USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=12 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+ 166:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 1.11 K(o=2.3,f=-11!) USER MOD Set 2.1: A 41 THR OG1 : rot 180:sc= 0.0342 USER MOD Set 2.2: A 44 GLN : amide:sc= -6.46! C(o=-6.4!,f=-6.3!) USER MOD Set 3.1: A 9 THR OG1 : rot 180:sc= -0.367 USER MOD Set 3.2: A 12 GLN : amide:sc= -5.38! C(o=-5.7!,f=-7.9!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -66:sc= 0.176 USER MOD Single : A 18 LYS NZ :NH3+ 159:sc= 1.14 (180deg=-0.0223!) USER MOD Single : A 21 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.049) USER MOD Single : A 23 ASN : amide:sc= 1.07 K(o=1.1,f=-0.026) USER MOD Single : A 25 TYR OH : rot 15:sc= 1.01 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.059) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0124 K(o=-0.012,f=-1.2) USER MOD Single : A 54 MET CE :methyl -150:sc= 0 (180deg=-0.254) USER MOD Single : A 55 LYS NZ :NH3+ -177:sc=-0.00785 (180deg=-0.0245) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -3.705 -3.042 11.444 1.00 0.77 N ATOM 153 CA TYR A 8 -4.528 -3.126 10.243 1.00 0.68 C ATOM 154 C TYR A 8 -5.398 -4.379 10.339 1.00 0.69 C ATOM 155 O TYR A 8 -4.981 -5.346 10.974 1.00 0.87 O ATOM 156 CB TYR A 8 -3.624 -3.211 9.001 1.00 0.69 C ATOM 157 CG TYR A 8 -2.428 -2.278 9.006 1.00 0.74 C ATOM 158 CD1 TYR A 8 -2.604 -0.902 9.241 1.00 1.74 C ATOM 159 CD2 TYR A 8 -1.125 -2.799 8.884 1.00 2.16 C ATOM 160 CE1 TYR A 8 -1.499 -0.059 9.417 1.00 1.81 C ATOM 161 CE2 TYR A 8 -0.017 -1.951 9.040 1.00 2.19 C ATOM 162 CZ TYR A 8 -0.206 -0.586 9.307 1.00 0.98 C ATOM 163 OH TYR A 8 0.877 0.213 9.522 1.00 1.15 O ATOM 0 HA TYR A 8 -5.159 -2.241 10.157 1.00 0.68 H new ATOM 0 HB2 TYR A 8 -3.265 -4.235 8.903 1.00 0.69 H new ATOM 0 HB3 TYR A 8 -4.226 -2.998 8.118 1.00 0.69 H new ATOM 0 HD1 TYR A 8 -3.602 -0.491 9.286 1.00 1.74 H new ATOM 0 HD2 TYR A 8 -0.979 -3.848 8.671 1.00 2.16 H new ATOM 0 HE1 TYR A 8 -1.643 0.989 9.636 1.00 1.81 H new ATOM 0 HE2 TYR A 8 0.983 -2.350 8.954 1.00 2.19 H new ATOM 0 HH TYR A 8 1.698 -0.310 9.407 1.00 1.15 H new ATOM 173 N THR A 9 -6.578 -4.387 9.711 1.00 0.67 N ATOM 174 CA THR A 9 -7.360 -5.610 9.594 1.00 0.79 C ATOM 175 C THR A 9 -6.815 -6.451 8.443 1.00 0.70 C ATOM 176 O THR A 9 -6.137 -5.953 7.541 1.00 0.61 O ATOM 177 CB THR A 9 -8.869 -5.336 9.469 1.00 1.00 C ATOM 178 OG1 THR A 9 -9.212 -4.827 8.200 1.00 1.14 O ATOM 179 CG2 THR A 9 -9.369 -4.391 10.567 1.00 0.98 C ATOM 0 H THR A 9 -7.005 -3.566 9.281 1.00 0.67 H new ATOM 0 HA THR A 9 -7.254 -6.180 10.517 1.00 0.79 H new ATOM 0 HB THR A 9 -9.364 -6.299 9.592 1.00 1.00 H new ATOM 0 HG1 THR A 9 -10.178 -4.668 8.161 1.00 1.14 H new ATOM 0 HG21 THR A 9 -10.439 -4.223 10.443 1.00 0.98 H new ATOM 0 HG22 THR A 9 -9.182 -4.837 11.544 1.00 0.98 H new ATOM 0 HG23 THR A 9 -8.842 -3.440 10.496 1.00 0.98 H new ATOM 187 N ARG A 10 -7.135 -7.746 8.460 1.00 0.74 N ATOM 188 CA ARG A 10 -6.811 -8.620 7.351 1.00 0.70 C ATOM 189 C ARG A 10 -7.391 -8.039 6.059 1.00 0.66 C ATOM 190 O ARG A 10 -6.691 -7.955 5.054 1.00 0.61 O ATOM 191 CB ARG A 10 -7.302 -10.041 7.665 1.00 0.89 C ATOM 192 CG ARG A 10 -6.929 -11.036 6.556 1.00 0.92 C ATOM 193 CD ARG A 10 -8.090 -11.313 5.587 1.00 1.86 C ATOM 194 NE ARG A 10 -8.667 -12.650 5.829 1.00 2.83 N ATOM 195 CZ ARG A 10 -8.610 -13.725 5.018 1.00 3.73 C ATOM 196 NH1 ARG A 10 -8.125 -13.629 3.774 1.00 4.07 N ATOM 197 NH2 ARG A 10 -9.043 -14.912 5.462 1.00 5.05 N ATOM 0 H ARG A 10 -7.618 -8.205 9.233 1.00 0.74 H new ATOM 0 HA ARG A 10 -5.733 -8.687 7.204 1.00 0.70 H new ATOM 0 HB2 ARG A 10 -6.872 -10.373 8.610 1.00 0.89 H new ATOM 0 HB3 ARG A 10 -8.384 -10.031 7.794 1.00 0.89 H new ATOM 0 HG2 ARG A 10 -6.079 -10.646 5.995 1.00 0.92 H new ATOM 0 HG3 ARG A 10 -6.608 -11.974 7.009 1.00 0.92 H new ATOM 0 HD2 ARG A 10 -8.861 -10.552 5.709 1.00 1.86 H new ATOM 0 HD3 ARG A 10 -7.735 -11.246 4.559 1.00 1.86 H new ATOM 0 HE ARG A 10 -9.166 -12.774 6.710 1.00 2.83 H new ATOM 0 HH11 ARG A 10 -7.790 -12.731 3.425 1.00 4.07 H new ATOM 0 HH12 ARG A 10 -8.090 -14.454 3.175 1.00 4.07 H new ATOM 0 HH21 ARG A 10 -9.413 -14.998 6.409 1.00 5.05 H new ATOM 0 HH22 ARG A 10 -9.003 -15.730 4.854 1.00 5.05 H new ATOM 211 N TYR A 11 -8.653 -7.595 6.101 1.00 0.76 N ATOM 212 CA TYR A 11 -9.323 -7.032 4.933 1.00 0.82 C ATOM 213 C TYR A 11 -8.563 -5.813 4.413 1.00 0.75 C ATOM 214 O TYR A 11 -8.266 -5.703 3.227 1.00 0.78 O ATOM 215 CB TYR A 11 -10.777 -6.667 5.259 1.00 0.96 C ATOM 216 CG TYR A 11 -11.491 -6.026 4.082 1.00 1.03 C ATOM 217 CD1 TYR A 11 -11.636 -6.748 2.883 1.00 1.98 C ATOM 218 CD2 TYR A 11 -11.848 -4.664 4.122 1.00 2.09 C ATOM 219 CE1 TYR A 11 -12.061 -6.099 1.714 1.00 2.04 C ATOM 220 CE2 TYR A 11 -12.279 -4.017 2.950 1.00 2.13 C ATOM 221 CZ TYR A 11 -12.326 -4.722 1.737 1.00 1.22 C ATOM 222 OH TYR A 11 -12.654 -4.066 0.589 1.00 1.37 O ATOM 0 H TYR A 11 -9.231 -7.617 6.941 1.00 0.76 H new ATOM 0 HA TYR A 11 -9.333 -7.790 4.149 1.00 0.82 H new ATOM 0 HB2 TYR A 11 -11.315 -7.565 5.561 1.00 0.96 H new ATOM 0 HB3 TYR A 11 -10.796 -5.983 6.108 1.00 0.96 H new ATOM 0 HD1 TYR A 11 -11.419 -7.806 2.863 1.00 1.98 H new ATOM 0 HD2 TYR A 11 -11.791 -4.117 5.052 1.00 2.09 H new ATOM 0 HE1 TYR A 11 -12.184 -6.659 0.798 1.00 2.04 H new ATOM 0 HE2 TYR A 11 -12.574 -2.978 2.983 1.00 2.13 H new ATOM 0 HH TYR A 11 -12.806 -3.118 0.786 1.00 1.37 H new ATOM 232 N GLN A 12 -8.225 -4.907 5.327 1.00 0.71 N ATOM 233 CA GLN A 12 -7.413 -3.731 5.053 1.00 0.71 C ATOM 234 C GLN A 12 -6.170 -4.122 4.252 1.00 0.61 C ATOM 235 O GLN A 12 -5.921 -3.599 3.164 1.00 0.66 O ATOM 236 CB GLN A 12 -7.055 -3.141 6.415 1.00 0.79 C ATOM 237 CG GLN A 12 -6.763 -1.654 6.485 1.00 1.12 C ATOM 238 CD GLN A 12 -6.659 -1.260 7.959 1.00 1.91 C ATOM 239 OE1 GLN A 12 -7.372 -1.796 8.804 1.00 3.51 O ATOM 240 NE2 GLN A 12 -5.743 -0.377 8.312 1.00 1.91 N ATOM 0 H GLN A 12 -8.517 -4.975 6.302 1.00 0.71 H new ATOM 0 HA GLN A 12 -7.944 -2.996 4.449 1.00 0.71 H new ATOM 0 HB2 GLN A 12 -7.876 -3.354 7.099 1.00 0.79 H new ATOM 0 HB3 GLN A 12 -6.181 -3.672 6.791 1.00 0.79 H new ATOM 0 HG2 GLN A 12 -5.834 -1.423 5.963 1.00 1.12 H new ATOM 0 HG3 GLN A 12 -7.554 -1.087 5.994 1.00 1.12 H new ATOM 0 HE21 GLN A 12 -5.157 0.061 7.602 1.00 1.91 H new ATOM 0 HE22 GLN A 12 -5.622 -0.133 9.295 1.00 1.91 H new ATOM 249 N THR A 13 -5.405 -5.080 4.786 1.00 0.54 N ATOM 250 CA