USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 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+ -115:sc= -0.0156 (180deg=-0.999) USER MOD Set 1.2: A 50 GLN :FLIP amide:sc= 0 F(o=-0.89,f=-0.016) USER MOD Set 2.1: A 41 THR OG1 : rot -64:sc= 1.19 USER MOD Set 2.2: A 44 GLN : amide:sc= -0.268 K(o=0.93,f=-1.6!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.07 X(o=-1.1,f=-1) USER MOD Single : A 13 THR OG1 : rot -75:sc= 0.333 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= -0.105 (180deg=-0.214) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 1.27 K(o=1.3,f=-5!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.0671 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.152 F(o=-0.69,f=-0.15) USER MOD Single : A 39 CYS SG : rot 180:sc=-0.000477 USER MOD Single : A 51 ASN : amide:sc= -0.129 X(o=-0.13,f=-0.13) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00262) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -4.712 -2.281 11.108 1.00 1.53 N ATOM 153 CA TYR A 8 -5.755 -2.348 10.103 1.00 1.51 C ATOM 154 C TYR A 8 -6.570 -3.643 10.211 1.00 1.33 C ATOM 155 O TYR A 8 -6.226 -4.567 10.944 1.00 1.37 O ATOM 156 CB TYR A 8 -5.180 -2.137 8.701 1.00 1.88 C ATOM 157 CG TYR A 8 -4.001 -1.190 8.620 1.00 1.93 C ATOM 158 CD1 TYR A 8 -4.055 0.044 9.291 1.00 3.09 C ATOM 159 CD2 TYR A 8 -2.784 -1.636 8.074 1.00 1.94 C ATOM 160 CE1 TYR A 8 -2.874 0.766 9.523 1.00 2.94 C ATOM 161 CE2 TYR A 8 -1.620 -0.870 8.237 1.00 2.04 C ATOM 162 CZ TYR A 8 -1.663 0.312 8.987 1.00 1.82 C ATOM 163 OH TYR A 8 -0.531 1.048 9.175 1.00 1.84 O ATOM 0 HA TYR A 8 -6.452 -1.532 10.292 1.00 1.51 H new ATOM 0 HB2 TYR A 8 -4.876 -3.105 8.302 1.00 1.88 H new ATOM 0 HB3 TYR A 8 -5.972 -1.760 8.054 1.00 1.88 H new ATOM 0 HD1 TYR A 8 -5.004 0.436 9.627 1.00 3.09 H new ATOM 0 HD2 TYR A 8 -2.746 -2.568 7.529 1.00 1.94 H new ATOM 0 HE1 TYR A 8 -2.899 1.670 10.114 1.00 2.94 H new ATOM 0 HE2 TYR A 8 -0.693 -1.191 7.785 1.00 2.04 H new ATOM 0 HH TYR A 8 0.226 0.600 8.744 1.00 1.84 H new ATOM 173 N THR A 9 -7.675 -3.719 9.470 1.00 1.26 N ATOM 174 CA THR A 9 -8.460 -4.938 9.406 1.00 1.16 C ATOM 175 C THR A 9 -7.746 -5.886 8.453 1.00 1.04 C ATOM 176 O THR A 9 -6.947 -5.446 7.619 1.00 0.95 O ATOM 177 CB THR A 9 -9.893 -4.610 8.967 1.00 1.15 C ATOM 178 OG1 THR A 9 -9.874 -3.991 7.699 1.00 1.16 O ATOM 179 CG2 THR A 9 -10.569 -3.681 9.986 1.00 1.29 C ATOM 0 H THR A 9 -8.041 -2.950 8.909 1.00 1.26 H new ATOM 0 HA THR A 9 -8.545 -5.421 10.379 1.00 1.16 H new ATOM 0 HB THR A 9 -10.461 -5.539 8.910 1.00 1.15 H new ATOM 0 HG1 THR A 9 -10.791 -3.785 7.422 1.00 1.16 H new ATOM 0 HG21 THR A 9 -11.585 -3.459 9.658 1.00 1.29 H new ATOM 0 HG22 THR A 9 -10.601 -4.170 10.959 1.00 1.29 H new ATOM 0 HG23 THR A 9 -10.002 -2.753 10.065 1.00 1.29 H new ATOM 187 N ARG A 10 -8.044 -7.188 8.543 1.00 1.06 N ATOM 188 CA ARG A 10 -7.525 -8.134 7.582 1.00 1.01 C ATOM 189 C ARG A 10 -7.804 -7.609 6.179 1.00 0.84 C ATOM 190 O ARG A 10 -6.898 -7.556 5.359 1.00 0.88 O ATOM 191 CB ARG A 10 -8.177 -9.501 7.802 1.00 1.10 C ATOM 192 CG ARG A 10 -7.407 -10.572 7.027 1.00 1.19 C ATOM 193 CD ARG A 10 -8.083 -11.932 7.181 1.00 2.46 C ATOM 194 NE ARG A 10 -9.326 -12.027 6.393 1.00 3.27 N ATOM 195 CZ ARG A 10 -10.052 -13.147 6.237 1.00 4.61 C ATOM 196 NH1 ARG A 10 -9.523 -14.336 6.547 1.00 5.36 N ATOM 197 NH2 ARG A 10 -11.306 -13.076 5.777 1.00 5.67 N ATOM 0 H ARG A 10 -8.636 -7.595 9.267 1.00 1.06 H new ATOM 0 HA ARG A 10 -6.449 -8.252 7.706 1.00 1.01 H new ATOM 0 HB2 ARG A 10 -8.186 -9.743 8.865 1.00 1.10 H new ATOM 0 HB3 ARG A 10 -9.216 -9.476 7.472 1.00 1.10 H new ATOM 0 HG2 ARG A 10 -7.357 -10.301 5.972 1.00 1.19 H new ATOM 0 HG3 ARG A 10 -6.381 -10.626 7.391 1.00 1.19 H new ATOM 0 HD2 ARG A 10 -7.394 -12.716 6.867 1.00 2.46 H new ATOM 0 HD3 ARG A 10 -8.307 -12.108 8.233 1.00 2.46 H new ATOM 0 HE ARG A 10 -9.659 -11.180 5.932 1.00 3.27 H new ATOM 0 HH11 ARG A 10 -8.568 -14.393 6.902 1.00 5.36 H new ATOM 0 HH12 ARG A 10 -10.074 -15.186 6.429 1.00 5.36 H new ATOM 0 HH21 ARG A 10 -11.713 -12.170 5.544 1.00 5.67 H new ATOM 0 HH22 ARG A 10 -11.855 -13.928 5.659 1.00 5.67 H new ATOM 211 N TYR A 11 -9.049 -7.179 5.940 1.00 0.74 N ATOM 212 CA TYR A 11 -9.505 -6.694 4.642 1.00 0.66 C ATOM 213 C TYR A 11 -8.617 -5.559 4.127 1.00 0.58 C ATOM 214 O TYR A 11 -8.267 -5.504 2.948 1.00 0.61 O ATOM 215 CB TYR A 11 -10.964 -6.235 4.734 1.00 0.70 C ATOM 216 CG TYR A 11 -11.527 -5.794 3.396 1.00 0.74 C ATOM 217 CD1 TYR A 11 -11.760 -6.752 2.391 1.00 2.14 C ATOM 218 CD2 TYR A 11 -11.720 -4.428 3.118 1.00 1.87 C ATOM 219 CE1 TYR A 11 -12.194 -6.348 1.116 1.00 2.30 C ATOM 220 CE2 TYR A 11 -12.175 -4.029 1.850 1.00 1.88 C ATOM 221 CZ TYR A 11 -12.391 -4.985 0.844 1.00 1.17 C ATOM 222 OH TYR A 11 -12.879 -4.588 -0.365 1.00 1.44 O ATOM 0 H TYR A 11 -9.775 -7.160 6.657 1.00 0.74 H new ATOM 0 HA TYR A 11 -9.436 -7.517 3.930 1.00 0.66 H new ATOM 0 HB2 TYR A 11 -11.572 -7.049 5.128 1.00 0.70 H new ATOM 0 HB3 TYR A 11 -11.037 -5.410 5.443 1.00 0.70 H new ATOM 0 HD1 TYR A 11 -11.605 -7.800 2.600 1.00 2.14 H new ATOM 0 HD2 TYR A 11 -11.519 -3.688 3.878 1.00 1.87 H new ATOM 0 HE1 TYR A 11 -12.375 -7.085 0.348 1.00 2.30 H new ATOM 0 HE2 TYR A 11 -12.359 -2.984 1.648 1.00 1.88 H new ATOM 0 HH TYR A 11 -12.954 -3.611 -0.383 1.00 1.44 H new ATOM 232 N GLN A 12 -8.252 -4.649 5.027 1.00 0.55 N ATOM 233 CA GLN A 12 -7.444 -3.499 4.688 1.00 0.57 C ATOM 234 C GLN A 12 -6.102 -3.957 4.113 1.00 0.50 C ATOM 235 O GLN A 12 -5.741 -3.597 2.990 1.00 0.49 O ATOM 236 CB GLN A 12 -7.293 -2.664 5.962 1.00 0.75 C ATOM 237 CG GLN A 12 -6.911 -1.212 5.686 1.00 1.08 C ATOM 238 CD GLN A 12 -7.739 -0.250 6.543 1.00 2.25 C ATOM 239 OE1 GLN A 12 -8.958 -0.212 6.430 1.00 4.05 O ATOM 240 NE2 GLN A 12 -7.106 0.522 7.421 1.00 1.90 N ATOM 0 H GLN A 12 -8.513 -4.696 6.012 1.00 0.55 H new ATOM 0 HA GLN A 12 -7.909 -2.886 3.916 1.00 0.57 H new ATOM 0 HB2 GLN A 12 -8.231 -2.687 6.517 1.00 0.75 H new ATOM 0 HB3 GLN A 12 -6.534 -3.118 6.599 1.00 0.75 H new ATOM 0 HG2 GLN A 12 -5.851 -1.066 5.892 1.00 1.08 H new ATOM 0 HG3 GLN A 12 -7.064 -0.987 4.631 1.00 1.08 H new ATOM 0 HE21 GLN A 12 -6.090 0.476 7.501 1.00 1.90 H new ATOM 0 HE22 GLN A 12 -7.636 1.160 8.015 1.00 1.90 H new ATOM 249 N THR A 13 -5.380 -4.790 4.873 1.00 0.56 N ATOM 250 CA THR A 13 -4.105 -5.322 4.390 1.00 0.60 C ATOM 251 C THR A 13 -4.359 -6.267 3.210 1.00 0.70 C ATOM 252 O