.650 7.315 2.882 1.00 0.72 H new ATOM 0 HB3 LYS A 46 5.257 6.776 3.326 1.00 0.72 H new ATOM 0 HG2 LYS A 46 4.774 6.828 0.405 1.00 1.41 H new ATOM 0 HG3 LYS A 46 4.628 8.398 1.170 1.00 1.41 H new ATOM 0 HD2 LYS A 46 6.861 8.145 0.329 1.00 1.61 H new ATOM 0 HD3 LYS A 46 6.911 8.184 2.080 1.00 1.61 H new ATOM 0 HE2 LYS A 46 7.005 5.550 0.592 1.00 2.47 H new ATOM 0 HE3 LYS A 46 8.448 6.524 0.792 1.00 2.47 H new ATOM 0 HZ1 LYS A 46 8.677 5.502 2.716 1.00 3.51 H new ATOM 0 HZ2 LYS A 46 7.373 6.423 3.295 1.00 3.51 H new ATOM 0 HZ3 LYS A 46 7.104 4.864 2.677 1.00 3.51 H new ATOM 863 N ILE A 47 4.470 4.242 4.504 1.00 0.55 N ATOM 864 CA ILE A 47 5.127 3.304 5.413 1.00 0.57 C ATOM 865 C ILE A 47 4.936 1.863 4.925 1.00 0.59 C ATOM 866 O ILE A 47 5.907 1.112 4.834 1.00 0.63 O ATOM 867 CB ILE A 47 4.681 3.509 6.877 1.00 0.52 C ATOM 868 CG1 ILE A 47 4.992 4.923 7.406 1.00 0.84 C ATOM 869 CG2 ILE A 47 5.329 2.475 7.813 1.00 0.89 C ATOM 870 CD1 ILE A 47 6.445 5.384 7.239 1.00 1.53 C ATOM 0 H ILE A 47 3.732 4.803 4.930 1.00 0.55 H new ATOM 0 HA ILE A 47 6.197 3.509 5.403 1.00 0.57 H new ATOM 0 HB ILE A 47 3.599 3.376 6.873 1.00 0.52 H new ATOM 0 HG12 ILE A 47 4.342 5.634 6.896 1.00 0.84 H new ATOM 0 HG13 ILE A 47 4.736 4.961 8.465 1.00 0.84 H new ATOM 0 HG21 ILE A 47 4.993 2.649 8.835 1.00 0.89 H new ATOM 0 HG22 ILE A 47 5.040 1.471 7.502 1.00 0.89 H new ATOM 0 HG23 ILE A 47 6.414 2.571 7.766 1.00 0.89 H new ATOM 0 HD11 ILE A 47 6.556 6.390 7.643 1.00 1.53 H new ATOM 0 HD12 ILE A 47 7.107 4.703 7.774 1.00 1.53 H new ATOM 0 HD13 ILE A 47 6.706 5.387 6.181 1.00 1.53 H new ATOM 882 N TRP A 48 3.709 1.445 4.613 1.00 0.59 N ATOM 883 CA TRP A 48 3.459 0.051 4.282 1.00 0.61 C ATOM 884 C TRP A 48 4.072 -0.334 2.923 1.00 0.61 C ATOM 885 O TRP A 48 4.748 -1.359 2.854 1.00 0.62 O ATOM 886 CB TRP A 48 1.975 -0.299 4.446 1.00 0.53 C ATOM 887 CG TRP A 48 1.657 -1.757 4.283 1.00 0.61 C ATOM 888 CD1 TRP A 48 1.567 -2.696 5.253 1.00 0.83 C ATOM 889 CD2 TRP A 48 1.435 -2.465 3.037 1.00 0.60 C ATOM 890 NE1 TRP A 48 1.273 -3.924 4.684 1.00 0.93 N ATOM 891 CE2 TRP A 48 1.205 -3.844 3.307 1.00 0.78 C ATOM 892 CE3 TRP A 48 1.316 -2.043 1.706 1.00 0.57 C ATOM 893 CZ2 TRP A 48 0.923 -4.761 2.279 1.00 0.82 C ATOM 894 CZ3 TRP A 48 1.108 -2.951 0.668 1.00 0.64 C ATOM 895 CH2 TRP A 48 0.939 -4.307 0.953 1.00 0.70 C ATOM 0 H TRP A 