THR A 13 -4.217 -5.567 4.099 1.00 0.53 C ATOM 251 C THR A 13 -4.591 -6.208 2.758 1.00 0.55 C ATOM 252 O THR A 13 -3.821 -6.065 1.817 1.00 0.60 O ATOM 253 CB THR A 13 -3.373 -6.477 5.021 1.00 0.62 C ATOM 254 OG1 THR A 13 -2.211 -5.781 5.429 1.00 0.67 O ATOM 255 CG2 THR A 13 -2.903 -7.785 4.382 1.00 0.74 C ATOM 0 H THR A 13 -5.590 -5.527 5.684 1.00 0.54 H new ATOM 0 HA THR A 13 -3.572 -4.723 3.856 1.00 0.53 H new ATOM 0 HB THR A 13 -4.036 -6.734 5.847 1.00 0.62 H new ATOM 0 HG1 THR A 13 -1.636 -5.620 4.652 1.00 0.67 H new ATOM 0 HG21 THR A 13 -2.319 -8.354 5.106 1.00 0.74 H new ATOM 0 HG22 THR A 13 -3.769 -8.371 4.073 1.00 0.74 H new ATOM 0 HG23 THR A 13 -2.285 -7.563 3.512 1.00 0.74 H new ATOM 263 N LEU A 14 -5.738 -6.889 2.623 1.00 0.60 N ATOM 264 CA LEU A 14 -6.108 -7.479 1.339 1.00 0.62 C ATOM 265 C LEU A 14 -6.109 -6.432 0.233 1.00 0.64 C ATOM 266 O LEU A 14 -5.526 -6.681 -0.817 1.00 0.70 O ATOM 267 CB LEU A 14 -7.461 -8.212 1.339 1.00 0.76 C ATOM 268 CG LEU A 14 -7.590 -9.454 2.225 1.00 1.66 C ATOM 269 CD1 LEU A 14 -8.871 -10.206 1.845 1.00 2.78 C ATOM 270 CD2 LEU A 14 -6.374 -10.381 2.099 1.00 2.28 C ATOM 0 H LEU A 14 -6.411 -7.041 3.374 1.00 0.60 H new ATOM 0 HA LEU A 14 -5.342 -8.231 1.152 1.00 0.62 H new ATOM 0 HB2 LEU A 14 -8.229 -7.501 1.642 1.00 0.76 H new ATOM 0 HB3 LEU A 14 -7.685 -8.505 0.313 1.00 0.76 H new ATOM 0 HG LEU A 14 -7.637 -9.130 3.265 1.00 1.66 H new ATOM 0 HD11 LEU A 14 -8.972 -11.093 2.471 1.00 2.78 H new ATOM 0 HD12 LEU A 14 -9.733 -9.556 1.995 1.00 2.78 H new ATOM 0 HD13 LEU A 14 -8.820 -10.505 0.798 1.00 2.78 H new ATOM 0 HD21 LEU A 14 -6.509 -11.248 2.745 1.00 2.28 H new ATOM 0 HD22 LEU A 14 -6.273 -10.711 1.065 1.00 2.28 H new ATOM 0 HD23 LEU A 14 -5.474 -9.843 2.397 1.00 2.28 H new ATOM 282 N GLU A 15 -6.744 -5.274 0.428 1.00 0.68 N ATOM 283 CA GLU A 15 -6.853 -4.311 -0.662 1.00 0.77 C ATOM 284 C GLU A 15 -5.483 -3.676 -0.950 1.00 0.73 C ATOM 285 O GLU A 15 -5.074 -3.552 -2.099 1.00 0.79 O ATOM 286 CB GLU A 15 -7.991 -3.335 -0.372 1.00 0.92 C ATOM 287 CG GLU A 15 -9.308 -4.049 0.010 1.00 2.14 C ATOM 288 CD GLU A 15 -9.610 -5.352 -0.740 1.00 2.80 C ATOM 289 OE1 GLU A 15 -9.965 -5.322 -1.937 1.00 2.91 O ATOM 290 OE2 GLU A 15 -9.515 -6.433 -0.122 1.00 4.22 O ATOM 0 H GLU A 15 -7.178 -4.988 1.306 1.00 0.68 H new ATOM 0 HA GLU A 15 -7.128 -4.800 -1.597 1.00 0.77 H new ATOM 0 HB2 GLU A 15 -7.695 -2.669 0.439 1.00 0.92 H new ATOM 0 HB3 GLU A 15 -8.162 -2.712 -1.250 1.00 0.92 H new ATOM 0 HG2 GLU A 15 -9.284 -4.265 1.078 1.00 2.14 H new ATOM 0 HG3 GLU A 15 -10.134 -3.358 -0.157 1.00 2.14 H new ATOM 297 N LEU A 16 -4.702 -3.460 0.106 1.00 0.64 N ATOM 298 CA LEU A 16 -3.277 -3.139 0.059 1.00 0.61 C ATOM 299 C LEU A 16 -2.410 -4.148 -0.723 1.00 0.58 C ATOM 300 O LEU A 16 -1.531 -3.719 -1.486 1.00 0.63 O ATOM 301 CB LEU A 16 -2.809 -2.984 1.505 1.00 0.70 C ATOM 302 CG LEU A 16 -2.739 -1.567 2.044 1.00 0.70 C ATOM 303 CD1 LEU A 16 -4.001 -0.774 1.766 1.00 1.03 C ATOM 304 CD2 LEU A 16 -2.455 -1.608 3.547 1.00 0.59 C ATOM 0 H LEU A 16 -5.061 -3.506 1.060 1.00 0.64 H new ATOM 0 HA LEU A 16 -3.149 -2.215 -0.506 1.00 0.61 H new ATOM 0 HB2 LEU A 16 -3.478 -3.560 2.144 1.00 0.70 H new ATOM 0 HB3 LEU A 16 -1.819 -3.432 1.594 1.00 0.70 H new ATOM 0 HG LEU A 16 -1.929 -1.055 1.525 1.00 0.70 H new ATOM 0 HD11 LEU A 16 -3.896 0.232 2.173 1.00 1.03 H new ATOM 0 HD12 LEU A 16 -4.164 -0.715 0.690 1.00 1.03 H new ATOM 0 HD13 LEU A 16 -4.852 -1.268 2.235 1.00 1.03 H new ATOM 0 HD21 LEU A 16 -2.404 -0.591 3.936 1.00 0.59 H new ATOM 0 HD22 LEU A 16 -3.253 -2.151 4.053 1.00 0.59 H new ATOM 0 HD23 LEU A 16 -1.505 -2.112 3.724 1.00 0.59 H new ATOM 316 N GLU A 17 -2.624 -5.454 -0.580 1.00 0.64 N ATOM 317 CA GLU A 17 -1.889 -6.491 -1.287 1.00 0.68 C ATOM 318 C GLU A 17 -2.460 -6.790 -2.691 1.00 0.77 C ATOM 319 O GLU A 17 -1.699 -7.067 -3.615 1.00 0.85 O ATOM 320 CB GLU A 17 -1.753 -7.709 -0.354 1.00 0.61 C ATOM 321 CG GLU A 17 -0.321 -7.990 0.105 1.00 0.84 C ATOM 322 CD GLU A 17 -0.007 -9.478 0.151 1.00 1.31 C ATOM 323 OE1 GLU A 17 -0.734 -10.185 0.880 1.00 1.98 O ATOM 324 OE2 GLU A 17 0.945 -9.868 -0.558 1.00 2.61 O ATOM 0 H GLU A 17 -3.335 -5.827 0.050 1.00 0.64 H new ATOM 0 HA GLU A 17 -0.883 -6.144 -1.521 1.00 0.68 H new ATOM 0 HB2 GLU A 17 -2.380 -7.552 0.524 1.00 0.61 H new ATOM 0 HB3 GLU A 17 -2.138 -8.590 -0.867 1.00 0.61 H new ATOM 0 HG2 GLU A 17 0.377 -7.495 -0.570 1.00 0.84 H new ATOM 0 HG3 GLU A 17 -0.168 -7.559 1.094 1.00 0.84 H new ATOM 331 N LYS A 18 -3.764 -6.641 -2.926 1.00 0.81 N ATOM 332 CA LYS A 18 -4.316 -6.638 -4.285 1.00 0.90 C ATOM 333 C LYS A 18 -3.698 -5.484 -5.082 1.00 0.81 C ATOM 334 O LYS A 18 -3.173 -5.670 -6.183 1.00 0.81 O ATOM 335 CB LYS A 18 -5.842 -6.533 -4.233 1.00 1.07 C ATOM 336 CG LYS A 18 -6.476 -7.813 -3.666 1.00 1.73 C ATOM 337 CD LYS A 18 -7.879 -7.449 -3.174 1.00 2.50 C ATOM 338 CE LYS A 18 -8.724 -8.638 -2.710 1.00 3.79 C ATOM 339 NZ LYS A 18 -9.942 -8.134 -2.043 1.00 5.22 N ATOM 0 H LYS A 18 -4.461 -6.520 -2.191 1.00 0.81 H new ATOM 0 HA LYS A 18 -4.068 -7.573 -4.787 1.00 0.90 H new ATOM 0 HB2 LYS A 18 -6.128 -5.680 -3.617 1.00 1.07 H new ATOM 0 HB3 LYS A 18 -6.229 -6.347 -5.235 1.00 1.07 H new ATOM 0 HG2 LYS A 18 -6.526 -8.588 -4.431 1.00 1.73 H new ATOM 0 HG3 LYS A 18 -5.874 -8.210 -2.849 1.00 1.73 H new ATOM 0 HD2 LYS A 18 -7.788 -6.742 -2.349 1.00 2.50 H new ATOM 0 HD3 LYS A 18 -8.409 -6.936 -3.977 1.00 2.50 H new ATOM 0 HE2 LYS A 18 -8.993 -9.263 -3.561 1.00 3.79 H new ATOM 0 HE3 LYS A 18 -8.151 -9.262 -2.025 1.00 3.79 H new ATOM 0 HZ1 LYS A 18 -10.671 -8.876 -2.044 1.00 5.22 H new ATOM 0 HZ2 LYS A 18 -9.717 -7.871 -1.062 1.00 5.22 H new ATOM 0 HZ3 LYS A 18 -10.297 -7.300 -2.553 1.00 5.22 H new ATOM 353 N GLU A 19 -3.627 -4.323 -4.433 1.00 0.77 N ATOM 354 CA GLU A 19 -2.906 -3.169 -4.930 1.00 0.79 C ATOM 355 C GLU A 19 -1.391 -3.398 -5.021 1.00 0.79 C ATOM 356 O GLU A 19 -0.754 -2.806 -5.892 1.00 1.10 O ATOM 357 CB GLU A 19 -3.246 -1.963 -4.062 1.00 0.91 C ATOM 358 CG GLU A 19 -4.659 -1.443 -4.383 1.00 1.84 C ATOM 359 CD GLU A 19 -4.778 -0.861 -5.787 1.00 1.97 C ATOM 360 OE1 GLU A 19 -4.162 0.210 -5.993 1.00 2.57 O ATOM 361 OE2 GLU A 19 -5.427 -1.504 -6.632 1.00 3.16 O ATOM 0 H GLU A 19 -4.079 -4.163 -3.533 1.00 0.77 H new ATOM 0 HA GLU A 19 -3.226 -2.983 -5.955 1.00 0.79 H new ATOM 0 HB2 GLU A 19 -3.185 -2.238 -3.009 1.00 0.91 H new ATOM 0 HB3 GLU A 19 -2.515 -1.171 -4.228 