USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 496 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 31 THR OG1 : rot -140:sc= -0.121 USER MOD Set 1.2: A 37 GLN : amide:sc= -0.415 K(o=-0.54,f=-11!) USER MOD Set 2.1: A 25 HIS : no HD1:sc= -1.21 K(o=-1.9,f=-7.4!) USER MOD Set 2.2: A 48 GLN : amide:sc= -0.722 K(o=-1.9,f=-9.6!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00472 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -2.37 K(o=-2.4,f=-3.2!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.386 K(o=-0.39,f=-1.6) USER MOD Single : A 33 ASN : amide:sc= -0.0296 X(o=-0.03,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.194 K(o=-0.19,f=-3.1!) USER MOD Single : A 45 ASN : amide:sc= -1.52 K(o=-1.5,f=-0.7) USER MOD Single : A 46 ASN : amide:sc= -0.253 X(o=-0.25,f=-0.39) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 178:sc= 1.24 (180deg=1.15) USER MOD Single : A 59 GLN : amide:sc= 0.707 K(o=0.71,f=-0.084) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 163:sc= -0.0444 (180deg=-0.288) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.028 -7.016 2.631 1.00 32.55 N ATOM 140 CA CYS A 9 11.072 -6.032 2.249 1.00 5.42 C ATOM 141 C CYS A 9 9.861 -6.051 3.159 1.00 54.54 C ATOM 142 O CYS A 9 9.379 -7.121 3.539 1.00 52.43 O ATOM 143 CB CYS A 9 10.634 -6.285 0.815 1.00 41.34 C ATOM 144 SG CYS A 9 11.984 -6.261 -0.411 1.00 71.51 S ATOM 0 HA CYS A 9 11.541 -5.052 2.333 1.00 5.42 H new ATOM 0 HB2 CYS A 9 10.136 -7.253 0.767 1.00 41.34 H new ATOM 0 HB3 CYS A 9 9.896 -5.533 0.537 1.00 41.34 H new ATOM 149 N PRO A 10 9.378 -4.852 3.557 1.00 44.02 N ATOM 150 CA PRO A 10 8.112 -4.692 4.289 1.00 13.05 C ATOM 151 C PRO A 10 6.932 -5.316 3.514 1.00 71.45 C ATOM 152 O PRO A 10 5.960 -5.797 4.111 1.00 61.24 O ATOM 153 CB PRO A 10 7.952 -3.164 4.365 1.00 31.40 C ATOM 154 CG PRO A 10 9.342 -2.654 4.332 1.00 0.20 C ATOM 155 CD PRO A 10 10.075 -3.554 3.390 1.00 3.43 C ATOM 0 HA PRO A 10 8.120 -5.184 5.262 1.00 13.05 H new ATOM 0 HB2 PRO A 10 7.367 -2.782 3.528 1.00 31.40 H new ATOM 0 HB3 PRO A 10 7.438 -2.862 5.277 1.00 31.40 H new ATOM 0 HG2 PRO A 10 9.372 -1.619 3.990 1.00 0.20 H new ATOM 0 HG3 PRO A 10 9.792 -2.675 5.325 1.00 0.20 H new ATOM 0 HD2 PRO A 10 10.018 -3.195 2.362 1.00 3.43 H new ATOM 0 HD3 PRO A 10 11.132 -3.628 3.644 1.00 3.43 H new ATOM 163 N CYS A 11 7.016 -5.290 2.197 1.00 61.40 N ATOM 164 CA CYS A 11 6.011 -5.899 1.360 1.00 5.55 C ATOM 165 C CYS A 11 6.629 -6.900 0.406 1.00 55.15 C ATOM 166 O CYS A 11 7.744 -6.703 -0.077 1.00 70.13 O ATOM 167 CB CYS A 11 5.282 -4.837 0.550 1.00 54.13 C ATOM 168 SG CYS A 11 4.298 -3.679 1.534 1.00 54.32 S ATOM 0 H CYS A 11 7.779 -4.848 1.684 1.00 61.40 H new ATOM 0 HA CYS A 11 5.308 -6.415 2.014 1.00 5.55 H new ATOM 0 HB2 CYS A 11 6.015 -4.272 -0.026 1.00 54.13 H new ATOM 0 HB3 CYS A 11 4.627 -5.332 -0.167 1.00 54.13 H new ATOM 173 N ARG A 12 5.903 -7.962 0.122 1.00 73.35 N ATOM 174 CA ARG A 12 6.344 -8.955 -0.841 1.00 42.20 C ATOM 175 C ARG A 12 5.263 -9.183 -1.894 1.00 22.40 C ATOM 176 O ARG A 12 5.442 -9.957 -2.841 1.00 75.24 O ATOM 177 CB ARG A 12 6.735 -10.276 -0.163 1.00 72.01 C ATOM 178 CG ARG A 12 7.867 -10.145 0.850 1.00 45.02 C ATOM 179 CD ARG A 12 8.323 -11.502 1.359 1.00 64.04 C ATOM 180 NE ARG A 12 7.261 -12.259 2.037 1.00 62.31 N ATOM 181 CZ ARG A 12 7.184 -13.602 2.061 1.00 54.40 C ATOM 182 NH1 ARG A 12 8.052 -14.334 1.359 1.00 52.42 N ATOM 183 NH2 ARG A 12 6.227 -14.208 2.768 1.00 72.12 N ATOM 0 H ARG A 12 4.998 -8.162 0.547 1.00 73.35 H new ATOM 0 HA ARG A 12 7.238 -8.570 -1.331 1.00 42.20 H new ATOM 0 HB2 ARG A 12 5.859 -10.688 0.338 1.00 72.01 H new ATOM 0 HB3 ARG A 12 7.029 -10.992 -0.930 1.00 72.01 H new ATOM 0 HG2 ARG A 12 8.709 -9.627 0.391 1.00 45.02 H new ATOM 0 HG3 ARG A 12 7.536 -9.534 1.689 1.00 45.02 H new ATOM 0 HD2 ARG A 12 8.698 -12.089 0.521 1.00 64.04 H new ATOM 0 HD3 ARG A 12 9.156 -11.362 2.048 1.00 64.04 H new ATOM 0 HE ARG A 12 6.535 -11.731 2.521 1.00 62.31 H new ATOM 0 HH11 ARG A 12 8.774 -13.875 0.804 1.00 52.42 H new ATOM 0 HH12 ARG A 12 7.993 -15.352 1.378 1.00 52.42 H new ATOM 0 HH21 ARG A 12 5.551 -13.653 3.292 1.00 72.12 H new ATOM 0 HH22 ARG A 12 6.172 -15.226 2.784 1.00 72.12 H new ATOM 197 N PHE A 13 4.148 -8.503 -1.724 1.00 51.14 N ATOM 198 CA PHE A 13 3.064 -8.555 -2.663 1.00 33.14 C ATOM 199 C PHE A 13 2.439 -7.183 -2.732 1.00 51.14 C ATOM 200 O PHE A 13 2.469 -6.446 -1.748 1.00 22.21 O ATOM 201 CB PHE A 13 2.000 -9.622 -2.269 1.00 21.52 C ATOM 202 CG PHE A 13 1.249 -9.348 -0.976 1.00 60.44 C ATOM 203 CD1 PHE A 13 1.749 -9.775 0.242 1.00 2.34 C ATOM 204 CD2 PHE A 13 0.037 -8.664 -0.996 1.00 64.32 C ATOM 205 CE1 PHE A 13 1.058 -9.529 1.414 1.00 12.24 C ATOM 206 CE2 PHE A 13 -0.655 -8.413 0.172 1.00 71.34 C ATOM 207 CZ PHE A 13 -0.144 -8.847 1.379 1.00 64.40 C ATOM 0 H PHE A 13 3.974 -7.897 -0.922 1.00 51.14 H new ATOM 0 HA PHE A 13 3.451 -8.850 -3.638 1.00 33.14 H new ATOM 0 HB2 PHE A 13 1.276 -9.705 -3.079 1.00 21.52 H new ATOM 0 HB3 PHE A 13 2.495 -10.590 -2.184 1.00 21.52 H new ATOM 0 HD1 PHE A 13 2.689 -10.306 0.277 1.00 2.34 H new ATOM 0 HD2 PHE A 13 -0.368 -8.325 -1.938 1.00 64.32 H new ATOM 0 HE1 PHE A 13 1.458 -9.870 2.358 1.00 12.24 H new ATOM 0 HE2 PHE A 13 -1.593 -7.879 0.142 1.00 71.34 H new ATOM 0 HZ PHE A 13 -0.683 -8.654 2.295 1.00 64.40 H new ATOM 217 N PHE A 14 1.926 -6.827 -3.869 1.00 24.41 N ATOM 218 CA PHE A 14 1.265 -5.559 -4.059 1.00 13.04 C ATOM 219 C PHE A 14 -0.010 -5.829 -4.807 1.00 13.31 C ATOM 220 O PHE A 14 -0.069 -6.785 -5.588 1.00 71.44 O ATOM 221 CB PHE A 14 2.119 -4.631 -4.921 1.00 14.14 C ATOM 222 CG PHE A 14 3.534 -4.448 -4.475 1.00 23.53 C ATOM 223 CD1 PHE A 14 3.845 -3.624 -3.422 1.00 31.12 C ATOM 224 CD2 PHE A 14 4.560 -5.115 -5.126 1.00 74.21 C ATOM 225 CE1 PHE A 14 5.144 -3.467 -3.021 1.00 24.41 C ATOM 226 CE2 PHE A 14 5.864 -4.962 -4.728 1.00 43.03 C ATOM 227 CZ PHE A 14 6.159 -4.135 -3.673 1.00 45.35 C ATOM 0 H PHE A 14 1.951 -7.411 -4.705 1.00 24.41 H new ATOM 0 HA PHE A 14 1.089 -5.090 -3.091 1.00 13.04 H new ATOM 0 HB2 PHE A 14 2.126 -5.017 -5.940 1.00 14.14 H new ATOM 0 HB3 PHE A 14 1.639 -3.653 -4.954 1.00 14.14 H new ATOM 0 HD1 PHE A 14 3.058 -3.095 -2.906 1.00 31.12 H new ATOM 0 HD2 PHE A 14 4.330 -5.764 -5.958 1.00 74.21 H new ATOM 0 HE1 PHE A 14 5.375 -2.817 -2.190 1.00 24.41 H new ATOM 0 HE2 PHE A 14 6.654 -5.489 -5.242 1.00 43.03 H new ATOM 0 HZ PHE A 14 7.183 -4.008 -3.354 1.00 45.35 H new ATOM 237 N GLU A 15 -1.020 -5.049 -4.575 1.00 65.22 N ATOM 238 CA GLU A 15 -2.241 -5.207 -5.315 1.00 71.23 C ATOM 239 C GLU A 15 -2.240 -4.410 -6.602 1.00 22.13 C ATOM 240 O GLU A 15 -1.866 -3.230 -6.629 1.00 72.03 O ATOM 241 CB GLU A 15 -3.500 -4.978 -4.468 1.00 13.45 C ATOM 242 CG GLU A 15 -3.794 -6.133 -3.532 1.00 20.45 C ATOM 243 CD GLU A 15 -5.073 -5.983 -2.748 1.00 64.32 C ATOM 244 OE1 GLU A 15 -6.163 -5.907 -3.363 1.00 74.53 O ATOM 245 