THR A 13 -3.484 -6.421 2.375 1.00 0.83 O ATOM 253 CB THR A 13 -3.273 -5.942 5.539 1.00 0.79 C ATOM 254 OG1 THR A 13 -2.204 -5.072 5.864 1.00 0.80 O ATOM 255 CG2 THR A 13 -2.588 -7.262 5.201 1.00 0.95 C ATOM 0 H THR A 13 -5.651 -5.104 5.805 1.00 0.56 H new ATOM 0 HA THR A 13 -3.484 -4.509 4.014 1.00 0.60 H new ATOM 0 HB THR A 13 -3.998 -6.104 6.337 1.00 0.79 H new ATOM 0 HG1 THR A 13 -1.511 -5.133 5.174 1.00 0.80 H new ATOM 0 HG21 THR A 13 -2.031 -7.615 6.069 1.00 0.95 H new ATOM 0 HG22 THR A 13 -3.340 -8.002 4.926 1.00 0.95 H new ATOM 0 HG23 THR A 13 -1.903 -7.113 4.366 1.00 0.95 H new ATOM 263 N LEU A 14 -5.536 -6.886 3.104 1.00 0.75 N ATOM 264 CA LEU A 14 -5.903 -7.740 1.977 1.00 0.88 C ATOM 265 C LEU A 14 -5.805 -6.932 0.677 1.00 0.84 C ATOM 266 O LEU A 14 -5.088 -7.331 -0.243 1.00 0.93 O ATOM 267 CB LEU A 14 -7.313 -8.325 2.220 1.00 1.01 C ATOM 268 CG LEU A 14 -7.644 -9.730 1.705 1.00 1.37 C ATOM 269 CD1 LEU A 14 -7.786 -9.747 0.189 1.00 1.53 C ATOM 270 CD2 LEU A 14 -6.670 -10.801 2.206 1.00 2.34 C ATOM 0 H LEU A 14 -6.269 -6.806 3.808 1.00 0.75 H new ATOM 0 HA LEU A 14 -5.217 -8.582 1.884 1.00 0.88 H new ATOM 0 HB2 LEU A 14 -7.487 -8.322 3.296 1.00 1.01 H new ATOM 0 HB3 LEU A 14 -8.033 -7.637 1.778 1.00 1.01 H new ATOM 0 HG LEU A 14 -8.613 -9.994 2.130 1.00 1.37 H new ATOM 0 HD11 LEU A 14 -8.021 -10.758 -0.143 1.00 1.53 H new ATOM 0 HD12 LEU A 14 -8.588 -9.072 -0.109 1.00 1.53 H new ATOM 0 HD13 LEU A 14 -6.851 -9.423 -0.268 1.00 1.53 H new ATOM 0 HD21 LEU A 14 -6.960 -11.772 1.805 1.00 2.34 H new ATOM 0 HD22 LEU A 14 -5.660 -10.558 1.874 1.00 2.34 H new ATOM 0 HD23 LEU A 14 -6.696 -10.835 3.295 1.00 2.34 H new ATOM 282 N GLU A 15 -6.487 -5.782 0.597 1.00 0.76 N ATOM 283 CA GLU A 15 -6.407 -4.942 -0.592 1.00 0.80 C ATOM 284 C GLU A 15 -5.034 -4.273 -0.738 1.00 0.81 C ATOM 285 O GLU A 15 -4.520 -4.199 -1.842 1.00 0.85 O ATOM 286 CB GLU A 15 -7.550 -3.935 -0.635 1.00 0.83 C ATOM 287 CG GLU A 15 -8.892 -4.559 -1.055 1.00 1.97 C ATOM 288 CD GLU A 15 -8.893 -5.031 -2.505 1.00 2.53 C ATOM 289 OE1 GLU A 15 -8.360 -4.300 -3.363 1.00 3.00 O ATOM 290 OE2 GLU A 15 -9.378 -6.159 -2.748 1.00 3.78 O ATOM 0 H GLU A 15 -7.092 -5.420 1.335 1.00 0.76 H new ATOM 0 HA GLU A 15 -6.520 -5.594 -1.458 1.00 0.80 H new ATOM 0 HB2 GLU A 15 -7.661 -3.479 0.349 1.00 0.83 H new ATOM 0 HB3 GLU A 15 -7.295 -3.135 -1.330 1.00 0.83 H new ATOM 0 HG2 GLU A 15 -9.116 -5.403 -0.402 1.00 1.97 H new ATOM 0 HG3 GLU A 15 -9.688 -3.828 -0.915 1.00 1.97 H new ATOM 297 N LEU A 16 -4.373 -3.910 0.360 1.00 0.76 N ATOM 298 CA LEU A 16 -2.942 -3.569 0.322 1.00 0.78 C ATOM 299 C LEU A 16 -2.028 -4.669 -0.289 1.00 0.87 C ATOM 300 O LEU A 16 -1.234 -4.355 -1.174 1.00 0.92 O ATOM 301 CB LEU A 16 -2.476 -3.076 1.704 1.00 0.70 C ATOM 302 CG LEU A 16 -2.037 -1.620 1.852 1.00 0.54 C ATOM 303 CD1 LEU A 16 -2.967 -0.604 1.190 1.00 0.68 C ATOM 304 CD2 LEU A 16 -1.962 -1.264 3.341 1.00 0.58 C ATOM 0 H LEU A 16 -4.798 -3.843 1.285 1.00 0.76 H new ATOM 0 HA LEU A 16 -2.833 -2.746 -0.384 1.00 0.78 H new ATOM 0 HB2 LEU A 16 -3.289 -3.250 2.409 1.00 0.70 H new ATOM 0 HB3 LEU A 16 -1.643 -3.706 2.017 1.00 0.70 H new ATOM 0 HG LEU A 16 -1.072 -1.556 1.349 1.00 0.54 H new ATOM 0 HD11 LEU A 16 -2.577 0.402 1.346 1.00 0.68 H new ATOM 0 HD12 LEU A 16 -3.027 -0.808 0.121 1.00 0.68 H new ATOM 0 HD13 LEU A 16 -3.961 -0.680 1.630 1.00 0.68 H new ATOM 0 HD21 LEU A 16 -1.649 -0.226 3.452 1.00 0.58 H new ATOM 0 HD22 LEU A 16 -2.943 -1.398 3.797 1.00 0.58 H new ATOM 0 HD23 LEU A 16 -1.241 -1.915 3.835 1.00 0.58 H new ATOM 316 N GLU A 17 -2.118 -5.947 0.093 1.00 0.92 N ATOM 317 CA GLU A 17 -1.350 -7.069 -0.466 1.00 1.04 C ATOM 318 C GLU A 17 -1.757 -7.307 -1.942 1.00 1.03 C ATOM 319 O GLU A 17 -0.887 -7.484 -2.797 1.00 1.09 O ATOM 320 CB GLU A 17 -1.605 -8.324 0.382 1.00 1.05 C ATOM 321 CG GLU A 17 -0.875 -8.376 1.735 1.00 1.67 C ATOM 322 CD GLU A 17 -0.302 -9.740 2.116 1.00 1.67 C ATOM 323 OE1 GLU A 17 -0.219 -10.612 1.224 1.00 1.95 O ATOM 324 OE2 GLU A 17 0.343 -9.815 3.183 1.00 2.61 O ATOM 0 H GLU A 17 -2.755 -6.243 0.832 1.00 0.92 H new ATOM 0 HA GLU A 17 -0.285 -6.837 -0.443 1.00 1.04 H new ATOM 0 HB2 GLU A 17 -2.676 -8.405 0.565 1.00 1.05 H new ATOM 0 HB3 GLU A 17 -1.315 -9.198 -0.200 1.00 1.05 H new ATOM 0 HG2 GLU A 17 -0.062 -7.650 1.718 1.00 1.67 H new ATOM 0 HG3 GLU A 17 -1.568 -8.061 2.515 1.00 1.67 H new ATOM 331 N LYS A 18 -3.064 -7.346 -2.253 1.00 1.03 N ATOM 332 CA LYS A 18 -3.556 -7.590 -3.621 1.00 1.13 C ATOM 333 C LYS A 18 -3.308 -6.416 -4.587 1.00 1.03 C ATOM 334 O LYS A 18 -2.882 -6.639 -5.718 1.00 1.05 O ATOM 335 CB LYS A 18 -5.040 -7.954 -3.644 1.00 1.34 C ATOM 336 CG LYS A 18 -5.329 -9.330 -3.037 1.00 2.92 C ATOM 337 CD LYS A 18 -6.694 -9.895 -3.467 1.00 3.39 C ATOM 338 CE LYS A 18 -7.887 -8.972 -3.159 1.00 3.52 C ATOM 339 NZ LYS A 18 -8.092 -7.907 -4.162 1.00 3.51 N ATOM 0 H LYS A 18 -3.807 -7.210 -1.567 1.00 1.03 H new ATOM 0 HA LYS A 18 -2.970 -8.439 -3.973 1.00 1.13 H new ATOM 0 HB2 LYS A 18 -5.602 -7.197 -3.098 1.00 1.34 H new ATOM 0 HB3 LYS A 18 -5.397 -7.935 -4.674 1.00 1.34 H new ATOM 0 HG2 LYS A 18 -4.543 -10.025 -3.333 1.00 2.92 H new ATOM 0 HG3 LYS A 18 -5.297 -9.257 -1.950 1.00 2.92 H new ATOM 0 HD2 LYS A 18 -6.671 -10.094 -4.538 1.00 3.39 H new ATOM 0 HD3 LYS A 18 -6.852 -10.852 -2.969 1.00 3.39 H new ATOM 0 HE2 LYS A 18 -8.793 -9.575 -3.093 1.00 3.52 H new ATOM 0 HE3 LYS A 18 -7.737 -8.514 -2.182 1.00 3.52 H new ATOM 0 HZ1 LYS A 18 -8.968 -7.390 -3.945 1.00 3.51 H new ATOM 0 HZ2 LYS A 18 -7.287 -7.249 -4.139 1.00 3.51 H new ATOM 0 HZ3 LYS A 18 -8.165 -8.331 -5.109 1.00 3.51 H new ATOM 353 N GLU A 19 -3.342 -5.190 -4.062 1.00 1.01 N ATOM 354 CA GLU A 19 -2.770 -4.029 -4.726 1.00 1.02 C ATOM 355 C GLU A 19 -1.264 -4.188 -4.890 1.00 1.01 C ATOM 356 O GLU A 19 -0.832 -4.202 -6.041 1.00 1.22 O ATOM 357 CB GLU A 19 -3.097 -2.716 -4.016 1.00 1.07 C ATOM 358 CG GLU A 19 -2.736 -1.509 -4.905 1.00 1.49 C ATOM 359 CD GLU A 19 -2.696 -0.215 -4.107 1.00 2.61 C ATOM 360 OE1 GLU A 19 -2.084 -0.243 -3.026 1.00 4.28 O ATOM 361 OE2 GLU A 19 -3.257 0.793 -4.596 1.00 2.89 O ATOM 0 H GLU A 19 -3.770 -4.979 -3.160 1.00 1.01 H new ATOM 0 HA GLU A 19 -3.232 -3.977 -5.712 1.00 1.02 H new ATOM 0 HB2 GLU A 19 -4.158 -2.686 -3.767 1.00 1.07 H new ATOM 0 HB3 GLU A 19 -2.548 -2.659 -3.076 1.00 1.07 H new ATOM 0 HG2 GLU A 19 -1.766 -1.678 -5.372 1.00 1.49 H new ATOM 0 HG3 GLU