1.00 0.91 H new ATOM 0 HG2 GLU A 19 -5.374 -2.259 -4.273 1.00 1.84 H new ATOM 0 HG3 GLU A 19 -4.932 -0.679 -3.655 1.00 1.84 H new ATOM 368 N PHE A 20 -0.793 -4.271 -4.204 1.00 0.73 N ATOM 369 CA PHE A 20 0.574 -4.726 -4.467 1.00 0.84 C ATOM 370 C PHE A 20 0.650 -5.445 -5.801 1.00 0.94 C ATOM 371 O PHE A 20 1.393 -5.020 -6.685 1.00 1.07 O ATOM 372 CB PHE A 20 1.133 -5.647 -3.368 1.00 1.07 C ATOM 373 CG PHE A 20 2.551 -6.167 -3.585 1.00 1.50 C ATOM 374 CD1 PHE A 20 3.527 -5.418 -4.275 1.00 1.82 C ATOM 375 CD2 PHE A 20 2.939 -7.372 -2.961 1.00 2.84 C ATOM 376 CE1 PHE A 20 4.889 -5.715 -4.112 1.00 1.97 C ATOM 377 CE2 PHE A 20 4.303 -7.671 -2.798 1.00 3.05 C ATOM 378 CZ PHE A 20 5.278 -6.810 -3.326 1.00 2.02 C ATOM 0 H PHE A 20 -1.225 -4.670 -3.370 1.00 0.73 H new ATOM 0 HA PHE A 20 1.189 -3.826 -4.484 1.00 0.84 H new ATOM 0 HB2 PHE A 20 1.107 -5.107 -2.422 1.00 1.07 H new ATOM 0 HB3 PHE A 20 0.466 -6.503 -3.265 1.00 1.07 H new ATOM 0 HD1 PHE A 20 3.226 -4.614 -4.930 1.00 1.82 H new ATOM 0 HD2 PHE A 20 2.188 -8.064 -2.609 1.00 2.84 H new ATOM 0 HE1 PHE A 20 5.637 -5.101 -4.591 1.00 1.97 H new ATOM 0 HE2 PHE A 20 4.601 -8.563 -2.267 1.00 3.05 H new ATOM 0 HZ PHE A 20 6.324 -6.990 -3.128 1.00 2.02 H new ATOM 388 N HIS A 21 -0.073 -6.558 -5.904 1.00 0.97 N ATOM 389 CA HIS A 21 0.097 -7.472 -7.016 1.00 1.06 C ATOM 390 C HIS A 21 -0.189 -6.747 -8.331 1.00 1.07 C ATOM 391 O HIS A 21 0.474 -7.002 -9.333 1.00 1.19 O ATOM 392 CB HIS A 21 -0.763 -8.725 -6.803 1.00 1.15 C ATOM 393 CG HIS A 21 -0.174 -9.980 -7.399 1.00 1.70 C ATOM 394 ND1 HIS A 21 -0.868 -10.958 -8.074 1.00 2.99 N ATOM 395 CD2 HIS A 21 1.102 -10.444 -7.205 1.00 2.50 C ATOM 396 CE1 HIS A 21 -0.020 -11.979 -8.296 1.00 3.69 C ATOM 397 NE2 HIS A 21 1.193 -11.711 -7.788 1.00 3.48 N ATOM 0 H HIS A 21 -0.781 -6.843 -5.227 1.00 0.97 H new ATOM 0 HA HIS A 21 1.130 -7.816 -7.071 1.00 1.06 H new ATOM 0 HB2 HIS A 21 -0.908 -8.876 -5.733 1.00 1.15 H new ATOM 0 HB3 HIS A 21 -1.748 -8.556 -7.238 1.00 1.15 H new ATOM 0 HD2 HIS A 21 1.896 -9.922 -6.692 1.00 2.50 H new ATOM 0 HE1 HIS A 21 -0.280 -12.891 -8.813 1.00 3.69 H new ATOM 0 HE2 HIS A 21 2.017 -12.312 -7.821 1.00 3.48 H new ATOM 405 N PHE A 22 -1.139 -5.806 -8.309 1.00 1.01 N ATOM 406 CA PHE A 22 -1.388 -4.918 -9.419 1.00 0.99 C ATOM 407 C PHE A 22 -0.233 -3.926 -9.618 1.00 0.86 C ATOM 408 O PHE A 22 0.336 -3.894 -10.707 1.00 1.06 O ATOM 409 CB PHE A 22 -2.730 -4.215 -9.195 1.00 1.01 C ATOM 410 CG PHE A 22 -3.936 -4.968 -9.735 1.00 1.21 C ATOM 411 CD1 PHE A 22 -4.124 -6.331 -9.432 1.00 1.96 C ATOM 412 CD2 PHE A 22 -4.853 -4.314 -10.579 1.00 2.26 C ATOM 413 CE1 PHE A 22 -5.189 -7.045 -10.009 1.00 2.02 C ATOM 414 CE2 PHE A 22 -5.930 -5.023 -11.140 1.00 2.42 C ATOM 415 CZ PHE A 22 -6.091 -6.391 -10.865 1.00 1.57 C ATOM 0 H PHE A 22 -1.753 -5.649 -7.510 1.00 1.01 H new ATOM 0 HA PHE A 22 -1.445 -5.494 -10.343 1.00 0.99 H new ATOM 0 HB2 PHE A 22 -2.867 -4.054 -8.126 1.00 1.01 H new ATOM 0 HB3 PHE A 22 -2.693 -3.231 -9.663 1.00 1.01 H new ATOM 0 HD1 PHE A 22 -3.447 -6.829 -8.754 1.00 1.96 H new ATOM 0 HD2 PHE A 22 -4.729 -3.263 -10.797 1.00 2.26 H new ATOM 0 HE1 PHE A 22 -5.314 -8.096 -9.794 1.00 2.02 H new ATOM 0 HE2 PHE A 22 -6.634 -4.515 -11.783 1.00 2.42 H new ATOM 0 HZ PHE A 22 -6.907 -6.940 -11.311 1.00 1.57 H new ATOM 425 N ASN A 23 0.088 -3.080 -8.625 1.00 0.82 N ATOM 426 CA ASN A 23 0.963 -1.926 -8.850 1.00 0.81 C ATOM 427 C ASN A 23 2.081 -1.818 -7.807 1.00 0.68 C ATOM 428 O ASN A 23 1.903 -1.324 -6.691 1.00 0.68 O ATOM 429 CB ASN A 23 0.128 -0.640 -8.993 1.00 0.92 C ATOM 430 CG ASN A 23 0.602 0.180 -10.191 1.00 1.70 C ATOM 431 OD1 ASN A 23 0.258 -0.121 -11.328 1.00 2.94 O ATOM 432 ND2 ASN A 23 1.411 1.210 -9.974 1.00 2.65 N ATOM 0 H ASN A 23 -0.245 -3.176 -7.666 1.00 0.82 H new ATOM 0 HA ASN A 23 1.485 -2.077 -9.795 1.00 0.81 H new ATOM 0 HB2 ASN A 23 -0.925 -0.895 -9.114 1.00 0.92 H new ATOM 0 HB3 ASN A 23 0.209 -0.045 -8.083 1.00 0.92 H new ATOM 0 HD21 ASN A 23 1.755 1.763 -10.759 1.00 2.65 H new ATOM 0 HD22 ASN A 23 1.689 1.449 -9.022 1.00 2.65 H new ATOM 439 N ARG A 24 3.288 -2.245 -8.198 1.00 0.82 N ATOM 440 CA ARG A 24 4.477 -2.206 -7.356 1.00 0.81 C ATOM 441 C ARG A 24 5.098 -0.801 -7.288 1.00 0.87 C ATOM 442 O ARG A 24 6.032 -0.616 -6.513 1.00 1.18 O ATOM 443 CB ARG A 24 5.462 -3.296 -7.824 1.00 1.25 C ATOM 444 CG ARG A 24 6.731 -3.393 -6.959 1.00 1.21 C ATOM 445 CD ARG A 24 7.510 -4.713 -7.118 1.00 1.77 C ATOM 446 NE ARG A 24 7.689 -5.171 -8.509 1.00 2.24 N ATOM 447 CZ ARG A 24 8.179 -4.481 -9.549 1.00 3.50 C ATOM 448 NH1 ARG A 24 8.694 -3.265 -9.369 1.00 4.39 N ATOM 449 NH2 ARG A 24 8.141 -5.012 -10.776 1.00 4.83 N ATOM 0 H ARG A 24 3.463 -2.633 -9.125 1.00 0.82 H new ATOM 0 HA ARG A 24 4.198 -2.428 -6.326 1.00 0.81 H new ATOM 0 HB2 ARG A 24 4.954 -4.260 -7.818 1.00 1.25 H new ATOM 0 HB3 ARG A 24 5.750 -3.095 -8.856 1.00 1.25 H new ATOM 0 HG2 ARG A 24 7.391 -2.563 -7.210 1.00 1.21 H new ATOM 0 HG3 ARG A 24 6.452 -3.273 -5.912 1.00 1.21 H new ATOM 0 HD2 ARG A 24 8.493 -4.594 -6.662 1.00 1.77 H new ATOM 0 HD3 ARG A 24 6.992 -5.492 -6.559 1.00 1.77 H new ATOM 0 HE ARG A 24 7.405 -6.131 -8.704 1.00 2.24 H new ATOM 0 HH11 ARG A 24 8.717 -2.854 -8.436 1.00 4.39 H new ATOM 0 HH12 ARG A 24 9.065 -2.745 -10.164 1.00 4.39 H new ATOM 0 HH21 ARG A 24 7.740 -5.939 -10.918 1.00 4.83 H new ATOM 0 HH22 ARG A 24 8.513 -4.490 -11.569 1.00 4.83 H new ATOM 463 N TYR A 25 4.558 0.203 -7.988 1.00 0.89 N ATOM 464 CA TYR A 25 4.956 1.612 -7.892 1.00 1.00 C ATOM 465 C TYR A 25 3.759 2.402 -7.351 1.00 0.65 C ATOM 466 O TYR A 25 2.628 2.034 -7.652 1.00 0.74 O ATOM 467 CB TYR A 25 5.378 2.117 -9.277 1.00 1.43 C ATOM 468 CG TYR A 25 6.497 1.301 -9.898 1.00 1.89 C ATOM 469 CD1 TYR A 25 7.837 1.555 -9.550 1.00 2.01 C ATOM 470 CD2 TYR A 25 6.187 0.200 -10.719 1.00 3.33 C ATOM 471 CE1 TYR A 25 8.858 0.700 -10.002 1.00 2.33 C ATOM 472 CE2 TYR A 25 7.204 -0.670 -11.143 1.00 3.68 C ATOM 473 CZ TYR A 25 8.541 -0.407 -10.805 1.00 2.73 C ATOM 474 OH TYR A 25 9.498 -1.339 -11.095 1.00 3.13 O ATOM 0 H TYR A 25 3.806 0.052 -8.660 1.00 0.89 H new ATOM 0 HA TYR A 25 5.805 1.738 -7.220 1.00 1.00 H new ATOM 0 HB2 TYR A 25 4.514 2.100 -9.941 1.00 1.43 H new ATOM 0 HB3 TYR A 25 5.697 3.156 -9.196 1.00 1.43 H new ATOM 0 HD1 TYR A 25 8.082 2.408 -8.935 1.00 2.01 H new ATOM 0 HD2 TYR A 25 5.166 0.025 -11.023 1.00 3.33 H new ATOM 0 HE1 TYR A 25 9.885 0.895 -9.732 