USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 515 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 121:sc= 1.05 USER MOD Set 1.2: A 37 GLN : amide:sc= -1.5! C(o=-0.44!,f=-5.9!) USER MOD Set 2.1: A 22 ASN : amide:sc= 0.428 K(o=1.6,f=-3.3!) USER MOD Set 2.2: A 44 ASN : amide:sc= 1.19 K(o=1.6,f=-0.56) USER MOD Single : A 16 SER OG : rot 11:sc= 1.03 USER MOD Single : A 17 HIS : no HD1:sc= -0.13 X(o=-0.13,f=-0.1) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc=-0.00432 (180deg=-0.119) USER MOD Single : A 25 HIS : no HE2:sc= -2.77! C(o=-2.8!,f=-4.3!) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 1.27 (180deg=1.21) USER MOD Single : A 30 ASN : amide:sc= -0.044 K(o=-0.044,f=-0.87) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -169:sc= 0.538 (180deg=0.477) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0.895 K(o=0.9,f=-7.2!) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 61 TYR OH : rot 165:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -156:sc= 1.76 (180deg=1.27) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 -1.626 -6.990 -0.377 1.00 41.32 N ATOM 140 CA CYS A 9 -0.952 -5.743 -0.274 1.00 64.54 C ATOM 141 C CYS A 9 -1.826 -4.828 0.561 1.00 13.04 C ATOM 142 O CYS A 9 -2.989 -4.619 0.217 1.00 41.53 O ATOM 143 CB CYS A 9 -0.758 -5.133 -1.670 1.00 14.54 C ATOM 144 SG CYS A 9 0.057 -6.238 -2.872 1.00 70.34 S ATOM 0 HA CYS A 9 0.029 -5.874 0.183 1.00 64.54 H new ATOM 0 HB2 CYS A 9 -1.732 -4.843 -2.064 1.00 14.54 H new ATOM 0 HB3 CYS A 9 -0.168 -4.221 -1.576 1.00 14.54 H new ATOM 149 N PRO A 10 -1.304 -4.315 1.699 1.00 30.14 N ATOM 150 CA PRO A 10 -2.042 -3.380 2.567 1.00 12.32 C ATOM 151 C PRO A 10 -2.639 -2.228 1.760 1.00 74.34 C ATOM 152 O PRO A 10 -3.814 -1.875 1.911 1.00 53.41 O ATOM 153 CB PRO A 10 -0.965 -2.854 3.514 1.00 31.13 C ATOM 154 CG PRO A 10 0.052 -3.943 3.578 1.00 74.41 C ATOM 155 CD PRO A 10 0.026 -4.641 2.244 1.00 24.33 C ATOM 0 HA PRO A 10 -2.879 -3.856 3.077 1.00 12.32 H new ATOM 0 HB2 PRO A 10 -0.529 -1.927 3.141 1.00 31.13 H new ATOM 0 HB3 PRO A 10 -1.376 -2.639 4.500 1.00 31.13 H new ATOM 0 HG2 PRO A 10 1.042 -3.536 3.782 1.00 74.41 H new ATOM 0 HG3 PRO A 10 -0.178 -4.640 4.384 1.00 74.41 H new ATOM 0 HD2 PRO A 10 0.823 -4.285 1.591 1.00 24.33 H new ATOM 0 HD3 PRO A 10 0.160 -5.717 2.354 1.00 24.33 H new ATOM 163 N CYS A 11 -1.836 -1.671 0.889 1.00 1.51 N ATOM 164 CA CYS A 11 -2.271 -0.604 0.049 1.00 42.15 C ATOM 165 C CYS A 11 -2.456 -1.074 -1.376 1.00 13.24 C ATOM 166 O CYS A 