USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 THR OG1 : rot 180:sc= 0.408 USER MOD Set 1.2: A 44 GLN : amide:sc= -0.587 K(o=-0.18,f=-1.2) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.621 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.631 F(o=-1.4,f=-0.63) USER MOD Single : A 13 THR OG1 : rot -45:sc= 0.908 USER MOD Single : A 18 LYS NZ :NH3+ -131:sc= 1.54 (180deg=-1.65) USER MOD Single : A 21 HIS : no HD1:sc= -0.0254 X(o=-0.025,f=0) USER MOD Single : A 23 ASN : amide:sc= 0.0119 K(o=0.012,f=-4.2!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc=-0.00147 USER MOD Single : A 36 HIS : no HD1:sc= -0.228 X(o=-0.23,f=-8.8e-05) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 51 ASN : amide:sc= -0.229 K(o=-0.23,f=-0.74) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -168:sc= -0.237 (180deg=-0.482) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -4.361 -3.254 11.801 1.00 0.87 N ATOM 153 CA TYR A 8 -5.021 -3.330 10.498 1.00 0.72 C ATOM 154 C TYR A 8 -5.972 -4.524 10.423 1.00 0.70 C ATOM 155 O TYR A 8 -6.177 -5.229 11.411 1.00 1.18 O ATOM 156 CB TYR A 8 -4.012 -3.346 9.336 1.00 0.74 C ATOM 157 CG TYR A 8 -2.845 -2.389 9.491 1.00 0.79 C ATOM 158 CD1 TYR A 8 -3.069 -1.054 9.878 1.00 1.92 C ATOM 159 CD2 TYR A 8 -1.528 -2.870 9.370 1.00 2.02 C ATOM 160 CE1 TYR A 8 -1.985 -0.226 10.206 1.00 2.00 C ATOM 161 CE2 TYR A 8 -0.443 -2.039 9.690 1.00 2.02 C ATOM 162 CZ TYR A 8 -0.676 -0.724 10.123 1.00 0.96 C ATOM 163 OH TYR A 8 0.370 0.076 10.478 1.00 1.13 O ATOM 0 HA TYR A 8 -5.615 -2.423 10.392 1.00 0.72 H new ATOM 0 HB2 TYR A 8 -3.621 -4.358 9.227 1.00 0.74 H new ATOM 0 HB3 TYR A 8 -4.539 -3.107 8.413 1.00 0.74 H new ATOM 0 HD1 TYR A 8 -4.076 -0.667 9.922 1.00 1.92 H new ATOM 0 HD2 TYR A 8 -1.352 -3.880 9.030 1.00 2.02 H new ATOM 0 HE1 TYR A 8 -2.158 0.792 10.522 1.00 2.00 H new ATOM 0 HE2 TYR A 8 0.568 -2.410 9.603 1.00 2.02 H new ATOM 0 HH TYR A 8 1.210 -0.415 10.366 1.00 1.13 H new ATOM 173 N THR A 9 -6.561 -4.741 9.244 1.00 0.80 N ATOM 174 CA THR A 9 -7.369 -5.909 8.939 1.00 0.88 C ATOM 175 C THR A 9 -6.711 -6.661 7.784 1.00 0.83 C ATOM 176 O THR A 9 -6.028 -6.063 6.943 1.00 0.72 O ATOM 177 CB THR A 9 -8.801 -5.490 8.571 1.00 1.00 C ATOM 178 OG1 THR A 9 -8.792 -4.659 7.427 1.00 1.08 O ATOM 179 CG2 THR A 9 -9.494 -4.760 9.728 1.00 1.03 C ATOM 0 H THR A 9 -6.483 -4.091 8.462 1.00 0.80 H new ATOM 0 HA THR A 9 -7.430 -6.558 9.812 1.00 0.88 H new ATOM 0 HB THR A 9 -9.361 -6.401 8.358 1.00 1.00 H new ATOM 0 HG1 THR A 9 -9.710 -4.401 7.203 1.00 1.08 H new ATOM 0 HG21 THR A 9 -10.504 -4.480 9.429 1.00 1.03 H new ATOM 0 HG22 THR A 9 -9.542 -5.417 10.596 1.00 1.03 H new ATOM 0 HG23 THR A 9 -8.929 -3.863 9.983 1.00 1.03 H new ATOM 187 N ARG A 10 -6.949 -7.976 7.724 1.00 0.93 N ATOM 188 CA ARG A 10 -6.530 -8.798 6.603 1.00 0.93 C ATOM 189 C ARG A 10 -7.057 -8.201 5.295 1.00 0.86 C ATOM 190 O ARG A 10 -6.323 -8.213 4.310 1.00 0.89 O ATOM 191 CB ARG A 10 -6.977 -10.252 6.833 1.00 1.13 C ATOM 192 CG ARG A 10 -6.538 -11.272 5.765 1.00 1.26 C ATOM 193 CD ARG A 10 -5.019 -11.360 5.529 1.00 2.58 C ATOM 194 NE ARG A 10 -4.604 -10.377 4.518 1.00 3.76 N ATOM 195 CZ ARG A 10 -3.515 -10.369 3.732 1.00 5.36 C ATOM 196 NH1 ARG A 10 -2.469 -11.185 3.856 1.00 6.14 N ATOM 197 NH2 ARG A 10 -3.467 -9.463 2.773 1.00 6.63 N ATOM 0 H ARG A 10 -7.438 -8.492 8.455 1.00 0.93 H new ATOM 0 HA ARG A 10 -5.443 -8.811 6.524 1.00 0.93 H new ATOM 0 HB2 ARG A 10 -6.594 -10.580 7.799 1.00 1.13 H new ATOM 0 HB3 ARG A 10 -8.065 -10.270 6.899 1.00 1.13 H new ATOM 0 HG2 ARG A 10 -6.902 -12.258 6.055 1.00 1.26 H new ATOM 0 HG3 ARG A 10 -7.022 -11.018 4.822 1.00 1.26 H new ATOM 0 HD2 ARG A 10 -4.487 -11.178 6.463 1.00 2.58 H new ATOM 0 HD3 ARG A 10 -4.752 -12.365 5.201 1.00 2.58 H new ATOM 0 HE ARG A 10 -5.235 -9.585 4.395 1.00 3.76 H new ATOM 0 HH11 ARG A 10 -2.455 -11.887 4.595 1.00 6.14 H new ATOM 0 HH12 ARG A 10 -1.682 -11.107 3.211 1.00 6.14 H new ATOM 0 HH21 ARG A 10 -4.238 -8.806 2.653 1.00 6.63 H new ATOM 0 HH22 ARG A 10 -2.659 -9.420 2.152 1.00 6.63 H new ATOM 211 N TYR A 11 -8.286 -7.664 5.287 1.00 0.83 N ATOM 212 CA TYR A 11 -8.874 -7.010 4.121 1.00 0.78 C ATOM 213 C TYR A 11 -8.071 -5.773 3.706 1.00 0.68 C ATOM 214 O TYR A 11 -7.662 -5.655 2.552 1.00 0.74 O ATOM 215 CB TYR A 11 -10.339 -6.630 4.379 1.00 0.84 C ATOM 216 CG TYR A 11 -10.985 -5.972 3.171 1.00 0.88 C ATOM 217 CD1 TYR A 11 -11.328 -6.761 2.057 1.00 2.24 C ATOM 218 CD2 TYR A 11 -11.063 -4.568 3.079 1.00 1.58 C ATOM 219 CE1 TYR A 11 -11.739 -6.152 0.860 1.00 2.34 C ATOM 220 CE2 TYR A 11 -11.450 -3.959 1.872 1.00 1.63 C ATOM 221 CZ TYR A 11 -11.770 -4.752 0.755 1.00 1.19 C ATOM 222 OH TYR A 11 -12.138 -4.176 -0.422 1.00 1.40 O ATOM 0 H TYR A 11 -8.901 -7.674 6.100 1.00 0.83 H new ATOM 0 HA TYR A 11 -8.842 -7.726 3.300 1.00 0.78 H new ATOM 0 HB2 TYR A 11 -10.902 -7.524 4.648 1.00 0.84 H new ATOM 0 HB3 TYR A 11 -10.392 -5.952 5.231 1.00 0.84 H new ATOM 0 HD1 TYR A 11 -11.275 -7.838 2.123 1.00 2.24 H new ATOM 0 HD2 TYR A 11 -10.825 -3.958 3.938 1.00 1.58 H new ATOM 0 HE1 TYR A 11 -12.032 -6.762 0.018 1.00 2.34 H new ATOM 0 HE2 TYR A 11 -11.502 -2.882 1.803 1.00 1.63 H new ATOM 0 HH TYR A 11 -12.110 -3.201 -0.332 1.00 1.40 H new ATOM 232 N GLN A 12 -7.849 -4.843 4.640 1.00 0.59 N ATOM 233 CA GLN A 12 -7.077 -3.638 4.362 1.00 0.58 C ATOM 234 C GLN A 12 -5.754 -4.017 3.695 1.00 0.49 C ATOM 235 O GLN A 12 -5.427 -3.541 2.608 1.00 0.51 O ATOM 236 CB GLN A 12 -6.850 -2.882 5.676 1.00 0.64 C ATOM 237 CG GLN A 12 -6.035 -1.595 5.512 1.00 0.94 C ATOM 238 CD GLN A 12 -5.461 -1.152 6.850 1.00 1.80 C ATOM 239 OE1 GLN A 12 -6.318 -0.946 7.847 1.00 3.22 O flip ATOM 240 NE2 GLN A 12 -4.254 -1.004 6.993 1.00 1.65 N flip ATOM 0 H GLN A 12 -8.196 -4.906 5.597 1.00 0.59 H new ATOM 0 HA GLN A 12 -7.619 -2.987 3.676 1.00 0.58 H new ATOM 0 HB2 GLN A 12 -7.817 -2.636 6.115 1.00 0.64 H new ATOM 0 HB3 GLN A 12 -6.338 -3.539 6.379 1.00 0.64 H new ATOM 0 HG2 GLN A 12 -5.227 -1.758 4.799 1.00 0.94 H new ATOM 0 HG3 GLN A 12 -6.667 -0.807 5.102 1.00 0.94 H new ATOM 0 HE21 GLN A 12 -3.623 -1.170 6.209 1.00 1.65 H new ATOM 0 HE22 GLN A 12 -3.879 -0.715 7.896 1.00 1.65 H new ATOM 249 N THR A 13 -4.992 -4.889 4.360 1.00 0.44 N ATOM 250 CA THR A 13 -3.689 -5.281 3.851 1.00 0.44 C ATOM 251 C THR A 13 -3.861 -6.112 2.576 1.00 0.53 C ATOM 252 O THR A 13 -3.003 -6.045 1.708 1.00 0.60 O ATOM 253 CB