1.00 2.33 H new ATOM 0 HE2 TYR A 25 6.958 -1.543 -11.730 1.00 3.68 H new ATOM 0 HH TYR A 25 10.260 -1.224 -10.490 1.00 3.13 H new ATOM 484 N LEU A 26 3.963 3.419 -6.501 1.00 0.84 N ATOM 485 CA LEU A 26 2.909 4.320 -6.088 1.00 0.85 C ATOM 486 C LEU A 26 3.217 5.706 -6.654 1.00 0.94 C ATOM 487 O LEU A 26 4.384 6.010 -6.893 1.00 1.33 O ATOM 488 CB LEU A 26 2.817 4.378 -4.571 1.00 1.25 C ATOM 489 CG LEU A 26 2.095 3.161 -3.982 1.00 1.38 C ATOM 490 CD1 LEU A 26 1.808 3.492 -2.521 1.00 1.60 C ATOM 491 CD2 LEU A 26 0.787 2.804 -4.683 1.00 1.38 C ATOM 0 H LEU A 26 4.871 3.629 -6.087 1.00 0.84 H new ATOM 0 HA LEU A 26 1.950 3.965 -6.465 1.00 0.85 H new ATOM 0 HB2 LEU A 26 3.821 4.440 -4.151 1.00 1.25 H new ATOM 0 HB3 LEU A 26 2.292 5.286 -4.276 1.00 1.25 H new ATOM 0 HG LEU A 26 2.738 2.290 -4.110 1.00 1.38 H new ATOM 0 HD11 LEU A 26 1.292 2.654 -2.053 1.00 1.60 H new ATOM 0 HD12 LEU A 26 2.747 3.678 -1.999 1.00 1.60 H new ATOM 0 HD13 LEU A 26 1.180 4.381 -2.466 1.00 1.60 H new ATOM 0 HD21 LEU A 26 0.343 1.932 -4.203 1.00 1.38 H new ATOM 0 HD22 LEU A 26 0.097 3.645 -4.617 1.00 1.38 H new ATOM 0 HD23 LEU A 26 0.985 2.579 -5.731 1.00 1.38 H new ATOM 503 N THR A 27 2.198 6.553 -6.807 1.00 0.90 N ATOM 504 CA THR A 27 2.341 7.972 -7.101 1.00 1.05 C ATOM 505 C THR A 27 1.382 8.734 -6.183 1.00 0.96 C ATOM 506 O THR A 27 0.556 8.107 -5.517 1.00 0.89 O ATOM 507 CB THR A 27 2.020 8.228 -8.579 1.00 1.24 C ATOM 508 OG1 THR A 27 0.722 7.754 -8.881 1.00 1.22 O ATOM 509 CG2 THR A 27 3.039 7.548 -9.497 1.00 1.39 C ATOM 0 H THR A 27 1.225 6.258 -6.727 1.00 0.90 H new ATOM 0 HA THR A 27 3.362 8.311 -6.924 1.00 1.05 H new ATOM 0 HB THR A 27 2.069 9.303 -8.750 1.00 1.24 H new ATOM 0 HG1 THR A 27 0.524 7.923 -9.826 1.00 1.22 H new ATOM 0 HG21 THR A 27 2.783 7.749 -10.537 1.00 1.39 H new ATOM 0 HG22 THR A 27 4.035 7.938 -9.287 1.00 1.39 H new ATOM 0 HG23 THR A 27 3.026 6.472 -9.322 1.00 1.39 H new ATOM 517 N ARG A 28 1.476 10.070 -6.156 1.00 1.04 N ATOM 518 CA ARG A 28 0.583 10.931 -5.385 1.00 0.99 C ATOM 519 C ARG A 28 -0.874 10.552 -5.647 1.00 0.93 C ATOM 520 O ARG A 28 -1.630 10.294 -4.713 1.00 0.87 O ATOM 521 CB ARG A 28 0.871 12.404 -5.732 1.00 1.12 C ATOM 522 CG ARG A 28 0.061 13.433 -4.922 1.00 1.08 C ATOM 523 CD ARG A 28 -1.388 13.617 -5.417 1.00 2.30 C ATOM 524 NE ARG A 28 -1.698 15.031 -5.707 1.00 3.54 N ATOM 525 CZ ARG A 28 -2.562 15.831 -5.056 1.00 4.68 C ATOM 526 NH1 ARG A 28 -3.106 15.454 -3.895 1.00 5.60 N ATOM 527 NH2 ARG A 28 -2.876 17.021 -5.584 1.00 5.60 N ATOM 0 H ARG A 28 2.185 10.585 -6.677 1.00 1.04 H new ATOM 0 HA ARG A 28 0.762 10.794 -4.319 1.00 0.99 H new ATOM 0 HB2 ARG A 28 1.933 12.597 -5.578 1.00 1.12 H new ATOM 0 HB3 ARG A 28 0.669 12.558 -6.792 1.00 1.12 H new ATOM 0 HG2 ARG A 28 0.041 13.124 -3.877 1.00 1.08 H new ATOM 0 HG3 ARG A 28 0.573 14.395 -4.960 1.00 1.08 H new ATOM 0 HD2 ARG A 28 -1.543 13.020 -6.316 1.00 2.30 H new ATOM 0 HD3 ARG A 28 -2.079 13.242 -4.662 1.00 2.30 H new ATOM 0 HE ARG A 28 -1.199 15.450 -6.492 1.00 3.54 H new ATOM 0 HH11 ARG A 28 -2.868 14.549 -3.490 1.00 5.60 H new ATOM 0 HH12 ARG A 28 -3.759 16.072 -3.414 1.00 5.60 H new ATOM 0 HH21 ARG A 28 -2.461 17.311 -6.470 1.00 5.60 H new ATOM 0 HH22 ARG A 28 -3.530 17.637 -5.101 1.00 5.60 H new ATOM 541 N ARG A 29 -1.264 10.516 -6.926 1.00 1.02 N ATOM 542 CA ARG A 29 -2.626 10.179 -7.314 1.00 1.06 C ATOM 543 C ARG A 29 -3.008 8.835 -6.715 1.00 0.99 C ATOM 544 O ARG A 29 -4.007 8.741 -6.008 1.00 0.97 O ATOM 545 CB ARG A 29 -2.749 10.156 -8.846 1.00 1.25 C ATOM 546 CG ARG A 29 -4.186 9.871 -9.312 1.00 2.01 C ATOM 547 CD ARG A 29 -4.226 9.539 -10.808 1.00 2.80 C ATOM 548 NE ARG A 29 -3.645 10.631 -11.611 1.00 3.34 N ATOM 549 CZ ARG A 29 -2.664 10.531 -12.525 1.00 4.40 C ATOM 550 NH1 ARG A 29 -2.206 9.335 -12.915 1.00 5.81 N ATOM 551 NH2 ARG A 29 -2.135 11.644 -13.046 1.00 4.75 N ATOM 0 H ARG A 29 -0.645 10.719 -7.711 1.00 1.02 H new ATOM 0 HA ARG A 29 -3.311 10.936 -6.933 1.00 1.06 H new ATOM 0 HB2 ARG A 29 -2.422 11.115 -9.249 1.00 1.25 H new ATOM 0 HB3 ARG A 29 -2.081 9.396 -9.251 1.00 1.25 H new ATOM 0 HG2 ARG A 29 -4.599 9.039 -8.741 1.00 2.01 H new ATOM 0 HG3 ARG A 29 -4.815 10.738 -9.112 1.00 2.01 H new ATOM 0 HD2 ARG A 29 -3.677 8.616 -10.993 1.00 2.80 H new ATOM 0 HD3 ARG A 29 -5.257 9.365 -11.117 1.00 2.80 H new ATOM 0 HE ARG A 29 -4.029 11.563 -11.456 1.00 3.34 H new ATOM 0 HH11 ARG A 29 -2.602 8.483 -12.518 1.00 5.81 H new ATOM 0 HH12 ARG A 29 -1.461 9.276 -13.609 1.00 5.81 H new ATOM 0 HH21 ARG A 29 -2.476 12.558 -12.749 1.00 4.75 H new ATOM 0 HH22 ARG A 29 -1.390 11.578 -13.740 1.00 4.75 H new ATOM 565 N ARG A 30 -2.203 7.805 -6.985 1.00 1.02 N ATOM 566 CA ARG A 30 -2.563 6.467 -6.559 1.00 1.01 C ATOM 567 C ARG A 30 -2.655 6.406 -5.032 1.00 0.86 C ATOM 568 O ARG A 30 -3.494 5.691 -4.486 1.00 0.91 O ATOM 569 CB ARG A 30 -1.618 5.411 -7.162 1.00 1.12 C ATOM 570 CG ARG A 30 -2.356 4.248 -7.856 1.00 1.20 C ATOM 571 CD ARG A 30 -2.099 2.878 -7.220 1.00 2.05 C ATOM 572 NE ARG A 30 -2.987 2.579 -6.087 1.00 2.19 N ATOM 573 CZ ARG A 30 -2.498 2.411 -4.857 1.00 3.95 C ATOM 574 NH1 ARG A 30 -2.093 3.435 -4.117 1.00 5.52 N ATOM 575 NH2 ARG A 30 -2.414 1.186 -4.372 1.00 4.81 N ATOM 0 H ARG A 30 -1.318 7.876 -7.486 1.00 1.02 H new ATOM 0 HA ARG A 30 -3.553 6.223 -6.944 1.00 1.01 H new ATOM 0 HB2 ARG A 30 -0.959 5.894 -7.883 1.00 1.12 H new ATOM 0 HB3 ARG A 30 -0.985 5.008 -6.372 1.00 1.12 H new ATOM 0 HG2 ARG A 30 -3.427 4.450 -7.839 1.00 1.20 H new ATOM 0 HG3 ARG A 30 -2.055 4.213 -8.903 1.00 1.20 H new ATOM 0 HD2 ARG A 30 -2.220 2.106 -7.980 1.00 2.05 H new ATOM 0 HD3 ARG A 30 -1.064 2.832 -6.881 1.00 2.05 H new ATOM 0 HE ARG A 30 -3.992 2.499 -6.244 1.00 2.19 H new ATOM 0 HH11 ARG A 30 -2.151 4.385 -4.485 1.00 5.52 H new ATOM 0 HH12 ARG A 30 -1.724 3.273 -3.180 1.00 5.52 H new ATOM 0 HH21 ARG A 30 -2.720 0.392 -4.935 1.00 4.81 H new ATOM 0 HH22 ARG A 30 -2.043 1.033 -3.434 1.00 4.81 H new ATOM 589 N ARG A 31 -1.771 7.090 -4.305 1.00 0.79 N ATOM 590 CA ARG A 31 -1.902 7.166 -2.857 1.00 0.66 C ATOM 591 C ARG A 31 -3.246 7.793 -2.471 1.00 0.62 C ATOM 592 O ARG A 31 -4.020 7.188 -1.734 1.00 0.62 O ATOM 593 CB ARG A 31 -0.732 7.933 -2.239 1.00 0.67 C ATOM 594 CG ARG A 31 0.444 6.977 -2.092 1.00 0.95 C ATOM 595 CD ARG A 31 1.656 7.633 -1.436 1.00 1.25 C ATOM 596 NE ARG A 31 2.547 6.577 -0.939 1.00 2.35 N ATOM 597 CZ ARG A 31 3.870 6.479 -1.127 1.00 3.48 