11 -1.487 -1.330 -2.088 1.00 61.43 O ATOM 167 CB CYS A 11 -1.305 0.569 0.101 1.00 0.53 C ATOM 168 SG CYS A 11 -1.147 1.345 1.745 1.00 43.22 S ATOM 0 H CYS A 11 -0.865 -1.950 0.749 1.00 1.51 H new ATOM 0 HA CYS A 11 -3.236 -0.265 0.426 1.00 42.15 H new ATOM 0 HB2 CYS A 11 -0.321 0.228 -0.222 1.00 0.53 H new ATOM 0 HB3 CYS A 11 -1.631 1.324 -0.614 1.00 0.53 H new ATOM 173 N ARG A 12 -3.691 -1.245 -1.766 1.00 41.13 N ATOM 174 CA ARG A 12 -4.017 -1.566 -3.138 1.00 1.41 C ATOM 175 C ARG A 12 -4.623 -0.349 -3.784 1.00 4.10 C ATOM 176 O ARG A 12 -4.582 -0.184 -5.003 1.00 12.43 O ATOM 177 CB ARG A 12 -5.023 -2.709 -3.218 1.00 52.34 C ATOM 178 CG ARG A 12 -4.556 -4.027 -2.638 1.00 12.33 C ATOM 179 CD ARG A 12 -5.672 -5.051 -2.703 1.00 4.40 C ATOM 180 NE ARG A 12 -6.857 -4.596 -1.954 1.00 51.43 N ATOM 181 CZ ARG A 12 -8.116 -5.027 -2.153 1.00 32.32 C ATOM 182 NH1 ARG A 12 -8.376 -5.963 -3.067 1.00 11.03 N ATOM 183 NH2 ARG A 12 -9.107 -4.528 -1.420 1.00 3.41 N ATOM 0 H ARG A 12 -4.499 -1.167 -1.148 1.00 41.13 H new ATOM 0 HA ARG A 12 -3.104 -1.873 -3.648 1.00 1.41 H new ATOM 0 HB2 ARG A 12 -5.933 -2.406 -2.701 1.00 52.34 H new ATOM 0 HB3 ARG A 12 -5.288 -2.865 -4.264 1.00 52.34 H new ATOM 0 HG2 ARG A 12 -3.688 -4.388 -3.190 1.00 12.33 H new ATOM 0 HG3 ARG A 12 -4.241 -3.887 -1.604 1.00 12.33 H new ATOM 0 HD2 ARG A 12 -5.943 -5.232 -3.743 1.00 4.40 H new ATOM 0 HD3 ARG A 12 -5.323 -6.000 -2.295 1.00 4.40 H new ATOM 0 HE ARG A 12 -6.711 -3.897 -1.225 1.00 51.43 H new ATOM 0 HH11 ARG A 12 -7.617 -6.358 -3.622 1.00 11.03 H new ATOM 0 HH12 ARG A 12 -9.334 -6.283 -3.211 1.00 11.03 H new ATOM 0 HH21 ARG A 12 -8.911 -3.822 -0.711 1.00 3.41 H new ATOM 0 HH22 ARG A 12 -10.063 -4.852 -1.567 1.00 3.41 H new ATOM 197 N PHE A 13 -5.184 0.508 -2.959 1.00 43.42 N ATOM 198 CA PHE A 13 -5.848 1.681 -3.431 1.00 52.24 C ATOM 199 C PHE A 13 -4.949 2.868 -3.241 1.00 2.30 C ATOM 200 O PHE A 13 -4.562 3.203 -2.112 1.00 42.01 O ATOM 201 CB PHE A 13 -7.136 1.915 -2.658 1.00 24.14 C ATOM 202 CG PHE A 13 -8.060 0.732 -2.622 1.00 13.31 C ATOM 203 CD1 PHE A 13 -8.613 0.239 -3.782 1.00 70.42 C ATOM 204 CD2 PHE A 13 -8.386 0.125 -1.419 1.00 51.24 C ATOM 205 CE1 PHE A 13 -9.472 -0.837 -3.753 1.00 62.35 C ATOM 206 CE2 PHE A 13 -9.243 -0.953 -1.385 1.00 42.14 C ATOM 207 CZ PHE A 13 -9.786 -1.434 -2.555 1.00 32.31 C ATOM 0 H PHE A 13 -5.187 0.402 -1.945 1.00 43.42 H new ATOM 0 HA PHE A 13 -6.085 1.546 -4.486 1.00 52.24 H new ATOM 0 HB2 PHE A 13 -6.886 2.197 -1.635 1.00 24.14 H new ATOM 0 