OE2 GLU A 15 -5.030 -6.008 -1.516 1.00 45.10 O ATOM 0 H GLU A 15 -1.027 -4.299 -3.884 1.00 65.22 H new ATOM 0 HA GLU A 15 -2.281 -6.257 -5.605 1.00 71.23 H new ATOM 0 HB2 GLU A 15 -3.379 -4.065 -3.885 1.00 13.45 H new ATOM 0 HB3 GLU A 15 -4.354 -4.824 -5.128 1.00 13.45 H new ATOM 0 HG2 GLU A 15 -3.843 -7.054 -4.113 1.00 20.45 H new ATOM 0 HG3 GLU A 15 -2.964 -6.241 -2.834 1.00 20.45 H new ATOM 252 N SER A 16 -2.628 -5.079 -7.672 1.00 5.25 N ATOM 253 CA SER A 16 -2.668 -4.507 -8.994 1.00 53.12 C ATOM 254 C SER A 16 -4.070 -3.986 -9.318 1.00 43.31 C ATOM 255 O SER A 16 -4.312 -3.391 -10.377 1.00 73.33 O ATOM 256 CB SER A 16 -2.230 -5.561 -10.010 1.00 41.30 C ATOM 257 OG SER A 16 -3.029 -6.739 -9.899 1.00 61.12 O ATOM 0 H SER A 16 -2.929 -6.053 -7.640 1.00 5.25 H new ATOM 0 HA SER A 16 -1.984 -3.659 -9.040 1.00 53.12 H new ATOM 0 HB2 SER A 16 -2.311 -5.155 -11.019 1.00 41.30 H new ATOM 0 HB3 SER A 16 -1.181 -5.812 -9.851 1.00 41.30 H new ATOM 0 HG SER A 16 -2.732 -7.399 -10.560 1.00 61.12 H new ATOM 263 N HIS A 17 -4.988 -4.232 -8.424 1.00 4.44 N ATOM 264 CA HIS A 17 -6.331 -3.750 -8.561 1.00 42.24 C ATOM 265 C HIS A 17 -6.797 -3.225 -7.229 1.00 65.24 C ATOM 266 O HIS A 17 -7.286 -3.969 -6.398 1.00 22.11 O ATOM 267 CB HIS A 17 -7.274 -4.848 -9.092 1.00 62.12 C ATOM 268 CG HIS A 17 -8.696 -4.403 -9.282 1.00 10.22 C ATOM 269 ND1 HIS A 17 -9.143 -3.792 -10.429 1.00 25.53 N ATOM 270 CD2 HIS A 17 -9.773 -4.493 -8.465 1.00 5.24 C ATOM 271 CE1 HIS A 17 -10.421 -3.526 -10.314 1.00 73.41 C ATOM 272 NE2 HIS A 17 -10.828 -3.939 -9.135 1.00 50.45 N ATOM 0 H HIS A 17 -4.823 -4.775 -7.577 1.00 4.44 H new ATOM 0 HA HIS A 17 -6.349 -2.943 -9.294 1.00 42.24 H new ATOM 0 HB2 HIS A 17 -6.889 -5.212 -10.045 1.00 62.12 H new ATOM 0 HB3 HIS A 17 -7.258 -5.690 -8.400 1.00 62.12 H new ATOM 0 HD2 HIS A 17 -9.794 -4.921 -7.474 1.00 5.24 H new ATOM 0 HE1 HIS A 17 -11.036 -3.048 -11.062 1.00 73.41 H new ATOM 0 HE2 HIS A 17 -11.780 -3.859 -8.777 1.00 50.45 H new ATOM 281 N VAL A 18 -6.590 -1.965 -7.014 1.00 1.52 N ATOM 282 CA VAL A 18 -6.953 -1.345 -5.775 1.00 73.31 C ATOM 283 C VAL A 18 -7.951 -0.236 -6.059 1.00 52.33 C ATOM 284 O VAL A 18 -7.881 0.401 -7.117 1.00 12.53 O ATOM 285 CB VAL A 18 -5.709 -0.758 -5.048 1.00 51.34 C ATOM 286 CG1 VAL A 18 -6.086 -0.187 -3.683 1.00 44.54 C ATOM 287 CG2 VAL A 18 -4.627 -1.813 -4.894 1.00 11.23 C ATOM 0 H VAL A 18 -6.164 -1.334 -7.692 1.00 1.52 H new ATOM 0 HA VAL A 18 -7.395 -2.098 -5.122 1.00 73.31 H new ATOM 0 HB VAL A 18 -5.320 0.054 -5.662 1.00 51.34 H new ATOM 0 HG11 VAL A 18 -5.196 0.216 -3.199 1.00 44.54 H new ATOM 0 HG12 VAL A 18 -6.821 0.608 -3.811 1.00 44.54 H new ATOM 0 HG13 VAL A 18 -6.510 -0.977 -3.063 1.00 44.54 H new ATOM 0 HG21 VAL A 18 -3.767 -1.380 -4.383 1.00 11.23 H new ATOM 0 HG22 VAL A 18 -5.014 -2.648 -4.310 1.00 11.23 H new ATOM 0 HG23 VAL A 18 -4.323 -2.169 -5.878 1.00 11.23 H new ATOM 297 N ALA A 19 -8.876 -0.014 -5.159 1.00 2.44 N ATOM 298 CA ALA A 19 -9.846 1.014 -5.338 1.00 15.10 C ATOM 299 C ALA A 19 -9.484 2.196 -4.469 1.00 2.32 C ATOM 300 O ALA A 19 -9.250 2.046 -3.268 1.00 41.14 O ATOM 301 CB ALA A 19 -11.237 0.502 -5.001 1.00 63.42 C ATOM 0 H ALA A 19 -8.970 -0.541 -4.291 1.00 2.44 H new ATOM 0 HA ALA A 19 -9.852 1.327 -6.382 1.00 15.10 H new ATOM 0 HB1 ALA A 19 -11.964 1.302 -5.144 1.00 63.42 H new ATOM 0 HB2 ALA A 19 -11.485 -0.335 -5.654 1.00 63.42 H new ATOM 0 HB3 ALA A 19 -11.261 0.171 -3.963 1.00 63.42 H new ATOM 307 N ARG A 20 -9.453 3.367 -5.060 1.00 5.31 N ATOM 308 CA ARG A 20 -9.108 4.586 -4.349 1.00 45.21 C ATOM 309 C ARG A 20 -10.205 4.954 -3.357 1.00 14.54 C ATOM 310 O ARG A 20 -9.980 5.663 -2.378 1.00 44.43 O ATOM 311 CB ARG A 20 -8.846 5.703 -5.342 1.00 75.21 C ATOM 312 CG ARG A 20 -8.476 7.035 -4.729 1.00 61.03 C ATOM 313 CD ARG A 20 -8.051 7.988 -5.809 1.00 21.21 C ATOM 314 NE ARG A 20 -7.767 9.333 -5.311 1.00 42.14 N ATOM 315 CZ ARG A 20 -7.525 10.389 -6.107 1.00 33.31 C ATOM 316 NH1 ARG A 20 -7.475 10.237 -7.426 1.00 51.52 N ATOM 317 NH2 ARG A 20 -7.329 11.582 -5.593 1.00 3.50 N ATOM 0 H ARG A 20 -9.666 3.507 -6.048 1.00 5.31 H new ATOM 0 HA ARG A 20 -8.195 4.425 -3.775 1.00 45.21 H new ATOM 0 HB2 ARG A 20 -8.043 5.393 -6.010 1.00 75.21 H new ATOM 0 HB3 ARG A 20 -9.737 5.838 -5.956 1.00 75.21 H new ATOM 0 HG2 ARG A 20 -9.326 7.444 -4.184 1.00 61.03 H new ATOM 0 HG3 ARG A 20 -7.669 6.903 -4.009 1.00 61.03 H new ATOM 0 HD2 ARG A 20 -7.162 7.595 -6.302 1.00 21.21 H new ATOM 0 HD3 ARG A 20 -8.835 8.045 -6.564 1.00 21.21 H new ATOM 0 HE ARG A 20 -7.752 9.478 -4.302 1.00 42.14 H new ATOM 0 HH11 ARG A 20 -7.621 9.316 -7.839 1.00 51.52 H new ATOM 0 HH12 ARG A 20 -7.291 11.041 -8.025 1.00 51.52 H new ATOM 0 HH21 ARG A 20 -7.360 11.713 -4.582 1.00 3.50 H new ATOM 0 HH22 ARG A 20 -7.146 12.377 -6.205 1.00 3.50 H new ATOM 331 N ALA A 21 -11.374 4.438 -3.600 1.00 53.54 N ATOM 332 CA ALA A 21 -12.493 4.638 -2.718 1.00 0.33 C ATOM 333 C ALA A 21 -12.431 3.656 -1.554 1.00 34.03 C ATOM 334 O ALA A 21 -13.213 3.754 -0.602 1.00 15.31 O ATOM 335 CB ALA A 21 -13.793 4.469 -3.475 1.00 34.21 C ATOM 0 H ALA A 21 -11.582 3.864 -4.417 1.00 53.54 H new ATOM 0 HA ALA A 21 -12.447 5.652 -2.322 1.00 0.33 H new ATOM 0 HB1 ALA A 21 -14.632 4.623 -2.796 1.00 34.21 H new ATOM 0 HB2 ALA A 21 -13.841 5.199 -4.283 1.00 34.21 H new ATOM 0 HB3 ALA A 21 -13.843 3.463 -3.892 1.00 34.21 H new ATOM 341 N ASN A 22 -11.517 2.697 -1.627 1.00 42.24 N ATOM 342 CA ASN A 22 -11.396 1.718 -0.577 1.00 13.40 C ATOM 343 C ASN A 22 -10.167 1.985 0.284 1.00 64.10 C ATOM 344 O ASN A 22 -10.029 1.427 1.325 1.00 41.34 O ATOM 345 CB ASN A 22 -11.342 0.307 -1.150 1.00 21.10 C ATOM 346 CG ASN A 22 -11.418 -0.777 -0.079 1.00 54.24 C ATOM 347 OD1 ASN A 22 -12.063 -0.617 0.976 1.00 22.32 O ATOM 348 ND2 ASN A 22 -10.743 -1.850 -0.315 1.00 54.14 N ATOM 0 H ASN A 22 -10.859 2.584 -2.398 1.00 42.24 H new ATOM 0 HA ASN A 22 -12.281 1.801 0.054 1.00 13.40 H new ATOM 0 HB2 ASN A 22 -12.165 0.174 -1.852 1.00 21.10 H new ATOM 0 HB3 ASN A 22 -10.418 0.186 -1.716 1.00 21.10 H new ATOM 0 HD21 ASN A 22 -10.725 -2.603 0.373 1.00 54.14 H new ATOM 0 HD22 ASN A 22 -10.227 -1.946 -1.190 1.00 54.14 H new ATOM 355 N VAL A 23 -9.278 2.836 -0.147 1.00 71.14 N ATOM 356 CA VAL A 23 -8.117 3.127 0.645 1.00 1.03 C ATOM 357 C VAL A 23 -8.397 4.259 1.644 1.00 42.04 C ATOM 358 O VAL A 23 -8.904 5.317 1.270 1.00 21.30 O ATOM 359 CB VAL A 23 -6.895 3.461 -0.241 1.00 70.33 C ATOM 360 CG1 VAL A 23 -6.493 2.261 -1.072 1.00 34.14 C ATOM 361 CG2 VAL A 23 -7.155 4.660 -1.145 1.00 63.22 C ATOM 0 H VAL A 23 -9.334 3.336 -1.034 1.00 71.14 H new ATOM 0 HA VAL A 23 -7.877 2.228 1.213 1.00 1.03 H new ATOM 0 HB VAL A 23 -6.076 3.722 0.429 1.00 70.33 H new ATOM 0 HG11 VAL A 23 -5.631 2.517 -1.688 1.00 34.14 H new ATOM 0 HG12 VAL A 23 -6.234 1.432 -0.413 1.00 34.14 H new ATOM 0 HG13 VAL A 23 -7.324 1.968 -1.714 1.00 34.14 H new ATOM 0 HG21 VAL