A 19 -3.466 -1.418 -5.709 1.00 1.49 H new ATOM 368 N PHE A 20 -0.471 -4.423 -3.858 1.00 0.89 N ATOM 369 CA PHE A 20 0.954 -4.673 -4.035 1.00 0.89 C ATOM 370 C PHE A 20 1.306 -5.672 -5.150 1.00 1.02 C ATOM 371 O PHE A 20 2.160 -5.386 -5.989 1.00 1.03 O ATOM 372 CB PHE A 20 1.517 -5.167 -2.717 1.00 0.94 C ATOM 373 CG PHE A 20 2.955 -5.600 -2.844 1.00 1.12 C ATOM 374 CD1 PHE A 20 3.925 -4.627 -3.128 1.00 1.68 C ATOM 375 CD2 PHE A 20 3.302 -6.963 -2.847 1.00 2.58 C ATOM 376 CE1 PHE A 20 5.269 -4.999 -3.212 1.00 1.66 C ATOM 377 CE2 PHE A 20 4.657 -7.328 -2.860 1.00 2.82 C ATOM 378 CZ PHE A 20 5.640 -6.328 -2.968 1.00 1.55 C ATOM 0 H PHE A 20 -0.787 -4.446 -2.889 1.00 0.89 H new ATOM 0 HA PHE A 20 1.398 -3.728 -4.348 1.00 0.89 H new ATOM 0 HB2 PHE A 20 1.441 -4.376 -1.971 1.00 0.94 H new ATOM 0 HB3 PHE A 20 0.917 -6.003 -2.357 1.00 0.94 H new ATOM 0 HD1 PHE A 20 3.635 -3.598 -3.281 1.00 1.68 H new ATOM 0 HD2 PHE A 20 2.533 -7.721 -2.839 1.00 2.58 H new ATOM 0 HE1 PHE A 20 6.020 -4.265 -3.464 1.00 1.66 H new ATOM 0 HE2 PHE A 20 4.942 -8.367 -2.788 1.00 2.82 H new ATOM 0 HZ PHE A 20 6.684 -6.585 -2.863 1.00 1.55 H new ATOM 388 N HIS A 21 0.680 -6.857 -5.155 1.00 1.16 N ATOM 389 CA HIS A 21 1.013 -7.882 -6.142 1.00 1.35 C ATOM 390 C HIS A 21 0.831 -7.355 -7.573 1.00 1.39 C ATOM 391 O HIS A 21 1.581 -7.740 -8.467 1.00 1.57 O ATOM 392 CB HIS A 21 0.213 -9.170 -5.885 1.00 1.44 C ATOM 393 CG HIS A 21 0.910 -10.429 -6.358 1.00 2.03 C ATOM 394 ND1 HIS A 21 1.379 -11.437 -5.543 1.00 3.24 N ATOM 395 CD2 HIS A 21 1.229 -10.767 -7.649 1.00 2.67 C ATOM 396 CE1 HIS A 21 1.977 -12.352 -6.328 1.00 3.97 C ATOM 397 NE2 HIS A 21 1.912 -11.987 -7.616 1.00 3.75 N ATOM 0 H HIS A 21 -0.050 -7.123 -4.494 1.00 1.16 H new ATOM 0 HA HIS A 21 2.068 -8.134 -6.033 1.00 1.35 H new ATOM 0 HB2 HIS A 21 0.014 -9.256 -4.817 1.00 1.44 H new ATOM 0 HB3 HIS A 21 -0.753 -9.092 -6.384 1.00 1.44 H new ATOM 0 HD2 HIS A 21 0.994 -10.193 -8.533 1.00 2.67 H new ATOM 0 HE1 HIS A 21 2.445 -13.257 -5.969 1.00 3.97 H new ATOM 0 HE2 HIS A 21 2.287 -12.498 -8.415 1.00 3.75 H new ATOM 405 N PHE A 22 -0.137 -6.460 -7.790 1.00 1.27 N ATOM 406 CA PHE A 22 -0.380 -5.839 -9.076 1.00 1.33 C ATOM 407 C PHE A 22 0.581 -4.667 -9.305 1.00 1.25 C ATOM 408 O PHE A 22 1.253 -4.604 -10.333 1.00 1.51 O ATOM 409 CB PHE A 22 -1.842 -5.379 -9.109 1.00 1.35 C ATOM 410 CG PHE A 22 -2.812 -6.431 -9.611 1.00 1.58 C ATOM 411 CD1 PHE A 22 -3.018 -7.611 -8.871 1.00 2.93 C ATOM 412 CD2 PHE A 22 -3.472 -6.257 -10.842 1.00 1.75 C ATOM 413 CE1 PHE A 22 -3.879 -8.610 -9.357 1.00 3.18 C ATOM 414 CE2 PHE A 22 -4.342 -7.251 -11.323 1.00 1.94 C ATOM 415 CZ PHE A 22 -4.545 -8.428 -10.583 1.00 2.17 C ATOM 0 H PHE A 22 -0.778 -6.148 -7.060 1.00 1.27 H new ATOM 0 HA PHE A 22 -0.202 -6.553 -9.880 1.00 1.33 H new ATOM 0 HB2 PHE A 22 -2.139 -5.076 -8.105 1.00 1.35 H new ATOM 0 HB3 PHE A 22 -1.920 -4.496 -9.744 1.00 1.35 H new ATOM 0 HD1 PHE A 22 -2.513 -7.749 -7.927 1.00 2.93 H new ATOM 0 HD2 PHE A 22 -3.310 -5.358 -11.418 1.00 1.75 H new ATOM 0 HE1 PHE A 22 -4.029 -9.517 -8.790 1.00 3.18 H new ATOM 0 HE2 PHE A 22 -4.855 -7.110 -12.263 1.00 1.94 H new ATOM 0 HZ PHE A 22 -5.211 -9.192 -10.955 1.00 2.17 H new ATOM 425 N ASN A 23 0.593 -3.704 -8.378 1.00 1.10 N ATOM 426 CA ASN A 23 1.289 -2.434 -8.517 1.00 1.07 C ATOM 427 C ASN A 23 2.475 -2.348 -7.558 1.00 0.95 C ATOM 428 O ASN A 23 2.301 -2.300 -6.344 1.00 1.19 O ATOM 429 CB ASN A 23 0.339 -1.266 -8.247 1.00 1.38 C ATOM 430 CG ASN A 23 1.096 0.049 -8.395 1.00 1.94 C ATOM 431 OD1 ASN A 23 2.162 0.097 -9.008 1.00 3.25 O ATOM 432 ND2 ASN A 23 0.591 1.127 -7.814 1.00 2.77 N ATOM 0 H ASN A 23 0.103 -3.795 -7.488 1.00 1.10 H new ATOM 0 HA ASN A 23 1.657 -2.374 -9.541 1.00 1.07 H new ATOM 0 HB2 ASN A 23 -0.499 -1.296 -8.944 1.00 1.38 H new ATOM 0 HB3 ASN A 23 -0.078 -1.347 -7.243 1.00 1.38 H new ATOM 0 HD21 ASN A 23 1.087 2.016 -7.870 1.00 2.77 H new ATOM 0 HD22 ASN A 23 -0.294 1.068 -7.310 1.00 2.77 H new ATOM 439 N ARG A 24 3.678 -2.237 -8.124 1.00 0.74 N ATOM 440 CA ARG A 24 4.928 -2.181 -7.386 1.00 0.77 C ATOM 441 C ARG A 24 5.417 -0.744 -7.136 1.00 0.83 C ATOM 442 O ARG A 24 6.479 -0.579 -6.533 1.00 1.34 O ATOM 443 CB ARG A 24 5.974 -2.975 -8.188 1.00 1.05 C ATOM 444 CG ARG A 24 6.886 -3.811 -7.285 1.00 1.38 C ATOM 445 CD ARG A 24 8.274 -3.962 -7.913 1.00 1.84 C ATOM 446 NE ARG A 24 8.236 -4.531 -9.280 1.00 2.56 N ATOM 447 CZ ARG A 24 8.802 -3.998 -10.379 1.00 4.16 C ATOM 448 NH1 ARG A 24 9.628 -2.957 -10.270 1.00 5.19 N ATOM 449 NH2 ARG A 24 8.548 -4.500 -11.593 1.00 5.47 N ATOM 0 H ARG A 24 3.806 -2.183 -9.134 1.00 0.74 H new ATOM 0 HA ARG A 24 4.772 -2.614 -6.398 1.00 0.77 H new ATOM 0 HB2 ARG A 24 5.466 -3.631 -8.895 1.00 1.05 H new ATOM 0 HB3 ARG A 24 6.580 -2.284 -8.774 1.00 1.05 H new ATOM 0 HG2 ARG A 24 6.973 -3.337 -6.307 1.00 1.38 H new ATOM 0 HG3 ARG A 24 6.445 -4.795 -7.124 1.00 1.38 H new ATOM 0 HD2 ARG A 24 8.759 -2.987 -7.946 1.00 1.84 H new ATOM 0 HD3 ARG A 24 8.886 -4.601 -7.277 1.00 1.84 H new ATOM 0 HE ARG A 24 7.733 -5.410 -9.400 1.00 2.56 H new ATOM 0 HH11 ARG A 24 9.833 -2.562 -9.352 1.00 5.19 H new ATOM 0 HH12 ARG A 24 10.055 -2.555 -11.105 1.00 5.19 H new ATOM 0 HH21 ARG A 24 7.919 -5.296 -11.694 1.00 5.47 H new ATOM 0 HH22 ARG A 24 8.984 -4.086 -12.417 1.00 5.47 H new ATOM 463 N TYR A 25 4.700 0.287 -7.609 1.00 0.69 N ATOM 464 CA TYR A 25 5.062 1.687 -7.393 1.00 0.72 C ATOM 465 C TYR A 25 3.817 2.511 -7.089 1.00 0.58 C ATOM 466 O TYR A 25 2.897 2.615 -7.896 1.00 0.68 O ATOM 467 CB TYR A 25 5.750 2.291 -8.616 1.00 0.94 C ATOM 468 CG TYR A 25 7.101 1.698 -8.952 1.00 1.14 C ATOM 469 CD1 TYR A 25 7.184 0.572 -9.787 1.00 2.24 C ATOM 470 CD2 TYR A 25 8.276 2.317 -8.488 1.00 2.10 C ATOM 471 CE1 TYR A 25 8.439 0.037 -10.118 1.00 2.32 C ATOM 472 CE2 TYR A 25 9.533 1.801 -8.846 1.00 2.38 C ATOM 473 CZ TYR A 25 9.612 0.655 -9.654 1.00 1.71 C ATOM 474 OH TYR A 25 10.826 0.075 -9.872 1.00 1.99 O ATOM 0 H TYR A 25 3.847 0.166 -8.156 1.00 0.69 H new ATOM 0 HA TYR A 25 5.753 1.711 -6.551 1.00 0.72 H new ATOM 0 HB2 TYR A 25 5.094 2.172 -9.478 1.00 0.94 H new ATOM 0 HB3 TYR A 25 5.871 3.362 -8.453 1.00 0.94 H new ATOM 0 HD1 TYR A 25 6.284 0.118 -10.174 1.00 2.24 H new ATOM 0 HD2 TYR A 25 8.212 3.190 -7.856 1.00 2.10 H new ATOM 0 HE1 TYR A 25 8.503 -0.851 -10.730 1.00 2.32 H new ATOM 0 HE2 TYR A 25 10.435 2.284 -8.501 1.00 2.38 H new ATOM 0 HH TYR A 25 