HB3 PHE A 13 -7.663 2.760 -3.101 1.00 24.14 H new ATOM 0 HD1 PHE A 13 -8.370 0.702 -4.727 1.00 70.42 H new ATOM 0 HD2 PHE A 13 -7.964 0.501 -0.499 1.00 51.24 H new ATOM 0 HE1 PHE A 13 -9.899 -1.212 -4.671 1.00 62.35 H new ATOM 0 HE2 PHE A 13 -9.488 -1.420 -0.442 1.00 42.14 H new ATOM 0 HZ PHE A 13 -10.458 -2.279 -2.532 1.00 32.31 H new ATOM 217 N PHE A 14 -4.620 3.503 -4.303 1.00 41.44 N ATOM 218 CA PHE A 14 -3.777 4.651 -4.243 1.00 3.02 C ATOM 219 C PHE A 14 -4.581 5.888 -4.504 1.00 73.41 C ATOM 220 O PHE A 14 -5.350 5.956 -5.475 1.00 32.54 O ATOM 221 CB PHE A 14 -2.610 4.554 -5.223 1.00 40.04 C ATOM 222 CG PHE A 14 -1.734 3.359 -5.010 1.00 4.21 C ATOM 223 CD1 PHE A 14 -0.954 3.249 -3.876 1.00 0.24 C ATOM 224 CD2 PHE A 14 -1.694 2.345 -5.942 1.00 2.30 C ATOM 225 CE1 PHE A 14 -0.147 2.153 -3.678 1.00 22.44 C ATOM 226 CE2 PHE A 14 -0.892 1.247 -5.753 1.00 41.00 C ATOM 227 CZ PHE A 14 -0.113 1.148 -4.620 1.00 20.52 C ATOM 0 H PHE A 14 -4.924 3.247 -5.242 1.00 41.44 H new ATOM 0 HA PHE A 14 -3.352 4.701 -3.241 1.00 3.02 H new ATOM 0 HB2 PHE A 14 -3.004 4.527 -6.239 1.00 40.04 H new ATOM 0 HB3 PHE A 14 -2.003 5.456 -5.140 1.00 40.04 H new ATOM 0 HD1 PHE A 14 -0.978 4.034 -3.135 1.00 0.24 H new ATOM 0 HD2 PHE A 14 -2.301 2.415 -6.832 1.00 2.30 H new ATOM 0 HE1 PHE A 14 0.458 2.080 -2.787 1.00 22.44 H new ATOM 0 HE2 PHE A 14 -0.871 0.460 -6.492 1.00 41.00 H new ATOM 0 HZ PHE A 14 0.521 0.287 -4.471 1.00 20.52 H new ATOM 237 N GLU A 15 -4.436 6.849 -3.629 1.00 22.54 N ATOM 238 CA GLU A 15 -5.113 8.094 -3.757 1.00 64.43 C ATOM 239 C GLU A 15 -4.498 8.803 -4.987 1.00 43.20 C ATOM 240 O GLU A 15 -5.194 9.206 -5.913 1.00 24.10 O ATOM 241 CB GLU A 15 -4.844 8.878 -2.483 1.00 62.42 C ATOM 242 CG GLU A 15 -5.849 9.955 -2.146 1.00 54.41 C ATOM 243 CD GLU A 15 -6.067 10.958 -3.229 1.00 40.12 C ATOM 244 OE1 GLU A 15 -5.177 11.742 -3.496 1.00 3.13 O ATOM 245 OE2 GLU A 15 -7.160 10.979 -3.809 1.00 61.12 O ATOM 0 H GLU A 15 -3.839 6.780 -2.805 1.00 22.54 H new ATOM 0 HA GLU A 15 -6.190 7.992 -3.894 1.00 64.43 H new ATOM 0 HB2 GLU A 15 -4.799 8.176 -1.650 1.00 62.42 H new ATOM 0 HB3 GLU A 15 -3.860 9.339 -2.564 1.00 62.42 H new ATOM 0 HG2 GLU A 15 -6.802 9.483 -1.908 1.00 54.41 H new ATOM 0 HG3 GLU A 15 -5.518 10.475 -1.247 1.00 54.41 H new ATOM 252 N SER A 16 -3.169 8.900 -4.966 1.00 33.02 N ATOM 253 CA SER A 16 -2.322 9.444 -6.055 1.00 63.52 C ATOM 254 C SER A 16 -2.534 10.934 -6.417 1.00 23.31 C ATOM 255 O SER A 16 -1.776 11.486 -7.199 1.00 41.23 O ATOM 256 CB