A 23 -6.270 4.859 -1.749 1.00 63.22 H new ATOM 0 HG22 VAL A 23 -8.000 4.446 -1.799 1.00 63.22 H new ATOM 0 HG23 VAL A 23 -7.381 5.534 -0.534 1.00 63.22 H new ATOM 371 N LYS A 24 -8.116 4.027 2.918 1.00 64.04 N ATOM 372 CA LYS A 24 -8.318 5.069 3.900 1.00 32.11 C ATOM 373 C LYS A 24 -7.044 5.853 4.135 1.00 42.42 C ATOM 374 O LYS A 24 -7.087 7.071 4.283 1.00 55.54 O ATOM 375 CB LYS A 24 -8.914 4.572 5.227 1.00 14.32 C ATOM 376 CG LYS A 24 -8.054 3.636 6.054 1.00 2.44 C ATOM 377 CD LYS A 24 -8.748 3.282 7.370 1.00 62.53 C ATOM 378 CE LYS A 24 -9.078 4.542 8.178 1.00 62.43 C ATOM 379 NZ LYS A 24 -9.696 4.231 9.476 1.00 11.01 N ATOM 0 H LYS A 24 -7.756 3.146 3.285 1.00 64.04 H new ATOM 0 HA LYS A 24 -9.068 5.734 3.471 1.00 32.11 H new ATOM 0 HB2 LYS A 24 -9.155 5.442 5.838 1.00 14.32 H new ATOM 0 HB3 LYS A 24 -9.854 4.066 5.009 1.00 14.32 H new ATOM 0 HG2 LYS A 24 -7.851 2.727 5.489 1.00 2.44 H new ATOM 0 HG3 LYS A 24 -7.092 4.105 6.260 1.00 2.44 H new ATOM 0 HD2 LYS A 24 -9.664 2.729 7.164 1.00 62.53 H new ATOM 0 HD3 LYS A 24 -8.105 2.627 7.959 1.00 62.53 H new ATOM 0 HE2 LYS A 24 -8.165 5.115 8.341 1.00 62.43 H new ATOM 0 HE3 LYS A 24 -9.752 5.174 7.600 1.00 62.43 H new ATOM 0 HZ1 LYS A 24 -9.900 5.115 9.984 1.00 11.01 H new ATOM 0 HZ2 LYS A 24 -10.582 3.708 9.322 1.00 11.01 H new ATOM 0 HZ3 LYS A 24 -9.044 3.650 10.041 1.00 11.01 H new ATOM 393 N HIS A 25 -5.898 5.167 4.157 1.00 71.41 N ATOM 394 CA HIS A 25 -4.642 5.873 4.316 1.00 70.20 C ATOM 395 C HIS A 25 -3.623 5.374 3.339 1.00 25.52 C ATOM 396 O HIS A 25 -3.535 4.167 3.089 1.00 40.22 O ATOM 397 CB HIS A 25 -4.073 5.892 5.784 1.00 54.52 C ATOM 398 CG HIS A 25 -3.398 4.677 6.378 1.00 70.13 C ATOM 399 ND1 HIS A 25 -2.621 4.773 7.503 1.00 52.25 N ATOM 400 CD2 HIS A 25 -3.360 3.385 6.028 1.00 15.33 C ATOM 401 CE1 HIS A 25 -2.137 3.608 7.817 1.00 34.03 C ATOM 402 NE2 HIS A 25 -2.564 2.735 6.945 1.00 64.30 N ATOM 0 H HIS A 25 -5.821 4.154 4.069 1.00 71.41 H new ATOM 0 HA HIS A 25 -4.869 6.916 4.096 1.00 70.20 H new ATOM 0 HB2 HIS A 25 -3.357 6.712 5.837 1.00 54.52 H new ATOM 0 HB3 HIS A 25 -4.902 6.150 6.443 1.00 54.52 H new ATOM 0 HD2 HIS A 25 -3.861 2.936 5.183 1.00 15.33 H new ATOM 0 HE1 HIS A 25 -1.491 3.398 8.657 1.00 34.03 H new ATOM 0 HE2 HIS A 25 -2.345 1.739 6.943 1.00 64.30 H new ATOM 411 N LEU A 26 -2.888 6.290 2.780 1.00 4.54 N ATOM 412 CA LEU A 26 -1.842 5.973 1.851 1.00 44.24 C ATOM 413 C LEU A 26 -0.518 6.240 2.507 1.00 55.34 C ATOM 414 O LEU A 26 -0.328 7.281 3.146 1.00 60.34 O ATOM 415 CB LEU A 26 -1.945 6.790 0.533 1.00 63.43 C ATOM 416 CG LEU A 26 -3.153 6.536 -0.402 1.00 43.31 C ATOM 417 CD1 LEU A 26 -3.242 5.072 -0.811 1.00 21.40 C ATOM 418 CD2 LEU A 26 -4.465 7.029 0.197 1.00 20.43 C ATOM 0 H LEU A 26 -2.998 7.288 2.958 1.00 4.54 H new ATOM 0 HA LEU A 26 -1.940 4.921 1.582 1.00 44.24 H new ATOM 0 HB2 LEU A 26 -1.948 7.847 0.798 1.00 63.43 H new ATOM 0 HB3 LEU A 26 -1.037 6.608 -0.042 1.00 63.43 H new ATOM 0 HG LEU A 26 -2.981 7.123 -1.304 1.00 43.31 H new ATOM 0 HD11 LEU A 26 -4.101 4.929 -1.467 1.00 21.40 H new ATOM 0 HD12 LEU A 26 -2.332 4.785 -1.337 1.00 21.40 H new ATOM 0 HD13 LEU A 26 -3.357 4.452 0.078 1.00 21.40 H new ATOM 0 HD21 LEU A 26 -5.281 6.827 -0.498 1.00 20.43 H new ATOM 0 HD22 LEU A 26 -4.653 6.511 1.138 1.00 20.43 H new ATOM 0 HD23 LEU A 26 -4.401 8.102 0.380 1.00 20.43 H new ATOM 430 N LYS A 27 0.359 5.314 2.400 1.00 44.12 N ATOM 431 CA LYS A 27 1.675 5.437 2.939 1.00 52.21 C ATOM 432 C LYS A 27 2.613 4.866 1.909 1.00 71.10 C ATOM 433 O LYS A 27 2.447 3.743 1.500 1.00 62.43 O ATOM 434 CB LYS A 27 1.739 4.613 4.233 1.00 42.20 C ATOM 435 CG LYS A 27 3.051 4.683 4.996 1.00 25.52 C ATOM 436 CD LYS A 27 3.035 3.741 6.201 1.00 62.21 C ATOM 437 CE LYS A 27 1.905 4.059 7.192 1.00 2.04 C ATOM 438 NZ LYS A 27 2.041 5.399 7.813 1.00 60.43 N ATOM 0 H LYS A 27 0.186 4.427 1.927 1.00 44.12 H new ATOM 0 HA LYS A 27 1.940 6.470 3.165 1.00 52.21 H new ATOM 0 HB2 LYS A 27 0.938 4.945 4.893 1.00 42.20 H new ATOM 0 HB3 LYS A 27 1.538 3.570 3.988 1.00 42.20 H new ATOM 0 HG2 LYS A 27 3.875 4.418 4.334 1.00 25.52 H new ATOM 0 HG3 LYS A 27 3.227 5.705 5.331 1.00 25.52 H new ATOM 0 HD2 LYS A 27 2.927 2.714 5.852 1.00 62.21 H new ATOM 0 HD3 LYS A 27 3.993 3.803 6.717 1.00 62.21 H new ATOM 0 HE2 LYS A 27 0.948 4.000 6.674 1.00 2.04 H new ATOM 0 HE3 LYS A 27 1.892 3.301 7.975 1.00 2.04 H new ATOM 0 HZ1 LYS A 27 1.252 5.558 8.471 1.00 60.43 H new ATOM 0 HZ2 LYS A 27 2.941 5.451 8.332 1.00 60.43 H new ATOM 0 HZ3 LYS A 27 2.026 6.128 7.072 1.00 60.43 H new ATOM 452 N ILE A 28 3.568 5.611 1.471 1.00 11.54 N ATOM 453 CA ILE A 28 4.455 5.105 0.456 1.00 64.21 C ATOM 454 C ILE A 28 5.857 4.935 1.023 1.00 71.43 C ATOM 455 O ILE A 28 6.455 5.887 1.518 1.00 22.01 O ATOM 456 CB ILE A 28 4.447 6.003 -0.805 1.00 33.05 C ATOM 457 CG1 ILE A 28 3.021 6.086 -1.386 1.00 24.54 C ATOM 458 CG2 ILE A 28 5.412 5.472 -1.843 1.00 43.34 C ATOM 459 CD1 ILE A 28 2.896 6.902 -2.659 1.00 0.32 C ATOM 0 H ILE A 28 3.762 6.561 1.788 1.00 11.54 H new ATOM 0 HA ILE A 28 4.096 4.125 0.142 1.00 64.21 H new ATOM 0 HB ILE A 28 4.769 7.005 -0.522 1.00 33.05 H new ATOM 0 HG12 ILE A 28 2.666 5.075 -1.584 1.00 24.54 H new ATOM 0 HG13 ILE A 28 2.361 6.514 -0.631 1.00 24.54 H new ATOM 0 HG21 ILE A 28 5.392 6.117 -2.722 1.00 43.34 H new ATOM 0 HG22 ILE A 28 6.420 5.455 -1.428 1.00 43.34 H new ATOM 0 HG23 ILE A 28 5.120 4.461 -2.128 1.00 43.34 H new ATOM 0 HD11 ILE A 28 1.858 6.902 -2.991 1.00 0.32 H new ATOM 0 HD12 ILE A 28 3.216 7.926 -2.467 1.00 0.32 H new ATOM 0 HD13 ILE A 28 3.525 6.465 -3.435 1.00 0.32 H new ATOM 471 N LEU A 29 6.368 3.721 0.967 1.00 31.23 N ATOM 472 CA LEU A 29 7.635 3.400 1.567 1.00 20.55 C ATOM 473 C LEU A 29 8.696 3.024 0.536 1.00 21.24 C ATOM 474 O LEU A 29 8.611 1.995 -0.142 1.00 74.24 O ATOM 475 CB LEU A 29 7.463 2.281 2.606 1.00 12.21 C ATOM 476 CG LEU A 29 8.726 1.852 3.356 1.00 11.53 C ATOM 477 CD1 LEU A 29 9.413 3.060 3.989 1.00 23.22 C ATOM 478 CD2 LEU A 29 8.364 0.845 4.431 1.00 54.24 C ATOM 0 H LEU A 29 5.913 2.935 0.504 1.00 31.23 H new ATOM 0 HA LEU A 29 7.992 4.301 2.066 1.00 20.55 H new ATOM 0 HB2 LEU A 29 6.724 2.605 3.338 1.00 12.21 H new ATOM 0 HB3 LEU A 29 7.051 1.407 2.102 1.00 12.21 H new ATOM 0 HG LEU A 29 9.415 1.395 2.646 1.00 11.53 H new ATOM 0 HD11 LEU A 29 10.309 2.734 4.517 1.00 23.22 H new ATOM 0 HD12 LEU A 29 9.690 3.771 3.210 1.00 23.22 H new ATOM 0 HD13 LEU A 29 8.731 3.539 4.692 1.00 23.22 H new ATOM 0 HD21 LEU A 29 9.265 0.541 4.963 1.00 54.24 H new ATOM 0 HD22 LEU A 29 7.663 1.298 5.133 1.00 54.24 H new ATOM 0 HD23 LEU A 29 7.903 -0.029 3.971 1.00 54.24 H new ATOM 490 N ASN A 30 9.689 3.860 0.431 1.00 0.10 N ATOM 491 CA ASN A 30 10.812 3.612 -0.448 1.00 64.25 C ATOM 492 C ASN A 30 11.829 2.855 0.374 1.00 64.25 C ATOM 493 O ASN A 30 12.145 3.268 1.494 1.00 41.44 O ATOM 494 CB ASN A 30 11.427 4.937 -0.927 1.00 52.13 C ATOM 495 