C ATOM 598 NH1 ARG A 31 4.562 7.514 -1.618 1.00 3.95 N ATOM 599 NH2 ARG A 31 4.494 5.334 -0.826 1.00 4.82 N ATOM 0 H ARG A 31 -0.970 7.591 -4.691 1.00 0.79 H new ATOM 0 HA ARG A 31 -1.876 6.152 -2.457 1.00 0.66 H new ATOM 0 HB2 ARG A 31 -0.457 8.778 -2.870 1.00 0.67 H new ATOM 0 HB3 ARG A 31 -1.015 8.339 -1.268 1.00 0.67 H new ATOM 0 HG2 ARG A 31 0.136 6.116 -1.498 1.00 0.95 H new ATOM 0 HG3 ARG A 31 0.727 6.601 -3.075 1.00 0.95 H new ATOM 0 HD2 ARG A 31 2.180 8.264 -2.154 1.00 1.25 H new ATOM 0 HD3 ARG A 31 1.340 8.278 -0.616 1.00 1.25 H new ATOM 0 HE ARG A 31 2.111 5.836 -0.390 1.00 2.35 H new ATOM 0 HH11 ARG A 31 4.082 8.383 -1.851 1.00 3.95 H new ATOM 0 HH12 ARG A 31 5.569 7.433 -1.759 1.00 3.95 H new ATOM 0 HH21 ARG A 31 3.963 4.545 -0.457 1.00 4.82 H new ATOM 0 HH22 ARG A 31 5.501 5.250 -0.966 1.00 4.82 H new ATOM 613 N ILE A 32 -3.558 8.973 -3.014 1.00 0.75 N ATOM 614 CA ILE A 32 -4.824 9.629 -2.704 1.00 0.80 C ATOM 615 C ILE A 32 -5.989 8.670 -2.987 1.00 0.81 C ATOM 616 O ILE A 32 -6.872 8.488 -2.147 1.00 0.78 O ATOM 617 CB ILE A 32 -4.895 10.978 -3.454 1.00 1.00 C ATOM 618 CG1 ILE A 32 -4.367 12.123 -2.568 1.00 0.97 C ATOM 619 CG2 ILE A 32 -6.313 11.369 -3.891 1.00 1.19 C ATOM 620 CD1 ILE A 32 -2.959 11.915 -1.999 1.00 2.50 C ATOM 0 H ILE A 32 -2.959 9.485 -3.661 1.00 0.75 H new ATOM 0 HA ILE A 32 -4.900 9.871 -1.644 1.00 0.80 H new ATOM 0 HB ILE A 32 -4.281 10.835 -4.343 1.00 1.00 H new ATOM 0 HG12 ILE A 32 -4.373 13.044 -3.151 1.00 0.97 H new ATOM 0 HG13 ILE A 32 -5.059 12.267 -1.738 1.00 0.97 H new ATOM 0 HG21 ILE A 32 -6.283 12.327 -4.411 1.00 1.19 H new ATOM 0 HG22 ILE A 32 -6.711 10.606 -4.560 1.00 1.19 H new ATOM 0 HG23 ILE A 32 -6.954 11.453 -3.013 1.00 1.19 H new ATOM 0 HD11 ILE A 32 -2.681 12.776 -1.391 1.00 2.50 H new ATOM 0 HD12 ILE A 32 -2.945 11.016 -1.383 1.00 2.50 H new ATOM 0 HD13 ILE A 32 -2.248 11.805 -2.818 1.00 2.50 H new ATOM 632 N GLU A 33 -5.985 8.018 -4.152 1.00 0.92 N ATOM 633 CA GLU A 33 -7.091 7.153 -4.515 1.00 0.99 C ATOM 634 C GLU A 33 -7.194 5.958 -3.562 1.00 0.90 C ATOM 635 O GLU A 33 -8.295 5.659 -3.113 1.00 0.98 O ATOM 636 CB GLU A 33 -7.109 6.835 -6.022 1.00 1.14 C ATOM 637 CG GLU A 33 -6.307 5.607 -6.465 1.00 1.86 C ATOM 638 CD GLU A 33 -6.040 5.610 -7.968 1.00 2.62 C ATOM 639 OE1 GLU A 33 -5.524 6.639 -8.459 1.00 3.12 O ATOM 640 OE2 GLU A 33 -6.327 4.572 -8.599 1.00 3.72 O ATOM 0 H GLU A 33 -5.238 8.075 -4.844 1.00 0.92 H new ATOM 0 HA GLU A 33 -8.029 7.688 -4.370 1.00 0.99 H new ATOM 0 HB2 GLU A 33 -8.145 6.697 -6.330 1.00 1.14 H new ATOM 0 HB3 GLU A 33 -6.730 7.704 -6.560 1.00 1.14 H new ATOM 0 HG2 GLU A 33 -5.359 5.581 -5.928 1.00 1.86 H new ATOM 0 HG3 GLU A 33 -6.851 4.702 -6.195 1.00 1.86 H new ATOM 647 N ILE A 34 -6.092 5.291 -3.181 1.00 0.76 N ATOM 648 CA ILE A 34 -6.184 4.119 -2.332 1.00 0.67 C ATOM 649 C ILE A 34 -6.615 4.493 -0.918 1.00 0.59 C ATOM 650 O ILE A 34 -7.425 3.795 -0.303 1.00 0.67 O ATOM 651 CB ILE A 34 -4.851 3.366 -2.342 1.00 0.69 C ATOM 652 CG1 ILE A 34 -5.158 1.885 -2.127 1.00 0.85 C ATOM 653 CG2 ILE A 34 -3.806 3.921 -1.351 1.00 0.88 C ATOM 654 CD1 ILE A 34 -4.001 1.187 -1.441 1.00 1.61 C ATOM 0 H ILE A 34 -5.143 5.549 -3.450 1.00 0.76 H new ATOM 0 HA ILE A 34 -6.953 3.456 -2.728 1.00 0.67 H new ATOM 0 HB ILE A 34 -4.368 3.510 -3.308 1.00 0.69 H new ATOM 0 HG12 ILE A 34 -6.060 1.780 -1.524 1.00 0.85 H new ATOM 0 HG13 ILE A 34 -5.358 1.408 -3.086 1.00 0.85 H new ATOM 0 HG21 ILE A 34 -2.891 3.333 -1.420 1.00 0.88 H new ATOM 0 HG22 ILE A 34 -3.589 4.961 -1.596 1.00 0.88 H new ATOM 0 HG23 ILE A 34 -4.200 3.862 -0.336 1.00 0.88 H new ATOM 0 HD11 ILE A 34 -4.244 0.134 -1.299 1.00 1.61 H new ATOM 0 HD12 ILE A 34 -3.107 1.273 -2.058 1.00 1.61 H new ATOM 0 HD13 ILE A 34 -3.819 1.651 -0.472 1.00 1.61 H new ATOM 666 N ALA A 35 -6.056 5.599 -0.410 1.00 0.53 N ATOM 667 CA ALA A 35 -6.380 6.139 0.896 1.00 0.53 C ATOM 668 C ALA A 35 -7.895 6.225 1.030 1.00 0.62 C ATOM 669 O ALA A 35 -8.469 5.754 2.013 1.00 0.75 O ATOM 670 CB ALA A 35 -5.729 7.519 1.038 1.00 0.50 C ATOM 0 H ALA A 35 -5.356 6.145 -0.911 1.00 0.53 H new ATOM 0 HA ALA A 35 -5.999 5.495 1.689 1.00 0.53 H new ATOM 0 HB1 ALA A 35 -5.967 7.934 2.017 1.00 0.50 H new ATOM 0 HB2 ALA A 35 -4.648 7.423 0.937 1.00 0.50 H new ATOM 0 HB3 ALA A 35 -6.109 8.182 0.261 1.00 0.50 H new ATOM 676 N HIS A 36 -8.525 6.788 -0.004 1.00 0.66 N ATOM 677 CA HIS A 36 -9.962 6.992 -0.046 1.00 0.86 C ATOM 678 C HIS A 36 -10.711 5.715 -0.436 1.00 1.07 C ATOM 679 O HIS A 36 -11.843 5.518 -0.003 1.00 1.38 O ATOM 680 CB HIS A 36 -10.271 8.166 -0.977 1.00 1.08 C ATOM 681 CG HIS A 36 -9.572 9.440 -0.560 1.00 1.51 C ATOM 682 ND1 HIS A 36 -9.254 9.814 0.727 1.00 3.21 N ATOM 683 CD2 HIS A 36 -9.041 10.381 -1.400 1.00 2.10 C ATOM 684 CE1 HIS A 36 -8.558 10.961 0.657 1.00 4.21 C ATOM 685 NE2 HIS A 36 -8.407 11.352 -0.619 1.00 3.42 N ATOM 0 H HIS A 36 -8.041 7.116 -0.840 1.00 0.66 H new ATOM 0 HA HIS A 36 -10.319 7.240 0.953 1.00 0.86 H new ATOM 0 HB2 HIS A 36 -9.971 7.908 -1.993 1.00 1.08 H new ATOM 0 HB3 HIS A 36 -11.347 8.336 -0.996 1.00 1.08 H new ATOM 0 HD2 HIS A 36 -9.101 10.375 -2.478 1.00 2.10 H new ATOM 0 HE1 HIS A 36 -8.172 11.497 1.512 1.00 4.21 H new ATOM 0 HE2 HIS A 36 -7.927 12.188 -0.951 1.00 3.42 H new ATOM 693 N ALA A 37 -10.096 4.853 -1.250 1.00 1.08 N ATOM 694 CA ALA A 37 -10.700 3.613 -1.715 1.00 1.31 C ATOM 695 C ALA A 37 -11.094 2.722 -0.543 1.00 1.37 C ATOM 696 O ALA A 37 -12.221 2.234 -0.519 1.00 1.81 O ATOM 697 CB ALA A 37 -9.767 2.863 -2.668 1.00 1.25 C ATOM 0 H ALA A 37 -9.152 5.004 -1.606 1.00 1.08 H new ATOM 0 HA ALA A 37 -11.604 3.876 -2.264 1.00 1.31 H new ATOM 0 HB1 ALA A 37 -10.247 1.942 -2.997 1.00 1.25 H new ATOM 0 HB2 ALA A 37 -9.551 3.489 -3.534 1.00 1.25 H new ATOM 0 HB3 ALA A 37 -8.837 2.623 -2.153 1.00 1.25 H new ATOM 703 N LEU A 38 -10.179 2.503 0.415 1.00 1.08 N ATOM 704 CA LEU A 38 -10.551 1.853 1.659 1.00 1.37 C ATOM 705 C LEU A 38 -10.861 2.926 2.714 1.00 1.65 C ATOM 706 O LEU A 38 -12.007 3.355 2.804 1.00 3.18 O ATOM 707 CB LEU A 38 -9.557 0.746 2.051 1.00 1.51 C ATOM 708 CG LEU A 38 -8.052 1.048 1.921 1.00 1.22 C ATOM 709 CD1 LEU A 38 -7.352 0.291 3.042 1.00 2.52 C ATOM 710 CD2 LEU A 38 -7.386 0.536 0.634 1.00 1.13 C ATOM 0 H LEU A 38 -9.196 2.765 0.345 1.00 1.08 H new ATOM 0 HA LEU A 38 -11.477 1.289 1.547 1.00 1.37 H new ATOM 0 HB2 LEU A 38 -9.754 0.471 3.087 1.00 1.51 H new ATOM 0 HB3 LEU