THR A 13 -2.842 -5.900 4.983 1.00 0.54 C ATOM 254 OG1 THR A 13 -1.841 -4.984 5.376 1.00 0.63 O ATOM 255 CG2 THR A 13 -2.151 -7.220 4.672 1.00 0.67 C ATOM 0 H THR A 13 -5.256 -5.329 5.241 1.00 0.44 H new ATOM 0 HA THR A 13 -3.101 -4.421 3.530 1.00 0.44 H new ATOM 0 HB THR A 13 -3.570 -6.116 5.765 1.00 0.54 H new ATOM 0 HG1 THR A 13 -1.422 -4.596 4.580 1.00 0.63 H new ATOM 0 HG21 THR A 13 -1.589 -7.551 5.545 1.00 0.67 H new ATOM 0 HG22 THR A 13 -2.899 -7.971 4.416 1.00 0.67 H new ATOM 0 HG23 THR A 13 -1.470 -7.085 3.832 1.00 0.67 H new ATOM 263 N LEU A 14 -4.961 -6.862 2.414 1.00 0.62 N ATOM 264 CA LEU A 14 -5.266 -7.573 1.172 1.00 0.71 C ATOM 265 C LEU A 14 -5.287 -6.612 0.010 1.00 0.66 C ATOM 266 O LEU A 14 -4.595 -6.885 -0.957 1.00 0.70 O ATOM 267 CB LEU A 14 -6.534 -8.435 1.296 1.00 0.92 C ATOM 268 CG LEU A 14 -7.005 -9.208 0.053 1.00 1.41 C ATOM 269 CD1 LEU A 14 -7.680 -8.339 -1.017 1.00 2.23 C ATOM 270 CD2 LEU A 14 -5.909 -10.092 -0.552 1.00 2.86 C ATOM 0 H LEU A 14 -5.662 -6.990 3.143 1.00 0.62 H new ATOM 0 HA LEU A 14 -4.467 -8.287 0.971 1.00 0.71 H new ATOM 0 HB2 LEU A 14 -6.370 -9.157 2.096 1.00 0.92 H new ATOM 0 HB3 LEU A 14 -7.350 -7.786 1.614 1.00 0.92 H new ATOM 0 HG LEU A 14 -7.785 -9.868 0.433 1.00 1.41 H new ATOM 0 HD11 LEU A 14 -7.980 -8.965 -1.858 1.00 2.23 H new ATOM 0 HD12 LEU A 14 -8.560 -7.856 -0.592 1.00 2.23 H new ATOM 0 HD13 LEU A 14 -6.980 -7.578 -1.363 1.00 2.23 H new ATOM 0 HD21 LEU A 14 -6.302 -10.612 -1.426 1.00 2.86 H new ATOM 0 HD22 LEU A 14 -5.063 -9.471 -0.849 1.00 2.86 H new ATOM 0 HD23 LEU A 14 -5.581 -10.822 0.188 1.00 2.86 H new ATOM 282 N GLU A 15 -6.001 -5.492 0.080 1.00 0.67 N ATOM 283 CA GLU A 15 -6.008 -4.600 -1.067 1.00 0.74 C ATOM 284 C GLU A 15 -4.590 -4.109 -1.372 1.00 0.80 C ATOM 285 O GLU A 15 -4.163 -4.133 -2.522 1.00 0.84 O ATOM 286 CB GLU A 15 -7.014 -3.477 -0.812 1.00 0.88 C ATOM 287 CG GLU A 15 -8.446 -4.041 -0.827 1.00 1.55 C ATOM 288 CD GLU A 15 -8.892 -4.363 -2.249 1.00 2.13 C ATOM 289 OE1 GLU A 15 -9.350 -3.413 -2.919 1.00 2.70 O ATOM 290 OE2 GLU A 15 -8.733 -5.534 -2.656 1.00 3.40 O ATOM 0 H GLU A 15 -6.557 -5.192 0.881 1.00 0.67 H new ATOM 0 HA GLU A 15 -6.332 -5.124 -1.966 1.00 0.74 H new ATOM 0 HB2 GLU A 15 -6.810 -3.006 0.149 1.00 0.88 H new ATOM 0 HB3 GLU A 15 -6.910 -2.705 -1.574 1.00 0.88 H new ATOM 0 HG2 GLU A 15 -8.492 -4.942 -0.215 1.00 1.55 H new ATOM 0 HG3 GLU A 15 -9.130 -3.318 -0.383 1.00 1.55 H new ATOM 297 N LEU A 16 -3.819 -3.746 -0.349 1.00 0.77 N ATOM 298 CA LEU A 16 -2.436 -3.315 -0.528 1.00 0.75 C ATOM 299 C LEU A 16 -1.535 -4.404 -1.144 1.00 0.75 C ATOM 300 O LEU A 16 -0.709 -4.115 -2.010 1.00 0.83 O ATOM 301 CB LEU A 16 -1.864 -2.881 0.811 1.00 0.76 C ATOM 302 CG LEU A 16 -2.224 -1.513 1.380 1.00 0.50 C ATOM 303 CD1 LEU A 16 -3.391 -0.825 0.706 1.00 0.70 C ATOM 304 CD2 LEU A 16 -2.366 -1.580 2.898 1.00 0.52 C ATOM 0 H LEU A 16 -4.134 -3.742 0.621 1.00 0.77 H new ATOM 0 HA LEU A 16 -2.452 -2.482 -1.231 1.00 0.75 H new ATOM 0 HB2 LEU A 16 -2.159 -3.628 1.548 1.00 0.76 H new ATOM 0 HB3 LEU A 16 -0.778 -2.924 0.730 1.00 0.76 H new ATOM 0 HG LEU A 16 -1.383 -0.861 1.144 1.00 0.50 H new ATOM 0 HD11 LEU A 16 -3.569 0.140 1.181 1.00 0.70 H new ATOM 0 HD12 LEU A 16 -3.164 -0.673 -0.349 1.00 0.70 H new ATOM 0 HD13 LEU A 16 -4.282 -1.445 0.800 1.00 0.70 H new ATOM 0 HD21 LEU A 16 -2.623 -0.593 3.283 1.00 0.52 H new ATOM 0 HD22 LEU A 16 -3.153 -2.288 3.159 1.00 0.52 H new ATOM 0 HD23 LEU A 16 -1.424 -1.907 3.338 1.00 0.52 H new ATOM 316 N GLU A 17 -1.638 -5.645 -0.666 1.00 0.71 N ATOM 317 CA GLU A 17 -0.856 -6.791 -1.117 1.00 0.77 C ATOM 318 C GLU A 17 -1.298 -7.183 -2.541 1.00 0.87 C ATOM 319 O GLU A 17 -0.475 -7.406 -3.429 1.00 0.93 O ATOM 320 CB GLU A 17 -1.016 -7.927 -0.074 1.00 0.71 C ATOM 321 CG GLU A 17 0.175 -8.168 0.860 1.00 0.97 C ATOM 322 CD GLU A 17 0.052 -9.413 1.742 1.00 1.33 C ATOM 323 OE1 GLU A 17 -1.082 -9.914 1.925 1.00 2.34 O ATOM 324 OE2 GLU A 17 1.099 -9.840 2.267 1.00 2.26 O ATOM 0 H GLU A 17 -2.296 -5.886 0.076 1.00 0.71 H new ATOM 0 HA GLU A 17 0.207 -6.560 -1.184 1.00 0.77 H new ATOM 0 HB2 GLU A 17 -1.891 -7.708 0.538 1.00 0.71 H new ATOM 0 HB3 GLU A 17 -1.224 -8.854 -0.608 1.00 0.71 H new ATOM 0 HG2 GLU A 17 1.080 -8.253 0.259 1.00 0.97 H new ATOM 0 HG3 GLU A 17 0.299 -7.295 1.501 1.00 0.97 H new ATOM 331 N LYS A 18 -2.608 -7.212 -2.784 1.00 0.91 N ATOM 332 CA LYS A 18 -3.221 -7.436 -4.084 1.00 0.97 C ATOM 333 C LYS A 18 -2.835 -6.318 -5.053 1.00 0.89 C ATOM 334 O LYS A 18 -2.770 -6.539 -6.267 1.00 0.81 O ATOM 335 CB LYS A 18 -4.742 -7.559 -3.886 1.00 1.09 C ATOM 336 CG LYS A 18 -5.545 -7.662 -5.185 1.00 1.71 C ATOM 337 CD LYS A 18 -6.058 -6.270 -5.599 1.00 2.64 C ATOM 338 CE LYS A 18 -6.222 -6.158 -7.116 1.00 4.03 C ATOM 339 NZ LYS A 18 -4.913 -6.094 -7.798 1.00 5.21 N ATOM 0 H LYS A 18 -3.297 -7.073 -2.045 1.00 0.91 H new ATOM 0 HA LYS A 18 -2.859 -8.362 -4.531 1.00 0.97 H new ATOM 0 HB2 LYS A 18 -4.946 -8.439 -3.277 1.00 1.09 H new ATOM 0 HB3 LYS A 18 -5.094 -6.694 -3.324 1.00 1.09 H new ATOM 0 HG2 LYS A 18 -4.921 -8.079 -5.976 1.00 1.71 H new ATOM 0 HG3 LYS A 18 -6.385 -8.343 -5.050 1.00 1.71 H new ATOM 0 HD2 LYS A 18 -7.014 -6.075 -5.114 1.00 2.64 H new ATOM 0 HD3 LYS A 18 -5.362 -5.507 -5.250 1.00 2.64 H new ATOM 0 HE2 LYS A 18 -6.785 -7.015 -7.487 1.00 4.03 H new ATOM 0 HE3 LYS A 18 -6.802 -5.267 -7.356 1.00 4.03 H new ATOM 0 HZ1 LYS A 18 -4.911 -5.301 -8.471 1.00 5.21 H new ATOM 0 HZ2 LYS A 18 -4.161 -5.952 -7.094 1.00 5.21 H new ATOM 0 HZ3 LYS A 18 -4.744 -6.984 -8.310 1.00 5.21 H new ATOM 353 N GLU A 19 -2.614 -5.110 -4.532 1.00 1.00 N ATOM 354 CA GLU A 19 -2.115 -3.989 -5.298 1.00 0.96 C ATOM 355 C GLU A 19 -0.640 -4.172 -5.616 1.00 0.96 C ATOM 356 O GLU A 19 -0.264 -3.984 -6.764 1.00 1.02 O ATOM 357 CB GLU A 19 -2.350 -2.669 -4.569 1.00 1.09 C ATOM 358 CG GLU A 19 -2.020 -1.518 -5.516 1.00 2.02 C ATOM 359 CD GLU A 19 -2.572 -0.228 -4.959 1.00 2.27 C ATOM 360 OE1 GLU A 19 -2.116 0.161 -3.868 1.00 3.79 O ATOM 361 OE2 GLU A 19 -3.449 0.338 -5.645 1.00 2.40 O ATOM 0 H GLU A 19 -2.782 -4.889 -3.550 1.00 1.00 H new ATOM 0 HA GLU A 19 -2.669 -3.953 -6.236 1.00 0.96 H new ATOM 0 HB2 GLU A 19 -3.386 -2.600 -4.238 1.00 1.09 H new ATOM 0 HB3 GLU A 19 -1.726 -2.614 -3.677 1.00 1.09 H new ATOM 0 HG2 GLU A 19 -0.941 -1.438 -5.644 1.00 2.02 H new ATOM 0 HG3 GLU A 19 -2.445 -1.711 -6.501 1.00 2.02 H new ATOM 