CG ASN A 30 10.422 5.876 -1.560 1.00 24.33 C ATOM 496 OD1 ASN A 30 10.184 5.844 -2.765 1.00 2.44 O ATOM 497 ND2 ASN A 30 9.836 6.737 -0.747 1.00 71.32 N ATOM 0 H ASN A 30 9.749 4.736 0.950 1.00 0.10 H new ATOM 0 HA ASN A 30 10.500 3.053 -1.330 1.00 64.25 H new ATOM 0 HB2 ASN A 30 11.896 5.437 -0.080 1.00 52.13 H new ATOM 0 HB3 ASN A 30 12.216 4.722 -1.648 1.00 52.13 H new ATOM 0 HD21 ASN A 30 9.160 7.406 -1.114 1.00 71.32 H new ATOM 0 HD22 ASN A 30 10.060 6.732 0.248 1.00 71.32 H new ATOM 504 N THR A 31 12.318 1.753 -0.120 1.00 14.45 N ATOM 505 CA THR A 31 13.218 0.950 0.652 1.00 14.20 C ATOM 506 C THR A 31 14.559 0.778 -0.100 1.00 70.23 C ATOM 507 O THR A 31 14.558 0.461 -1.268 1.00 22.35 O ATOM 508 CB THR A 31 12.527 -0.387 0.903 1.00 3.51 C ATOM 509 OG1 THR A 31 11.288 -0.142 1.569 1.00 71.43 O ATOM 510 CG2 THR A 31 13.343 -1.317 1.734 1.00 43.13 C ATOM 0 H THR A 31 12.109 1.392 -1.051 1.00 14.45 H new ATOM 0 HA THR A 31 13.456 1.423 1.605 1.00 14.20 H new ATOM 0 HB THR A 31 12.378 -0.865 -0.065 1.00 3.51 H new ATOM 0 HG1 THR A 31 11.146 -0.825 2.257 1.00 71.43 H new ATOM 0 HG21 THR A 31 12.798 -2.250 1.877 1.00 43.13 H new ATOM 0 HG22 THR A 31 14.287 -1.522 1.230 1.00 43.13 H new ATOM 0 HG23 THR A 31 13.541 -0.860 2.703 1.00 43.13 H new ATOM 518 N PRO A 32 15.718 0.983 0.584 1.00 31.01 N ATOM 519 CA PRO A 32 17.054 0.967 -0.058 1.00 51.43 C ATOM 520 C PRO A 32 17.347 -0.301 -0.862 1.00 3.43 C ATOM 521 O PRO A 32 17.739 -0.239 -2.034 1.00 0.05 O ATOM 522 CB PRO A 32 18.024 1.063 1.126 1.00 30.45 C ATOM 523 CG PRO A 32 17.241 1.714 2.203 1.00 21.30 C ATOM 524 CD PRO A 32 15.827 1.240 2.036 1.00 55.14 C ATOM 0 HA PRO A 32 17.137 1.775 -0.785 1.00 51.43 H new ATOM 0 HB2 PRO A 32 18.374 0.077 1.432 1.00 30.45 H new ATOM 0 HB3 PRO A 32 18.906 1.649 0.868 1.00 30.45 H new ATOM 0 HG2 PRO A 32 17.629 1.443 3.185 1.00 21.30 H new ATOM 0 HG3 PRO A 32 17.300 2.800 2.125 1.00 21.30 H new ATOM 0 HD2 PRO A 32 15.634 0.339 2.619 1.00 55.14 H new ATOM 0 HD3 PRO A 32 15.110 1.992 2.365 1.00 55.14 H new ATOM 532 N ASN A 33 17.145 -1.437 -0.243 1.00 41.30 N ATOM 533 CA ASN A 33 17.479 -2.720 -0.862 1.00 24.01 C ATOM 534 C ASN A 33 16.254 -3.385 -1.445 1.00 2.34 C ATOM 535 O ASN A 33 16.261 -4.583 -1.728 1.00 12.22 O ATOM 536 CB ASN A 33 18.119 -3.658 0.171 1.00 52.20 C ATOM 537 CG ASN A 33 19.413 -3.128 0.748 1.00 4.42 C ATOM 538 OD1 ASN A 33 20.498 -3.385 0.220 1.00 70.02 O ATOM 539 ND2 ASN A 33 19.316 -2.386 1.821 1.00 63.22 N ATOM 0 H ASN A 33 16.749 -1.512 0.694 1.00 41.30 H new ATOM 0 HA ASN A 33 18.185 -2.522 -1.668 1.00 24.01 H new ATOM 0 HB2 ASN A 33 17.412 -3.828 0.983 1.00 52.20 H new ATOM 0 HB3 ASN A 33 18.308 -4.625 -0.296 1.00 52.20 H new ATOM 0 HD21 ASN A 33 20.156 -1.998 2.250 1.00 63.22 H new ATOM 0 HD22 ASN A 33 18.400 -2.196 2.228 1.00 63.22 H new ATOM 546 N CYS A 34 15.210 -2.629 -1.636 1.00 63.33 N ATOM 547 CA CYS A 34 13.996 -3.186 -2.145 1.00 73.31 C ATOM 548 C CYS A 34 13.377 -2.237 -3.153 1.00 13.10 C ATOM 549 O CYS A 34 13.889 -1.140 -3.380 1.00 32.01 O ATOM 550 CB CYS A 34 13.020 -3.486 -1.012 1.00 74.23 C ATOM 551 SG CYS A 34 11.627 -4.577 -1.477 1.00 4.25 S ATOM 0 H CYS A 34 15.178 -1.627 -1.446 1.00 63.33 H new ATOM 0 HA CYS A 34 14.225 -4.128 -2.644 1.00 73.31 H new ATOM 0 HB2 CYS A 34 13.568 -3.948 -0.191 1.00 74.23 H new ATOM 0 HB3 CYS A 34 12.618 -2.545 -0.637 1.00 74.23 H new ATOM 556 N ALA A 35 12.313 -2.666 -3.764 1.00 74.30 N ATOM 557 CA ALA A 35 11.580 -1.856 -4.692 1.00 74.54 C ATOM 558 C ALA A 35 10.715 -0.880 -3.915 1.00 15.10 C ATOM 559 O ALA A 35 10.666 -0.930 -2.668 1.00 71.32 O ATOM 560 CB ALA A 35 10.718 -2.736 -5.578 1.00 63.24 C ATOM 0 H ALA A 35 11.925 -3.600 -3.631 1.00 74.30 H new ATOM 0 HA ALA A 35 12.271 -1.302 -5.327 1.00 74.54 H new ATOM 0 HB1 ALA A 35 10.164 -2.113 -6.281 1.00 63.24 H new ATOM 0 HB2 ALA A 35 11.353 -3.429 -6.130 1.00 63.24 H new ATOM 0 HB3 ALA A 35 10.017 -3.298 -4.961 1.00 63.24 H new ATOM 566 N LEU A 36 10.035 -0.016 -4.608 1.00 50.12 N ATOM 567 CA LEU A 36 9.209 0.947 -3.948 1.00 12.21 C ATOM 568 C LEU A 36 7.909 0.243 -3.543 1.00 73.42 C ATOM 569 O LEU A 36 7.213 -0.327 -4.387 1.00 43.41 O ATOM 570 CB LEU A 36 8.895 2.112 -4.890 1.00 64.50 C ATOM 571 CG LEU A 36 8.533 3.456 -4.236 1.00 33.33 C ATOM 572 CD1 LEU A 36 7.977 4.419 -5.248 1.00 44.22 C ATOM 573 CD2 LEU A 36 7.609 3.307 -3.054 1.00 0.23 C ATOM 0 H LEU A 36 10.036 0.041 -5.626 1.00 50.12 H new ATOM 0 HA LEU A 36 9.721 1.347 -3.073 1.00 12.21 H new ATOM 0 HB2 LEU A 36 9.760 2.270 -5.534 1.00 64.50 H new ATOM 0 HB3 LEU A 36 8.068 1.814 -5.534 1.00 64.50 H new ATOM 0 HG LEU A 36 9.463 3.869 -3.845 1.00 33.33 H new ATOM 0 HD11 LEU A 36 7.730 5.360 -4.757 1.00 44.22 H new ATOM 0 HD12 LEU A 36 8.720 4.599 -6.025 1.00 44.22 H new ATOM 0 HD13 LEU A 36 7.078 3.997 -5.696 1.00 44.22 H new ATOM 0 HD21 LEU A 36 7.391 4.290 -2.636 1.00 0.23 H new ATOM 0 HD22 LEU A 36 6.680 2.835 -3.375 1.00 0.23 H new ATOM 0 HD23 LEU A 36 8.087 2.688 -2.295 1.00 0.23 H new ATOM 585 N GLN A 37 7.607 0.269 -2.274 1.00 72.42 N ATOM 586 CA GLN A 37 6.414 -0.361 -1.774 1.00 42.10 C ATOM 587 C GLN A 37 5.423 0.669 -1.272 1.00 30.14 C ATOM 588 O GLN A 37 5.750 1.511 -0.452 1.00 43.53 O ATOM 589 CB GLN A 37 6.819 -1.266 -0.654 1.00 71.21 C ATOM 590 CG GLN A 37 7.795 -2.312 -1.103 1.00 0.00 C ATOM 591 CD GLN A 37 8.762 -2.608 -0.052 1.00 45.13 C ATOM 592 OE1 GLN A 37 8.573 -3.493 0.768 1.00 32.25 O ATOM 593 NE2 GLN A 37 9.812 -1.857 -0.069 1.00 4.23 N ATOM 0 H GLN A 37 8.176 0.724 -1.560 1.00 72.42 H new ATOM 0 HA GLN A 37 5.928 -0.920 -2.573 1.00 42.10 H new ATOM 0 HB2 GLN A 37 7.263 -0.675 0.147 1.00 71.21 H new ATOM 0 HB3 GLN A 37 5.934 -1.749 -0.240 1.00 71.21 H new ATOM 0 HG2 GLN A 37 7.259 -3.221 -1.376 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.317 -1.969 -1.996 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.910 -1.134 -0.782 1.00 4.23 H new ATOM 0 HE22 GLN A 37 10.543 -1.987 0.630 1.00 4.23 H new ATOM 602 N ILE A 38 4.230 0.611 -1.764 1.00 62.33 N ATOM 603 CA ILE A 38 3.190 1.482 -1.296 1.00 32.25 C ATOM 604 C ILE A 38 2.343 0.683 -0.328 1.00 3.12 C ATOM 605 O ILE A 38 2.119 -0.490 -0.549 1.00 3.45 O ATOM 606 CB ILE A 38 2.312 1.973 -2.471 1.00 25.34 C ATOM 607 CG1 ILE A 38 3.148 2.753 -3.491 1.00 41.41 C ATOM 608 CG2 ILE A 38 1.120 2.807 -1.981 1.00 31.43 C ATOM 609 CD1 ILE A 38 2.375 3.157 -4.723 1.00 5.12 C ATOM 0 H ILE A 38 3.944 -0.036 -2.498 1.00 62.33 H new ATOM 0 HA ILE A 38 3.622 2.360 -0.816 1.00 32.25 H new ATOM 0 HB ILE A 38 1.908 1.091 -2.967 1.00 25.34 H new ATOM 0 HG12 ILE A 38 3.547 3.648 -3.013 1.00 41.41 H new ATOM 0 HG13 ILE A 38 4.001 2.144 -3.791 1.00 41.41 H new ATOM 0 HG21 ILE A 38 0.528 3.133 -2.836 1.00 31.43 H new ATOM 0 HG22 ILE A 38 0.500 2.202 -1.320 1.00 31.43 H new ATOM 0 HG23 ILE A 38 1.485 3.679 -1.439 1.00 31.43 H new ATOM 0 HD11 ILE A 38 3.030 3.705 -5.400 