11.531 0.636 -9.486 1.00 1.99 H new ATOM 484 N LEU A 26 3.820 3.148 -5.926 1.00 0.80 N ATOM 485 CA LEU A 26 2.794 4.084 -5.528 1.00 0.93 C ATOM 486 C LEU A 26 3.273 5.513 -5.810 1.00 1.17 C ATOM 487 O LEU A 26 4.474 5.774 -5.837 1.00 1.36 O ATOM 488 CB LEU A 26 2.441 3.854 -4.062 1.00 1.19 C ATOM 489 CG LEU A 26 1.434 2.717 -3.828 1.00 1.05 C ATOM 490 CD1 LEU A 26 0.989 2.764 -2.368 1.00 1.19 C ATOM 491 CD2 LEU A 26 0.149 2.832 -4.651 1.00 0.99 C ATOM 0 H LEU A 26 4.551 3.022 -5.225 1.00 0.80 H new ATOM 0 HA LEU A 26 1.883 3.930 -6.106 1.00 0.93 H new ATOM 0 HB2 LEU A 26 3.355 3.634 -3.510 1.00 1.19 H new ATOM 0 HB3 LEU A 26 2.033 4.777 -3.649 1.00 1.19 H new ATOM 0 HG LEU A 26 1.949 1.801 -4.116 1.00 1.05 H new ATOM 0 HD11 LEU A 26 0.273 1.964 -2.180 1.00 1.19 H new ATOM 0 HD12 LEU A 26 1.855 2.635 -1.719 1.00 1.19 H new ATOM 0 HD13 LEU A 26 0.521 3.726 -2.161 1.00 1.19 H new ATOM 0 HD21 LEU A 26 -0.505 1.990 -4.425 1.00 0.99 H new ATOM 0 HD22 LEU A 26 -0.360 3.763 -4.403 1.00 0.99 H new ATOM 0 HD23 LEU A 26 0.395 2.825 -5.713 1.00 0.99 H new ATOM 503 N THR A 27 2.327 6.430 -6.040 1.00 1.33 N ATOM 504 CA THR A 27 2.560 7.821 -6.413 1.00 1.49 C ATOM 505 C THR A 27 1.493 8.644 -5.695 1.00 1.22 C ATOM 506 O THR A 27 0.419 8.101 -5.465 1.00 0.80 O ATOM 507 CB THR A 27 2.407 7.980 -7.935 1.00 1.71 C ATOM 508 OG1 THR A 27 1.101 7.617 -8.335 1.00 1.59 O ATOM 509 CG2 THR A 27 3.404 7.126 -8.724 1.00 1.89 C ATOM 0 H THR A 27 1.334 6.208 -5.967 1.00 1.33 H new ATOM 0 HA THR A 27 3.563 8.147 -6.137 1.00 1.49 H new ATOM 0 HB THR A 27 2.606 9.029 -8.154 1.00 1.71 H new ATOM 0 HG1 THR A 27 1.097 7.414 -9.294 1.00 1.59 H new ATOM 0 HG21 THR A 27 3.249 7.279 -9.792 1.00 1.89 H new ATOM 0 HG22 THR A 27 4.421 7.416 -8.460 1.00 1.89 H new ATOM 0 HG23 THR A 27 3.253 6.074 -8.483 1.00 1.89 H new ATOM 517 N ARG A 28 1.760 9.910 -5.349 1.00 1.56 N ATOM 518 CA ARG A 28 0.858 10.769 -4.574 1.00 1.48 C ATOM 519 C ARG A 28 -0.615 10.607 -4.972 1.00 1.32 C ATOM 520 O ARG A 28 -1.454 10.326 -4.124 1.00 1.15 O ATOM 521 CB ARG A 28 1.343 12.224 -4.664 1.00 1.82 C ATOM 522 CG ARG A 28 0.519 13.217 -3.829 1.00 1.74 C ATOM 523 CD ARG A 28 -0.701 13.787 -4.576 1.00 1.66 C ATOM 524 NE ARG A 28 -0.831 15.236 -4.347 1.00 2.67 N ATOM 525 CZ ARG A 28 -1.341 15.825 -3.253 1.00 3.67 C ATOM 526 NH1 ARG A 28 -1.829 15.088 -2.248 1.00 4.15 N ATOM 527 NH2 ARG A 28 -1.343 17.162 -3.173 1.00 5.04 N ATOM 0 H ARG A 28 2.630 10.376 -5.607 1.00 1.56 H new ATOM 0 HA ARG A 28 0.894 10.454 -3.531 1.00 1.48 H new ATOM 0 HB2 ARG A 28 2.383 12.269 -4.339 1.00 1.82 H new ATOM 0 HB3 ARG A 28 1.321 12.538 -5.707 1.00 1.82 H new ATOM 0 HG2 ARG A 28 0.179 12.720 -2.921 1.00 1.74 H new ATOM 0 HG3 ARG A 28 1.163 14.041 -3.520 1.00 1.74 H new ATOM 0 HD2 ARG A 28 -0.602 13.592 -5.644 1.00 1.66 H new ATOM 0 HD3 ARG A 28 -1.606 13.280 -4.242 1.00 1.66 H new ATOM 0 HE ARG A 28 -0.502 15.852 -5.091 1.00 2.67 H new ATOM 0 HH11 ARG A 28 -1.816 14.070 -2.309 1.00 4.15 H new ATOM 0 HH12 ARG A 28 -2.214 15.544 -1.421 1.00 4.15 H new ATOM 0 HH21 ARG A 28 -0.960 17.719 -3.937 1.00 5.04 H new ATOM 0 HH22 ARG A 28 -1.727 17.623 -2.348 1.00 5.04 H new ATOM 541 N ARG A 29 -0.932 10.752 -6.261 1.00 1.44 N ATOM 542 CA ARG A 29 -2.276 10.495 -6.771 1.00 1.40 C ATOM 543 C ARG A 29 -2.806 9.113 -6.361 1.00 1.19 C ATOM 544 O ARG A 29 -3.831 9.026 -5.698 1.00 1.12 O ATOM 545 CB ARG A 29 -2.341 10.682 -8.295 1.00 1.64 C ATOM 546 CG ARG A 29 -1.083 10.184 -9.027 1.00 3.50 C ATOM 547 CD ARG A 29 -1.440 9.511 -10.358 1.00 3.96 C ATOM 548 NE ARG A 29 -0.329 8.755 -10.969 1.00 5.86 N ATOM 549 CZ ARG A 29 0.734 9.258 -11.620 1.00 6.89 C ATOM 550 NH1 ARG A 29 1.184 10.487 -11.350 1.00 7.48 N ATOM 551 NH2 ARG A 29 1.342 8.524 -12.558 1.00 7.82 N ATOM 0 H ARG A 29 -0.267 11.049 -6.975 1.00 1.44 H new ATOM 0 HA ARG A 29 -2.931 11.235 -6.310 1.00 1.40 H new ATOM 0 HB2 ARG A 29 -3.211 10.151 -8.682 1.00 1.64 H new ATOM 0 HB3 ARG A 29 -2.487 11.739 -8.518 1.00 1.64 H new ATOM 0 HG2 ARG A 29 -0.411 11.022 -9.210 1.00 3.50 H new ATOM 0 HG3 ARG A 29 -0.547 9.478 -8.393 1.00 3.50 H new ATOM 0 HD2 ARG A 29 -2.280 8.835 -10.197 1.00 3.96 H new ATOM 0 HD3 ARG A 29 -1.775 10.274 -11.060 1.00 3.96 H new ATOM 0 HE ARG A 29 -0.373 7.739 -10.888 1.00 5.86 H new ATOM 0 HH11 ARG A 29 0.720 11.056 -10.642 1.00 7.48 H new ATOM 0 HH12 ARG A 29 1.992 10.856 -11.852 1.00 7.48 H new ATOM 0 HH21 ARG A 29 0.999 7.589 -12.776 1.00 7.82 H new ATOM 0 HH22 ARG A 29 2.149 8.900 -13.056 1.00 7.82 H new ATOM 565 N ARG A 30 -2.133 8.026 -6.750 1.00 1.12 N ATOM 566 CA ARG A 30 -2.635 6.674 -6.513 1.00 0.96 C ATOM 567 C ARG A 30 -2.721 6.402 -4.999 1.00 0.81 C ATOM 568 O ARG A 30 -3.665 5.772 -4.536 1.00 0.78 O ATOM 569 CB ARG A 30 -1.794 5.663 -7.320 1.00 1.01 C ATOM 570 CG ARG A 30 -2.585 4.505 -7.976 1.00 1.11 C ATOM 571 CD ARG A 30 -2.333 3.106 -7.384 1.00 1.82 C ATOM 572 NE ARG A 30 -3.418 2.584 -6.533 1.00 1.78 N ATOM 573 CZ ARG A 30 -4.537 1.982 -6.971 1.00 2.14 C ATOM 574 NH1 ARG A 30 -4.883 2.045 -8.261 1.00 2.89 N ATOM 575 NH2 ARG A 30 -5.275 1.280 -6.111 1.00 3.27 N ATOM 0 H ARG A 30 -1.235 8.059 -7.233 1.00 1.12 H new ATOM 0 HA ARG A 30 -3.656 6.560 -6.878 1.00 0.96 H new ATOM 0 HB2 ARG A 30 -1.261 6.204 -8.102 1.00 1.01 H new ATOM 0 HB3 ARG A 30 -1.041 5.235 -6.659 1.00 1.01 H new ATOM 0 HG2 ARG A 30 -3.649 4.726 -7.898 1.00 1.11 H new ATOM 0 HG3 ARG A 30 -2.342 4.479 -9.038 1.00 1.11 H new ATOM 0 HD2 ARG A 30 -2.166 2.406 -8.203 1.00 1.82 H new ATOM 0 HD3 ARG A 30 -1.415 3.136 -6.798 1.00 1.82 H new ATOM 0 HE ARG A 30 -3.310 2.689 -5.524 1.00 1.78 H new ATOM 0 HH11 ARG A 30 -4.296 2.553 -8.922 1.00 2.89 H new ATOM 0 HH12 ARG A 30 -5.734 1.585 -8.584 1.00 2.89 H new ATOM 0 HH21 ARG A 30 -4.988 1.205 -5.135 1.00 3.27 H new ATOM 0 HH22 ARG A 30 -6.127 0.818 -6.429 1.00 3.27 H new ATOM 589 N ARG A 31 -1.776 6.944 -4.224 1.00 0.81 N ATOM 590 CA ARG A 31 -1.794 7.015 -2.769 1.00 0.78 C ATOM 591 C ARG A 31 -3.040 7.752 -2.242 1.00 0.80 C ATOM 592 O ARG A 31 -3.663 7.266 -1.304 1.00 0.78 O ATOM 593 CB ARG A 31 -0.470 7.605 -2.253 1.00 0.91 C ATOM 594 CG ARG A 31 0.672 6.619 -2.556 1.00 1.24 C ATOM 595 CD ARG A 31 2.094 7.088 -2.209 1.00 1.66 C ATOM 596 NE ARG A 31 2.242 7.214 -0.762 1.00 2.14 N ATOM 597 CZ ARG A 31 2.007 8.399 -0.204 1.00 3.06 C ATOM 598 NH1 ARG A 31 2.560 9.512 -0.680 1.00 3.95 N ATOM 599 NH2 ARG A 31 1.143 8.493 0.789 