48 2.886 2.046 4.584 1.00 0.59 H new ATOM 0 HA TRP A 48 3.981 -0.580 5.002 1.00 0.61 H new ATOM 0 HB2 TRP A 48 1.646 0.023 5.434 1.00 0.53 H new ATOM 0 HB3 TRP A 48 1.398 0.269 3.717 1.00 0.53 H new ATOM 0 HD1 TRP A 48 1.703 -2.516 6.309 1.00 0.83 H new ATOM 0 HE1 TRP A 48 1.125 -4.781 5.216 1.00 0.93 H new ATOM 0 HE3 TRP A 48 1.387 -0.990 1.479 1.00 0.57 H new ATOM 0 HZ2 TRP A 48 0.699 -5.793 2.506 1.00 0.82 H new ATOM 0 HZ3 TRP A 48 1.078 -2.605 -0.355 1.00 0.64 H new ATOM 0 HH2 TRP A 48 0.819 -5.013 0.144 1.00 0.70 H new ATOM 906 N PHE A 49 3.923 0.480 1.864 1.00 0.60 N ATOM 907 CA PHE A 49 4.611 0.208 0.594 1.00 0.59 C ATOM 908 C PHE A 49 6.123 0.158 0.831 1.00 0.59 C ATOM 909 O PHE A 49 6.776 -0.737 0.305 1.00 0.65 O ATOM 910 CB PHE A 49 4.249 1.166 -0.568 1.00 0.64 C ATOM 911 CG PHE A 49 3.008 0.777 -1.367 1.00 0.58 C ATOM 912 CD1 PHE A 49 1.790 0.701 -0.664 1.00 0.58 C ATOM 913 CD2 PHE A 49 3.043 0.445 -2.733 1.00 0.62 C ATOM 914 CE1 PHE A 49 0.644 0.175 -1.276 1.00 0.56 C ATOM 915 CE2 PHE A 49 1.877 -0.046 -3.352 1.00 0.63 C ATOM 916 CZ PHE A 49 0.701 -0.246 -2.610 1.00 0.58 C ATOM 0 H PHE A 49 3.342 1.318 1.862 1.00 0.60 H new ATOM 0 HA PHE A 49 4.251 -0.764 0.255 1.00 0.59 H new ATOM 0 HB2 PHE A 49 4.101 2.166 -0.161 1.00 0.64 H new ATOM 0 HB3 PHE A 49 5.098 1.222 -1.250 1.00 0.64 H new ATOM 0 HD1 PHE A 49 1.739 1.051 0.356 1.00 0.58 H new ATOM 0 HD2 PHE A 49 3.954 0.565 -3.301 1.00 0.62 H new ATOM 0 HE1 PHE A 49 -0.279 0.095 -0.721 1.00 0.56 H new ATOM 0 HE2 PHE A 49 1.887 -0.271 -4.408 1.00 0.63 H new ATOM 0 HZ PHE A 49 -0.154 -0.722 -3.066 1.00 0.58 H new ATOM 926 N GLN A 50 6.679 1.068 1.643 1.00 0.77 N ATOM 927 CA GLN A 50 8.092 1.036 2.012 1.00 0.74 C ATOM 928 C GLN A 50 8.477 -0.297 2.661 1.00 0.70 C ATOM 929 O GLN A 50 9.406 -0.955 2.194 1.00 0.71 O ATOM 930 CB GLN A 50 8.411 2.237 2.909 1.00 0.89 C ATOM 931 CG GLN A 50 9.840 2.293 3.454 1.00 0.67 C ATOM 932 CD GLN A 50 10.018 3.579 4.255 1.00 1.67 C ATOM 933 OE1 GLN A 50 9.829 4.669 3.716 1.00 2.96 O ATOM 934 NE2 GLN A 50 10.310 3.480 5.548 1.00 1.98 N ATOM 0 H GLN A 50 6.160 1.842 2.058 1.00 0.77 H new ATOM 0 HA GLN A 50 8.698 1.113 1.109 1.00 0.74 H new ATOM 0 HB2 GLN A 50 8.220 3.150 2.345 1.00 0.89 H new ATOM 0 HB3 GLN A 50 7.720 2.232 3.752 1.00 0.89 H new ATOM 0 HG2 GLN A 50 10.036 1.426 4.085 1.00 0.67 H new