368 N PHE A 20 0.192 -4.532 -4.633 1.00 0.96 N ATOM 369 CA PHE A 20 1.628 -4.743 -4.816 1.00 0.99 C ATOM 370 C PHE A 20 1.924 -5.568 -6.067 1.00 0.97 C ATOM 371 O PHE A 20 2.791 -5.213 -6.866 1.00 0.99 O ATOM 372 CB PHE A 20 2.212 -5.450 -3.588 1.00 1.10 C ATOM 373 CG PHE A 20 3.672 -5.855 -3.691 1.00 1.37 C ATOM 374 CD1 PHE A 20 4.632 -4.969 -4.214 1.00 2.10 C ATOM 375 CD2 PHE A 20 4.102 -7.051 -3.083 1.00 2.58 C ATOM 376 CE1 PHE A 20 5.992 -5.140 -3.902 1.00 2.06 C ATOM 377 CE2 PHE A 20 5.464 -7.233 -2.784 1.00 2.73 C ATOM 378 CZ PHE A 20 6.390 -6.225 -3.107 1.00 1.60 C ATOM 0 H PHE A 20 -0.120 -4.687 -3.674 1.00 0.96 H new ATOM 0 HA PHE A 20 2.092 -3.765 -4.939 1.00 0.99 H new ATOM 0 HB2 PHE A 20 2.096 -4.794 -2.725 1.00 1.10 H new ATOM 0 HB3 PHE A 20 1.620 -6.343 -3.391 1.00 1.10 H new ATOM 0 HD1 PHE A 20 4.324 -4.157 -4.856 1.00 2.10 H new ATOM 0 HD2 PHE A 20 3.388 -7.826 -2.847 1.00 2.58 H new ATOM 0 HE1 PHE A 20 6.726 -4.440 -4.272 1.00 2.06 H new ATOM 0 HE2 PHE A 20 5.798 -8.143 -2.308 1.00 2.73 H new ATOM 0 HZ PHE A 20 7.405 -6.286 -2.744 1.00 1.60 H new ATOM 388 N HIS A 21 1.181 -6.663 -6.226 1.00 0.97 N ATOM 389 CA HIS A 21 1.286 -7.542 -7.376 1.00 0.97 C ATOM 390 C HIS A 21 1.050 -6.796 -8.703 1.00 0.94 C ATOM 391 O HIS A 21 1.650 -7.145 -9.716 1.00 1.06 O ATOM 392 CB HIS A 21 0.316 -8.710 -7.163 1.00 0.95 C ATOM 393 CG HIS A 21 0.488 -9.837 -8.146 1.00 2.03 C ATOM 394 ND1 HIS A 21 1.157 -11.015 -7.902 1.00 3.08 N ATOM 395 CD2 HIS A 21 -0.003 -9.893 -9.423 1.00 3.29 C ATOM 396 CE1 HIS A 21 1.069 -11.764 -9.014 1.00 4.09 C ATOM 397 NE2 HIS A 21 0.371 -11.125 -9.967 1.00 4.32 N ATOM 0 H HIS A 21 0.482 -6.963 -5.547 1.00 0.97 H new ATOM 0 HA HIS A 21 2.301 -7.930 -7.459 1.00 0.97 H new ATOM 0 HB2 HIS A 21 0.448 -9.099 -6.153 1.00 0.95 H new ATOM 0 HB3 HIS A 21 -0.706 -8.337 -7.229 1.00 0.95 H new ATOM 0 HD2 HIS A 21 -0.576 -9.124 -9.920 1.00 3.29 H new ATOM 0 HE1 HIS A 21 1.501 -12.747 -9.126 1.00 4.09 H new ATOM 0 HE2 HIS A 21 0.156 -11.470 -10.902 1.00 4.32 H new ATOM 405 N PHE A 22 0.180 -5.780 -8.702 1.00 0.88 N ATOM 406 CA PHE A 22 -0.198 -4.959 -9.831 1.00 0.79 C ATOM 407 C PHE A 22 0.636 -3.661 -9.839 1.00 0.64 C ATOM 408 O PHE A 22 1.605 -3.538 -10.585 1.00 1.17 O ATOM 409 CB PHE A 22 -1.699 -4.652 -9.690 1.00 0.82 C ATOM 410 CG PHE A 22 -2.667 -5.751 -10.103 1.00 1.06 C ATOM 411 CD1 PHE A 22 -2.622 -7.015 -9.486 1.00 2.39 C ATOM 412 CD2 PHE A 22 -3.672 -5.483 -11.053 1.00 1.65 C ATOM 413 CE1 PHE A 22 -3.553 -8.010 -9.830 1.00 2.67 C ATOM 414 CE2 PHE A 22 -4.610 -6.475 -11.391 1.00 1.68 C ATOM 415 CZ PHE A 22 -4.552 -7.739 -10.780 1.00 1.63 C ATOM 0 H PHE A 22 -0.305 -5.500 -7.849 1.00 0.88 H new ATOM 0 HA PHE A 22 -0.009 -5.473 -10.773 1.00 0.79 H new ATOM 0 HB2 PHE A 22 -1.897 -4.399 -8.649 1.00 0.82 H new ATOM 0 HB3 PHE A 22 -1.921 -3.764 -10.282 1.00 0.82 H new ATOM 0 HD1 PHE A 22 -1.866 -7.222 -8.743 1.00 2.39 H new ATOM 0 HD2 PHE A 22 -3.722 -4.512 -11.524 1.00 1.65 H new ATOM 0 HE1 PHE A 22 -3.501 -8.983 -9.364 1.00 2.67 H new ATOM 0 HE2 PHE A 22 -5.377 -6.265 -12.122 1.00 1.68 H new ATOM 0 HZ PHE A 22 -5.273 -8.500 -11.040 1.00 1.63 H new ATOM 425 N ASN A 23 0.245 -2.675 -9.024 1.00 0.74 N ATOM 426 CA ASN A 23 0.917 -1.390 -8.887 1.00 0.90 C ATOM 427 C ASN A 23 1.958 -1.512 -7.778 1.00 0.77 C ATOM 428 O ASN A 23 1.679 -1.271 -6.603 1.00 0.80 O ATOM 429 CB ASN A 23 -0.080 -0.267 -8.556 1.00 1.17 C ATOM 430 CG ASN A 23 -0.783 0.321 -9.777 1.00 1.76 C ATOM 431 OD1 ASN A 23 -2.008 0.357 -9.841 1.00 2.99 O ATOM 432 ND2 ASN A 23 -0.044 0.844 -10.749 1.00 2.55 N ATOM 0 H ASN A 23 -0.576 -2.758 -8.424 1.00 0.74 H new ATOM 0 HA ASN A 23 1.394 -1.131 -9.833 1.00 0.90 H new ATOM 0 HB2 ASN A 23 -0.832 -0.654 -7.868 1.00 1.17 H new ATOM 0 HB3 ASN A 23 0.448 0.531 -8.034 1.00 1.17 H new ATOM 0 HD21 ASN A 23 -0.494 1.279 -11.554 1.00 2.55 H new ATOM 0 HD22 ASN A 23 0.974 0.811 -10.690 1.00 2.55 H new ATOM 439 N ARG A 24 3.183 -1.874 -8.158 1.00 0.79 N ATOM 440 CA ARG A 24 4.279 -1.992 -7.211 1.00 0.83 C ATOM 441 C ARG A 24 4.528 -0.664 -6.487 1.00 1.00 C ATOM 442 O ARG A 24 4.751 -0.658 -5.274 1.00 1.67 O ATOM 443 CB ARG A 24 5.530 -2.510 -7.939 1.00 1.01 C ATOM 444 CG ARG A 24 6.545 -3.127 -6.967 1.00 1.22 C ATOM 445 CD ARG A 24 7.731 -3.745 -7.717 1.00 1.66 C ATOM 446 NE ARG A 24 7.286 -4.906 -8.513 1.00 2.19 N ATOM 447 CZ ARG A 24 7.447 -5.104 -9.833 1.00 3.68 C ATOM 448 NH1 ARG A 24 8.216 -4.287 -10.562 1.00 4.72 N ATOM 449 NH2 ARG A 24 6.824 -6.128 -10.428 1.00 4.92 N ATOM 0 H ARG A 24 3.437 -2.091 -9.122 1.00 0.79 H new ATOM 0 HA ARG A 24 4.016 -2.715 -6.438 1.00 0.83 H new ATOM 0 HB2 ARG A 24 5.237 -3.255 -8.679 1.00 1.01 H new ATOM 0 HB3 ARG A 24 6.000 -1.690 -8.482 1.00 1.01 H new ATOM 0 HG2 ARG A 24 6.906 -2.361 -6.280 1.00 1.22 H new ATOM 0 HG3 ARG A 24 6.055 -3.891 -6.364 1.00 1.22 H new ATOM 0 HD2 ARG A 24 8.185 -3.000 -8.371 1.00 1.66 H new ATOM 0 HD3 ARG A 24 8.497 -4.055 -7.007 1.00 1.66 H new ATOM 0 HE ARG A 24 6.800 -5.643 -8.002 1.00 2.19 H new ATOM 0 HH11 ARG A 24 8.690 -3.501 -10.117 1.00 4.72 H new ATOM 0 HH12 ARG A 24 8.328 -4.450 -11.563 1.00 4.72 H new ATOM 0 HH21 ARG A 24 6.232 -6.752 -9.880 1.00 4.92 H new ATOM 0 HH22 ARG A 24 6.942 -6.284 -11.429 1.00 4.92 H new ATOM 463 N TYR A 25 4.490 0.447 -7.231 1.00 0.72 N ATOM 464 CA TYR A 25 4.626 1.807 -6.720 1.00 0.88 C ATOM 465 C TYR A 25 3.276 2.518 -6.879 1.00 0.68 C ATOM 466 O TYR A 25 2.521 2.184 -7.792 1.00 0.67 O ATOM 467 CB TYR A 25 5.709 2.566 -7.509 1.00 1.18 C ATOM 468 CG TYR A 25 7.022 1.853 -7.805 1.00 1.34 C ATOM 469 CD1 TYR A 25 7.533 0.849 -6.958 1.00 2.49 C ATOM 470 CD2 TYR A 25 7.746 2.217 -8.957 1.00 1.94 C ATOM 471 CE1 TYR A 25 8.710 0.160 -7.307 1.00 2.52 C ATOM 472 CE2 TYR A 25 8.941 1.555 -9.286 1.00 2.18 C ATOM 473 CZ TYR A 25 9.411 0.514 -8.471 1.00 1.74 C ATOM 474 OH TYR A 25 10.575 -0.128 -8.774 1.00 1.96 O ATOM 0 H TYR A 25 4.359 0.418 -8.242 1.00 0.72 H new ATOM 0 HA TYR A 25 4.919 1.781 -5.671 1.00 0.88 H new ATOM 0 HB2 TYR A 25 5.274 2.870 -8.461 1.00 1.18 H new ATOM 0 HB3 TYR A 25 5.943 3.478 -6.959 1.00 1.18 H new ATOM 0 HD1 TYR A 25 7.020 0.608 -6.039 1.00 2.49 H new ATOM 0 HD2 TYR A 25 7.380 3.010 -9.592 1.00 1.94 H new ATOM 0 HE1 TYR A 25 9.074 -0.640 -6.680 1.00 2.52 H new ATOM 0 HE2 TYR A 25 9.497 1.847 -10.165 1.00 2.18 H new ATOM 0 HH TYR A 25 10.938 0.230 -9.611 1.00 1.96 H new ATOM 