1.00 5.12 H new ATOM 0 HD12 ILE A 38 1.998 2.266 -5.225 1.00 5.12 H new ATOM 0 HD13 ILE A 38 1.538 3.792 -4.435 1.00 5.12 H new ATOM 621 N VAL A 39 1.919 1.289 0.740 1.00 71.31 N ATOM 622 CA VAL A 39 1.118 0.607 1.740 1.00 23.12 C ATOM 623 C VAL A 39 -0.208 1.359 1.940 1.00 1.32 C ATOM 624 O VAL A 39 -0.223 2.591 2.042 1.00 4.23 O ATOM 625 CB VAL A 39 1.878 0.512 3.098 1.00 53.21 C ATOM 626 CG1 VAL A 39 1.084 -0.285 4.112 1.00 33.22 C ATOM 627 CG2 VAL A 39 3.268 -0.093 2.917 1.00 31.52 C ATOM 0 H VAL A 39 2.112 2.268 0.952 1.00 71.31 H new ATOM 0 HA VAL A 39 0.919 -0.405 1.388 1.00 23.12 H new ATOM 0 HB VAL A 39 1.997 1.528 3.475 1.00 53.21 H new ATOM 0 HG11 VAL A 39 1.638 -0.335 5.050 1.00 33.22 H new ATOM 0 HG12 VAL A 39 0.123 0.200 4.284 1.00 33.22 H new ATOM 0 HG13 VAL A 39 0.919 -1.294 3.734 1.00 33.22 H new ATOM 0 HG21 VAL A 39 3.771 -0.145 3.883 1.00 31.52 H new ATOM 0 HG22 VAL A 39 3.177 -1.096 2.501 1.00 31.52 H new ATOM 0 HG23 VAL A 39 3.850 0.530 2.238 1.00 31.52 H new ATOM 637 N ALA A 40 -1.300 0.634 1.987 1.00 55.25 N ATOM 638 CA ALA A 40 -2.610 1.239 2.128 1.00 32.13 C ATOM 639 C ALA A 40 -3.484 0.420 3.035 1.00 15.54 C ATOM 640 O ALA A 40 -3.402 -0.800 3.038 1.00 53.51 O ATOM 641 CB ALA A 40 -3.268 1.331 0.774 1.00 13.42 C ATOM 0 H ALA A 40 -1.310 -0.384 1.929 1.00 55.25 H new ATOM 0 HA ALA A 40 -2.484 2.232 2.559 1.00 32.13 H new ATOM 0 HB1 ALA A 40 -4.253 1.786 0.878 1.00 13.42 H new ATOM 0 HB2 ALA A 40 -2.654 1.942 0.112 1.00 13.42 H new ATOM 0 HB3 ALA A 40 -3.373 0.332 0.352 1.00 13.42 H new ATOM 647 N ARG A 41 -4.318 1.083 3.813 1.00 63.53 N ATOM 648 CA ARG A 41 -5.268 0.371 4.632 1.00 31.23 C ATOM 649 C ARG A 41 -6.606 0.633 4.069 1.00 2.10 C ATOM 650 O ARG A 41 -6.943 1.779 3.785 1.00 2.45 O ATOM 651 CB ARG A 41 -5.220 0.740 6.126 1.00 55.04 C ATOM 652 CG ARG A 41 -5.936 -0.284 7.006 1.00 22.32 C ATOM 653 CD ARG A 41 -5.417 -0.303 8.447 1.00 23.23 C ATOM 654 NE ARG A 41 -5.604 0.940 9.199 1.00 14.22 N ATOM 655 CZ ARG A 41 -4.735 1.392 10.125 1.00 51.34 C ATOM 656 NH1 ARG A 41 -3.528 0.847 10.233 1.00 14.22 N ATOM 657 NH2 ARG A 41 -5.068 2.402 10.911 1.00 13.40 N ATOM 0 H ARG A 41 -4.354 2.099 3.892 1.00 63.53 H new ATOM 0 HA ARG A 41 -5.015 -0.689 4.608 1.00 31.23 H new ATOM 0 HB2 ARG A 41 -4.180 0.823 6.443 1.00 55.04 H new ATOM 0 HB3 ARG A 41 -5.676 1.720 6.270 1.00 55.04 H new ATOM 0 HG2 ARG A 41 -7.004 -0.065 7.013 1.00 22.32 H new ATOM 0 HG3 ARG A 41 -5.817 -1.276 6.570 1.00 22.32 H new ATOM 0 HD2 ARG A 41 -5.915 -1.111 8.984 1.00 23.23 H new ATOM 0 HD3 ARG A 41 -4.353 -0.540 8.429 1.00 23.23 H new ATOM 0 HE ARG A 41 -6.439 1.495 9.011 1.00 14.22 H new ATOM 0 HH11 ARG A 41 -3.256 0.084 9.614 1.00 14.22 H new ATOM 0 HH12 ARG A 41 -2.874 1.192 10.935 1.00 14.22 H new ATOM 0 HH21 ARG A 41 -5.984 2.841 10.817 1.00 13.40 H new ATOM 0 HH22 ARG A 41 -4.409 2.742 11.611 1.00 13.40 H new ATOM 671 N LEU A 42 -7.334 -0.391 3.876 1.00 33.44 N ATOM 672 CA LEU A 42 -8.606 -0.309 3.253 1.00 0.25 C ATOM 673 C LEU A 42 -9.681 0.136 4.247 1.00 11.25 C ATOM 674 O LEU A 42 -9.567 -0.098 5.434 1.00 41.24 O ATOM 675 CB LEU A 42 -8.926 -1.665 2.622 1.00 55.13 C ATOM 676 CG LEU A 42 -7.855 -2.182 1.641 1.00 3.44 C ATOM 677 CD1 LEU A 42 -8.204 -3.540 1.097 1.00 64.02 C ATOM 678 CD2 LEU A 42 -7.612 -1.193 0.513 1.00 35.14 C ATOM 0 H LEU A 42 -7.064 -1.336 4.150 1.00 33.44 H new ATOM 0 HA LEU A 42 -8.588 0.448 2.469 1.00 0.25 H new ATOM 0 HB2 LEU A 42 -9.058 -2.399 3.417 1.00 55.13 H new ATOM 0 HB3 LEU A 42 -9.878 -1.591 2.096 1.00 55.13 H new ATOM 0 HG LEU A 42 -6.928 -2.283 2.206 1.00 3.44 H new ATOM 0 HD11 LEU A 42 -7.424 -3.868 0.410 1.00 64.02 H new ATOM 0 HD12 LEU A 42 -8.286 -4.251 1.919 1.00 64.02 H new ATOM 0 HD13 LEU A 42 -9.155 -3.486 0.567 1.00 64.02 H new ATOM 0 HD21 LEU A 42 -6.851 -1.589 -0.160 1.00 35.14 H new ATOM 0 HD22 LEU A 42 -8.539 -1.036 -0.039 1.00 35.14 H new ATOM 0 HD23 LEU A 42 -7.271 -0.244 0.928 1.00 35.14 H new ATOM 690 N LYS A 43 -10.680 0.805 3.742 1.00 14.52 N ATOM 691 CA LYS A 43 -11.789 1.287 4.517 1.00 13.05 C ATOM 692 C LYS A 43 -12.740 0.153 4.802 1.00 20.23 C ATOM 693 O LYS A 43 -12.973 -0.209 5.948 1.00 32.42 O ATOM 694 CB LYS A 43 -12.539 2.352 3.713 1.00 64.15 C ATOM 695 CG LYS A 43 -11.724 3.572 3.345 1.00 4.21 C ATOM 696 CD LYS A 43 -12.501 4.511 2.452 1.00 62.20 C ATOM 697 CE LYS A 43 -13.754 5.004 3.136 1.00 14.11 C ATOM 698 NZ LYS A 43 -14.534 5.910 2.282 1.00 24.32 N ATOM 0 H LYS A 43 -10.747 1.037 2.751 1.00 14.52 H new ATOM 0 HA LYS A 43 -11.417 1.706 5.452 1.00 13.05 H new ATOM 0 HB2 LYS A 43 -12.915 1.896 2.797 1.00 64.15 H new ATOM 0 HB3 LYS A 43 -13.407 2.674 4.288 1.00 64.15 H new ATOM 0 HG2 LYS A 43 -11.424 4.097 4.252 1.00 4.21 H new ATOM 0 HG3 LYS A 43 -10.810 3.261 2.839 1.00 4.21 H new ATOM 0 HD2 LYS A 43 -11.874 5.360 2.180 1.00 62.20 H new ATOM 0 HD3 LYS A 43 -12.766 4.001 1.526 1.00 62.20 H new ATOM 0 HE2 LYS A 43 -14.372 4.151 3.417 1.00 14.11 H new ATOM 0 HE3 LYS A 43 -13.484 5.519 4.058 1.00 14.11 H new ATOM 0 HZ1 LYS A 43 -15.384 6.223 2.793 1.00 24.32 H new ATOM 0 HZ2 LYS A 43 -13.955 6.738 2.034 1.00 24.32 H new ATOM 0 HZ3 LYS A 43 -14.816 5.412 1.414 1.00 24.32 H new ATOM 712 N ASN A 44 -13.254 -0.423 3.746 1.00 24.30 N ATOM 713 CA ASN A 44 -14.270 -1.443 3.853 1.00 21.01 C ATOM 714 C ASN A 44 -13.668 -2.777 4.214 1.00 42.31 C ATOM 715 O ASN A 44 -14.260 -3.554 4.957 1.00 61.54 O ATOM 716 CB ASN A 44 -15.096 -1.550 2.554 1.00 25.23 C ATOM 717 CG ASN A 44 -15.851 -0.264 2.191 1.00 61.25 C ATOM 718 OD1 ASN A 44 -15.415 0.846 2.494 1.00 54.33 O ATOM 719 ND2 ASN A 44 -16.969 -0.405 1.537 1.00 40.22 N ATOM 0 H ASN A 44 -12.982 -0.200 2.789 1.00 24.30 H new ATOM 0 HA ASN A 44 -14.945 -1.149 4.657 1.00 21.01 H new ATOM 0 HB2 ASN A 44 -14.430 -1.813 1.732 1.00 25.23 H new ATOM 0 HB3 ASN A 44 -15.813 -2.364 2.657 1.00 25.23 H new ATOM 0 HD21 ASN A 44 -17.507 0.417 1.263 1.00 40.22 H new ATOM 0 HD22 ASN A 44 -17.307 -1.338 1.299 1.00 40.22 H new ATOM 726 N ASN A 45 -12.482 -3.048 3.708 1.00 4.50 N ATOM 727 CA ASN A 45 -11.826 -4.319 4.004 1.00 22.43 C ATOM 728 C ASN A 45 -10.948 -4.198 5.260 1.00 30.21 C ATOM 729 O ASN A 45 -10.692 -5.182 5.940 1.00 60.35 O ATOM 730 CB ASN A 45 -11.029 -4.838 2.786 1.00 30.44 C ATOM 731 CG ASN A 45 -10.457 -6.246 2.984 1.00 25.11 C ATOM 732 OD1 ASN A 45 -11.013 -7.054 3.725 1.00 21.34 O ATOM 733 ND2 ASN A 45 -9.375 -6.559 2.306 1.00 60.11 N ATOM 0 H ASN A 45 -11.955 -2.422 3.100 1.00 4.50 H new ATOM 0 HA ASN A 45 -12.597 -5.060 4.214 1.00 22.43 H new ATOM 0 HB2 ASN A 45 -11.678 -4.838 1.910 1.00 30.44 H new ATOM 0 HB3 ASN A 45 -10.211 -4.148 2.576 1.00 30.44 H new ATOM 0 HD21 ASN A 45 -8.975 -7.494 2.387 1.00 60.11 H new ATOM 0 HD22 ASN A 45 -8.936 -5.867 1.699 1.00 60.11 H new ATOM 740 N ASN A 46 -10.485 -2.965 5.548 1.00 52.32 N ATOM 741 CA ASN A 46 -9.674 -2.626 6.776 1.00 30.14 C ATOM 742 C ASN A 