1.00 4.31 N ATOM 0 H ARG A 31 -0.936 7.366 -4.621 1.00 0.81 H new ATOM 0 HA ARG A 31 -1.874 6.004 -2.370 1.00 0.78 H new ATOM 0 HB2 ARG A 31 -0.275 8.565 -2.731 1.00 0.91 H new ATOM 0 HB3 ARG A 31 -0.533 7.789 -1.181 1.00 0.91 H new ATOM 0 HG2 ARG A 31 0.476 5.694 -2.014 1.00 1.24 H new ATOM 0 HG3 ARG A 31 0.642 6.379 -3.619 1.00 1.24 H new ATOM 0 HD2 ARG A 31 2.824 6.378 -2.596 1.00 1.66 H new ATOM 0 HD3 ARG A 31 2.296 8.046 -2.688 1.00 1.66 H new ATOM 0 HE ARG A 31 2.519 6.414 -0.193 1.00 2.14 H new ATOM 0 HH11 ARG A 31 3.179 9.468 -1.490 1.00 3.95 H new ATOM 0 HH12 ARG A 31 2.365 10.409 -0.235 1.00 3.95 H new ATOM 0 HH21 ARG A 31 0.659 7.660 1.125 1.00 4.31 H new ATOM 0 HH22 ARG A 31 0.959 9.399 1.221 1.00 4.31 H new ATOM 613 N ILE A 32 -3.437 8.884 -2.830 1.00 0.87 N ATOM 614 CA ILE A 32 -4.677 9.583 -2.471 1.00 0.92 C ATOM 615 C ILE A 32 -5.907 8.737 -2.835 1.00 0.86 C ATOM 616 O ILE A 32 -6.777 8.514 -1.991 1.00 0.80 O ATOM 617 CB ILE A 32 -4.707 10.988 -3.108 1.00 1.18 C ATOM 618 CG1 ILE A 32 -3.811 11.989 -2.353 1.00 1.37 C ATOM 619 CG2 ILE A 32 -6.126 11.555 -3.248 1.00 1.28 C ATOM 620 CD1 ILE A 32 -4.283 12.353 -0.939 1.00 2.39 C ATOM 0 H ILE A 32 -2.907 9.344 -3.570 1.00 0.87 H new ATOM 0 HA ILE A 32 -4.707 9.723 -1.390 1.00 0.92 H new ATOM 0 HB ILE A 32 -4.306 10.854 -4.113 1.00 1.18 H new ATOM 0 HG12 ILE A 32 -2.805 11.574 -2.287 1.00 1.37 H new ATOM 0 HG13 ILE A 32 -3.740 12.904 -2.941 1.00 1.37 H new ATOM 0 HG21 ILE A 32 -6.079 12.545 -3.702 1.00 1.28 H new ATOM 0 HG22 ILE A 32 -6.721 10.894 -3.878 1.00 1.28 H new ATOM 0 HG23 ILE A 32 -6.587 11.629 -2.263 1.00 1.28 H new ATOM 0 HD11 ILE A 32 -3.585 13.062 -0.494 1.00 2.39 H new ATOM 0 HD12 ILE A 32 -5.274 12.803 -0.991 1.00 2.39 H new ATOM 0 HD13 ILE A 32 -4.325 11.452 -0.326 1.00 2.39 H new ATOM 632 N GLU A 33 -5.917 8.161 -4.040 1.00 0.98 N ATOM 633 CA GLU A 33 -6.968 7.269 -4.503 1.00 1.09 C ATOM 634 C GLU A 33 -7.164 6.110 -3.527 1.00 0.93 C ATOM 635 O GLU A 33 -8.273 5.887 -3.040 1.00 1.03 O ATOM 636 CB GLU A 33 -6.645 6.734 -5.901 1.00 1.40 C ATOM 637 CG GLU A 33 -6.606 7.841 -6.967 1.00 1.91 C ATOM 638 CD GLU A 33 -7.957 8.019 -7.645 1.00 2.41 C ATOM 639 OE1 GLU A 33 -8.404 7.027 -8.260 1.00 2.49 O ATOM 640 OE2 GLU A 33 -8.506 9.135 -7.546 1.00 3.76 O ATOM 0 H GLU A 33 -5.179 8.308 -4.729 1.00 0.98 H new ATOM 0 HA GLU A 33 -7.896 7.839 -4.554 1.00 1.09 H new ATOM 0 HB2 GLU A 33 -5.682 6.225 -5.877 1.00 1.40 H new ATOM 0 HB3 GLU A 33 -7.391 5.991 -6.182 1.00 1.40 H new ATOM 0 HG2 GLU A 33 -6.305 8.781 -6.504 1.00 1.91 H new ATOM 0 HG3 GLU A 33 -5.852 7.598 -7.716 1.00 1.91 H new ATOM 647 N ILE A 34 -6.099 5.392 -3.189 1.00 0.76 N ATOM 648 CA ILE A 34 -6.192 4.200 -2.390 1.00 0.69 C ATOM 649 C ILE A 34 -6.422 4.566 -0.924 1.00 0.64 C ATOM 650 O ILE A 34 -7.231 3.921 -0.269 1.00 0.67 O ATOM 651 CB ILE A 34 -4.957 3.338 -2.655 1.00 0.75 C ATOM 652 CG1 ILE A 34 -5.243 1.898 -2.220 1.00 0.83 C ATOM 653 CG2 ILE A 34 -3.701 3.966 -2.044 1.00 1.14 C ATOM 654 CD1 ILE A 34 -4.143 1.330 -1.342 1.00 1.66 C ATOM 0 H ILE A 34 -5.147 5.631 -3.468 1.00 0.76 H new ATOM 0 HA ILE A 34 -7.056 3.596 -2.666 1.00 0.69 H new ATOM 0 HB ILE A 34 -4.740 3.296 -3.722 1.00 0.75 H new ATOM 0 HG12 ILE A 34 -6.189 1.866 -1.679 1.00 0.83 H new ATOM 0 HG13 ILE A 34 -5.359 1.271 -3.104 1.00 0.83 H new ATOM 0 HG21 ILE A 34 -2.840 3.330 -2.249 1.00 1.14 H new ATOM 0 HG22 ILE A 34 -3.537 4.951 -2.481 1.00 1.14 H new ATOM 0 HG23 ILE A 34 -3.831 4.064 -0.966 1.00 1.14 H new ATOM 0 HD11 ILE A 34 -4.394 0.307 -1.061 1.00 1.66 H new ATOM 0 HD12 ILE A 34 -3.201 1.335 -1.890 1.00 1.66 H new ATOM 0 HD13 ILE A 34 -4.043 1.939 -0.444 1.00 1.66 H new ATOM 666 N ALA A 35 -5.795 5.640 -0.425 1.00 0.63 N ATOM 667 CA ALA A 35 -6.132 6.209 0.871 1.00 0.59 C ATOM 668 C ALA A 35 -7.641 6.356 1.004 1.00 0.68 C ATOM 669 O ALA A 35 -8.234 5.757 1.903 1.00 0.81 O ATOM 670 CB ALA A 35 -5.433 7.558 1.073 1.00 0.59 C ATOM 0 H ALA A 35 -5.045 6.131 -0.912 1.00 0.63 H new ATOM 0 HA ALA A 35 -5.780 5.531 1.649 1.00 0.59 H new ATOM 0 HB1 ALA A 35 -5.700 7.964 2.049 1.00 0.59 H new ATOM 0 HB2 ALA A 35 -4.353 7.420 1.021 1.00 0.59 H new ATOM 0 HB3 ALA A 35 -5.748 8.251 0.293 1.00 0.59 H new ATOM 676 N HIS A 36 -8.274 7.113 0.104 1.00 0.73 N ATOM 677 CA HIS A 36 -9.682 7.425 0.318 1.00 0.85 C ATOM 678 C HIS A 36 -10.600 6.267 -0.072 1.00 1.01 C ATOM 679 O HIS A 36 -11.690 6.139 0.476 1.00 1.27 O ATOM 680 CB HIS A 36 -10.079 8.789 -0.254 1.00 1.10 C ATOM 681 CG HIS A 36 -9.886 9.001 -1.731 1.00 1.51 C ATOM 682 ND1 HIS A 36 -9.335 10.123 -2.289 1.00 3.00 N flip ATOM 683 CD2 HIS A 36 -10.425 8.253 -2.754 1.00 2.12 C flip ATOM 684 CE1 HIS A 36 -9.526 10.058 -3.669 1.00 3.88 C flip ATOM 685 NE2 HIS A 36 -10.187 8.912 -3.902 1.00 3.21 N flip ATOM 0 H HIS A 36 -7.856 7.504 -0.740 1.00 0.73 H new ATOM 0 HA HIS A 36 -9.829 7.537 1.392 1.00 0.85 H new ATOM 0 HB2 HIS A 36 -11.131 8.958 -0.024 1.00 1.10 H new ATOM 0 HB3 HIS A 36 -9.510 9.555 0.274 1.00 1.10 H new ATOM 0 HD2 HIS A 36 -10.943 7.311 -2.653 1.00 2.12 H new ATOM 0 HE1 HIS A 36 -9.207 10.783 -4.403 1.00 3.88 H new ATOM 0 HE2 HIS A 36 -10.470 8.585 -4.826 1.00 3.21 H new ATOM 693 N ALA A 37 -10.168 5.408 -1.000 1.00 1.06 N ATOM 694 CA ALA A 37 -10.925 4.223 -1.374 1.00 1.25 C ATOM 695 C ALA A 37 -10.890 3.164 -0.265 1.00 1.24 C ATOM 696 O ALA A 37 -11.931 2.736 0.225 1.00 1.35 O ATOM 697 CB ALA A 37 -10.389 3.675 -2.698 1.00 1.49 C ATOM 0 H ALA A 37 -9.289 5.518 -1.506 1.00 1.06 H new ATOM 0 HA ALA A 37 -11.971 4.497 -1.508 1.00 1.25 H new ATOM 0 HB1 ALA A 37 -10.955 2.787 -2.980 1.00 1.49 H new ATOM 0 HB2 ALA A 37 -10.493 4.433 -3.474 1.00 1.49 H new ATOM 0 HB3 ALA A 37 -9.337 3.414 -2.584 1.00 1.49 H new ATOM 703 N LEU A 38 -9.690 2.718 0.119 1.00 1.27 N ATOM 704 CA LEU A 38 -9.484 1.643 1.076 1.00 1.54 C ATOM 705 C LEU A 38 -9.672 2.111 2.526 1.00 1.47 C ATOM 706 O LEU A 38 -9.874 1.265 3.393 1.00 2.12 O ATOM 707 CB LEU A 38 -8.085 1.059 0.819 1.00 1.90 C ATOM 708 CG LEU A 38 -7.998 -0.430 0.486 1.00 1.66 C ATOM 709 CD1 LEU A 38 -8.969 -0.806 -0.635 1.00 2.98 C ATOM 710 CD2 LEU A 38 -6.566 -0.637 -0.005 1.00 1.49 C ATOM 0 H LEU A 38 -8.818 3.108 -0.239 1.00 1.27 H new ATOM 0 HA LEU A 38 -10.237 0.868 0.937 1.00 1.54 H new ATOM 0 HB2 LEU A 38 -7.633 1.615 -0.002 1.00 1.90 H new ATOM 0 HB3 LEU A 38 -7.475 1.243 1.703 1.00 1.90 H new ATOM 0 HG LEU A 38 -8.252 -1.043 1.351 1.00 1.66 H new ATOM 0 HD11 LEU A 38 -8.883 -1.871 -0.849 1.00 2.98 H new ATOM 0 HD12 LEU A 38 -9.989 -0.579 -0.324 1.00 2.98 H new ATOM 0 HD13 LEU A 38 -8.728 -0.236 -1.532 1.00 2.98 H new ATOM 0 HD21 LEU A 38 -6.419 -1.685 -0.266 1.00 1.49 H new ATOM 0 HD22 LEU A 38 -6.389 -0.016 -0.883 1.00 1.49 H new ATOM 0 HD23 LEU A 38 -5.867 -0.358 0.784 1.00 1.49 H new ATOM 722 N CYS A 39 -9.617 3.427 2.789 1.00 1.23 N ATOM 723 CA CYS A 39 -9.941 4.076 4.069 1.00 1.20 C ATOM 724 C CYS A 39 -8.709 4.164 4.981 1.00 1.08 C ATOM 725 O CYS A 39 -8.746 3.799 6.154 1.00 1.44 O ATOM 726 CB CYS A 39 -11.148 3.415 4.758 1.00 1.65 C ATOM 727 SG CYS A 39 -11.842 4.536 5.996 1.00 2.14 S ATOM 0 H CYS A 39 -9.331 4.101 2.078 1.00 1.23 H new ATOM 0 HA CYS A 39 -10.241 5.101 3.853 1.00 1.20 H new ATOM 0 HB2 CYS A 39 -11.907 3.163 4.017 1.00 1.65 H new ATOM 0 HB3 CYS A 39 -10.842 2.482 5.231 1.00 1.65 H new ATOM 0 HG CYS A 39 -12.862 3.970 6.571 1.00 2.14 H new ATOM 733 N LEU A 40 -7.585 4.616 4.415 1.00 0.71 N ATOM 734 CA LEU A 40 -6.276 4.688 5.064 1.00 0.61 C ATOM 735 C LEU A 40 -5.733 6.105 4.876 1.00 0.55 C ATOM 736 O LEU A 40 -6.317 6.905 4.150 1.00 0.56 O ATOM 737 CB LEU A 40 -5.276 3.687 4.458 1.00 0.51 C ATOM 738 CG LEU A 40 -5.550 2.220 4.802 1.00 1.15 C ATOM 739 CD1 LEU A 40 -6.842 1.792 4.131 1.00 2.43 C ATOM 740 CD2 LEU A 40 -4.381 1.336 4.344 1.00 0.83 C ATOM 0 H LEU A 40 -7.564 4.955 3.453 1.00 0.71 H new ATOM 0 HA LEU A 40 -6.397 4.439 6.118 1.00 0.61 H new ATOM 0 HB2 LEU A 40 -5.283 3.799 3.374 1.00 0.51 H new ATOM 0 HB3 LEU A 40 -4.273 3.945 4.799 1.00 0.51 H new ATOM 0 HG LEU A 40 -5.649 2.108 5.882 1.00 1.15 H new ATOM 0 HD11 LEU A 40 -7.047 0.748 4.369 1.00 2.43 H new ATOM 0 HD12 LEU A 40 -7.662 2.414 4.490 1.00 2.43 H new ATOM 0 HD13 LEU A 40 -6.746 1.906 3.051 1.00 2.43 H new ATOM 0 HD21 LEU A 40 -4.591 0.296 4.596 1.00 0.83 H new ATOM 0 HD22 LEU A 40 -4.255 1.430 3.265 1.00 0.83 H new ATOM 0 HD23 LEU A 40 -3.467 1.653 4.845 1.00 0.83 H new ATOM 752 N THR A 41 -4.589 6.404 5.495 1.00 0.75 N ATOM 753 CA THR A 41 -3.882 7.661 5.336 1.00 0.80 C ATOM 754 C THR A 41 -2.657 7.488 4.438 1.00 0.74 C ATOM 755 O THR A 41 -2.108 6.395 4.282 1.00 0.77 O ATOM 756 CB THR A 41 -3.505 8.233 6.709 1.00 0.94 C ATOM 757 OG1 THR A 41 -2.623 7.369 7.394 1.00 1.01 O ATOM 758 CG2 THR A 41 -4.750 8.466 7.569 1.00 1.58 C ATOM 0 H THR A 41 -4.124 5.759 6.134 1.00 0.75 H new ATOM 0 HA THR A 41 -4.542 8.376 4.845 1.00 0.80 H new ATOM 0 HB THR A 41 -3.007 9.187 6.535 1.00 0.94 H new ATOM 0 HG1 THR A 41 -3.076 6.520 7.581 1.00 1.01 H new ATOM 0 HG21 THR A 41 -4.453 8.872 8.536 1.00 1.58 H new ATOM 0 HG22 THR A 41 -5.412 9.172 7.067 1.00 1.58 H new ATOM 0 HG23 THR A 41 -5.272 7.521 7.717 1.00 1.58 H new ATOM 766 N GLU A 42 -2.202 8.601 3.866 1.00 0.78 N ATOM 767 CA GLU A 42 -1.074 8.632 2.958 1.00 0.80 C ATOM 768 C GLU A 42 0.151 8.049 3.653 1.00 0.74 C ATOM 769 O GLU A 42 0.829 7.181 3.094 1.00 0.75 O ATOM 770 CB GLU A 42 -0.810 10.088 2.499 1.00 1.06 C ATOM 771 CG GLU A 42 -1.406 10.426 1.112 1.00 1.69 C ATOM 772 CD GLU A 42 -0.512 11.346 0.280 1.00 2.35 C ATOM 773 OE1 GLU A 42 0.701 11.031 0.271 1.00 3.13 O ATOM 774 OE2 GLU A 42 -1.025 12.292 -0.355 1.00 3.20 O ATOM 0 H GLU A 42 -2.619 9.518 4.028 1.00 0.78 H new ATOM 0 HA GLU A 42 -1.293 8.031 2.076 1.00 0.80 H new ATOM 0 HB2 GLU A 42 -1.225 10.773 3.239 1.00 1.06 H new ATOM 0 HB3 GLU A 42 0.266 10.261 2.473 1.00 1.06 H new ATOM 0 HG2 GLU A 42 -1.576 9.501 0.562 1.00 1.69 H new ATOM 0 HG3 GLU A 42 -2.378 10.900 1.247 1.00 1.69 H new ATOM 781 N ARG A 43 0.417 8.563 4.852 1.00 0.75 N ATOM 782 CA ARG A 43 1.546 8.165 5.666 1.00 0.74 C ATOM 783 C ARG A 43 1.495 6.656 5.887 1.00 0.67 C ATOM 784 O ARG A 43 2.476 5.963 5.617 1.00 0.66 O ATOM 785 CB ARG A 43 1.522 8.926 6.999 1.00 0.87 C ATOM 786 CG ARG A 43 1.596 10.452 6.810 1.00 1.91 C ATOM 787 CD ARG A 43 1.596 11.177 8.162 1.00 2.63 C ATOM 788 NE ARG A 43 0.406 10.809 8.952 1.00 3.50 N ATOM 789 CZ ARG A 43 0.395 10.242 10.172 1.00 3.78 C ATOM 790 NH1 ARG A 43 1.490 10.253 10.940 1.00 4.09 N ATOM 791 NH2 ARG A 43 -0.722 9.653 10.611 1.00 4.55 N ATOM 0 H ARG A 43 -0.162 9.281 5.287 1.00 0.75 H new ATOM 0 HA ARG A 43 2.479 8.411 5.159 1.00 0.74 H new ATOM 0 HB2 ARG A 43 0.610 8.674 7.541 1.00 0.87 H new ATOM 0 HB3 ARG A 43 2.359 8.599 7.615 1.00 0.87 H new ATOM 0 HG2 ARG A 43 2.499 10.709 6.256 1.00 1.91 H new ATOM 0 HG3 ARG A 43 0.749 10.789 6.213 1.00 1.91 H new ATOM 0 HD2 ARG A 43 2.499 10.923 8.716 1.00 2.63 H new ATOM 0 HD3 ARG A 43 1.613 12.255 8.002 1.00 2.63 H new ATOM 0 HE ARG A 43 -0.502 11.004 8.530 1.00 3.50 H new ATOM 0 HH11 ARG A 43 2.345 10.694 10.602 1.00 4.09 H new ATOM 0 HH12 ARG A 43 1.470 9.820 11.863 1.00 4.09 H new ATOM 0 HH21 ARG A 43 -1.555 9.637 10.023 1.00 4.55 H new ATOM 0 HH22 ARG A 43 -0.741 9.220 11.534 1.00 4.55 H new ATOM 805 N GLN A 44 0.350 6.141 6.359 1.00 0.70 N ATOM 806 CA GLN A 44 0.303 4.728 6.717 1.00 0.63 C ATOM 807 C GLN A 44 0.473 3.867 5.463 1.00 0.55 C ATOM 808 O GLN A 44 1.133 2.830 5.518 1.00 0.55 O ATOM 809 CB GLN A 44 -0.940 4.369 7.550 1.00 0.83 C ATOM 810 CG GLN A 44 -2.138 3.945 6.696 1.00 1.17 C ATOM 811 CD GLN A 44 -3.437 3.942 7.486 1.00 1.94 C ATOM 812 OE1 GLN A 44 -3.942 5.003 7.836 1.00 3.18 O ATOM 813 NE2 GLN A 44 -4.035 2.783 7.712 1.00 2.65 N ATOM 0 H GLN A 44 -0.517 6.660 6.495 1.00 0.70 H new ATOM 0 HA GLN A 44 1.142 4.510 7.378 1.00 0.63 H new ATOM 0 HB2 GLN A 44 -0.688 3.561 8.237 1.00 0.83 H new ATOM 0 HB3 GLN A 44 -1.222 5.228 8.158 1.00 0.83 H new ATOM 0 HG2 GLN A 44 -2.233 4.621 5.847 1.00 1.17 H new ATOM 0 HG3 GLN A 44 -1.959 2.949 6.292 1.00 1.17 H new ATOM 0 HE21 GLN A 44 -3.594 1.914 7.411 1.00 2.65 H new ATOM 0 HE22 GLN A 44 -4.937 2.759 8.187 1.00 2.65 H new ATOM 822 N ILE A 45 -0.092 4.305 4.327 1.00 0.54 N ATOM 823 CA ILE A 45 0.068 3.568 3.085 1.00 0.51 C ATOM 824 C ILE A 45 1.542 3.527 2.714 1.00 0.52 C ATOM 825 O ILE A 45 2.097 2.440 2.588 1.00 0.70 O ATOM 826 CB ILE A 45 -0.822 4.159 1.985 1.00 0.56 C ATOM 827 CG1 ILE A 45 -2.252 3.696 2.278 1.00 0.72 C ATOM 828 CG2 ILE A 45 -0.413 3.658 0.591 1.00 0.61 C ATOM 829 CD1 ILE A 45 -3.289 4.594 1.622 1.00 1.57 C ATOM 0 H ILE A 45 -0.653 5.153 4.252 1.00 0.54 H new ATOM 0 HA ILE A 45 -0.264 2.538 3.212 1.00 0.51 H new ATOM 0 HB ILE A 45 -0.729 5.245 1.983 1.00 0.56 H new ATOM 0 HG12 ILE A 45 -2.382 2.674 