484 N LEU A 26 2.978 3.488 -6.006 1.00 0.75 N ATOM 485 CA LEU A 26 1.794 4.335 -6.066 1.00 0.73 C ATOM 486 C LEU A 26 2.192 5.778 -6.381 1.00 0.71 C ATOM 487 O LEU A 26 3.294 6.195 -6.026 1.00 0.93 O ATOM 488 CB LEU A 26 1.086 4.323 -4.712 1.00 1.04 C ATOM 489 CG LEU A 26 0.075 3.187 -4.556 1.00 1.30 C ATOM 490 CD1 LEU A 26 -0.317 3.135 -3.083 1.00 1.38 C ATOM 491 CD2 LEU A 26 -1.199 3.456 -5.352 1.00 1.42 C ATOM 0 H LEU A 26 3.580 3.708 -5.212 1.00 0.75 H new ATOM 0 HA LEU A 26 1.135 3.952 -6.846 1.00 0.73 H new ATOM 0 HB2 LEU A 26 1.833 4.243 -3.922 1.00 1.04 H new ATOM 0 HB3 LEU A 26 0.574 5.275 -4.572 1.00 1.04 H new ATOM 0 HG LEU A 26 0.525 2.261 -4.914 1.00 1.30 H new ATOM 0 HD11 LEU A 26 -1.040 2.335 -2.927 1.00 1.38 H new ATOM 0 HD12 LEU A 26 0.569 2.946 -2.477 1.00 1.38 H new ATOM 0 HD13 LEU A 26 -0.761 4.087 -2.791 1.00 1.38 H new ATOM 0 HD21 LEU A 26 -1.894 2.627 -5.217 1.00 1.42 H new ATOM 0 HD22 LEU A 26 -1.661 4.378 -4.999 1.00 1.42 H new ATOM 0 HD23 LEU A 26 -0.953 3.555 -6.409 1.00 1.42 H new ATOM 503 N THR A 27 1.271 6.552 -6.965 1.00 0.70 N ATOM 504 CA THR A 27 1.411 7.983 -7.208 1.00 0.77 C ATOM 505 C THR A 27 0.540 8.775 -6.221 1.00 0.71 C ATOM 506 O THR A 27 -0.284 8.203 -5.508 1.00 0.65 O ATOM 507 CB THR A 27 1.005 8.267 -8.661 1.00 0.92 C ATOM 508 OG1 THR A 27 -0.326 7.835 -8.865 1.00 0.94 O ATOM 509 CG2 THR A 27 1.931 7.540 -9.641 1.00 1.03 C ATOM 0 H THR A 27 0.378 6.182 -7.291 1.00 0.70 H new ATOM 0 HA THR A 27 2.444 8.296 -7.055 1.00 0.77 H new ATOM 0 HB THR A 27 1.085 9.339 -8.841 1.00 0.92 H new ATOM 0 HG1 THR A 27 -0.590 8.016 -9.791 1.00 0.94 H new ATOM 0 HG21 THR A 27 1.622 7.758 -10.663 1.00 1.03 H new ATOM 0 HG22 THR A 27 2.956 7.879 -9.492 1.00 1.03 H new ATOM 0 HG23 THR A 27 1.875 6.466 -9.466 1.00 1.03 H new ATOM 517 N ARG A 28 0.710 10.104 -6.181 1.00 0.84 N ATOM 518 CA ARG A 28 -0.024 10.987 -5.277 1.00 0.85 C ATOM 519 C ARG A 28 -1.541 10.801 -5.437 1.00 0.83 C ATOM 520 O ARG A 28 -2.239 10.575 -4.450 1.00 0.79 O ATOM 521 CB ARG A 28 0.414 12.447 -5.513 1.00 1.05 C ATOM 522 CG ARG A 28 -0.002 13.415 -4.391 1.00 1.20 C ATOM 523 CD ARG A 28 0.987 13.406 -3.215 1.00 2.31 C ATOM 524 NE ARG A 28 0.501 14.230 -2.087 1.00 3.00 N ATOM 525 CZ ARG A 28 -0.453 13.837 -1.225 1.00 3.99 C ATOM 526 NH1 ARG A 28 -1.026 12.651 -1.375 1.00 4.77 N ATOM 527 NH2 ARG A 28 -0.875 14.581 -0.200 1.00 5.19 N ATOM 0 H ARG A 28 1.369 10.597 -6.784 1.00 0.84 H new ATOM 0 HA ARG A 28 0.213 10.726 -4.245 1.00 0.85 H new ATOM 0 HB2 ARG A 28 1.498 12.477 -5.621 1.00 1.05 H new ATOM 0 HB3 ARG A 28 -0.010 12.795 -6.455 1.00 1.05 H new ATOM 0 HG2 ARG A 28 -0.074 14.425 -4.794 1.00 1.20 H new ATOM 0 HG3 ARG A 28 -0.994 13.144 -4.030 1.00 1.20 H new ATOM 0 HD2 ARG A 28 1.142 12.381 -2.877 1.00 2.31 H new ATOM 0 HD3 ARG A 28 1.954 13.781 -3.550 1.00 2.31 H new ATOM 0 HE ARG A 28 0.915 15.153 -1.955 1.00 3.00 H new ATOM 0 HH11 ARG A 28 -0.743 12.041 -2.142 1.00 4.77 H new ATOM 0 HH12 ARG A 28 -1.750 12.348 -0.724 1.00 4.77 H new ATOM 0 HH21 ARG A 28 -0.469 15.503 -0.038 1.00 5.19 H new ATOM 0 HH22 ARG A 28 -1.603 14.228 0.421 1.00 5.19 H new ATOM 541 N ARG A 29 -2.044 10.893 -6.676 1.00 0.93 N ATOM 542 CA ARG A 29 -3.466 10.742 -6.979 1.00 1.02 C ATOM 543 C ARG A 29 -3.971 9.387 -6.475 1.00 0.95 C ATOM 544 O ARG A 29 -4.997 9.312 -5.798 1.00 0.97 O ATOM 545 CB ARG A 29 -3.713 10.896 -8.493 1.00 1.17 C ATOM 546 CG ARG A 29 -5.208 10.926 -8.862 1.00 2.29 C ATOM 547 CD ARG A 29 -5.849 12.309 -8.668 1.00 3.59 C ATOM 548 NE ARG A 29 -5.616 13.168 -9.848 1.00 3.80 N ATOM 549 CZ ARG A 29 -5.247 14.462 -9.872 1.00 4.91 C ATOM 550 NH1 ARG A 29 -5.106 15.158 -8.738 1.00 6.19 N ATOM 551 NH2 ARG A 29 -5.015 15.065 -11.045 1.00 5.34 N ATOM 0 H ARG A 29 -1.469 11.075 -7.498 1.00 0.93 H new ATOM 0 HA ARG A 29 -4.022 11.527 -6.466 1.00 1.02 H new ATOM 0 HB2 ARG A 29 -3.241 11.815 -8.840 1.00 1.17 H new ATOM 0 HB3 ARG A 29 -3.232 10.072 -9.019 1.00 1.17 H new ATOM 0 HG2 ARG A 29 -5.326 10.620 -9.902 1.00 2.29 H new ATOM 0 HG3 ARG A 29 -5.741 10.196 -8.253 1.00 2.29 H new ATOM 0 HD2 ARG A 29 -6.920 12.198 -8.500 1.00 3.59 H new ATOM 0 HD3 ARG A 29 -5.435 12.785 -7.779 1.00 3.59 H new ATOM 0 HE ARG A 29 -5.752 12.725 -10.757 1.00 3.80 H new ATOM 0 HH11 ARG A 29 -5.279 14.708 -7.839 1.00 6.19 H new ATOM 0 HH12 ARG A 29 -4.826 16.138 -8.773 1.00 6.19 H new ATOM 0 HH21 ARG A 29 -5.118 14.544 -11.916 1.00 5.34 H new ATOM 0 HH22 ARG A 29 -4.735 16.046 -11.068 1.00 5.34 H new ATOM 565 N ARG A 30 -3.242 8.317 -6.805 1.00 0.92 N ATOM 566 CA ARG A 30 -3.619 6.985 -6.367 1.00 0.90 C ATOM 567 C ARG A 30 -3.582 6.880 -4.835 1.00 0.79 C ATOM 568 O ARG A 30 -4.416 6.207 -4.236 1.00 0.75 O ATOM 569 CB ARG A 30 -2.779 5.915 -7.065 1.00 0.95 C ATOM 570 CG ARG A 30 -3.120 5.805 -8.565 1.00 1.93 C ATOM 571 CD ARG A 30 -3.268 4.340 -9.006 1.00 2.10 C ATOM 572 NE ARG A 30 -4.320 3.673 -8.215 1.00 2.03 N ATOM 573 CZ ARG A 30 -4.194 2.517 -7.557 1.00 2.04 C ATOM 574 NH1 ARG A 30 -3.306 1.592 -7.904 1.00 2.81 N ATOM 575 NH2 ARG A 30 -4.947 2.295 -6.488 1.00 3.10 N ATOM 0 H ARG A 30 -2.394 8.354 -7.371 1.00 0.92 H new ATOM 0 HA ARG A 30 -4.651 6.800 -6.663 1.00 0.90 H new ATOM 0 HB2 ARG A 30 -1.721 6.151 -6.949 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -2.945 4.951 -6.583 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -4.046 6.342 -8.768 1.00 1.93 H new ATOM 0 HG3 ARG A 30 -2.338 6.285 -9.153 1.00 1.93 H new ATOM 0 HD2 ARG A 30 -3.517 4.295 -10.066 1.00 2.10 H new ATOM 0 HD3 ARG A 30 -2.320 3.817 -8.879 1.00 2.10 H new ATOM 0 HE ARG A 30 -5.227 4.137 -8.166 1.00 2.03 H new ATOM 0 HH11 ARG A 30 -2.688 1.751 -8.700 1.00 2.81 H new ATOM 0 HH12 ARG A 30 -3.242 0.722 -7.375 1.00 2.81 H new ATOM 0 HH21 ARG A 30 -5.613 3.003 -6.177 1.00 3.10 H new ATOM 0 HH22 ARG A 30 -4.861 1.417 -5.977 1.00 3.10 H new ATOM 589 N ARG A 31 -2.656 7.575 -4.169 1.00 0.79 N ATOM 590 CA ARG A 31 -2.717 7.658 -2.719 1.00 0.76 C ATOM 591 C ARG A 31 -3.981 8.383 -2.235 1.00 0.79 C ATOM 592 O ARG A 31 -4.630 7.872 -1.325 1.00 0.81 O ATOM 593 CB ARG A 31 -1.404 8.152 -2.099 1.00 0.71 C ATOM 594 CG ARG A 31 -0.433 6.972 -2.085 1.00 0.88 C ATOM 595 CD ARG A 31 0.950 7.286 -1.518 1.00 1.04 C ATOM 596 NE ARG A 31 1.678 6.018 -1.358 1.00 2.33 N ATOM 597 CZ ARG A 31 2.926 5.720 -1.746 1.00 3.49 C ATOM 598 NH1 ARG A 31 3.732 6.669 -2.233 1.00 3.84 N ATOM 599 NH2 ARG