ATOM 0 HG3 GLN A 50 10.557 2.258 2.634 1.00 0.67 H new ATOM 0 HE21 GLN A 50 10.462 2.563 5.968 1.00 1.98 H new ATOM 0 HE22 GLN A 50 10.382 4.321 6.120 1.00 1.98 H new ATOM 943 N ASN A 51 7.768 -0.717 3.710 1.00 0.73 N ATOM 944 CA ASN A 51 8.060 -1.986 4.377 1.00 0.78 C ATOM 945 C ASN A 51 7.963 -3.142 3.382 1.00 0.75 C ATOM 946 O ASN A 51 8.890 -3.938 3.273 1.00 0.89 O ATOM 947 CB ASN A 51 7.129 -2.216 5.576 1.00 0.85 C ATOM 948 CG ASN A 51 7.589 -1.461 6.818 1.00 1.81 C ATOM 949 OD1 ASN A 51 8.207 -2.036 7.705 1.00 2.62 O ATOM 950 ND2 ASN A 51 7.301 -0.167 6.904 1.00 2.96 N ATOM 0 H ASN A 51 6.989 -0.198 4.115 1.00 0.73 H new ATOM 0 HA ASN A 51 9.080 -1.940 4.759 1.00 0.78 H new ATOM 0 HB2 ASN A 51 6.119 -1.900 5.315 1.00 0.85 H new ATOM 0 HB3 ASN A 51 7.082 -3.282 5.798 1.00 0.85 H new ATOM 0 HD21 ASN A 51 7.596 0.368 7.721 1.00 2.96 H new ATOM 0 HD22 ASN A 51 6.785 0.292 6.153 1.00 2.96 H new ATOM 957 N ARG A 52 6.866 -3.226 2.626 1.00 0.64 N ATOM 958 CA ARG A 52 6.614 -4.268 1.661 1.00 0.68 C ATOM 959 C ARG A 52 7.641 -4.212 0.510 1.00 0.85 C ATOM 960 O ARG A 52 7.854 -5.201 -0.190 1.00 1.48 O ATOM 961 CB ARG A 52 5.156 -4.026 1.253 1.00 0.68 C ATOM 962 CG ARG A 52 4.377 -5.124 0.553 1.00 0.72 C ATOM 963 CD ARG A 52 5.034 -6.476 0.267 1.00 2.14 C ATOM 964 NE ARG A 52 3.992 -7.423 -0.157 1.00 2.80 N ATOM 965 CZ ARG A 52 4.035 -8.311 -1.164 1.00 4.06 C ATOM 966 NH1 ARG A 52 5.129 -8.452 -1.920 1.00 5.18 N ATOM 967 NH2 ARG A 52 2.968 -9.066 -1.404 1.00 4.86 N ATOM 0 H ARG A 52 6.111 -2.542 2.680 1.00 0.64 H new ATOM 0 HA ARG A 52 6.737 -5.282 2.040 1.00 0.68 H new ATOM 0 HB2 ARG A 52 4.605 -3.761 2.156 1.00 0.68 H new ATOM 0 HB3 ARG A 52 5.141 -3.151 0.603 1.00 0.68 H new ATOM 0 HG2 ARG A 52 3.486 -5.318 1.150 1.00 0.72 H new ATOM 0 HG3 ARG A 52 4.039 -4.721 -0.402 1.00 0.72 H new ATOM 0 HD2 ARG A 52 5.790 -6.372 -0.511 1.00 2.14 H new ATOM 0 HD3 ARG A 52 5.542 -6.846 1.158 1.00 2.14 H new ATOM 0 HE ARG A 52 3.126 -7.403 0.382 1.00 2.80 H new ATOM 0 HH11 ARG A 52 5.953 -7.879 -1.737 1.00 5.18 H new ATOM 0 HH12 ARG A 52 5.140 -9.133 -2.680 1.00 5.18 H new ATOM 0 HH21 ARG A 52 2.133 -8.966 -0.827 1.00 4.86 H new ATOM 0 HH22 ARG A 52 2.984 -9.745 -2.165 1.00 4.86 H new ATOM 981 N ARG A 53 8.277 -3.055 0.273 1.00 0.93 N ATOM 982 CA ARG A 53 9.382 -2.922 -0.673 1.00 1.04 C ATOM 983 C ARG A 53 