1.923 1.00 0.72 H new ATOM 0 HG13 ILE A 45 -2.415 3.682 3.356 1.00 0.72 H new ATOM 0 HG21 ILE A 45 -1.067 4.099 -0.161 1.00 0.61 H new ATOM 0 HG22 ILE A 45 0.618 3.947 0.389 1.00 0.61 H new ATOM 0 HG23 ILE A 45 -0.500 2.572 0.555 1.00 0.61 H new ATOM 0 HD11 ILE A 45 -4.288 4.228 1.857 1.00 1.57 H new ATOM 0 HD12 ILE A 45 -3.178 5.612 1.997 1.00 1.57 H new ATOM 0 HD13 ILE A 45 -3.145 4.587 0.542 1.00 1.57 H new ATOM 841 N LYS A 46 2.193 4.686 2.554 1.00 0.47 N ATOM 842 CA LYS A 46 3.613 4.711 2.235 1.00 0.51 C ATOM 843 C LYS A 46 4.423 3.850 3.209 1.00 0.44 C ATOM 844 O LYS A 46 5.383 3.217 2.789 1.00 0.50 O ATOM 845 CB LYS A 46 4.150 6.154 2.189 1.00 0.63 C ATOM 846 CG LYS A 46 5.291 6.334 1.167 1.00 1.04 C ATOM 847 CD LYS A 46 6.674 6.713 1.730 1.00 1.48 C ATOM 848 CE LYS A 46 7.456 5.577 2.417 1.00 2.98 C ATOM 849 NZ LYS A 46 7.167 5.455 3.861 1.00 4.14 N ATOM 0 H LYS A 46 1.759 5.605 2.640 1.00 0.47 H new ATOM 0 HA LYS A 46 3.731 4.280 1.241 1.00 0.51 H new ATOM 0 HB2 LYS A 46 3.334 6.833 1.940 1.00 0.63 H new ATOM 0 HB3 LYS A 46 4.508 6.436 3.179 1.00 0.63 H new ATOM 0 HG2 LYS A 46 5.395 5.405 0.607 1.00 1.04 H new ATOM 0 HG3 LYS A 46 4.991 7.103 0.455 1.00 1.04 H new ATOM 0 HD2 LYS A 46 7.282 7.105 0.914 1.00 1.48 H new ATOM 0 HD3 LYS A 46 6.543 7.523 2.447 1.00 1.48 H new ATOM 0 HE2 LYS A 46 7.218 4.634 1.926 1.00 2.98 H new ATOM 0 HE3 LYS A 46 8.524 5.747 2.281 1.00 2.98 H new ATOM 0 HZ1 LYS A 46 8.025 5.673 4.406 1.00 4.14 H new ATOM 0 HZ2 LYS A 46 6.413 6.122 4.122 1.00 4.14 H new ATOM 0 HZ3 LYS A 46 6.860 4.484 4.073 1.00 4.14 H new ATOM 863 N ILE A 47 4.110 3.878 4.508 1.00 0.46 N ATOM 864 CA ILE A 47 4.778 3.037 5.501 1.00 0.45 C ATOM 865 C ILE A 47 4.586 1.546 5.184 1.00 0.41 C ATOM 866 O ILE A 47 5.574 0.838 4.992 1.00 0.44 O ATOM 867 CB ILE A 47 4.327 3.423 6.924 1.00 0.51 C ATOM 868 CG1 ILE A 47 4.855 4.816 7.325 1.00 0.85 C ATOM 869 CG2 ILE A 47 4.726 2.372 7.971 1.00 0.63 C ATOM 870 CD1 ILE A 47 6.313 4.838 7.797 1.00 1.43 C ATOM 0 H ILE A 47 3.388 4.483 4.898 1.00 0.46 H new ATOM 0 HA ILE A 47 5.852 3.215 5.455 1.00 0.45 H new ATOM 0 HB ILE A 47 3.238 3.461 6.901 1.00 0.51 H new ATOM 0 HG12 ILE A 47 4.754 5.487 6.472 1.00 0.85 H new ATOM 0 HG13 ILE A 47 4.224 5.213 8.120 1.00 0.85 H new ATOM 0 HG21 ILE A 47 4.385 2.692 8.956 1.00 0.63 H new ATOM 0 HG22 ILE A 47 4.266 1.416 7.721 1.00 0.63 H new ATOM 0 HG23 ILE A 47 5.810 2.261 7.981 1.00 0.63 H new ATOM 0 HD11 ILE A 47 6.596 5.858 8.057 1.00 1.43 H new ATOM 0 HD12 ILE A 47 6.422 4.197 8.672 1.00 1.43 H new ATOM 0 HD13 ILE A 47 6.960 4.475 6.998 1.00 1.43 H new ATOM 882 N TRP A 48 3.348 1.053 5.102 1.00 0.42 N ATOM 883 CA TRP A 48 3.109 -0.369 4.851 1.00 0.46 C ATOM 884 C TRP A 48 3.708 -0.784 3.492 1.00 0.47 C ATOM 885 O TRP A 48 4.413 -1.791 3.399 1.00 0.47 O ATOM 886 CB TRP A 48 1.613 -0.681 5.016 1.00 0.54 C ATOM 887 CG TRP A 48 1.216 -2.125 4.894 1.00 0.57 C ATOM 888 CD1 TRP A 48 0.907 -2.984 5.893 1.00 0.63 C ATOM 889 CD2 TRP A 48 1.037 -2.882 3.668 1.00 0.59 C ATOM 890 NE1 TRP A 48 0.528 -4.202 5.359 1.00 0.66 N ATOM 891 CE2 TRP A 48 0.613 -4.207 3.984 1.00 0.64 C ATOM 892 CE3 TRP A 48 1.079 -2.527 2.311 1.00 0.63 C ATOM 893 CZ2 TRP A 48 0.309 -5.148 2.984 1.00 0.68 C ATOM 894 CZ3 TRP A 48 0.819 -3.459 1.306 1.00 0.67 C ATOM 895 CH2 TRP A 48 0.438 -4.751 1.650 1.00 0.68 C ATOM 0 H TRP A 48 2.502 1.613 5.205 1.00 0.42 H new ATOM 0 HA TRP A 48 3.626 -0.981 5.590 1.00 0.46 H new ATOM 0 HB2 TRP A 48 1.294 -0.320 5.994 1.00 0.54 H new ATOM 0 HB3 TRP A 48 1.060 -0.110 4.270 1.00 0.54 H new ATOM 0 HD1 TRP A 48 0.950 -2.753 6.947 1.00 0.63 H new ATOM 0 HE1 TRP A 48 0.222 -5.000 5.916 1.00 0.66 H new ATOM 0 HE3 TRP A 48 1.318 -1.510 2.039 1.00 0.63 H new ATOM 0 HZ2 TRP A 48 -0.014 -6.147 3.239 1.00 0.68 H new ATOM 0 HZ3 TRP A 48 0.913 -3.179 0.267 1.00 0.67 H new ATOM 0 HH2 TRP A 48 0.237 -5.466 0.866 1.00 0.68 H new ATOM 906 N PHE A 49 3.519 0.042 2.454 1.00 0.49 N ATOM 907 CA PHE A 49 4.163 -0.119 1.147 1.00 0.52 C ATOM 908 C PHE A 49 5.669 0.156 1.185 1.00 0.56 C ATOM 909 O PHE A 49 6.318 0.073 0.148 1.00 1.06 O ATOM 910 CB PHE A 49 3.511 0.770 0.066 1.00 0.71 C ATOM 911 CG PHE A 49 2.547 0.042 -0.845 1.00 0.82 C ATOM 912 CD1 PHE A 49 1.218 -0.146 -0.429 1.00 0.81 C ATOM 913 CD2 PHE A 49 2.978 -0.476 -2.083 1.00 1.10 C ATOM 914 CE1 PHE A 49 0.319 -0.846 -1.248 1.00 0.97 C ATOM 915 CE2 PHE A 49 2.064 -1.140 -2.919 1.00 1.30 C ATOM 916 CZ PHE A 49 0.741 -1.341 -2.490 1.00 1.21 C ATOM 0 H PHE A 49 2.904 0.854 2.502 1.00 0.49 H new ATOM 0 HA PHE A 49 4.015 -1.167 0.885 1.00 0.52 H new ATOM 0 HB2 PHE A 49 2.982 1.587 0.556 1.00 0.71 H new ATOM 0 HB3 PHE A 49 4.297 1.218 -0.541 1.00 0.71 H new ATOM 0 HD1 PHE A 49 0.889 0.248 0.521 1.00 0.81 H new ATOM 0 HD2 PHE A 49 4.008 -0.363 -2.388 1.00 1.10 H new ATOM 0 HE1 PHE A 49 -0.698 -1.004 -0.922 1.00 0.97 H new ATOM 0 HE2 PHE A 49 2.378 -1.495 -3.889 1.00 1.30 H new ATOM 0 HZ PHE A 49 0.047 -1.879 -3.119 1.00 1.21 H new ATOM 926 N GLN A 50 6.266 0.539 2.310 1.00 0.58 N ATOM 927 CA GLN A 50 7.715 0.525 2.455 1.00 0.55 C ATOM 928 C GLN A 50 8.118 -0.924 2.693 1.00 0.52 C ATOM 929 O GLN A 50 8.990 -1.465 2.015 1.00 0.57 O ATOM 930 CB GLN A 50 8.134 1.433 3.619 1.00 0.74 C ATOM 931 CG GLN A 50 9.545 2.002 3.441 1.00 0.60 C ATOM 932 CD GLN A 50 9.936 2.970 4.556 1.00 1.58 C ATOM 933 OE1 GLN A 50 9.090 3.152 5.571 1.00 2.79 O flip ATOM 934 NE2 GLN A 50 10.980 3.603 4.485 1.00 2.22 N flip ATOM 0 H GLN A 50 5.765 0.864 3.137 1.00 0.58 H new ATOM 0 HA GLN A 50 8.214 0.907 1.565 1.00 0.55 H new ATOM 0 HB2 GLN A 50 7.423 2.254 3.709 1.00 0.74 H new ATOM 0 HB3 GLN A 50 8.088 0.869 4.550 1.00 0.74 H new ATOM 0 HG2 GLN A 50 10.262 1.181 3.410 1.00 0.60 H new ATOM 0 HG3 GLN A 50 9.607 2.516 2.482 1.00 0.60 H new ATOM 0 HE21 GLN A 50 11.616 3.452 3.702 1.00 2.22 H new ATOM 0 HE22 GLN A 50 11.215 4.282 5.209 1.00 2.22 H new ATOM 943 N ASN A 51 7.441 -1.542 3.661 1.00 0.59 N ATOM 944 CA ASN A 51 7.722 -2.898 4.091 1.00 0.68 C ATOM 945 C ASN A 51 7.417 -3.847 2.935 1.00 0.70 C ATOM 946 O ASN A 51 8.304 -4.545 2.443 1.00 0.90 O ATOM 947 CB ASN A 51 6.913 -3.254 5.352 1.00 0.79 C ATOM 948 CG ASN A 51 6.867 -2.156 6.418 1.00 1.30 C ATOM 949 OD1 ASN A 51 5.816 -1.889 6.988 1.00 2.68 O ATOM 950 ND2 ASN A 51 7.988 -1.494 6.696 1.00 2.47 N ATOM 0 H ASN A 51 6.674 -1.103 4.170 1.00 0.59 H new ATOM 0 HA ASN A 51 8.774 -2.992 