A 31 3.361 4.457 -1.653 1.00 4.98 N ATOM 0 H ARG A 31 -1.878 8.073 -4.601 1.00 0.79 H new ATOM 0 HA ARG A 31 -2.820 6.643 -2.336 1.00 0.76 H new ATOM 0 HB2 ARG A 31 -0.994 8.980 -2.678 1.00 0.71 H new ATOM 0 HB3 ARG A 31 -1.572 8.522 -1.088 1.00 0.71 H new ATOM 0 HG2 ARG A 31 -0.874 6.164 -1.502 1.00 0.88 H new ATOM 0 HG3 ARG A 31 -0.317 6.603 -3.104 1.00 0.88 H new ATOM 0 HD2 ARG A 31 1.492 7.954 -2.187 1.00 1.04 H new ATOM 0 HD3 ARG A 31 0.861 7.797 -0.559 1.00 1.04 H new ATOM 0 HE ARG A 31 1.167 5.268 -0.891 1.00 2.33 H new ATOM 0 HH11 ARG A 31 3.399 7.630 -2.312 1.00 3.84 H new ATOM 0 HH12 ARG A 31 4.680 6.432 -2.526 1.00 3.84 H new ATOM 0 HH21 ARG A 31 2.744 3.731 -1.289 1.00 4.98 H new ATOM 0 HH22 ARG A 31 4.309 4.221 -1.946 1.00 4.98 H new ATOM 613 N ILE A 32 -4.362 9.523 -2.834 1.00 0.83 N ATOM 614 CA ILE A 32 -5.633 10.182 -2.500 1.00 0.89 C ATOM 615 C ILE A 32 -6.786 9.172 -2.554 1.00 0.93 C ATOM 616 O ILE A 32 -7.476 8.976 -1.556 1.00 0.96 O ATOM 617 CB ILE A 32 -5.912 11.448 -3.357 1.00 0.97 C ATOM 618 CG1 ILE A 32 -5.373 12.731 -2.699 1.00 1.27 C ATOM 619 CG2 ILE A 32 -7.417 11.709 -3.563 1.00 1.00 C ATOM 620 CD1 ILE A 32 -3.856 12.755 -2.569 1.00 1.89 C ATOM 0 H ILE A 32 -3.812 10.004 -3.546 1.00 0.83 H new ATOM 0 HA ILE A 32 -5.549 10.549 -1.477 1.00 0.89 H new ATOM 0 HB ILE A 32 -5.412 11.238 -4.303 1.00 0.97 H new ATOM 0 HG12 ILE A 32 -5.693 13.593 -3.285 1.00 1.27 H new ATOM 0 HG13 ILE A 32 -5.816 12.836 -1.709 1.00 1.27 H new ATOM 0 HG21 ILE A 32 -7.551 12.605 -4.168 1.00 1.00 H new ATOM 0 HG22 ILE A 32 -7.868 10.857 -4.071 1.00 1.00 H new ATOM 0 HG23 ILE A 32 -7.898 11.850 -2.595 1.00 1.00 H new ATOM 0 HD11 ILE A 32 -3.546 13.687 -2.097 1.00 1.89 H new ATOM 0 HD12 ILE A 32 -3.530 11.913 -1.958 1.00 1.89 H new ATOM 0 HD13 ILE A 32 -3.405 12.682 -3.559 1.00 1.89 H new ATOM 632 N GLU A 33 -7.026 8.520 -3.696 1.00 1.01 N ATOM 633 CA GLU A 33 -8.158 7.609 -3.772 1.00 1.16 C ATOM 634 C GLU A 33 -8.010 6.438 -2.794 1.00 1.09 C ATOM 635 O GLU A 33 -8.950 6.148 -2.060 1.00 1.28 O ATOM 636 CB GLU A 33 -8.428 7.187 -5.221 1.00 1.39 C ATOM 637 CG GLU A 33 -7.191 6.608 -5.909 1.00 1.43 C ATOM 638 CD GLU A 33 -7.107 5.085 -5.912 1.00 2.94 C ATOM 639 OE1 GLU A 33 -7.927 4.436 -5.234 1.00 4.43 O ATOM 640 OE2 GLU A 33 -6.187 4.580 -6.589 1.00 3.55 O ATOM 0 H GLU A 33 -6.471 8.604 -4.548 1.00 1.01 H new ATOM 0 HA GLU A 33 -9.053 8.138 -3.445 1.00 1.16 H new ATOM 0 HB2 GLU A 33 -9.227 6.446 -5.236 1.00 1.39 H new ATOM 0 HB3 GLU A 33 -8.782 8.049 -5.786 1.00 1.39 H new ATOM 0 HG2 GLU A 33 -7.170 6.960 -6.940 1.00 1.43 H new ATOM 0 HG3 GLU A 33 -6.302 7.005 -5.418 1.00 1.43 H new ATOM 647 N ILE A 34 -6.842 5.792 -2.723 1.00 0.90 N ATOM 648 CA ILE A 34 -6.724 4.533 -1.994 1.00 0.82 C ATOM 649 C ILE A 34 -6.816 4.759 -0.483 1.00 0.63 C ATOM 650 O ILE A 34 -7.384 3.939 0.246 1.00 0.61 O ATOM 651 CB ILE A 34 -5.464 3.772 -2.426 1.00 0.87 C ATOM 652 CG1 ILE A 34 -5.679 2.262 -2.284 1.00 1.02 C ATOM 653 CG2 ILE A 34 -4.228 4.214 -1.638 1.00 1.01 C ATOM 654 CD1 ILE A 34 -4.512 1.527 -2.933 1.00 1.28 C ATOM 0 H ILE A 34 -5.978 6.117 -3.156 1.00 0.90 H new ATOM 0 HA ILE A 34 -7.569 3.894 -2.250 1.00 0.82 H new ATOM 0 HB ILE A 34 -5.282 4.009 -3.474 1.00 0.87 H new ATOM 0 HG12 ILE A 34 -5.755 1.991 -1.231 1.00 1.02 H new ATOM 0 HG13 ILE A 34 -6.617 1.970 -2.757 1.00 1.02 H new ATOM 0 HG21 ILE A 34 -3.359 3.649 -1.977 1.00 1.01 H new ATOM 0 HG22 ILE A 34 -4.055 5.278 -1.800 1.00 1.01 H new ATOM 0 HG23 ILE A 34 -4.389 4.030 -0.576 1.00 1.01 H new ATOM 0 HD11 ILE A 34 -4.660 0.452 -2.835 1.00 1.28 H new ATOM 0 HD12 ILE A 34 -4.458 1.791 -3.989 1.00 1.28 H new ATOM 0 HD13 ILE A 34 -3.583 1.812 -2.440 1.00 1.28 H new ATOM 666 N ALA A 35 -6.313 5.917 -0.033 1.00 0.61 N ATOM 667 CA ALA A 35 -6.556 6.442 1.298 1.00 0.61 C ATOM 668 C ALA A 35 -8.043 6.344 1.620 1.00 0.65 C ATOM 669 O ALA A 35 -8.418 5.761 2.635 1.00 0.75 O ATOM 670 CB ALA A 35 -6.079 7.897 1.367 1.00 0.67 C ATOM 0 H ALA A 35 -5.717 6.518 -0.602 1.00 0.61 H new ATOM 0 HA ALA A 35 -6.003 5.859 2.034 1.00 0.61 H new ATOM 0 HB1 ALA A 35 -6.261 8.293 2.366 1.00 0.67 H new ATOM 0 HB2 ALA A 35 -5.012 7.941 1.148 1.00 0.67 H new ATOM 0 HB3 ALA A 35 -6.624 8.494 0.636 1.00 0.67 H new ATOM 676 N HIS A 36 -8.892 6.871 0.738 1.00 0.68 N ATOM 677 CA HIS A 36 -10.331 6.867 0.951 1.00 0.79 C ATOM 678 C HIS A 36 -10.927 5.471 0.740 1.00 0.87 C ATOM 679 O HIS A 36 -11.874 5.099 1.425 1.00 1.24 O ATOM 680 CB HIS A 36 -10.978 7.934 0.061 1.00 0.92 C ATOM 681 CG HIS A 36 -10.375 9.305 0.264 1.00 1.59 C ATOM 682 ND1 HIS A 36 -9.958 9.835 1.465 1.00 3.38 N ATOM 683 CD2 HIS A 36 -10.036 10.197 -0.717 1.00 1.97 C ATOM 684 CE1 HIS A 36 -9.393 11.028 1.207 1.00 4.21 C ATOM 685 NE2 HIS A 36 -9.424 11.297 -0.107 1.00 3.29 N ATOM 0 H HIS A 36 -8.600 7.308 -0.136 1.00 0.68 H new ATOM 0 HA HIS A 36 -10.545 7.122 1.989 1.00 0.79 H new ATOM 0 HB2 HIS A 36 -10.869 7.645 -0.984 1.00 0.92 H new ATOM 0 HB3 HIS A 36 -12.047 7.977 0.270 1.00 0.92 H new ATOM 0 HD2 HIS A 36 -10.210 10.073 -1.776 1.00 1.97 H new ATOM 0 HE1 HIS A 36 -8.971 11.681 1.957 1.00 4.21 H new ATOM 0 HE2 HIS A 36 -9.072 12.136 -0.569 1.00 3.29 H new ATOM 693 N ALA A 37 -10.377 4.702 -0.203 1.00 0.74 N ATOM 694 CA ALA A 37 -10.870 3.381 -0.566 1.00 0.83 C ATOM 695 C ALA A 37 -10.831 2.423 0.622 1.00 0.86 C ATOM 696 O ALA A 37 -11.825 1.756 0.896 1.00 1.15 O ATOM 697 CB ALA A 37 -10.076 2.816 -1.746 1.00 0.84 C ATOM 0 H ALA A 37 -9.561 4.990 -0.743 1.00 0.74 H new ATOM 0 HA ALA A 37 -11.912 3.487 -0.869 1.00 0.83 H new ATOM 0 HB1 ALA A 37 -10.459 1.828 -2.003 1.00 0.84 H new ATOM 0 HB2 ALA A 37 -10.179 3.479 -2.605 1.00 0.84 H new ATOM 0 HB3 ALA A 37 -9.024 2.737 -1.472 1.00 0.84 H new ATOM 703 N LEU A 38 -9.690 2.343 1.320 1.00 0.71 N ATOM 704 CA LEU A 38 -9.639 1.600 2.573 1.00 0.84 C ATOM 705 C LEU A 38 -10.207 2.482 3.692 1.00 0.95 C ATOM 706 O LEU A 38 -11.370 2.341 4.058 1.00 2.06 O ATOM 707 CB LEU A 38 -8.218 1.085 2.893 1.00 1.13 C ATOM 708 CG LEU A 38 -7.704 -0.139 2.106 1.00 0.92 C ATOM 709 CD1 LEU A 38 -8.799 -1.177 1.837 1.00 1.98 C ATOM 710 CD2 LEU A 38 -6.978 0.219 0.805 1.00 0.90 C ATOM 0 H LEU A 38 -8.810 2.776 1.041 1.00 0.71 H new ATOM 0 HA LEU A 38 -10.253 0.704 2.481 1.00 0.84 H new ATOM 0 HB2 LEU A 38 -7.519 1.906 2.730 1.00 1.13 H new ATOM 0 HB3 LEU A 38 -8.181 0.841 3.955 1.00 1.13 H new ATOM 0 HG