10.594 -3.743 -0.208 1.00 0.67 C ATOM 984 O ARG A 53 11.254 -4.415 -1.008 1.00 0.60 O ATOM 985 CB ARG A 53 9.774 -1.441 -0.829 1.00 1.54 C ATOM 986 CG ARG A 53 10.149 -1.097 -2.273 1.00 2.05 C ATOM 987 CD ARG A 53 10.958 0.212 -2.293 1.00 2.88 C ATOM 988 NE ARG A 53 11.698 0.416 -3.549 1.00 3.58 N ATOM 989 CZ ARG A 53 11.174 0.709 -4.749 1.00 3.94 C ATOM 990 NH1 ARG A 53 9.851 0.855 -4.879 1.00 3.94 N ATOM 991 NH2 ARG A 53 11.987 0.850 -5.803 1.00 5.33 N ATOM 0 H ARG A 53 8.033 -2.181 0.739 1.00 0.93 H new ATOM 0 HA ARG A 53 9.055 -3.305 -1.640 1.00 1.04 H new ATOM 0 HB2 ARG A 53 8.944 -0.811 -0.510 1.00 1.54 H new ATOM 0 HB3 ARG A 53 10.615 -1.217 -0.173 1.00 1.54 H new ATOM 0 HG2 ARG A 53 10.734 -1.906 -2.711 1.00 2.05 H new ATOM 0 HG3 ARG A 53 9.249 -0.991 -2.879 1.00 2.05 H new ATOM 0 HD2 ARG A 53 10.282 1.052 -2.137 1.00 2.88 H new ATOM 0 HD3 ARG A 53 11.661 0.210 -1.460 1.00 2.88 H new ATOM 0 HE ARG A 53 12.713 0.325 -3.502 1.00 3.58 H new ATOM 0 HH11 ARG A 53 9.243 0.744 -4.067 1.00 3.94 H new ATOM 0 HH12 ARG A 53 9.450 1.078 -5.790 1.00 3.94 H new ATOM 0 HH21 ARG A 53 12.994 0.735 -5.689 1.00 5.33 H new ATOM 0 HH22 ARG A 53 11.599 1.073 -6.720 1.00 5.33 H new ATOM 1005 N MET A 54 10.911 -3.676 1.087 1.00 0.66 N ATOM 1006 CA MET A 54 11.820 -4.599 1.715 1.00 0.70 C ATOM 1007 C MET A 54 11.150 -5.979 1.634 1.00 0.88 C ATOM 1008 O MET A 54 9.936 -6.080 1.525 1.00 1.00 O ATOM 1009 CB MET A 54 12.101 -4.069 3.136 1.00 0.81 C ATOM 1010 CG MET A 54 12.108 -5.161 4.197 1.00 1.01 C ATOM 1011 SD MET A 54 12.763 -4.667 5.810 1.00 1.51 S ATOM 1012 CE MET A 54 12.551 -6.226 6.698 1.00 2.92 C ATOM 0 H MET A 54 10.535 -2.971 1.721 1.00 0.66 H new ATOM 0 HA MET A 54 12.796 -4.694 1.239 1.00 0.70 H new ATOM 0 HB2 MET A 54 13.065 -3.560 3.142 1.00 0.81 H new ATOM 0 HB3 MET A 54 11.347 -3.326 3.395 1.00 0.81 H new ATOM 0 HG2 MET A 54 11.088 -5.520 4.332 1.00 1.01 H new ATOM 0 HG3 MET A 54 12.695 -6.001 3.826 1.00 1.01 H new ATOM 0 HE1 MET A 54 12.905 -6.112 7.723 1.00 2.92 H new ATOM 0 HE2 MET A 54 11.496 -6.499 6.707 1.00 2.92 H new ATOM 0 HE3 MET A 54 13.124 -7.009 6.201 1.00 2.92 H new ATOM 1022 N LYS A 55 11.954 -7.039 1.567 1.00 1.23 N ATOM 1023 CA LYS A 55 11.530 -8.389 1.206 1.00 1.58 C ATOM 1024 C LYS A 55 11.051 -8.527 -0.249 1.00 1.73 C ATOM 1025 O LYS A 55 10.565 -9.587 -0.636 1.00 