46 -8.292 -3.283 6.791 1.00 2.45 C ATOM 743 O ASN A 46 -7.486 -3.038 7.681 1.00 34.03 O ATOM 744 CB ASN A 46 -10.492 -2.911 8.067 1.00 74.33 C ATOM 745 CG ASN A 46 -9.792 -2.522 9.366 1.00 20.45 C ATOM 746 OD1 ASN A 46 -9.087 -3.329 9.975 1.00 21.22 O ATOM 747 ND2 ASN A 46 -10.013 -1.312 9.814 1.00 43.13 N ATOM 0 H ASN A 46 -10.654 -2.160 4.944 1.00 52.32 H new ATOM 0 HA ASN A 46 -9.469 -1.556 6.741 1.00 30.14 H new ATOM 0 HB2 ASN A 46 -11.439 -2.375 8.006 1.00 74.33 H new ATOM 0 HB3 ASN A 46 -10.729 -3.974 8.103 1.00 74.33 H new ATOM 0 HD21 ASN A 46 -9.596 -1.010 10.695 1.00 43.13 H new ATOM 0 HD22 ASN A 46 -10.602 -0.671 9.283 1.00 43.13 H new ATOM 754 N ARG A 47 -7.992 -4.070 5.801 1.00 63.20 N ATOM 755 CA ARG A 47 -6.692 -4.646 5.736 1.00 32.44 C ATOM 756 C ARG A 47 -5.735 -3.659 5.224 1.00 24.41 C ATOM 757 O ARG A 47 -6.100 -2.754 4.475 1.00 60.03 O ATOM 758 CB ARG A 47 -6.616 -5.844 4.852 1.00 44.34 C ATOM 759 CG ARG A 47 -7.327 -7.058 5.331 1.00 53.13 C ATOM 760 CD ARG A 47 -6.982 -8.174 4.404 1.00 50.02 C ATOM 761 NE ARG A 47 -5.539 -8.489 4.439 1.00 40.42 N ATOM 762 CZ ARG A 47 -4.890 -9.234 3.532 1.00 15.43 C ATOM 763 NH1 ARG A 47 -5.552 -9.796 2.533 1.00 61.14 N ATOM 764 NH2 ARG A 47 -3.571 -9.403 3.634 1.00 13.31 N ATOM 0 H ARG A 47 -8.623 -4.322 5.040 1.00 63.20 H new ATOM 0 HA ARG A 47 -6.454 -4.957 6.753 1.00 32.44 H new ATOM 0 HB2 ARG A 47 -7.017 -5.575 3.875 1.00 44.34 H new ATOM 0 HB3 ARG A 47 -5.566 -6.097 4.707 1.00 44.34 H new ATOM 0 HG2 ARG A 47 -7.028 -7.300 6.351 1.00 53.13 H new ATOM 0 HG3 ARG A 47 -8.404 -6.891 5.346 1.00 53.13 H new ATOM 0 HD2 ARG A 47 -7.555 -9.061 4.674 1.00 50.02 H new ATOM 0 HD3 ARG A 47 -7.271 -7.905 3.388 1.00 50.02 H new ATOM 0 HE ARG A 47 -4.994 -8.110 5.213 1.00 40.42 H new ATOM 0 HH11 ARG A 47 -6.560 -9.663 2.451 1.00 61.14 H new ATOM 0 HH12 ARG A 47 -5.054 -10.362 1.846 1.00 61.14 H new ATOM 0 HH21 ARG A 47 -3.059 -8.966 4.400 1.00 13.31 H new ATOM 0 HH22 ARG A 47 -3.075 -9.969 2.946 1.00 13.31 H new ATOM 778 N GLN A 48 -4.541 -3.819 5.607 1.00 70.33 N ATOM 779 CA GLN A 48 -3.527 -3.013 5.153 1.00 63.44 C ATOM 780 C GLN A 48 -2.645 -3.838 4.270 1.00 3.41 C ATOM 781 O GLN A 48 -2.035 -4.827 4.699 1.00 2.24 O ATOM 782 CB GLN A 48 -2.822 -2.345 6.322 1.00 11.21 C ATOM 783 CG GLN A 48 -1.649 -1.541 5.945 1.00 25.31 C ATOM 784 CD GLN A 48 -1.285 -0.517 6.999 1.00 43.44 C ATOM 785 OE1 GLN A 48 -2.162 0.016 7.691 1.00 3.42 O ATOM 786 NE2 GLN A 48 -0.016 -0.239 7.152 1.00 14.33 N ATOM 0 H GLN A 48 -4.245 -4.540 6.265 1.00 70.33 H new ATOM 0 HA GLN A 48 -3.900 -2.185 4.550 1.00 63.44 H new ATOM 0 HB2 GLN A 48 -3.534 -1.705 6.842 1.00 11.21 H new ATOM 0 HB3 GLN A 48 -2.509 -3.113 7.029 1.00 11.21 H new ATOM 0 HG2 GLN A 48 -0.799 -2.202 5.776 1.00 25.31 H new ATOM 0 HG3 GLN A 48 -1.849 -1.032 5.002 1.00 25.31 H new ATOM 0 HE21 GLN A 48 0.681 -0.697 6.564 1.00 14.33 H new ATOM 0 HE22 GLN A 48 0.277 0.436 7.859 1.00 14.33 H new ATOM 795 N VAL A 49 -2.606 -3.446 3.048 1.00 33.14 N ATOM 796 CA VAL A 49 -1.942 -4.164 2.011 1.00 75.22 C ATOM 797 C VAL A 49 -0.963 -3.271 1.319 1.00 64.31 C ATOM 798 O VAL A 49 -0.789 -2.110 1.706 1.00 11.23 O ATOM 799 CB VAL A 49 -2.956 -4.719 0.971 1.00 25.40 C ATOM 800 CG1 VAL A 49 -3.863 -5.767 1.607 1.00 10.10 C ATOM 801 CG2 VAL A 49 -3.800 -3.584 0.377 1.00 23.40 C ATOM 0 H VAL A 49 -3.050 -2.586 2.727 1.00 33.14 H new ATOM 0 HA VAL A 49 -1.419 -5.004 2.468 1.00 75.22 H new ATOM 0 HB VAL A 49 -2.389 -5.190 0.168 1.00 25.40 H new ATOM 0 HG11 VAL A 49 -4.564 -6.142 0.862 1.00 10.10 H new ATOM 0 HG12 VAL A 49 -3.258 -6.592 1.983 1.00 10.10 H new ATOM 0 HG13 VAL A 49 -4.416 -5.317 2.432 1.00 10.10 H new ATOM 0 HG21 VAL A 49 -4.503 -3.994 -0.348 1.00 23.40 H new ATOM 0 HG22 VAL A 49 -4.351 -3.085 1.174 1.00 23.40 H new ATOM 0 HG23 VAL A 49 -3.147 -2.865 -0.118 1.00 23.40 H new ATOM 811 N CYS A 50 -0.341 -3.781 0.311 1.00 12.32 N ATOM 812 CA CYS A 50 0.630 -3.034 -0.396 1.00 12.51 C ATOM 813 C CYS A 50 0.125 -2.761 -1.793 1.00 33.21 C ATOM 814 O CYS A 50 -0.621 -3.558 -2.356 1.00 54.02 O ATOM 815 CB CYS A 50 1.938 -3.790 -0.413 1.00 21.30 C ATOM 816 SG CYS A 50 2.418 -4.377 1.265 1.00 61.24 S ATOM 0 H CYS A 50 -0.494 -4.726 -0.042 1.00 12.32 H new ATOM 0 HA CYS A 50 0.805 -2.077 0.096 1.00 12.51 H new ATOM 0 HB2 CYS A 50 1.854 -4.644 -1.085 1.00 21.30 H new ATOM 0 HB3 CYS A 50 2.723 -3.147 -0.810 1.00 21.30 H new ATOM 821 N ILE A 51 0.504 -1.651 -2.328 1.00 13.24 N ATOM 822 CA ILE A 51 0.063 -1.220 -3.614 1.00 73.33 C ATOM 823 C ILE A 51 1.241 -1.114 -4.562 1.00 15.22 C ATOM 824 O ILE A 51 2.351 -0.744 -4.155 1.00 44.34 O ATOM 825 CB ILE A 51 -0.673 0.145 -3.520 1.00 11.11 C ATOM 826 CG1 ILE A 51 -1.899 0.030 -2.619 1.00 51.00 C ATOM 827 CG2 ILE A 51 -1.060 0.664 -4.885 1.00 15.31 C ATOM 828 CD1 ILE A 51 -2.747 1.292 -2.578 1.00 30.43 C ATOM 0 H ILE A 51 1.145 -1.001 -1.873 1.00 13.24 H new ATOM 0 HA ILE A 51 -0.638 -1.960 -4.000 1.00 73.33 H new ATOM 0 HB ILE A 51 0.018 0.864 -3.080 1.00 11.11 H new ATOM 0 HG12 ILE A 51 -2.515 -0.800 -2.963 1.00 51.00 H new ATOM 0 HG13 ILE A 51 -1.574 -0.212 -1.607 1.00 51.00 H new ATOM 0 HG21 ILE A 51 -1.572 1.620 -4.779 1.00 15.31 H new ATOM 0 HG22 ILE A 51 -0.164 0.798 -5.491 1.00 15.31 H new ATOM 0 HG23 ILE A 51 -1.723 -0.051 -5.372 1.00 15.31 H new ATOM 0 HD11 ILE A 51 -3.600 1.136 -1.918 1.00 30.43 H new ATOM 0 HD12 ILE A 51 -2.147 2.122 -2.205 1.00 30.43 H new ATOM 0 HD13 ILE A 51 -3.103 1.524 -3.582 1.00 30.43 H new ATOM 840 N ASP A 52 1.002 -1.473 -5.800 1.00 70.05 N ATOM 841 CA ASP A 52 2.006 -1.398 -6.835 1.00 24.03 C ATOM 842 C ASP A 52 2.149 0.033 -7.319 1.00 13.15 C ATOM 843 O ASP A 52 1.154 0.688 -7.664 1.00 60.53 O ATOM 844 CB ASP A 52 1.627 -2.315 -7.982 1.00 41.13 C ATOM 845 CG ASP A 52 2.622 -2.294 -9.127 1.00 12.20 C ATOM 846 OD1 ASP A 52 2.467 -1.472 -10.036 1.00 24.42 O ATOM 847 OD2 ASP A 52 3.564 -3.123 -9.140 1.00 73.02 O ATOM 0 H ASP A 52 0.101 -1.827 -6.120 1.00 70.05 H new ATOM 0 HA ASP A 52 2.965 -1.721 -6.431 1.00 24.03 H new ATOM 0 HB2 ASP A 52 1.538 -3.335 -7.607 1.00 41.13 H new ATOM 0 HB3 ASP A 52 0.646 -2.027 -8.358 1.00 41.13 H new ATOM 852 N PRO A 53 3.384 0.543 -7.358 1.00 34.24 N ATOM 853 CA PRO A 53 3.668 1.930 -7.739 1.00 32.21 C ATOM 854 C PRO A 53 3.429 2.252 -9.223 1.00 12.32 C ATOM 855 O PRO A 53 3.704 3.367 -9.662 1.00 12.51 O ATOM 856 CB PRO A 53 5.149 2.104 -7.377 1.00 61.41 C ATOM 857 CG PRO A 53 5.715 0.727 -7.443 1.00 63.23 C ATOM 858 CD PRO A 53 4.618 -0.193 -7.005 1.00 35.23 C ATOM 0 HA PRO A 53 2.993 2.613 -7.224 1.00 32.21 H new ATOM 0 HB2 PRO A 53 5.652 2.773 -8.075 1.00 61.41 H new ATOM 0 HB3 PRO A 53 5.266 2.534 -6.382 1.00 61.41 H new ATOM 0 HG2 PRO A 53 6.043 0.488 -8.455 1.00 63.23 H new ATOM 0 HG3 PRO A 53 6.586 0.632 -6.794 1.00 63.23 H new ATOM 0 HD2 PRO A 53 4.672 -1.154 -7.517 1.00 35.23 H new ATOM 0 HD3 PRO A 53 4.670 -0.398 -5.936 