A 38 -9.776 -0.131 1.441 1.00 1.51 H new ATOM 0 HG LEU A 38 -7.963 2.134 1.939 1.00 1.22 H new ATOM 0 HD11 LEU A 38 -6.279 0.475 2.990 1.00 2.52 H new ATOM 0 HD12 LEU A 38 -7.733 0.632 4.005 1.00 2.52 H new ATOM 0 HD13 LEU A 38 -7.543 -0.777 2.934 1.00 2.52 H new ATOM 0 HD21 LEU A 38 -6.329 0.800 0.642 1.00 1.13 H new ATOM 0 HD22 LEU A 38 -7.489 -0.548 0.577 1.00 1.13 H new ATOM 0 HD23 LEU A 38 -7.868 0.992 -0.231 1.00 1.13 H new ATOM 722 N CYS A 39 -9.872 3.372 3.496 1.00 0.79 N ATOM 723 CA CYS A 39 -10.037 4.384 4.558 1.00 0.83 C ATOM 724 C CYS A 39 -8.714 4.655 5.289 1.00 0.77 C ATOM 725 O CYS A 39 -8.685 4.936 6.485 1.00 0.99 O ATOM 726 CB CYS A 39 -11.110 3.974 5.586 1.00 0.96 C ATOM 727 SG CYS A 39 -10.636 2.433 6.414 1.00 2.65 S ATOM 0 H CYS A 39 -8.913 3.036 3.411 1.00 0.79 H new ATOM 0 HA CYS A 39 -10.363 5.297 4.059 1.00 0.83 H new ATOM 0 HB2 CYS A 39 -11.237 4.766 6.324 1.00 0.96 H new ATOM 0 HB3 CYS A 39 -12.071 3.846 5.087 1.00 0.96 H new ATOM 0 HG CYS A 39 -11.551 2.105 7.278 1.00 2.65 H new ATOM 733 N LEU A 40 -7.602 4.550 4.567 1.00 0.65 N ATOM 734 CA LEU A 40 -6.238 4.603 5.074 1.00 0.63 C ATOM 735 C LEU A 40 -5.540 5.914 4.661 1.00 0.63 C ATOM 736 O LEU A 40 -6.120 6.726 3.951 1.00 0.71 O ATOM 737 CB LEU A 40 -5.534 3.330 4.564 1.00 0.73 C ATOM 738 CG LEU A 40 -5.353 2.291 5.684 1.00 0.77 C ATOM 739 CD1 LEU A 40 -6.602 1.916 6.478 1.00 1.08 C ATOM 740 CD2 LEU A 40 -4.573 1.062 5.200 1.00 0.96 C ATOM 0 H LEU A 40 -7.632 4.418 3.556 1.00 0.65 H new ATOM 0 HA LEU A 40 -6.207 4.617 6.163 1.00 0.63 H new ATOM 0 HB2 LEU A 40 -6.116 2.893 3.753 1.00 0.73 H new ATOM 0 HB3 LEU A 40 -4.560 3.593 4.151 1.00 0.73 H new ATOM 0 HG LEU A 40 -4.749 2.816 6.424 1.00 0.77 H new ATOM 0 HD11 LEU A 40 -6.343 1.177 7.236 1.00 1.08 H new ATOM 0 HD12 LEU A 40 -7.006 2.805 6.961 1.00 1.08 H new ATOM 0 HD13 LEU A 40 -7.350 1.498 5.804 1.00 1.08 H new ATOM 0 HD21 LEU A 40 -4.467 0.352 6.020 1.00 0.96 H new ATOM 0 HD22 LEU A 40 -5.112 0.589 4.379 1.00 0.96 H new ATOM 0 HD23 LEU A 40 -3.585 1.370 4.856 1.00 0.96 H new ATOM 752 N THR A 41 -4.315 6.139 5.153 1.00 0.71 N ATOM 753 CA THR A 41 -3.569 7.400 5.120 1.00 0.76 C ATOM 754 C THR A 41 -2.160 7.265 4.519 1.00 0.78 C ATOM 755 O THR A 41 -1.453 6.299 4.787 1.00 0.98 O ATOM 756 CB THR A 41 -3.376 7.841 6.572 1.00 1.08 C ATOM 757 OG1 THR A 41 -2.995 6.705 7.337 1.00 1.40 O ATOM 758 CG2 THR A 41 -4.652 8.429 7.167 1.00 1.40 C ATOM 0 H THR A 41 -3.787 5.398 5.613 1.00 0.71 H new ATOM 0 HA THR A 41 -4.134 8.100 4.504 1.00 0.76 H new ATOM 0 HB THR A 41 -2.610 8.616 6.595 1.00 1.08 H new ATOM 0 HG1 THR A 41 -2.865 6.969 8.272 1.00 1.40 H new ATOM 0 HG21 THR A 41 -4.468 8.728 8.199 1.00 1.40 H new ATOM 0 HG22 THR A 41 -4.957 9.299 6.586 1.00 1.40 H new ATOM 0 HG23 THR A 41 -5.444 7.680 7.142 1.00 1.40 H new ATOM 766 N GLU A 42 -1.697 8.297 3.817 1.00 0.75 N ATOM 767 CA GLU A 42 -0.471 8.383 3.029 1.00 0.78 C ATOM 768 C GLU A 42 0.751 7.930 3.805 1.00 0.75 C ATOM 769 O GLU A 42 1.530 7.115 3.313 1.00 0.76 O ATOM 770 CB GLU A 42 -0.258 9.841 2.578 1.00 1.04 C ATOM 771 CG GLU A 42 -1.024 10.186 1.298 1.00 1.52 C ATOM 772 CD GLU A 42 -2.476 9.745 1.347 1.00 3.27 C ATOM 773 OE1 GLU A 42 -3.114 10.003 2.393 1.00 4.18 O ATOM 774 OE2 GLU A 42 -2.889 9.108 0.357 1.00 4.51 O ATOM 0 H GLU A 42 -2.218 9.173 3.783 1.00 0.75 H new ATOM 0 HA GLU A 42 -0.588 7.719 2.173 1.00 0.78 H new ATOM 0 HB2 GLU A 42 -0.573 10.513 3.376 1.00 1.04 H new ATOM 0 HB3 GLU A 42 0.806 10.015 2.417 1.00 1.04 H new ATOM 0 HG2 GLU A 42 -0.981 11.263 1.133 1.00 1.52 H new ATOM 0 HG3 GLU A 42 -0.533 9.713 0.447 1.00 1.52 H new ATOM 781 N ARG A 43 0.933 8.478 5.009 1.00 0.77 N ATOM 782 CA ARG A 43 2.056 8.101 5.852 1.00 0.78 C ATOM 783 C ARG A 43 2.048 6.584 6.028 1.00 0.67 C ATOM 784 O ARG A 43 3.087 5.927 5.939 1.00 0.68 O ATOM 785 CB ARG A 43 1.988 8.870 7.187 1.00 0.90 C ATOM 786 CG ARG A 43 2.953 8.337 8.264 1.00 2.59 C ATOM 787 CD ARG A 43 2.211 7.445 9.274 1.00 3.45 C ATOM 788 NE ARG A 43 3.129 6.581 10.035 1.00 4.69 N ATOM 789 CZ ARG A 43 2.734 5.673 10.946 1.00 5.92 C ATOM 790 NH1 ARG A 43 1.442 5.587 11.283 1.00 6.54 N ATOM 791 NH2 ARG A 43 3.631 4.854 11.510 1.00 6.89 N ATOM 0 H ARG A 43 0.316 9.181 5.416 1.00 0.77 H new ATOM 0 HA ARG A 43 3.005 8.373 5.389 1.00 0.78 H new ATOM 0 HB2 ARG A 43 2.211 9.921 7.002 1.00 0.90 H new ATOM 0 HB3 ARG A 43 0.969 8.823 7.571 1.00 0.90 H new ATOM 0 HG2 ARG A 43 3.754 7.769 7.791 1.00 2.59 H new ATOM 0 HG3 ARG A 43 3.420 9.173 8.785 1.00 2.59 H new ATOM 0 HD2 ARG A 43 1.649 8.073 9.966 1.00 3.45 H new ATOM 0 HD3 ARG A 43 1.487 6.825 8.745 1.00 3.45 H new ATOM 0 HE ARG A 43 4.129 6.677 9.860 1.00 4.69 H new ATOM 0 HH11 ARG A 43 0.759 6.209 10.850 1.00 6.54 H new ATOM 0 HH12 ARG A 43 1.140 4.900 11.973 1.00 6.54 H new ATOM 0 HH21 ARG A 43 4.615 4.918 11.249 1.00 6.89 H new ATOM 0 HH22 ARG A 43 3.330 4.166 12.200 1.00 6.89 H new ATOM 805 N GLN A 44 0.865 6.017 6.274 1.00 0.63 N ATOM 806 CA GLN A 44 0.805 4.650 6.753 1.00 0.67 C ATOM 807 C GLN A 44 0.830 3.707 5.547 1.00 0.62 C ATOM 808 O GLN A 44 1.450 2.645 5.602 1.00 0.62 O ATOM 809 CB GLN A 44 -0.317 4.523 7.803 1.00 0.96 C ATOM 810 CG GLN A 44 -1.105 3.212 7.831 1.00 1.85 C ATOM 811 CD GLN A 44 -1.844 2.929 6.546 1.00 2.10 C ATOM 812 OE1 GLN A 44 -1.832 1.809 6.052 1.00 3.38 O ATOM 813 NE2 GLN A 44 -2.435 3.959 5.964 1.00 3.04 N ATOM 0 H GLN A 44 -0.038 6.475 6.151 1.00 0.63 H new ATOM 0 HA GLN A 44 1.678 4.331 7.323 1.00 0.67 H new ATOM 0 HB2 GLN A 44 0.124 4.673 8.788 1.00 0.96 H new ATOM 0 HB3 GLN A 44 -1.023 5.338 7.643 1.00 0.96 H new ATOM 0 HG2 GLN A 44 -0.420 2.389 8.036 1.00 1.85 H new ATOM 0 HG3 GLN A 44 -1.820 3.244 8.653 1.00 1.85 H new ATOM 0 HE21 GLN A 44 -2.420 4.875 6.412 1.00 3.04 H new ATOM 0 HE22 GLN A 44 -2.906 3.837 5.067 1.00 3.04 H new ATOM 822 N ILE A 45 0.249 4.151 4.428 1.00 0.60 N ATOM 823 CA ILE A 45 0.390 3.513 3.135 1.00 0.50 C ATOM 824 C ILE A 45 1.880 3.458 2.805 1.00 0.53 C ATOM 825 O ILE A 45 2.369 2.399 2.422 1.00 0.57 O ATOM 826 CB ILE A 45 -0.415 4.277 2.061 1.00 0.55 C ATOM 827 CG1 ILE A 45 -1.943 4.203 2.264 1.00 0.69 C ATOM 828 CG2 ILE A 45 -0.067 3.804 0.645 1.00 0.59 C ATOM 829 CD1 ILE A 45 -2.586 2.832 2.048 1.00 1.31 C ATOM 0 H ILE A 45 -0.343 4.982 4.406 1.00 0.60 H new ATOM 0 HA ILE A 45 -0.012 2.500 3.156 1.00 0.50 H new ATOM 0 HB ILE A 45 -0.119 5.319 2.179 1.00 0.55 H new ATOM 0 