LEU A 38 -6.965 -0.589 2.769 1.00 0.92 H new ATOM 0 HD11 LEU A 38 -8.378 -2.014 1.281 1.00 1.98 H new ATOM 0 HD12 LEU A 38 -9.200 -1.536 2.785 1.00 1.98 H new ATOM 0 HD13 LEU A 38 -9.599 -0.720 1.254 1.00 1.98 H new ATOM 0 HD21 LEU A 38 -6.647 -0.694 0.310 1.00 0.90 H new ATOM 0 HD22 LEU A 38 -7.656 0.763 0.148 1.00 0.90 H new ATOM 0 HD23 LEU A 38 -6.113 0.843 1.031 1.00 0.90 H new ATOM 722 N CYS A 39 -9.360 3.363 4.234 1.00 0.95 N ATOM 723 CA CYS A 39 -9.604 4.363 5.286 1.00 0.84 C ATOM 724 C CYS A 39 -8.243 4.844 5.822 1.00 0.73 C ATOM 725 O CYS A 39 -8.071 5.101 7.012 1.00 1.00 O ATOM 726 CB CYS A 39 -10.522 3.838 6.421 1.00 1.19 C ATOM 727 SG CYS A 39 -12.068 4.781 6.443 1.00 2.25 S ATOM 0 H CYS A 39 -8.391 3.400 3.918 1.00 0.95 H new ATOM 0 HA CYS A 39 -10.148 5.202 4.852 1.00 0.84 H new ATOM 0 HB2 CYS A 39 -10.733 2.779 6.271 1.00 1.19 H new ATOM 0 HB3 CYS A 39 -10.016 3.929 7.382 1.00 1.19 H new ATOM 0 HG CYS A 39 -12.834 4.336 7.394 1.00 2.25 H new ATOM 733 N LEU A 40 -7.235 4.896 4.944 1.00 0.53 N ATOM 734 CA LEU A 40 -5.836 5.111 5.272 1.00 0.53 C ATOM 735 C LEU A 40 -5.455 6.543 4.881 1.00 0.53 C ATOM 736 O LEU A 40 -6.319 7.341 4.524 1.00 0.63 O ATOM 737 CB LEU A 40 -5.027 4.015 4.548 1.00 0.57 C ATOM 738 CG LEU A 40 -4.906 2.706 5.358 1.00 0.62 C ATOM 739 CD1 LEU A 40 -6.186 2.274 6.076 1.00 0.94 C ATOM 740 CD2 LEU A 40 -4.402 1.572 4.467 1.00 0.77 C ATOM 0 H LEU A 40 -7.388 4.783 3.942 1.00 0.53 H new ATOM 0 HA LEU A 40 -5.623 5.026 6.338 1.00 0.53 H new ATOM 0 HB2 LEU A 40 -5.499 3.798 3.590 1.00 0.57 H new ATOM 0 HB3 LEU A 40 -4.028 4.394 4.332 1.00 0.57 H new ATOM 0 HG LEU A 40 -4.184 2.924 6.145 1.00 0.62 H new ATOM 0 HD11 LEU A 40 -6.004 1.346 6.617 1.00 0.94 H new ATOM 0 HD12 LEU A 40 -6.489 3.050 6.778 1.00 0.94 H new ATOM 0 HD13 LEU A 40 -6.979 2.118 5.344 1.00 0.94 H new ATOM 0 HD21 LEU A 40 -4.322 0.657 5.053 1.00 0.77 H new ATOM 0 HD22 LEU A 40 -5.101 1.417 3.645 1.00 0.77 H new ATOM 0 HD23 LEU A 40 -3.422 1.832 4.066 1.00 0.77 H new ATOM 752 N THR A 41 -4.170 6.884 4.971 1.00 0.66 N ATOM 753 CA THR A 41 -3.621 8.185 4.620 1.00 0.72 C ATOM 754 C THR A 41 -2.341 7.946 3.823 1.00 0.69 C ATOM 755 O THR A 41 -1.751 6.867 3.904 1.00 0.73 O ATOM 756 CB THR A 41 -3.368 9.009 5.893 1.00 0.86 C ATOM 757 OG1 THR A 41 -2.840 8.189 6.923 1.00 0.99 O ATOM 758 CG2 THR A 41 -4.667 9.643 6.394 1.00 1.17 C ATOM 0 H THR A 41 -3.459 6.233 5.304 1.00 0.66 H new ATOM 0 HA THR A 41 -4.319 8.759 4.010 1.00 0.72 H new ATOM 0 HB THR A 41 -2.651 9.791 5.641 1.00 0.86 H new ATOM 0 HG1 THR A 41 -2.684 8.731 7.725 1.00 0.99 H new ATOM 0 HG21 THR A 41 -4.465 10.222 7.296 1.00 1.17 H new ATOM 0 HG22 THR A 41 -5.072 10.300 5.624 1.00 1.17 H new ATOM 0 HG23 THR A 41 -5.391 8.860 6.620 1.00 1.17 H new ATOM 766 N GLU A 42 -1.903 8.933 3.038 1.00 0.74 N ATOM 767 CA GLU A 42 -0.853 8.735 2.046 1.00 0.83 C ATOM 768 C GLU A 42 0.480 8.448 2.731 1.00 0.86 C ATOM 769 O GLU A 42 1.239 7.591 2.280 1.00 0.84 O ATOM 770 CB GLU A 42 -0.760 9.953 1.117 1.00 1.23 C ATOM 771 CG GLU A 42 -2.161 10.406 0.669 1.00 2.31 C ATOM 772 CD GLU A 42 -2.552 11.651 1.445 1.00 3.19 C ATOM 773 OE1 GLU A 42 -2.817 11.479 2.653 1.00 4.48 O ATOM 774 OE2 GLU A 42 -2.454 12.740 0.827 1.00 3.57 O ATOM 0 H GLU A 42 -2.266 9.885 3.074 1.00 0.74 H new ATOM 0 HA GLU A 42 -1.103 7.869 1.434 1.00 0.83 H new ATOM 0 HB2 GLU A 42 -0.255 10.771 1.631 1.00 1.23 H new ATOM 0 HB3 GLU A 42 -0.156 9.705 0.244 1.00 1.23 H new ATOM 0 HG2 GLU A 42 -2.165 10.613 -0.401 1.00 2.31 H new ATOM 0 HG3 GLU A 42 -2.887 9.611 0.843 1.00 2.31 H new ATOM 781 N ARG A 43 0.729 9.136 3.852 1.00 0.96 N ATOM 782 CA ARG A 43 1.836 8.850 4.759 1.00 0.96 C ATOM 783 C ARG A 43 1.847 7.356 5.074 1.00 0.91 C ATOM 784 O ARG A 43 2.883 6.697 5.055 1.00 0.89 O ATOM 785 CB ARG A 43 1.643 9.702 6.029 1.00 1.03 C ATOM 786 CG ARG A 43 2.662 9.478 7.164 1.00 1.82 C ATOM 787 CD ARG A 43 2.258 8.360 8.143 1.00 2.61 C ATOM 788 NE ARG A 43 3.090 8.360 9.361 1.00 3.40 N ATOM 789 CZ ARG A 43 2.866 9.084 10.474 1.00 3.68 C ATOM 790 NH1 ARG A 43 1.883 9.991 10.499 1.00 3.76 N ATOM 791 NH2 ARG A 43 3.624 8.900 11.561 1.00 4.45 N ATOM 0 H ARG A 43 0.153 9.921 4.156 1.00 0.96 H new ATOM 0 HA ARG A 43 2.797 9.102 4.311 1.00 0.96 H new ATOM 0 HB2 ARG A 43 1.675 10.753 5.744 1.00 1.03 H new ATOM 0 HB3 ARG A 43 0.645 9.508 6.422 1.00 1.03 H new ATOM 0 HG2 ARG A 43 3.631 9.235 6.728 1.00 1.82 H new ATOM 0 HG3 ARG A 43 2.786 10.408 7.719 1.00 1.82 H new ATOM 0 HD2 ARG A 43 1.211 8.483 8.420 1.00 2.61 H new ATOM 0 HD3 ARG A 43 2.345 7.394 7.645 1.00 2.61 H new ATOM 0 HE ARG A 43 3.911 7.755 9.360 1.00 3.40 H new ATOM 0 HH11 ARG A 43 1.301 10.135 9.674 1.00 3.76 H new ATOM 0 HH12 ARG A 43 1.715 10.538 11.343 1.00 3.76 H new ATOM 0 HH21 ARG A 43 4.375 8.209 11.548 1.00 4.45 H new ATOM 0 HH22 ARG A 43 3.451 9.450 12.402 1.00 4.45 H new ATOM 805 N GLN A 44 0.669 6.830 5.386 1.00 0.91 N ATOM 806 CA GLN A 44 0.494 5.499 5.923 1.00 0.86 C ATOM 807 C GLN A 44 0.634 4.480 4.793 1.00 0.73 C ATOM 808 O GLN A 44 1.270 3.441 4.978 1.00 0.68 O ATOM 809 CB GLN A 44 -0.823 5.508 6.712 1.00 1.11 C ATOM 810 CG GLN A 44 -1.694 4.255 6.688 1.00 1.04 C ATOM 811 CD GLN A 44 -2.817 4.374 7.723 1.00 1.78 C ATOM 812 OE1 GLN A 44 -3.115 3.416 8.427 1.00 2.62 O ATOM 813 NE2 GLN A 44 -3.450 5.542 7.842 1.00 3.06 N ATOM 0 H GLN A 44 -0.209 7.335 5.267 1.00 0.91 H new ATOM 0 HA GLN A 44 1.261 5.190 6.633 1.00 0.86 H new ATOM 0 HB2 GLN A 44 -0.584 5.726 7.753 1.00 1.11 H new ATOM 0 HB3 GLN A 44 -1.425 6.338 6.342 1.00 1.11 H new ATOM 0 HG2 GLN A 44 -2.119 4.117 5.694 1.00 1.04 H new ATOM 0 HG3 GLN A 44 -1.086 3.376 6.900 1.00 1.04 H new ATOM 0 HE21 GLN A 44 -3.187 6.327 7.247 1.00 3.06 H new ATOM 0 HE22 GLN A 44 -4.197 5.650 8.528 1.00 3.06 H new ATOM 822 N ILE A 45 0.111 4.789 3.598 1.00 0.71 N ATOM 823 CA ILE A 45 0.242 3.854 2.490 1.00 0.54 C ATOM 824 C ILE A 45 1.719 3.860 2.102 1.00 0.56 C ATOM 825 O ILE A 45 2.276 2.813 1.791 1.00 0.58 O ATOM 826 CB ILE A 45 -0.689 4.194 1.312 1.00 0.62 C ATOM 827 CG1 ILE A 45 -2.192 4.085 1.635 1.00 0.70 C ATOM 828 CG2 ILE A 45 -0.412 3.288 0.114 1.00 0.77 C ATOM 829 CD1 ILE A 45 -2.850 2.709 1.618 1.00 1.38 C ATOM 0 H ILE A 45 -0.390 5.652 3.384 1.00 0.71 H new ATOM 0 HA ILE A 45 -0.072 2.854 2.788 1.00 0.54 H new ATOM 0 HB ILE A 45 -0.466 5.237 1.088 1.00 0.62 H new ATOM 0 HG12 ILE A 45 -2.349 4.513 