1.00 35.23 H new ATOM 866 N LYS A 54 2.929 1.298 -9.991 1.00 61.41 N ATOM 867 CA LYS A 54 2.647 1.544 -11.387 1.00 25.40 C ATOM 868 C LYS A 54 1.163 1.594 -11.695 1.00 71.34 C ATOM 869 O LYS A 54 0.783 1.682 -12.871 1.00 23.12 O ATOM 870 CB LYS A 54 3.285 0.525 -12.290 1.00 13.22 C ATOM 871 CG LYS A 54 4.795 0.535 -12.337 1.00 74.42 C ATOM 872 CD LYS A 54 5.282 -0.451 -13.384 1.00 3.43 C ATOM 873 CE LYS A 54 4.666 -0.129 -14.742 1.00 75.40 C ATOM 874 NZ LYS A 54 5.103 -1.038 -15.802 1.00 71.52 N ATOM 0 H LYS A 54 2.713 0.354 -9.670 1.00 61.41 H new ATOM 0 HA LYS A 54 3.079 2.525 -11.582 1.00 25.40 H new ATOM 0 HB2 LYS A 54 2.958 -0.466 -11.975 1.00 13.22 H new ATOM 0 HB3 LYS A 54 2.909 0.679 -13.301 1.00 13.22 H new ATOM 0 HG2 LYS A 54 5.154 1.537 -12.572 1.00 74.42 H new ATOM 0 HG3 LYS A 54 5.200 0.272 -11.360 1.00 74.42 H new ATOM 0 HD2 LYS A 54 6.369 -0.412 -13.452 1.00 3.43 H new ATOM 0 HD3 LYS A 54 5.017 -1.466 -13.088 1.00 3.43 H new ATOM 0 HE2 LYS A 54 3.580 -0.171 -14.661 1.00 75.40 H new ATOM 0 HE3 LYS A 54 4.925 0.893 -15.019 1.00 75.40 H new ATOM 0 HZ1 LYS A 54 4.651 -0.768 -16.699 1.00 71.52 H new ATOM 0 HZ2 LYS A 54 6.136 -0.981 -15.904 1.00 71.52 H new ATOM 0 HZ3 LYS A 54 4.833 -2.012 -15.557 1.00 71.52 H new ATOM 888 N LEU A 55 0.320 1.514 -10.679 1.00 30.04 N ATOM 889 CA LEU A 55 -1.105 1.641 -10.888 1.00 31.43 C ATOM 890 C LEU A 55 -1.425 2.979 -11.529 1.00 71.23 C ATOM 891 O LEU A 55 -0.776 3.987 -11.228 1.00 2.51 O ATOM 892 CB LEU A 55 -1.866 1.485 -9.592 1.00 24.32 C ATOM 893 CG LEU A 55 -1.936 0.099 -8.970 1.00 74.51 C ATOM 894 CD1 LEU A 55 -2.781 0.135 -7.724 1.00 62.43 C ATOM 895 CD2 LEU A 55 -2.518 -0.888 -9.941 1.00 62.30 C ATOM 0 H LEU A 55 0.599 1.363 -9.710 1.00 30.04 H new ATOM 0 HA LEU A 55 -1.419 0.842 -11.559 1.00 31.43 H new ATOM 0 HB2 LEU A 55 -1.420 2.158 -8.860 1.00 24.32 H new ATOM 0 HB3 LEU A 55 -2.887 1.828 -9.760 1.00 24.32 H new ATOM 0 HG LEU A 55 -0.923 -0.213 -8.714 1.00 74.51 H new ATOM 0 HD11 LEU A 55 -2.825 -0.862 -7.286 1.00 62.43 H new ATOM 0 HD12 LEU A 55 -2.342 0.828 -7.006 1.00 62.43 H new ATOM 0 HD13 LEU A 55 -3.788 0.465 -7.977 1.00 62.43 H new ATOM 0 HD21 LEU A 55 -2.560 -1.873 -9.477 1.00 62.30 H new ATOM 0 HD22 LEU A 55 -3.524 -0.575 -10.219 1.00 62.30 H new ATOM 0 HD23 LEU A 55 -1.893 -0.933 -10.833 1.00 62.30 H new ATOM 907 N LYS A 56 -2.425 2.998 -12.385 1.00 53.55 N ATOM 908 CA LYS A 56 -2.720 4.179 -13.175 1.00 72.03 C ATOM 909 C LYS A 56 -3.246 5.289 -12.264 1.00 4.30 C ATOM 910 O LYS A 56 -2.811 6.436 -12.362 1.00 63.03 O ATOM 911 CB LYS A 56 -3.718 3.839 -14.318 1.00 1.53 C ATOM 912 CG LYS A 56 -3.722 4.823 -15.516 1.00 12.03 C ATOM 913 CD LYS A 56 -4.169 6.238 -15.164 1.00 34.14 C ATOM 914 CE LYS A 56 -4.034 7.165 -16.364 1.00 51.52 C ATOM 915 NZ LYS A 56 -4.492 8.537 -16.066 1.00 4.04 N ATOM 0 H LYS A 56 -3.049 2.209 -12.553 1.00 53.55 H new ATOM 0 HA LYS A 56 -1.806 4.537 -13.648 1.00 72.03 H new ATOM 0 HB2 LYS A 56 -3.489 2.841 -14.691 1.00 1.53 H new ATOM 0 HB3 LYS A 56 -4.724 3.800 -13.899 1.00 1.53 H new ATOM 0 HG2 LYS A 56 -2.718 4.866 -15.939 1.00 12.03 H new ATOM 0 HG3 LYS A 56 -4.378 4.430 -16.292 1.00 12.03 H new ATOM 0 HD2 LYS A 56 -5.205 6.223 -14.826 1.00 34.14 H new ATOM 0 HD3 LYS A 56 -3.569 6.618 -14.337 1.00 34.14 H new ATOM 0 HE2 LYS A 56 -2.992 7.193 -16.683 1.00 51.52 H new ATOM 0 HE3 LYS A 56 -4.612 6.764 -17.197 1.00 51.52 H new ATOM 0 HZ1 LYS A 56 -4.350 9.140 -16.902 1.00 4.04 H new ATOM 0 HZ2 LYS A 56 -5.502 8.520 -15.819 1.00 4.04 H new ATOM 0 HZ3 LYS A 56 -3.947 8.919 -15.267 1.00 4.04 H new ATOM 929 N TRP A 57 -4.144 4.947 -11.341 1.00 33.01 N ATOM 930 CA TRP A 57 -4.659 5.961 -10.432 1.00 74.43 C ATOM 931 C TRP A 57 -3.568 6.371 -9.433 1.00 64.23 C ATOM 932 O TRP A 57 -3.597 7.458 -8.856 1.00 65.12 O ATOM 933 CB TRP A 57 -5.958 5.530 -9.728 1.00 20.20 C ATOM 934 CG TRP A 57 -5.838 4.423 -8.722 1.00 12.13 C ATOM 935 CD1 TRP A 57 -5.961 3.080 -8.931 1.00 23.23 C ATOM 936 CD2 TRP A 57 -5.604 4.588 -7.326 1.00 33.31 C ATOM 937 NE1 TRP A 57 -5.825 2.410 -7.750 1.00 71.35 N ATOM 938 CE2 TRP A 57 -5.598 3.314 -6.747 1.00 61.34 C ATOM 939 CE3 TRP A 57 -5.395 5.702 -6.515 1.00 22.21 C ATOM 940 CZ2 TRP A 57 -5.398 3.120 -5.387 1.00 62.23 C ATOM 941 CZ3 TRP A 57 -5.195 5.513 -5.174 1.00 15.54 C ATOM 942 CH2 TRP A 57 -5.197 4.241 -4.619 1.00 15.03 C ATOM 0 H TRP A 57 -4.518 4.008 -11.207 1.00 33.01 H new ATOM 0 HA TRP A 57 -4.930 6.833 -11.027 1.00 74.43 H new ATOM 0 HB2 TRP A 57 -6.380 6.401 -9.228 1.00 20.20 H new ATOM 0 HB3 TRP A 57 -6.674 5.222 -10.490 1.00 20.20 H new ATOM 0 HD1 TRP A 57 -6.140 2.616 -9.890 1.00 23.23 H new ATOM 0 HE1 TRP A 57 -5.883 1.398 -7.633 1.00 71.35 H new ATOM 0 HE3 TRP A 57 -5.391 6.696 -6.937 1.00 22.21 H new ATOM 0 HZ2 TRP A 57 -5.400 2.131 -4.952 1.00 62.23 H new ATOM 0 HZ3 TRP A 57 -5.033 6.369 -4.536 1.00 15.54 H new ATOM 0 HH2 TRP A 57 -5.037 4.130 -3.557 1.00 15.03 H new ATOM 953 N ILE A 58 -2.602 5.492 -9.255 1.00 54.32 N ATOM 954 CA ILE A 58 -1.446 5.776 -8.447 1.00 41.45 C ATOM 955 C ILE A 58 -0.566 6.787 -9.158 1.00 4.32 C ATOM 956 O ILE A 58 -0.004 7.661 -8.529 1.00 52.01 O ATOM 957 CB ILE A 58 -0.662 4.478 -8.078 1.00 73.12 C ATOM 958 CG1 ILE A 58 -1.422 3.648 -7.034 1.00 24.01 C ATOM 959 CG2 ILE A 58 0.766 4.741 -7.636 1.00 51.01 C ATOM 960 CD1 ILE A 58 -1.645 4.361 -5.709 1.00 34.31 C ATOM 0 H ILE A 58 -2.602 4.560 -9.670 1.00 54.32 H new ATOM 0 HA ILE A 58 -1.778 6.208 -7.503 1.00 41.45 H new ATOM 0 HB ILE A 58 -0.591 3.897 -8.998 1.00 73.12 H new ATOM 0 HG12 ILE A 58 -2.390 3.364 -7.447 1.00 24.01 H new ATOM 0 HG13 ILE A 58 -0.871 2.726 -6.849 1.00 24.01 H new ATOM 0 HG21 ILE A 58 1.252 3.796 -7.395 1.00 51.01 H new ATOM 0 HG22 ILE A 58 1.311 5.234 -8.441 1.00 51.01 H new ATOM 0 HG23 ILE A 58 0.762 5.382 -6.754 1.00 51.01 H new ATOM 0 HD11 ILE A 58 -2.189 3.704 -5.030 1.00 34.31 H new ATOM 0 HD12 ILE A 58 -0.682 4.621 -5.269 1.00 34.31 H new ATOM 0 HD13 ILE A 58 -2.224 5.269 -5.877 1.00 34.31 H new ATOM 972 N GLN A 59 -0.489 6.698 -10.481 1.00 24.21 N ATOM 973 CA GLN A 59 0.282 7.668 -11.247 1.00 24.31 C ATOM 974 C GLN A 59 -0.340 9.051 -11.058 1.00 60.05 C ATOM 975 O GLN A 59 0.368 10.049 -10.905 1.00 31.35 O ATOM 976 CB GLN A 59 0.357 7.312 -12.741 1.00 31.23 C ATOM 977 CG GLN A 59 0.921 5.927 -13.056 1.00 42.25 C ATOM 978 CD GLN A 59 2.258 5.643 -12.393 1.00 2.12 C ATOM 979 OE1 GLN A 59 3.329 5.934 -12.942 1.00 10.22 O ATOM 980 NE2 GLN A 59 2.206 5.050 -11.234 1.00 54.32 N ATOM 0 H GLN A 59 -0.944 5.975 -11.038 1.00 24.21 H new ATOM 0 HA GLN A 59 1.307 7.659 -10.875 1.00 24.31 H new ATOM 0 HB2 GLN A 59 -0.645 7.383 -13.165 1.00 31.23 H new ATOM 0 HB3 GLN A 59 0.970 8.059 -13.245 1.00 31.23 H new ATOM 0 HG2 GLN A 59 0.202 5.172 -12.740 1.00 42.25 H new ATOM 0 HG3 GLN A 59 1.033 5.828 -14.136 1.00 42.25 H new ATOM 0 HE21 GLN A 59 1.303 4.827 -10.815 1.00 54.32 H new