HG12 ILE A 45 -2.171 4.533 3.278 1.00 0.69 H new ATOM 0 HG13 ILE A 45 -2.414 4.913 1.585 1.00 0.69 H new ATOM 0 HG21 ILE A 45 -0.655 4.366 -0.081 1.00 0.59 H new ATOM 0 HG22 ILE A 45 0.994 3.967 0.457 1.00 0.59 H new ATOM 0 HG23 ILE A 45 -0.293 2.742 0.550 1.00 0.59 H new ATOM 0 HD11 ILE A 45 -3.660 2.903 2.218 1.00 1.31 H new ATOM 0 HD12 ILE A 45 -2.402 2.501 1.026 1.00 1.31 H new ATOM 0 HD13 ILE A 45 -2.155 2.114 2.745 1.00 1.31 H new ATOM 841 N LYS A 46 2.624 4.564 2.953 1.00 0.59 N ATOM 842 CA LYS A 46 4.056 4.523 2.711 1.00 0.65 C ATOM 843 C LYS A 46 4.722 3.474 3.595 1.00 0.65 C ATOM 844 O LYS A 46 5.428 2.641 3.042 1.00 0.70 O ATOM 845 CB LYS A 46 4.732 5.902 2.780 1.00 0.74 C ATOM 846 CG LYS A 46 6.181 5.815 2.242 1.00 1.45 C ATOM 847 CD LYS A 46 6.745 7.190 1.837 1.00 1.48 C ATOM 848 CE LYS A 46 7.970 7.106 0.902 1.00 2.50 C ATOM 849 NZ LYS A 46 9.183 6.558 1.547 1.00 3.66 N ATOM 0 H LYS A 46 2.259 5.475 3.233 1.00 0.59 H new ATOM 0 HA LYS A 46 4.199 4.213 1.676 1.00 0.65 H new ATOM 0 HB2 LYS A 46 4.162 6.624 2.195 1.00 0.74 H new ATOM 0 HB3 LYS A 46 4.739 6.260 3.809 1.00 0.74 H new ATOM 0 HG2 LYS A 46 6.822 5.374 3.005 1.00 1.45 H new ATOM 0 HG3 LYS A 46 6.205 5.148 1.380 1.00 1.45 H new ATOM 0 HD2 LYS A 46 5.961 7.764 1.343 1.00 1.48 H new ATOM 0 HD3 LYS A 46 7.023 7.739 2.737 1.00 1.48 H new ATOM 0 HE2 LYS A 46 7.716 6.486 0.043 1.00 2.50 H new ATOM 0 HE3 LYS A 46 8.192 8.103 0.521 1.00 2.50 H new ATOM 0 HZ1 LYS A 46 9.882 6.311 0.818 1.00 3.66 H new ATOM 0 HZ2 LYS A 46 9.588 7.271 2.187 1.00 3.66 H new ATOM 0 HZ3 LYS A 46 8.933 5.707 2.090 1.00 3.66 H new ATOM 863 N ILE A 47 4.495 3.472 4.915 1.00 0.66 N ATOM 864 CA ILE A 47 5.082 2.446 5.784 1.00 0.69 C ATOM 865 C ILE A 47 4.759 1.028 5.272 1.00 0.61 C ATOM 866 O ILE A 47 5.677 0.232 5.054 1.00 0.63 O ATOM 867 CB ILE A 47 4.713 2.667 7.274 1.00 0.79 C ATOM 868 CG1 ILE A 47 5.719 3.602 7.978 1.00 1.18 C ATOM 869 CG2 ILE A 47 4.722 1.355 8.078 1.00 0.90 C ATOM 870 CD1 ILE A 47 5.654 5.059 7.518 1.00 1.24 C ATOM 0 H ILE A 47 3.917 4.159 5.399 1.00 0.66 H new ATOM 0 HA ILE A 47 6.166 2.546 5.737 1.00 0.69 H new ATOM 0 HB ILE A 47 3.714 3.101 7.254 1.00 0.79 H new ATOM 0 HG12 ILE A 47 5.541 3.564 9.053 1.00 1.18 H new ATOM 0 HG13 ILE A 47 6.727 3.225 7.809 1.00 1.18 H new ATOM 0 HG21 ILE A 47 4.457 1.562 9.115 1.00 0.90 H new ATOM 0 HG22 ILE A 47 3.998 0.661 7.650 1.00 0.90 H new ATOM 0 HG23 ILE A 47 5.717 0.911 8.039 1.00 0.90 H new ATOM 0 HD11 ILE A 47 6.393 5.646 8.063 1.00 1.24 H new ATOM 0 HD12 ILE A 47 5.863 5.113 6.450 1.00 1.24 H new ATOM 0 HD13 ILE A 47 4.659 5.458 7.713 1.00 1.24 H new ATOM 882 N TRP A 48 3.476 0.697 5.070 1.00 0.54 N ATOM 883 CA TRP A 48 3.104 -0.662 4.681 1.00 0.50 C ATOM 884 C TRP A 48 3.694 -1.008 3.308 1.00 0.48 C ATOM 885 O TRP A 48 4.355 -2.033 3.188 1.00 0.51 O ATOM 886 CB TRP A 48 1.589 -0.895 4.780 1.00 0.49 C ATOM 887 CG TRP A 48 1.137 -2.328 4.625 1.00 0.51 C ATOM 888 CD1 TRP A 48 0.956 -3.236 5.611 1.00 0.58 C ATOM 889 CD2 TRP A 48 0.815 -3.037 3.395 1.00 0.56 C ATOM 890 NE1 TRP A 48 0.522 -4.437 5.076 1.00 0.60 N ATOM 891 CE2 TRP A 48 0.436 -4.387 3.700 1.00 0.58 C ATOM 892 CE3 TRP A 48 0.714 -2.635 2.053 1.00 0.70 C ATOM 893 CZ2 TRP A 48 0.035 -5.300 2.699 1.00 0.64 C ATOM 894 CZ3 TRP A 48 0.444 -3.571 1.055 1.00 0.78 C ATOM 895 CH2 TRP A 48 0.120 -4.883 1.375 1.00 0.72 C ATOM 0 H TRP A 48 2.693 1.343 5.169 1.00 0.54 H new ATOM 0 HA TRP A 48 3.543 -1.360 5.394 1.00 0.50 H new ATOM 0 HB2 TRP A 48 1.245 -0.527 5.747 1.00 0.49 H new ATOM 0 HB3 TRP A 48 1.096 -0.293 4.017 1.00 0.49 H new ATOM 0 HD1 TRP A 48 1.125 -3.051 6.662 1.00 0.58 H new ATOM 0 HE1 TRP A 48 0.293 -5.260 5.633 1.00 0.60 H new ATOM 0 HE3 TRP A 48 0.846 -1.595 1.792 1.00 0.70 H new ATOM 0 HZ2 TRP A 48 -0.325 -6.286 2.953 1.00 0.64 H new ATOM 0 HZ3 TRP A 48 0.488 -3.271 0.018 1.00 0.78 H new ATOM 0 HH2 TRP A 48 -0.069 -5.592 0.582 1.00 0.72 H new ATOM 906 N PHE A 49 3.572 -0.128 2.304 1.00 0.47 N ATOM 907 CA PHE A 49 4.254 -0.294 1.016 1.00 0.48 C ATOM 908 C PHE A 49 5.777 -0.431 1.208 1.00 0.59 C ATOM 909 O PHE A 49 6.391 -1.205 0.482 1.00 0.81 O ATOM 910 CB PHE A 49 3.903 0.826 0.013 1.00 0.48 C ATOM 911 CG PHE A 49 2.593 0.628 -0.753 1.00 0.55 C ATOM 912 CD1 PHE A 49 1.386 0.540 -0.031 1.00 0.62 C ATOM 913 CD2 PHE A 49 2.586 0.368 -2.134 1.00 0.70 C ATOM 914 CE1 PHE A 49 0.181 0.233 -0.682 1.00 0.82 C ATOM 915 CE2 PHE A 49 1.369 0.130 -2.801 1.00 0.89 C ATOM 916 CZ PHE A 49 0.171 0.029 -2.067 1.00 0.96 C ATOM 0 H PHE A 49 3.000 0.715 2.363 1.00 0.47 H new ATOM 0 HA PHE A 49 3.887 -1.223 0.579 1.00 0.48 H new ATOM 0 HB2 PHE A 49 3.850 1.772 0.553 1.00 0.48 H new ATOM 0 HB3 PHE A 49 4.716 0.915 -0.707 1.00 0.48 H new ATOM 0 HD1 PHE A 49 1.388 0.711 1.035 1.00 0.62 H new ATOM 0 HD2 PHE A 49 3.515 0.351 -2.684 1.00 0.70 H new ATOM 0 HE1 PHE A 49 -0.736 0.154 -0.116 1.00 0.82 H new ATOM 0 HE2 PHE A 49 1.354 0.025 -3.876 1.00 0.89 H new ATOM 0 HZ PHE A 49 -0.754 -0.206 -2.572 1.00 0.96 H new ATOM 926 N GLN A 50 6.403 0.262 2.166 1.00 0.59 N ATOM 927 CA GLN A 50 7.835 0.123 2.440 1.00 0.71 C ATOM 928 C GLN A 50 8.134 -1.329 2.807 1.00 0.74 C ATOM 929 O GLN A 50 8.857 -2.027 2.094 1.00 0.89 O ATOM 930 CB GLN A 50 8.277 1.069 3.583 1.00 0.92 C ATOM 931 CG GLN A 50 9.579 1.839 3.316 1.00 0.62 C ATOM 932 CD GLN A 50 9.354 3.339 3.485 1.00 1.69 C ATOM 933 OE1 GLN A 50 9.209 4.070 2.509 1.00 2.94 O ATOM 934 NE2 GLN A 50 9.279 3.823 4.721 1.00 2.02 N ATOM 0 H GLN A 50 5.931 0.933 2.771 1.00 0.59 H new ATOM 0 HA GLN A 50 8.395 0.399 1.547 1.00 0.71 H new ATOM 0 HB2 GLN A 50 7.479 1.787 3.770 1.00 0.92 H new ATOM 0 HB3 GLN A 50 8.398 0.483 4.494 1.00 0.92 H new ATOM 0 HG2 GLN A 50 10.356 1.502 4.002 1.00 0.62 H new ATOM 0 HG3 GLN A 50 9.933 1.629 2.306 1.00 0.62 H new ATOM 0 HE21 GLN A 50 9.402 3.202 5.520 1.00 2.02 H new ATOM 0 HE22 GLN A 50 9.098 4.816 4.870 1.00 2.02 H new ATOM 943 N ASN A 51 7.528 -1.790 3.905 1.00 0.71 N ATOM 944 CA ASN A 51 7.764 -3.133 4.425 1.00 0.76 C ATOM 945 C ASN A 51 7.451 -4.167 3.349 1.00 0.75 C ATOM 946 O ASN A 51 8.240 -5.072 3.092 1.00 0.88 O ATOM 947 CB ASN A 51 6.927 -3.384 5.686 1.00 0.81 C ATOM 948 CG ASN A 51 7.410 -2.580 6.891 1.00 1.33 C ATOM 949 OD1 ASN A 51 8.563 -2.167 6.957 1.00 2.56 O ATOM 950 ND2 ASN A 51 6.537 -2.356 7.867 1.00 2.19 N ATOM 0 H ASN A 51 6.864 -1.243 4.453 1.00 0.71 H new ATOM 0 HA ASN A 51 8.815 -3.223 