2.625 1.00 0.70 H new ATOM 0 HG13 ILE A 45 -2.728 4.716 0.926 1.00 0.70 H new ATOM 0 HG21 ILE A 45 -1.084 3.550 -0.703 1.00 0.77 H new ATOM 0 HG22 ILE A 45 0.621 3.418 -0.209 1.00 0.77 H new ATOM 0 HG23 ILE A 45 -0.575 2.249 0.399 1.00 0.77 H new ATOM 0 HD11 ILE A 45 -3.907 2.808 1.866 1.00 1.38 H new ATOM 0 HD12 ILE A 45 -2.750 2.270 0.625 1.00 1.38 H new ATOM 0 HD13 ILE A 45 -2.364 2.064 2.350 1.00 1.38 H new ATOM 841 N LYS A 46 2.372 5.028 2.149 1.00 0.61 N ATOM 842 CA LYS A 46 3.810 5.111 1.969 1.00 0.62 C ATOM 843 C LYS A 46 4.541 4.221 2.975 1.00 0.62 C ATOM 844 O LYS A 46 5.374 3.436 2.539 1.00 0.64 O ATOM 845 CB LYS A 46 4.308 6.563 1.975 1.00 0.76 C ATOM 846 CG LYS A 46 5.775 6.606 1.521 1.00 0.92 C ATOM 847 CD LYS A 46 6.312 8.041 1.467 1.00 1.78 C ATOM 848 CE LYS A 46 7.728 8.030 0.868 1.00 2.46 C ATOM 849 NZ LYS A 46 8.348 9.373 0.837 1.00 3.62 N ATOM 0 H LYS A 46 1.917 5.926 2.311 1.00 0.61 H new ATOM 0 HA LYS A 46 4.047 4.724 0.978 1.00 0.62 H new ATOM 0 HB2 LYS A 46 3.693 7.172 1.312 1.00 0.76 H new ATOM 0 HB3 LYS A 46 4.214 6.986 2.975 1.00 0.76 H new ATOM 0 HG2 LYS A 46 6.385 6.015 2.205 1.00 0.92 H new ATOM 0 HG3 LYS A 46 5.864 6.147 0.536 1.00 0.92 H new ATOM 0 HD2 LYS A 46 5.654 8.666 0.863 1.00 1.78 H new ATOM 0 HD3 LYS A 46 6.331 8.473 2.468 1.00 1.78 H new ATOM 0 HE2 LYS A 46 8.358 7.357 1.450 1.00 2.46 H new ATOM 0 HE3 LYS A 46 7.686 7.631 -0.145 1.00 2.46 H new ATOM 0 HZ1 LYS A 46 9.300 9.306 0.424 1.00 3.62 H new ATOM 0 HZ2 LYS A 46 7.764 10.012 0.260 1.00 3.62 H new ATOM 0 HZ3 LYS A 46 8.416 9.746 1.805 1.00 3.62 H new ATOM 863 N ILE A 47 4.256 4.310 4.280 1.00 0.66 N ATOM 864 CA ILE A 47 4.885 3.424 5.266 1.00 0.69 C ATOM 865 C ILE A 47 4.720 1.957 4.846 1.00 0.65 C ATOM 866 O ILE A 47 5.716 1.252 4.673 1.00 0.74 O ATOM 867 CB ILE A 47 4.346 3.689 6.689 1.00 0.71 C ATOM 868 CG1 ILE A 47 4.828 5.039 7.257 1.00 1.01 C ATOM 869 CG2 ILE A 47 4.701 2.555 7.665 1.00 0.76 C ATOM 870 CD1 ILE A 47 6.300 5.067 7.690 1.00 1.38 C ATOM 0 H ILE A 47 3.598 4.982 4.675 1.00 0.66 H new ATOM 0 HA ILE A 47 5.953 3.642 5.295 1.00 0.69 H new ATOM 0 HB ILE A 47 3.261 3.730 6.590 1.00 0.71 H new ATOM 0 HG12 ILE A 47 4.671 5.811 6.504 1.00 1.01 H new ATOM 0 HG13 ILE A 47 4.207 5.299 8.114 1.00 1.01 H new ATOM 0 HG21 ILE A 47 4.301 2.786 8.652 1.00 0.76 H new ATOM 0 HG22 ILE A 47 4.269 1.620 7.308 1.00 0.76 H new ATOM 0 HG23 ILE A 47 5.785 2.454 7.727 1.00 0.76 H new ATOM 0 HD11 ILE A 47 6.547 6.056 8.076 1.00 1.38 H new ATOM 0 HD12 ILE A 47 6.464 4.322 8.469 1.00 1.38 H new ATOM 0 HD13 ILE A 47 6.936 4.842 6.833 1.00 1.38 H new ATOM 882 N TRP A 48 3.479 1.496 4.659 1.00 0.56 N ATOM 883 CA TRP A 48 3.241 0.088 4.357 1.00 0.53 C ATOM 884 C TRP A 48 3.967 -0.312 3.057 1.00 0.54 C ATOM 885 O TRP A 48 4.720 -1.285 3.047 1.00 0.60 O ATOM 886 CB TRP A 48 1.733 -0.203 4.351 1.00 0.53 C ATOM 887 CG TRP A 48 1.318 -1.648 4.279 1.00 0.50 C ATOM 888 CD1 TRP A 48 0.826 -2.393 5.295 1.00 0.60 C ATOM 889 CD2 TRP A 48 1.281 -2.513 3.110 1.00 0.47 C ATOM 890 NE1 TRP A 48 0.450 -3.638 4.819 1.00 0.59 N ATOM 891 CE2 TRP A 48 0.712 -3.776 3.474 1.00 0.48 C ATOM 892 CE3 TRP A 48 1.582 -2.309 1.749 1.00 0.58 C ATOM 893 CZ2 TRP A 48 0.474 -4.796 2.529 1.00 0.49 C ATOM 894 CZ3 TRP A 48 1.382 -3.333 0.818 1.00 0.60 C ATOM 895 CH2 TRP A 48 0.904 -4.579 1.221 1.00 0.56 C ATOM 0 H TRP A 48 2.638 2.070 4.711 1.00 0.56 H new ATOM 0 HA TRP A 48 3.666 -0.542 5.139 1.00 0.53 H new ATOM 0 HB2 TRP A 48 1.301 0.229 5.253 1.00 0.53 H new ATOM 0 HB3 TRP A 48 1.290 0.320 3.503 1.00 0.53 H new ATOM 0 HD1 TRP A 48 0.740 -2.067 6.321 1.00 0.60 H new ATOM 0 HE1 TRP A 48 0.029 -4.366 5.396 1.00 0.59 H new ATOM 0 HE3 TRP A 48 1.970 -1.355 1.422 1.00 0.58 H new ATOM 0 HZ2 TRP A 48 -0.024 -5.713 2.809 1.00 0.49 H new ATOM 0 HZ3 TRP A 48 1.600 -3.157 -0.225 1.00 0.60 H new ATOM 0 HH2 TRP A 48 0.866 -5.389 0.508 1.00 0.56 H new ATOM 906 N PHE A 49 3.828 0.484 1.986 1.00 0.52 N ATOM 907 CA PHE A 49 4.572 0.307 0.734 1.00 0.58 C ATOM 908 C PHE A 49 6.086 0.312 0.971 1.00 0.63 C ATOM 909 O PHE A 49 6.798 -0.414 0.280 1.00 0.74 O ATOM 910 CB PHE A 49 4.228 1.399 -0.298 1.00 0.63 C ATOM 911 CG PHE A 49 3.043 1.105 -1.209 1.00 0.70 C ATOM 912 CD1 PHE A 49 1.803 0.746 -0.648 1.00 0.60 C ATOM 913 CD2 PHE A 49 3.213 1.079 -2.607 1.00 0.94 C ATOM 914 CE1 PHE A 49 0.759 0.296 -1.470 1.00 0.72 C ATOM 915 CE2 PHE A 49 2.155 0.666 -3.433 1.00 1.05 C ATOM 916 CZ PHE A 49 0.940 0.246 -2.862 1.00 0.93 C ATOM 0 H PHE A 49 3.188 1.278 1.967 1.00 0.52 H new ATOM 0 HA PHE A 49 4.272 -0.664 0.339 1.00 0.58 H new ATOM 0 HB2 PHE A 49 4.028 2.327 0.237 1.00 0.63 H new ATOM 0 HB3 PHE A 49 5.106 1.573 -0.921 1.00 0.63 H new ATOM 0 HD1 PHE A 49 1.655 0.817 0.419 1.00 0.60 H new ATOM 0 HD2 PHE A 49 4.155 1.376 -3.043 1.00 0.94 H new ATOM 0 HE1 PHE A 49 -0.180 -0.011 -1.034 1.00 0.72 H new ATOM 0 HE2 PHE A 49 2.274 0.671 -4.506 1.00 1.05 H new ATOM 0 HZ PHE A 49 0.144 -0.116 -3.496 1.00 0.93 H new ATOM 926 N GLN A 50 6.594 1.126 1.899 1.00 0.71 N ATOM 927 CA GLN A 50 8.016 1.182 2.186 1.00 0.78 C ATOM 928 C GLN A 50 8.459 -0.189 2.687 1.00 0.77 C ATOM 929 O GLN A 50 9.284 -0.839 2.040 1.00 0.78 O ATOM 930 CB GLN A 50 8.348 2.292 3.202 1.00 0.85 C ATOM 931 CG GLN A 50 9.859 2.539 3.330 1.00 0.81 C ATOM 932 CD GLN A 50 10.375 3.489 2.251 1.00 2.29 C ATOM 933 OE1 GLN A 50 10.516 3.112 1.091 1.00 3.37 O ATOM 934 NE2 GLN A 50 10.654 4.735 2.624 1.00 3.18 N ATOM 0 H GLN A 50 6.029 1.759 2.466 1.00 0.71 H new ATOM 0 HA GLN A 50 8.562 1.432 1.276 1.00 0.78 H new ATOM 0 HB2 GLN A 50 7.856 3.216 2.899 1.00 0.85 H new ATOM 0 HB3 GLN A 50 7.943 2.021 4.177 1.00 0.85 H new ATOM 0 HG2 GLN A 50 10.077 2.955 4.314 1.00 0.81 H new ATOM 0 HG3 GLN A 50 10.389 1.589 3.261 1.00 0.81 H new ATOM 0 HE21 GLN A 50 10.526 5.017 3.596 1.00 3.18 H new ATOM 0 HE22 GLN A 50 10.996 5.408 1.938 1.00 3.18 H new ATOM 943 N ASN A 51 7.912 -0.642 3.823 1.00 0.82 N ATOM 944 CA ASN A 51 8.412 -1.885 4.408 1.00 0.97 C ATOM 945 C ASN A 51 8.153 -3.054 3.463 1.00 0.90 C ATOM 946 O ASN A 51 9.033 -3.889 3.271 1.00 0.98 O ATOM 947 CB ASN A 51 7.872 -2.127 5.828 1.00 1.16 C ATOM 948 CG ASN A 51 6.349 -2.176 5.931 1.00 1.57 C ATOM 949 OD1 ASN A 51 5.734 -1.233 6.411 1.00 3.02 O ATOM 950 ND2 ASN A 51 5.721 -3.272 5.517 1.00 2.84 N ATOM 0 H ASN A 51 7.156 -0.187 4.334 1.00 0.82 H new ATOM 0 HA ASN A 51 9.491 -1.793 4.529 