2.38 O ATOM 1026 CB LYS A 55 10.658 -9.078 2.280 1.00 1.79 C ATOM 1027 CG LYS A 55 9.127 -9.034 2.103 1.00 3.11 C ATOM 1028 CD LYS A 55 8.401 -9.630 3.321 1.00 4.20 C ATOM 1029 CE LYS A 55 8.479 -11.162 3.422 1.00 4.03 C ATOM 1030 NZ LYS A 55 7.685 -11.838 2.375 1.00 5.01 N ATOM 0 H LYS A 55 12.952 -6.979 1.770 1.00 1.23 H new ATOM 0 HA LYS A 55 12.438 -8.992 1.212 1.00 1.58 H new ATOM 0 HB2 LYS A 55 10.958 -10.124 2.334 1.00 1.79 H new ATOM 0 HB3 LYS A 55 10.896 -8.628 3.244 1.00 1.79 H new ATOM 0 HG2 LYS A 55 8.806 -8.003 1.956 1.00 3.11 H new ATOM 0 HG3 LYS A 55 8.847 -9.586 1.206 1.00 3.11 H new ATOM 0 HD2 LYS A 55 8.823 -9.197 4.228 1.00 4.20 H new ATOM 0 HD3 LYS A 55 7.353 -9.334 3.284 1.00 4.20 H new ATOM 0 HE2 LYS A 55 9.520 -11.476 3.344 1.00 4.03 H new ATOM 0 HE3 LYS A 55 8.124 -11.477 4.403 1.00 4.03 H new ATOM 0 HZ1 LYS A 55 7.770 -12.869 2.486 1.00 5.01 H new ATOM 0 HZ2 LYS A 55 6.686 -11.561 2.464 1.00 5.01 H new ATOM 0 HZ3 LYS A 55 8.039 -11.560 1.437 1.00 5.01 H new ATOM 1044 N TRP A 56 11.232 -7.482 -1.071 1.00 1.29 N ATOM 1045 CA TRP A 56 11.108 -7.543 -2.518 1.00 1.43 C ATOM 1046 C TRP A 56 12.453 -7.105 -3.112 1.00 1.40 C ATOM 1047 O TRP A 56 13.211 -7.951 -3.581 1.00 1.80 O ATOM 1048 CB TRP A 56 9.900 -6.708 -2.969 1.00 1.41 C ATOM 1049 CG TRP A 56 9.597 -6.715 -4.431 1.00 1.54 C ATOM 1050 CD1 TRP A 56 8.788 -7.595 -5.057 1.00 1.77 C ATOM 1051 CD2 TRP A 56 10.077 -5.806 -5.464 1.00 1.65 C ATOM 1052 NE1 TRP A 56 8.725 -7.284 -6.399 1.00 1.96 N ATOM 1053 CE2 TRP A 56 9.539 -6.222 -6.715 1.00 1.87 C ATOM 1054 CE3 TRP A 56 10.880 -4.649 -5.463 1.00 1.78 C ATOM 1055 CZ2 TRP A 56 9.844 -5.575 -7.919 1.00 2.08 C ATOM 1056 CZ3 TRP A 56 11.196 -3.988 -6.667 1.00 2.03 C ATOM 1057 CH2 TRP A 56 10.707 -4.471 -7.894 1.00 2.14 C ATOM 0 H TRP A 56 11.475 -6.552 -0.730 1.00 1.29 H new ATOM 0 HA TRP A 56 10.905 -8.550 -2.882 1.00 1.43 H new ATOM 0 HB2 TRP A 56 9.019 -7.066 -2.436 1.00 1.41 H new ATOM 0 HB3 TRP A 56 10.063 -5.676 -2.659 1.00 1.41 H new ATOM 0 HD1 TRP A 56 8.271 -8.415 -4.581 1.00 1.77 H new ATOM 0 HE1 TRP A 56 8.145 -7.781 -7.075 1.00 1.96 H new ATOM 0 HE3 TRP A 56 11.258 -4.263 -4.528 1.00 1.78 H new ATOM 0 HZ2 TRP A 56 9.421 -5.921 -8.851 1.00 2.08 H new ATOM 0 HZ3 TRP A 56 11.818 -3.105 -6.647 1.00 2.03 H new ATOM 0 HH2 TRP A 56 10.997 -3.991 -8.817 1.00 2.14 H new