4.701 1.00 0.76 H new ATOM 0 HB2 ASN A 51 5.887 -3.132 5.481 1.00 0.81 H new ATOM 0 HB3 ASN A 51 6.956 -4.446 5.929 1.00 0.81 H new ATOM 0 HD21 ASN A 51 6.820 -1.830 8.694 1.00 2.19 H new ATOM 0 HD22 ASN A 51 5.583 -2.710 7.789 1.00 2.19 H new ATOM 957 N ARG A 52 6.314 -3.983 2.686 1.00 0.64 N ATOM 958 CA ARG A 52 5.806 -4.790 1.610 1.00 0.67 C ATOM 959 C ARG A 52 6.737 -4.862 0.379 1.00 0.86 C ATOM 960 O ARG A 52 6.565 -5.762 -0.440 1.00 1.52 O ATOM 961 CB ARG A 52 4.421 -4.226 1.334 1.00 0.64 C ATOM 962 CG ARG A 52 3.566 -5.160 0.524 1.00 0.76 C ATOM 963 CD ARG A 52 3.509 -4.703 -0.910 1.00 1.92 C ATOM 964 NE ARG A 52 2.753 -3.463 -0.982 1.00 3.32 N ATOM 965 CZ ARG A 52 2.297 -2.927 -2.120 1.00 4.94 C ATOM 966 NH1 ARG A 52 3.173 -2.685 -3.100 1.00 5.97 N ATOM 967 NH2 ARG A 52 0.991 -2.698 -2.322 1.00 6.05 N ATOM 0 H ARG A 52 5.689 -3.209 2.911 1.00 0.64 H new ATOM 0 HA ARG A 52 5.752 -5.844 1.883 1.00 0.67 H new ATOM 0 HB2 ARG A 52 3.924 -4.014 2.281 1.00 0.64 H new ATOM 0 HB3 ARG A 52 4.518 -3.278 0.805 1.00 0.64 H new ATOM 0 HG2 ARG A 52 3.970 -6.171 0.575 1.00 0.76 H new ATOM 0 HG3 ARG A 52 2.560 -5.198 0.941 1.00 0.76 H new ATOM 0 HD2 ARG A 52 4.517 -4.553 -1.298 1.00 1.92 H new ATOM 0 HD3 ARG A 52 3.040 -5.467 -1.530 1.00 1.92 H new ATOM 0 HE ARG A 52 2.558 -2.971 -0.110 1.00 3.32 H new ATOM 0 HH11 ARG A 52 4.160 -2.908 -2.969 1.00 5.97 H new ATOM 0 HH12 ARG A 52 2.855 -2.277 -3.979 1.00 5.97 H new ATOM 0 HH21 ARG A 52 0.314 -2.934 -1.597 1.00 6.05 H new ATOM 0 HH22 ARG A 52 0.675 -2.288 -3.201 1.00 6.05 H new ATOM 981 N ARG A 53 7.699 -3.939 0.208 1.00 0.75 N ATOM 982 CA ARG A 53 8.607 -3.912 -0.951 1.00 0.88 C ATOM 983 C ARG A 53 10.086 -4.087 -0.573 1.00 0.59 C ATOM 984 O ARG A 53 10.907 -4.407 -1.441 1.00 0.57 O ATOM 985 CB ARG A 53 8.419 -2.605 -1.726 1.00 1.33 C ATOM 986 CG ARG A 53 7.067 -2.541 -2.454 1.00 2.33 C ATOM 987 CD ARG A 53 6.478 -1.123 -2.417 1.00 3.32 C ATOM 988 NE ARG A 53 6.134 -0.579 -3.739 1.00 4.10 N ATOM 989 CZ ARG A 53 6.042 0.735 -3.981 1.00 4.43 C ATOM 990 NH1 ARG A 53 6.951 1.576 -3.481 1.00 4.30 N ATOM 991 NH2 ARG A 53 5.012 1.202 -4.689 1.00 5.59 N ATOM 0 H ARG A 53 7.869 -3.186 0.875 1.00 0.75 H new ATOM 0 HA ARG A 53 8.343 -4.766 -1.575 1.00 0.88 H new ATOM 0 HB2 ARG A 53 8.497 -1.764 -1.037 1.00 1.33 H new ATOM 0 HB3 ARG A 53 9.225 -2.498 -2.453 1.00 1.33 H new ATOM 0 HG2 ARG A 53 7.194 -2.857 -3.489 1.00 2.33 H new ATOM 0 HG3 ARG A 53 6.369 -3.239 -1.991 1.00 2.33 H new ATOM 0 HD2 ARG A 53 5.583 -1.130 -1.795 1.00 3.32 H new ATOM 0 HD3 ARG A 53 7.195 -0.456 -1.937 1.00 3.32 H new ATOM 0 HE ARG A 53 5.958 -1.230 -4.504 1.00 4.10 H new ATOM 0 HH11 ARG A 53 7.719 1.218 -2.913 1.00 4.30 H new ATOM 0 HH12 ARG A 53 6.878 2.576 -3.668 1.00 4.30 H new ATOM 0 HH21 ARG A 53 4.302 0.560 -5.041 1.00 5.59 H new ATOM 0 HH22 ARG A 53 4.934 2.201 -4.878 1.00 5.59 H new ATOM 1005 N MET A 54 10.456 -3.892 0.699 1.00 0.58 N ATOM 1006 CA MET A 54 11.712 -4.374 1.222 1.00 0.65 C ATOM 1007 C MET A 54 11.819 -5.871 0.884 1.00 0.71 C ATOM 1008 O MET A 54 10.814 -6.570 0.802 1.00 0.81 O ATOM 1009 CB MET A 54 11.754 -4.055 2.731 1.00 0.77 C ATOM 1010 CG MET A 54 12.285 -5.232 3.540 1.00 0.83 C ATOM 1011 SD MET A 54 12.629 -4.972 5.296 1.00 1.33 S ATOM 1012 CE MET A 54 10.988 -5.281 5.984 1.00 3.23 C ATOM 0 H MET A 54 9.885 -3.395 1.382 1.00 0.58 H new ATOM 0 HA MET A 54 12.581 -3.888 0.777 1.00 0.65 H new ATOM 0 HB2 MET A 54 12.384 -3.182 2.901 1.00 0.77 H new ATOM 0 HB3 MET A 54 10.753 -3.798 3.077 1.00 0.77 H new ATOM 0 HG2 MET A 54 11.564 -6.045 3.458 1.00 0.83 H new ATOM 0 HG3 MET A 54 13.206 -5.574 3.067 1.00 0.83 H new ATOM 0 HE1 MET A 54 10.856 -4.689 6.889 1.00 3.23 H new ATOM 0 HE2 MET A 54 10.229 -5.002 5.253 1.00 3.23 H new ATOM 0 HE3 MET A 54 10.888 -6.339 6.225 1.00 3.23 H new ATOM 1022 N LYS A 55 13.042 -6.342 0.631 1.00 1.08 N ATOM 1023 CA LYS A 55 13.349 -7.701 0.202 1.00 1.40 C ATOM 1024 C LYS A 55 12.934 -7.960 -1.254 1.00 1.22 C ATOM 1025 O LYS A 55 13.369 -8.954 -1.827 1.00 1.69 O ATOM 1026 CB LYS A 55 12.875 -8.763 1.218 1.00 1.75 C ATOM 1027 CG LYS A 55 13.346 -10.178 0.841 1.00 2.86 C ATOM 1028 CD LYS A 55 13.147 -11.231 1.943 1.00 3.23 C ATOM 1029 CE LYS A 55 13.996 -11.053 3.215 1.00 4.54 C ATOM 1030 NZ LYS A 55 15.431 -10.832 2.939 1.00 5.65 N ATOM 0 H LYS A 55 13.876 -5.762 0.724 1.00 1.08 H new ATOM 0 HA LYS A 55 14.434 -7.806 0.196 1.00 1.40 H new ATOM 0 HB2 LYS A 55 13.251 -8.509 2.209 1.00 1.75 H new ATOM 0 HB3 LYS A 55 11.787 -8.748 1.276 1.00 1.75 H new ATOM 0 HG2 LYS A 55 12.810 -10.500 -0.052 1.00 2.86 H new ATOM 0 HG3 LYS A 55 14.404 -10.138 0.581 1.00 2.86 H new ATOM 0 HD2 LYS A 55 12.096 -11.232 2.230 1.00 3.23 H new ATOM 0 HD3 LYS A 55 13.363 -12.213 1.522 1.00 3.23 H new ATOM 0 HE2 LYS A 55 13.609 -10.208 3.785 1.00 4.54 H new ATOM 0 HE3 LYS A 55 13.887 -11.938 3.842 1.00 4.54 H new ATOM 0 HZ1 LYS A 55 15.952 -10.771 3.837 1.00 5.65 H new ATOM 0 HZ2 LYS A 55 15.802 -11.624 2.376 1.00 5.65 H new ATOM 0 HZ3 LYS A 55 15.550 -9.945 2.409 1.00 5.65 H new ATOM 1044 N TRP A 56 12.202 -7.041 -1.900 1.00 0.81 N ATOM 1045 CA TRP A 56 12.251 -6.948 -3.347 1.00 0.86 C ATOM 1046 C TRP A 56 13.296 -5.888 -3.698 1.00 0.97 C ATOM 1047 O TRP A 56 14.407 -6.224 -4.107 1.00 1.28 O ATOM 1048 CB TRP A 56 10.867 -6.695 -3.957 1.00 0.83 C ATOM 1049 CG TRP A 56 10.813 -6.951 -5.429 1.00 1.05 C ATOM 1050 CD1 TRP A 56 10.613 -8.159 -5.992 1.00 1.50 C ATOM 1051 CD2 TRP A 56 11.023 -6.029 -6.536 1.00 1.18 C ATOM 1052 NE1 TRP A 56 10.698 -8.059 -7.364 1.00 1.76 N ATOM 1053 CE2 TRP A 56 10.949 -6.762 -7.756 1.00 1.52 C ATOM 1054 CE3 TRP A 56 11.254 -4.643 -6.632 1.00 1.42 C ATOM 1055 CZ2 TRP A 56 11.106 -6.153 -9.008 1.00 1.77 C ATOM 1056 CZ3 TRP A 56 11.424 -4.018 -7.879 1.00 1.77 C ATOM 1057 CH2 TRP A 56 11.341 -4.770 -9.064 1.00 1.84 C ATOM 0 H TRP A 56 11.584 -6.369 -1.445 1.00 0.81 H new ATOM 0 HA TRP A 56 12.553 -7.897 -3.789 1.00 0.86 H new ATOM 0 HB2 TRP A 56 10.136 -7.331 -3.458 1.00 0.83 H new ATOM 0 HB3 TRP A 56 10.576 -5.662 -3.764 1.00 0.83 H new ATOM 0 HD1 TRP A 56 10.415 -9.071 -5.448 1.00 1.50 H new ATOM 0 HE1 TRP A 56 10.589 -8.844 -8.006 1.00 1.76 H new ATOM 0 HE3 TRP A 56 11.301 -4.050 -5.731 1.00 1.42 H new ATOM 0 HZ2 TRP A 56 11.047 -6.737 -9.914 1.00 1.77 H new ATOM 0 HZ3 TRP A 56 11.619 -2.957 -7.927 1.00 1.77 H new ATOM 0 HH2 TRP A 56 11.458 -4.282 -10.020 1.00 1.84 H new