1.00 0.97 H new ATOM 0 HB2 ASN A 51 8.278 -3.067 6.201 1.00 1.16 H new ATOM 0 HB3 ASN A 51 8.242 -1.338 6.482 1.00 1.16 H new ATOM 0 HD21 ASN A 51 4.706 -3.339 5.596 1.00 2.84 H new ATOM 0 HD22 ASN A 51 6.254 -4.046 5.120 1.00 2.84 H new ATOM 957 N ARG A 52 6.981 -3.082 2.827 1.00 0.81 N ATOM 958 CA ARG A 52 6.602 -4.052 1.838 1.00 0.81 C ATOM 959 C ARG A 52 7.602 -4.197 0.673 1.00 0.86 C ATOM 960 O ARG A 52 7.650 -5.257 0.052 1.00 1.43 O ATOM 961 CB ARG A 52 5.200 -3.648 1.423 1.00 0.90 C ATOM 962 CG ARG A 52 4.617 -4.693 0.511 1.00 1.01 C ATOM 963 CD ARG A 52 4.789 -4.235 -0.924 1.00 2.46 C ATOM 964 NE ARG A 52 3.829 -3.177 -1.156 1.00 3.55 N ATOM 965 CZ ARG A 52 3.629 -2.506 -2.295 1.00 5.26 C ATOM 966 NH1 ARG A 52 4.680 -2.137 -3.026 1.00 6.52 N ATOM 967 NH2 ARG A 52 2.390 -2.234 -2.702 1.00 6.18 N ATOM 0 H ARG A 52 6.250 -2.394 3.005 1.00 0.81 H new ATOM 0 HA ARG A 52 6.616 -5.063 2.244 1.00 0.81 H new ATOM 0 HB2 ARG A 52 4.570 -3.529 2.305 1.00 0.90 H new ATOM 0 HB3 ARG A 52 5.225 -2.683 0.917 1.00 0.90 H new ATOM 0 HG2 ARG A 52 5.116 -5.650 0.665 1.00 1.01 H new ATOM 0 HG3 ARG A 52 3.561 -4.844 0.736 1.00 1.01 H new ATOM 0 HD2 ARG A 52 5.804 -3.877 -1.094 1.00 2.46 H new ATOM 0 HD3 ARG A 52 4.623 -5.062 -1.614 1.00 2.46 H new ATOM 0 HE ARG A 52 3.241 -2.915 -0.365 1.00 3.55 H new ATOM 0 HH11 ARG A 52 5.624 -2.367 -2.715 1.00 6.52 H new ATOM 0 HH12 ARG A 52 4.541 -1.625 -3.897 1.00 6.52 H new ATOM 0 HH21 ARG A 52 1.592 -2.538 -2.144 1.00 6.18 H new ATOM 0 HH22 ARG A 52 2.240 -1.722 -3.571 1.00 6.18 H new ATOM 981 N ARG A 53 8.356 -3.149 0.312 1.00 0.89 N ATOM 982 CA ARG A 53 9.267 -3.212 -0.837 1.00 0.82 C ATOM 983 C ARG A 53 10.617 -3.847 -0.485 1.00 0.59 C ATOM 984 O ARG A 53 11.245 -4.477 -1.344 1.00 0.51 O ATOM 985 CB ARG A 53 9.423 -1.825 -1.474 1.00 1.12 C ATOM 986 CG ARG A 53 8.176 -1.519 -2.317 1.00 1.45 C ATOM 987 CD ARG A 53 8.072 -0.043 -2.726 1.00 2.25 C ATOM 988 NE ARG A 53 9.035 0.310 -3.786 1.00 2.58 N ATOM 989 CZ ARG A 53 10.226 0.917 -3.636 1.00 3.13 C ATOM 990 NH1 ARG A 53 10.682 1.237 -2.421 1.00 3.94 N ATOM 991 NH2 ARG A 53 10.960 1.200 -4.719 1.00 4.19 N ATOM 0 H ARG A 53 8.353 -2.252 0.797 1.00 0.89 H new ATOM 0 HA ARG A 53 8.818 -3.873 -1.578 1.00 0.82 H new ATOM 0 HB2 ARG A 53 9.550 -1.068 -0.701 1.00 1.12 H new ATOM 0 HB3 ARG A 53 10.316 -1.796 -2.098 1.00 1.12 H new ATOM 0 HG2 ARG A 53 8.190 -2.138 -3.214 1.00 1.45 H new ATOM 0 HG3 ARG A 53 7.286 -1.797 -1.752 1.00 1.45 H new ATOM 0 HD2 ARG A 53 7.060 0.166 -3.073 1.00 2.25 H new ATOM 0 HD3 ARG A 53 8.247 0.587 -1.854 1.00 2.25 H new ATOM 0 HE ARG A 53 8.768 0.067 -4.740 1.00 2.58 H new ATOM 0 HH11 ARG A 53 10.125 1.021 -1.594 1.00 3.94 H new ATOM 0 HH12 ARG A 53 11.587 1.697 -2.321 1.00 3.94 H new ATOM 0 HH21 ARG A 53 10.615 0.956 -5.647 1.00 4.19 H new ATOM 0 HH22 ARG A 53 11.864 1.660 -4.616 1.00 4.19 H new ATOM 1005 N MET A 54 11.081 -3.720 0.762 1.00 0.67 N ATOM 1006 CA MET A 54 12.101 -4.594 1.270 1.00 0.64 C ATOM 1007 C MET A 54 11.442 -5.981 1.339 1.00 0.63 C ATOM 1008 O MET A 54 10.235 -6.065 1.541 1.00 0.89 O ATOM 1009 CB MET A 54 12.484 -3.964 2.610 1.00 0.90 C ATOM 1010 CG MET A 54 12.666 -4.925 3.764 1.00 0.98 C ATOM 1011 SD MET A 54 14.320 -5.652 3.957 1.00 2.37 S ATOM 1012 CE MET A 54 14.761 -5.043 5.599 1.00 2.83 C ATOM 0 H MET A 54 10.756 -3.016 1.425 1.00 0.67 H new ATOM 0 HA MET A 54 13.014 -4.715 0.687 1.00 0.64 H new ATOM 0 HB2 MET A 54 13.412 -3.408 2.476 1.00 0.90 H new ATOM 0 HB3 MET A 54 11.715 -3.241 2.882 1.00 0.90 H new ATOM 0 HG2 MET A 54 12.413 -4.403 4.687 1.00 0.98 H new ATOM 0 HG3 MET A 54 11.947 -5.737 3.649 1.00 0.98 H new ATOM 0 HE1 MET A 54 15.754 -5.403 5.866 1.00 2.83 H new ATOM 0 HE2 MET A 54 14.759 -3.953 5.595 1.00 2.83 H new ATOM 0 HE3 MET A 54 14.036 -5.405 6.328 1.00 2.83 H new ATOM 1022 N LYS A 55 12.213 -7.048 1.102 1.00 0.89 N ATOM 1023 CA LYS A 55 11.730 -8.399 0.799 1.00 1.28 C ATOM 1024 C LYS A 55 11.508 -8.570 -0.715 1.00 1.23 C ATOM 1025 O LYS A 55 11.402 -9.697 -1.186 1.00 1.61 O ATOM 1026 CB LYS A 55 10.483 -8.785 1.620 1.00 1.66 C ATOM 1027 CG LYS A 55 10.306 -10.298 1.833 1.00 2.14 C ATOM 1028 CD LYS A 55 11.059 -10.841 3.058 1.00 2.83 C ATOM 1029 CE LYS A 55 10.291 -10.786 4.385 1.00 3.92 C ATOM 1030 NZ LYS A 55 10.071 -9.407 4.857 1.00 5.29 N ATOM 0 H LYS A 55 13.231 -6.991 1.117 1.00 0.89 H new ATOM 0 HA LYS A 55 12.509 -9.098 1.104 1.00 1.28 H new ATOM 0 HB2 LYS A 55 10.539 -8.297 2.593 1.00 1.66 H new ATOM 0 HB3 LYS A 55 9.597 -8.395 1.118 1.00 1.66 H new ATOM 0 HG2 LYS A 55 9.244 -10.519 1.943 1.00 2.14 H new ATOM 0 HG3 LYS A 55 10.651 -10.824 0.943 1.00 2.14 H new ATOM 0 HD2 LYS A 55 11.337 -11.877 2.862 1.00 2.83 H new ATOM 0 HD3 LYS A 55 11.986 -10.279 3.171 1.00 2.83 H new ATOM 0 HE2 LYS A 55 9.328 -11.282 4.264 1.00 3.92 H new ATOM 0 HE3 LYS A 55 10.843 -11.342 5.143 1.00 3.92 H new ATOM 0 HZ1 LYS A 55 9.735 -9.426 5.841 1.00 5.29 H new ATOM 0 HZ2 LYS A 55 10.964 -8.876 4.806 1.00 5.29 H new ATOM 0 HZ3 LYS A 55 9.359 -8.944 4.257 1.00 5.29 H new ATOM 1044 N TRP A 56 11.473 -7.475 -1.493 1.00 0.96 N ATOM 1045 CA TRP A 56 11.470 -7.532 -2.951 1.00 1.03 C ATOM 1046 C TRP A 56 12.873 -7.127 -3.422 1.00 1.12 C ATOM 1047 O TRP A 56 13.702 -7.978 -3.755 1.00 1.54 O ATOM 1048 CB TRP A 56 10.316 -6.663 -3.488 1.00 0.93 C ATOM 1049 CG TRP A 56 9.711 -7.079 -4.793 1.00 1.31 C ATOM 1050 CD1 TRP A 56 8.621 -7.860 -4.951 1.00 1.89 C ATOM 1051 CD2 TRP A 56 10.171 -6.778 -6.140 1.00 1.50 C ATOM 1052 NE1 TRP A 56 8.364 -8.045 -6.294 1.00 2.19 N ATOM 1053 CE2 TRP A 56 9.302 -7.407 -7.077 1.00 1.97 C ATOM 1054 CE3 TRP A 56 11.262 -6.060 -6.654 1.00 1.75 C ATOM 1055 CZ2 TRP A 56 9.503 -7.312 -8.462 1.00 2.36 C ATOM 1056 CZ3 TRP A 56 11.473 -5.947 -8.040 1.00 2.32 C ATOM 1057 CH2 TRP A 56 10.582 -6.553 -8.945 1.00 2.51 C ATOM 0 H TRP A 56 11.446 -6.526 -1.120 1.00 0.96 H new ATOM 0 HA TRP A 56 11.277 -8.529 -3.347 1.00 1.03 H new ATOM 0 HB2 TRP A 56 9.526 -6.645 -2.737 1.00 0.93 H new ATOM 0 HB3 TRP A 56 10.680 -5.641 -3.592 1.00 0.93 H new ATOM 0 HD1 TRP A 56 8.036 -8.278 -4.145 1.00 1.89 H new ATOM 0 HE1 TRP A 56 7.580 -8.585 -6.661 1.00 2.19 H new ATOM 0 HE3 TRP A 56 11.952 -5.585 -5.972 1.00 1.75 H new ATOM 0 HZ2 TRP A 56 8.837 -7.815 -9.148 1.00 2.36 H new ATOM 0 HZ3 TRP A 56 12.322 -5.393 -8.411 1.00 2.32 H new ATOM 0 HH2 TRP A 56 10.727 -6.435 -10.009 1.00 2.51 H new