ATOM 0 HE22 GLN A 59 3.068 4.809 -10.745 1.00 54.32 H new ATOM 989 N GLU A 60 -1.678 9.079 -11.029 1.00 20.31 N ATOM 990 CA GLU A 60 -2.447 10.296 -10.758 1.00 61.34 C ATOM 991 C GLU A 60 -2.054 10.832 -9.370 1.00 23.35 C ATOM 992 O GLU A 60 -1.756 12.042 -9.189 1.00 21.11 O ATOM 993 CB GLU A 60 -3.952 9.965 -10.726 1.00 1.32 C ATOM 994 CG GLU A 60 -4.520 9.310 -11.978 1.00 23.01 C ATOM 995 CD GLU A 60 -4.449 10.182 -13.189 1.00 35.20 C ATOM 996 OE1 GLU A 60 -5.306 11.068 -13.338 1.00 64.30 O ATOM 997 OE2 GLU A 60 -3.558 9.984 -14.028 1.00 32.05 O ATOM 0 H GLU A 60 -2.257 8.256 -11.193 1.00 20.31 H new ATOM 0 HA GLU A 60 -2.240 11.031 -11.536 1.00 61.34 H new ATOM 0 HB2 GLU A 60 -4.141 9.306 -9.878 1.00 1.32 H new ATOM 0 HB3 GLU A 60 -4.502 10.887 -10.541 1.00 1.32 H new ATOM 0 HG2 GLU A 60 -3.977 8.385 -12.173 1.00 23.01 H new ATOM 0 HG3 GLU A 60 -5.560 9.037 -11.796 1.00 23.01 H new ATOM 1004 N TYR A 61 -2.057 9.919 -8.395 1.00 45.15 N ATOM 1005 CA TYR A 61 -1.727 10.230 -7.016 1.00 1.42 C ATOM 1006 C TYR A 61 -0.301 10.778 -6.908 1.00 15.54 C ATOM 1007 O TYR A 61 -0.074 11.776 -6.247 1.00 34.01 O ATOM 1008 CB TYR A 61 -1.920 8.988 -6.114 1.00 63.44 C ATOM 1009 CG TYR A 61 -1.699 9.246 -4.633 1.00 4.12 C ATOM 1010 CD1 TYR A 61 -2.694 9.829 -3.859 1.00 12.51 C ATOM 1011 CD2 TYR A 61 -0.496 8.921 -4.013 1.00 2.34 C ATOM 1012 CE1 TYR A 61 -2.502 10.079 -2.512 1.00 54.35 C ATOM 1013 CE2 TYR A 61 -0.296 9.173 -2.668 1.00 54.13 C ATOM 1014 CZ TYR A 61 -1.302 9.749 -1.923 1.00 42.51 C ATOM 1015 OH TYR A 61 -1.099 10.010 -0.580 1.00 42.13 O ATOM 0 H TYR A 61 -2.291 8.938 -8.549 1.00 45.15 H new ATOM 0 HA TYR A 61 -2.408 11.006 -6.667 1.00 1.42 H new ATOM 0 HB2 TYR A 61 -2.930 8.604 -6.256 1.00 63.44 H new ATOM 0 HB3 TYR A 61 -1.233 8.207 -6.441 1.00 63.44 H new ATOM 0 HD1 TYR A 61 -3.636 10.092 -4.318 1.00 12.51 H new ATOM 0 HD2 TYR A 61 0.294 8.465 -4.591 1.00 2.34 H new ATOM 0 HE1 TYR A 61 -3.289 10.530 -1.926 1.00 54.35 H new ATOM 0 HE2 TYR A 61 0.645 8.919 -2.203 1.00 54.13 H new ATOM 0 HH TYR A 61 -0.201 9.715 -0.322 1.00 42.13 H new ATOM 1025 N LEU A 62 0.640 10.132 -7.580 1.00 3.34 N ATOM 1026 CA LEU A 62 2.033 10.575 -7.589 1.00 71.42 C ATOM 1027 C LEU A 62 2.220 11.924 -8.241 1.00 74.11 C ATOM 1028 O LEU A 62 2.957 12.750 -7.726 1.00 50.10 O ATOM 1029 CB LEU A 62 2.995 9.527 -8.166 1.00 34.30 C ATOM 1030 CG LEU A 62 3.471 8.425 -7.193 1.00 43.03 C ATOM 1031 CD1 LEU A 62 2.325 7.684 -6.563 1.00 43.43 C ATOM 1032 CD2 LEU A 62 4.395 7.471 -7.900 1.00 1.33 C ATOM 0 H LEU A 62 0.466 9.292 -8.132 1.00 3.34 H new ATOM 0 HA LEU A 62 2.298 10.696 -6.539 1.00 71.42 H new ATOM 0 HB2 LEU A 62 2.509 9.047 -9.015 1.00 34.30 H new ATOM 0 HB3 LEU A 62 3.873 10.045 -8.553 1.00 34.30 H new ATOM 0 HG LEU A 62 4.013 8.916 -6.385 1.00 43.03 H new ATOM 0 HD11 LEU A 62 2.712 6.921 -5.888 1.00 43.43 H new ATOM 0 HD12 LEU A 62 1.704 8.383 -6.002 1.00 43.43 H new ATOM 0 HD13 LEU A 62 1.726 7.210 -7.341 1.00 43.43 H new ATOM 0 HD21 LEU A 62 4.723 6.699 -7.204 1.00 1.33 H new ATOM 0 HD22 LEU A 62 3.870 7.007 -8.735 1.00 1.33 H new ATOM 0 HD23 LEU A 62 5.262 8.015 -8.274 1.00 1.33 H new ATOM 1044 N GLU A 63 1.536 12.171 -9.350 1.00 51.40 N ATOM 1045 CA GLU A 63 1.627 13.483 -9.994 1.00 62.05 C ATOM 1046 C GLU A 63 1.187 14.574 -9.034 1.00 1.21 C ATOM 1047 O GLU A 63 1.911 15.575 -8.819 1.00 72.24 O ATOM 1048 CB GLU A 63 0.821 13.560 -11.290 1.00 10.41 C ATOM 1049 CG GLU A 63 1.333 12.661 -12.398 1.00 44.24 C ATOM 1050 CD GLU A 63 0.575 12.858 -13.680 1.00 63.14 C ATOM 1051 OE1 GLU A 63 0.864 13.837 -14.402 1.00 32.32 O ATOM 1052 OE2 GLU A 63 -0.330 12.064 -13.985 1.00 52.55 O ATOM 0 H GLU A 63 0.925 11.501 -9.817 1.00 51.40 H new ATOM 0 HA GLU A 63 2.673 13.634 -10.260 1.00 62.05 H new ATOM 0 HB2 GLU A 63 -0.215 13.298 -11.076 1.00 10.41 H new ATOM 0 HB3 GLU A 63 0.823 14.591 -11.644 1.00 10.41 H new ATOM 0 HG2 GLU A 63 2.391 12.862 -12.568 1.00 44.24 H new ATOM 0 HG3 GLU A 63 1.253 11.620 -12.086 1.00 44.24 H new ATOM 1059 N LYS A 64 0.034 14.375 -8.401 1.00 64.25 N ATOM 1060 CA LYS A 64 -0.435 15.371 -7.481 1.00 54.44 C ATOM 1061 C LYS A 64 0.392 15.369 -6.199 1.00 64.13 C ATOM 1062 O LYS A 64 0.414 16.343 -5.496 1.00 14.13 O ATOM 1063 CB LYS A 64 -1.917 15.255 -7.181 1.00 14.45 C ATOM 1064 CG LYS A 64 -2.320 14.104 -6.331 1.00 64.52 C ATOM 1065 CD LYS A 64 -3.802 14.114 -6.157 1.00 64.24 C ATOM 1066 CE LYS A 64 -4.244 13.098 -5.149 1.00 31.42 C ATOM 1067 NZ LYS A 64 -3.798 13.443 -3.784 1.00 11.23 N ATOM 0 H LYS A 64 -0.566 13.557 -8.511 1.00 64.25 H new ATOM 0 HA LYS A 64 -0.300 16.333 -7.976 1.00 54.44 H new ATOM 0 HB2 LYS A 64 -2.242 16.174 -6.692 1.00 14.45 H new ATOM 0 HB3 LYS A 64 -2.455 15.189 -8.127 1.00 14.45 H new ATOM 0 HG2 LYS A 64 -2.003 13.168 -6.792 1.00 64.52 H new ATOM 0 HG3 LYS A 64 -1.828 14.164 -5.360 1.00 64.52 H new ATOM 0 HD2 LYS A 64 -4.125 15.106 -5.841 1.00 64.24 H new ATOM 0 HD3 LYS A 64 -4.283 13.912 -7.114 1.00 64.24 H new ATOM 0 HE2 LYS A 64 -5.331 13.019 -5.166 1.00 31.42 H new ATOM 0 HE3 LYS A 64 -3.849 12.120 -5.423 1.00 31.42 H new ATOM 0 HZ1 LYS A 64 -4.348 12.897 -3.091 1.00 11.23 H new ATOM 0 HZ2 LYS A 64 -2.788 13.216 -3.681 1.00 11.23 H new ATOM 0 HZ3 LYS A 64 -3.943 14.459 -3.618 1.00 11.23 H new ATOM 1081 N ALA A 65 1.084 14.257 -5.926 1.00 15.32 N ATOM 1082 CA ALA A 65 1.963 14.155 -4.762 1.00 61.22 C ATOM 1083 C ALA A 65 3.167 15.043 -4.934 1.00 23.11 C ATOM 1084 O ALA A 65 3.565 15.747 -4.010 1.00 30.43 O ATOM 1085 CB ALA A 65 2.399 12.718 -4.512 1.00 42.23 C ATOM 0 H ALA A 65 1.050 13.414 -6.499 1.00 15.32 H new ATOM 0 HA ALA A 65 1.397 14.487 -3.891 1.00 61.22 H new ATOM 0 HB1 ALA A 65 3.051 12.682 -3.639 1.00 42.23 H new ATOM 0 HB2 ALA A 65 1.521 12.097 -4.335 1.00 42.23 H new ATOM 0 HB3 ALA A 65 2.938 12.344 -5.383 1.00 42.23 H new ATOM 1091 N LEU A 66 3.757 15.010 -6.123 1.00 4.15 N ATOM 1092 CA LEU A 66 4.865 15.896 -6.422 1.00 54.34 C ATOM 1093 C LEU A 66 4.400 17.330 -6.448 1.00 33.21 C ATOM 1094 O LEU A 66 5.130 18.228 -6.040 1.00 43.41 O ATOM 1095 CB LEU A 66 5.630 15.521 -7.709 1.00 73.45 C ATOM 1096 CG LEU A 66 6.634 14.337 -7.636 1.00 0.03 C ATOM 1097 CD1 LEU A 66 7.713 14.610 -6.609 1.00 42.54 C ATOM 1098 CD2 LEU A 66 5.957 13.011 -7.355 1.00 4.02 C ATOM 0 H LEU A 66 3.488 14.386 -6.884 1.00 4.15 H new ATOM 0 HA LEU A 66 5.587 15.775 -5.615 1.00 54.34 H new ATOM 0 HB2 LEU A 66 4.895 15.290 -8.480 1.00 73.45 H new ATOM 0 HB3 LEU A 66 6.176 16.403 -8.043 1.00 73.45 H new ATOM 0 HG LEU A 66 7.093 14.256 -8.621 1.00 0.03 H new ATOM 0 HD11 LEU A 66 8.404 13.768 -6.575 1.00 42.54 H new ATOM 0 HD12 LEU A 66 8.256 15.515 -6.883 1.00 42.54 H new ATOM 0 HD13 LEU A 66 7.256 14.744 -5.628 1.00 42.54 H new ATOM 0 HD21 LEU A 66 6.707 12.221 -7.315 1.00 4.02 H new ATOM 0 HD22 LEU A 66 5.435 13.064 -6.400 1.00 4.02 H new ATOM 0 HD23 LEU A 66 5.242 12.793 -8.148 1.00 4.02 H new