4.360 1.00 0.68 H new ATOM 0 HB2 ASN A 51 5.892 -3.495 5.055 1.00 0.79 H new ATOM 0 HB3 ASN A 51 7.337 -4.154 5.796 1.00 0.79 H new ATOM 0 HD21 ASN A 51 7.981 -0.750 7.394 1.00 2.47 H new ATOM 0 HD22 ASN A 51 8.854 -1.731 6.211 1.00 2.47 H new ATOM 957 N ARG A 52 6.171 -3.835 2.450 1.00 0.66 N ATOM 958 CA ARG A 52 5.755 -4.569 1.289 1.00 0.72 C ATOM 959 C ARG A 52 6.334 -3.865 0.052 1.00 1.27 C ATOM 960 O ARG A 52 5.618 -3.174 -0.662 1.00 2.83 O ATOM 961 CB ARG A 52 4.219 -4.611 1.330 1.00 0.88 C ATOM 962 CG ARG A 52 3.690 -5.333 0.100 1.00 0.86 C ATOM 963 CD ARG A 52 2.673 -6.463 0.341 1.00 2.00 C ATOM 964 NE ARG A 52 3.295 -7.758 0.549 1.00 3.08 N ATOM 965 CZ ARG A 52 2.577 -8.841 0.874 1.00 4.57 C ATOM 966 NH1 ARG A 52 1.725 -9.344 -0.019 1.00 5.24 N ATOM 967 NH2 ARG A 52 2.701 -9.369 2.097 1.00 5.86 N ATOM 0 H ARG A 52 5.418 -3.296 2.877 1.00 0.66 H new ATOM 0 HA ARG A 52 6.118 -5.596 1.256 1.00 0.72 H new ATOM 0 HB2 ARG A 52 3.884 -5.120 2.234 1.00 0.88 H new ATOM 0 HB3 ARG A 52 3.819 -3.598 1.368 1.00 0.88 H new ATOM 0 HG2 ARG A 52 3.228 -4.594 -0.555 1.00 0.86 H new ATOM 0 HG3 ARG A 52 4.540 -5.750 -0.440 1.00 0.86 H new ATOM 0 HD2 ARG A 52 2.064 -6.216 1.211 1.00 2.00 H new ATOM 0 HD3 ARG A 52 1.999 -6.524 -0.513 1.00 2.00 H new ATOM 0 HE ARG A 52 4.306 -7.846 0.445 1.00 3.08 H new ATOM 0 HH11 ARG A 52 1.627 -8.905 -0.934 1.00 5.24 H new ATOM 0 HH12 ARG A 52 1.171 -10.168 0.213 1.00 5.24 H new ATOM 0 HH21 ARG A 52 3.338 -8.947 2.773 1.00 5.86 H new ATOM 0 HH22 ARG A 52 2.158 -10.194 2.354 1.00 5.86 H new ATOM 981 N ARG A 53 7.639 -4.051 -0.173 1.00 0.91 N ATOM 982 CA ARG A 53 8.431 -3.639 -1.333 1.00 1.03 C ATOM 983 C ARG A 53 9.905 -3.946 -1.067 1.00 0.94 C ATOM 984 O ARG A 53 10.595 -4.419 -1.976 1.00 1.01 O ATOM 985 CB ARG A 53 8.281 -2.149 -1.699 1.00 1.32 C ATOM 986 CG ARG A 53 7.343 -1.900 -2.899 1.00 2.06 C ATOM 987 CD ARG A 53 7.414 -0.453 -3.397 1.00 2.67 C ATOM 988 NE ARG A 53 7.283 0.469 -2.267 1.00 3.12 N ATOM 989 CZ ARG A 53 8.070 1.503 -1.941 1.00 3.37 C ATOM 990 NH1 ARG A 53 9.004 1.959 -2.779 1.00 3.59 N ATOM 991 NH2 ARG A 53 7.905 2.064 -0.743 1.00 4.61 N ATOM 0 H ARG A 53 8.217 -4.536 0.513 1.00 0.91 H new ATOM 0 HA ARG A 53 8.051 -4.204 -2.184 1.00 1.03 H new ATOM 0 HB2 ARG A 53 7.901 -1.607 -0.833 1.00 1.32 H new ATOM 0 HB3 ARG A 53 9.265 -1.738 -1.926 1.00 1.32 H new ATOM 0 HG2 ARG A 53 7.608 -2.576 -3.712 1.00 2.06 H new ATOM 0 HG3 ARG A 53 6.318 -2.134 -2.612 1.00 2.06 H new ATOM 0 HD2 ARG A 53 8.360 -0.282 -3.910 1.00 2.67 H new ATOM 0 HD3 ARG A 53 6.621 -0.269 -4.122 1.00 2.67 H new ATOM 0 HE ARG A 53 6.490 0.302 -1.648 1.00 3.12 H new ATOM 0 HH11 ARG A 53 9.130 1.519 -3.690 1.00 3.59 H new ATOM 0 HH12 ARG A 53 9.591 2.748 -2.508 1.00 3.59 H new ATOM 0 HH21 ARG A 53 7.195 1.704 -0.105 1.00 4.61 H new ATOM 0 HH22 ARG A 53 8.488 2.853 -0.465 1.00 4.61 H new ATOM 1005 N MET A 54 10.399 -3.679 0.151 1.00 0.94 N ATOM 1006 CA MET A 54 11.747 -4.010 0.531 1.00 1.19 C ATOM 1007 C MET A 54 11.841 -5.540 0.446 1.00 1.10 C ATOM 1008 O MET A 54 11.173 -6.231 1.208 1.00 1.02 O ATOM 1009 CB MET A 54 12.003 -3.377 1.912 1.00 1.42 C ATOM 1010 CG MET A 54 12.846 -4.280 2.797 1.00 1.73 C ATOM 1011 SD MET A 54 13.682 -3.512 4.209 1.00 2.42 S ATOM 1012 CE MET A 54 12.259 -2.874 5.118 1.00 3.34 C ATOM 0 H MET A 54 9.860 -3.226 0.889 1.00 0.94 H new ATOM 0 HA MET A 54 12.535 -3.615 -0.110 1.00 1.19 H new ATOM 0 HB2 MET A 54 12.507 -2.419 1.785 1.00 1.42 H new ATOM 0 HB3 MET A 54 11.050 -3.174 2.402 1.00 1.42 H new ATOM 0 HG2 MET A 54 12.204 -5.075 3.176 1.00 1.73 H new ATOM 0 HG3 MET A 54 13.604 -4.753 2.172 1.00 1.73 H new ATOM 0 HE1 MET A 54 12.601 -2.369 6.021 1.00 3.34 H new ATOM 0 HE2 MET A 54 11.714 -2.168 4.492 1.00 3.34 H new ATOM 0 HE3 MET A 54 11.602 -3.700 5.391 1.00 3.34 H new ATOM 1022 N LYS A 55 12.608 -5.999 -0.551 1.00 1.85 N ATOM 1023 CA LYS A 55 12.905 -7.303 -1.104 1.00 2.07 C ATOM 1024 C LYS A 55 12.871 -7.279 -2.626 1.00 2.21 C ATOM 1025 O LYS A 55 13.829 -7.689 -3.276 1.00 3.10 O ATOM 1026 CB LYS A 55 12.165 -8.468 -0.483 1.00 2.29 C ATOM 1027 CG LYS A 55 10.834 -8.958 -1.092 1.00 2.99 C ATOM 1028 CD LYS A 55 9.673 -7.946 -1.112 1.00 4.70 C ATOM 1029 CE LYS A 55 8.297 -8.615 -1.004 1.00 5.64 C ATOM 1030 NZ LYS A 55 8.032 -9.570 -2.099 1.00 6.66 N ATOM 0 H LYS A 55 13.133 -5.306 -1.084 1.00 1.85 H new ATOM 0 HA LYS A 55 13.932 -7.514 -0.807 1.00 2.07 H new ATOM 0 HB2 LYS A 55 12.848 -9.317 -0.475 1.00 2.29 H new ATOM 0 HB3 LYS A 55 11.968 -8.208 0.557 1.00 2.29 H new ATOM 0 HG2 LYS A 55 11.025 -9.278 -2.116 1.00 2.99 H new ATOM 0 HG3 LYS A 55 10.509 -9.839 -0.538 1.00 2.99 H new ATOM 0 HD2 LYS A 55 9.796 -7.243 -0.288 1.00 4.70 H new ATOM 0 HD3 LYS A 55 9.718 -7.367 -2.034 1.00 4.70 H new ATOM 0 HE2 LYS A 55 8.227 -9.137 -0.049 1.00 5.64 H new ATOM 0 HE3 LYS A 55 7.524 -7.846 -1.005 1.00 5.64 H new ATOM 0 HZ1 LYS A 55 7.076 -9.964 -1.992 1.00 6.66 H new ATOM 0 HZ2 LYS A 55 8.103 -9.079 -3.013 1.00 6.66 H new ATOM 0 HZ3 LYS A 55 8.730 -10.340 -2.064 1.00 6.66 H new ATOM 1044 N TRP A 56 11.867 -6.628 -3.214 1.00 1.79 N ATOM 1045 CA TRP A 56 11.860 -6.491 -4.661 1.00 1.85 C ATOM 1046 C TRP A 56 12.879 -5.445 -5.110 1.00 2.04 C ATOM 1047 O TRP A 56 13.467 -5.584 -6.175 1.00 2.82 O ATOM 1048 CB TRP A 56 10.464 -6.246 -5.231 1.00 1.80 C ATOM 1049 CG TRP A 56 10.276 -6.825 -6.602 1.00 1.78 C ATOM 1050 CD1 TRP A 56 9.688 -8.008 -6.882 1.00 1.74 C ATOM 1051 CD2 TRP A 56 10.771 -6.325 -7.875 1.00 2.04 C ATOM 1052 NE1 TRP A 56 9.734 -8.242 -8.241 1.00 1.97 N ATOM 1053 CE2 TRP A 56 10.410 -7.241 -8.904 1.00 2.14 C ATOM 1054 CE3 TRP A 56 11.482 -5.175 -8.260 1.00 2.37 C ATOM 1055 CZ2 TRP A 56 10.739 -7.021 -10.249 1.00 2.53 C ATOM 1056 CZ3 TRP A 56 11.918 -4.997 -9.583 1.00 2.72 C ATOM 1057 CH2 TRP A 56 11.492 -5.885 -10.589 1.00 2.80 C ATOM 0 H TRP A 56 11.077 -6.203 -2.728 1.00 1.79 H new ATOM 0 HA TRP A 56 12.169 -7.449 -5.080 1.00 1.85 H new ATOM 0 HB2 TRP A 56 9.723 -6.676 -4.557 1.00 1.80 H new ATOM 0 HB3 TRP A 56 10.277 -5.173 -5.268 1.00 1.80 H new ATOM 0 HD1 TRP A 56 9.248 -8.671 -6.152 1.00 1.74 H new ATOM 0 HE1 TRP A 56 9.319 -9.054 -8.698 1.00 1.97 H new ATOM 0 HE3 TRP A 56 11.697 -4.414 -7.524 1.00 2.37 H new ATOM 0 HZ2 TRP A 56 10.418 -7.715 -11.012 1.00 2.53 H new ATOM 0 HZ3 TRP A 56 12.580 -4.179 -9.829 1.00 2.72 H new ATOM 0 HH2 TRP A 56 11.744 -5.693 -11.621 1.00 2.80 H new