SER A 16 -2.290 8.525 -7.308 1.00 51.51 C ATOM 257 OG SER A 16 -3.588 8.273 -7.837 1.00 22.13 O ATOM 0 H SER A 16 -2.620 8.593 -4.163 1.00 33.02 H new ATOM 0 HA SER A 16 -1.326 9.438 -5.612 1.00 63.52 H new ATOM 0 HB2 SER A 16 -1.672 8.988 -8.077 1.00 51.51 H new ATOM 0 HB3 SER A 16 -1.818 7.578 -7.047 1.00 51.51 H new ATOM 0 HG SER A 16 -4.238 8.866 -7.405 1.00 22.13 H new ATOM 263 N HIS A 17 -3.516 11.584 -5.825 1.00 20.12 N ATOM 264 CA HIS A 17 -3.764 13.002 -6.086 1.00 43.14 C ATOM 265 C HIS A 17 -3.218 13.773 -4.882 1.00 74.32 C ATOM 266 O HIS A 17 -3.597 14.909 -4.586 1.00 14.13 O ATOM 267 CB HIS A 17 -5.280 13.234 -6.270 1.00 10.42 C ATOM 268 CG HIS A 17 -5.635 14.608 -6.760 1.00 5.20 C ATOM 269 ND1 HIS A 17 -5.478 14.985 -8.066 1.00 41.12 N ATOM 270 CD2 HIS A 17 -6.110 15.697 -6.118 1.00 14.14 C ATOM 271 CE1 HIS A 17 -5.827 16.228 -8.213 1.00 44.10 C ATOM 272 NE2 HIS A 17 -6.219 16.692 -7.052 1.00 12.42 N ATOM 0 H HIS A 17 -4.160 11.159 -5.158 1.00 20.12 H new ATOM 0 HA HIS A 17 -3.273 13.342 -6.998 1.00 43.14 H new ATOM 0 HB2 HIS A 17 -5.666 12.498 -6.975 1.00 10.42 H new ATOM 0 HB3 HIS A 17 -5.782 13.058 -5.318 1.00 10.42 H new ATOM 0 HD2 HIS A 17 -6.357 15.769 -5.069 1.00 14.14 H new ATOM 0 HE1 HIS A 17 -5.799 16.785 -9.138 1.00 44.10 H new ATOM 0 HE2 HIS A 17 -6.551 17.640 -6.873 1.00 12.42 H new ATOM 281 N VAL A 18 -2.278 13.139 -4.236 1.00 71.22 N ATOM 282 CA VAL A 18 -1.663 13.630 -3.043 1.00 73.45 C ATOM 283 C VAL A 18 -0.404 14.388 -3.416 1.00 23.35 C ATOM 284 O VAL A 18 0.463 13.854 -4.120 1.00 14.35 O ATOM 285 CB VAL A 18 -1.280 12.450 -2.113 1.00 1.53 C ATOM 286 CG1 VAL A 18 -0.684 12.949 -0.827 1.00 12.34 C ATOM 287 CG2 VAL A 18 -2.474 11.564 -1.828 1.00 14.42 C ATOM 0 H VAL A 18 -1.910 12.237 -4.539 1.00 71.22 H new ATOM 0 HA VAL A 18 -2.363 14.284 -2.523 1.00 73.45 H new ATOM 0 HB VAL A 18 -0.530 11.854 -2.634 1.00 1.53 H new ATOM 0 HG11 VAL A 18 -0.424 12.101 -0.193 1.00 12.34 H new ATOM 0 HG12 VAL A 18 0.213 13.529 -1.043 1.00 12.34 H new ATOM 0 HG13 VAL A 18 -1.408 13.579 -0.311 1.00 12.34 H new ATOM 0 HG21 VAL A 18 -2.172 10.746 -1.173 1.00 14.42 H new ATOM 0 HG22 VAL A 18 -3.254 12.150 -1.341 1.00 14.42 H new ATOM 0 HG23 VAL A 18 -2.857 11.157 -2.764 1.00 14.42 H new ATOM 297 N ALA A 19 -0.319 15.613 -2.971 1.00 40.21 N ATOM 298 CA ALA A 19 0.809 16.454 -3.257 1.00 74.24 C ATOM 299 C ALA A 19 1.666 16.641 -2.010 1.00 13.15 C ATOM 300 O ALA A 19 1.152 16.601 -0.891 1.00 71.33 O ATOM 301 CB ALA A 19 0.336 17.795 -3.797 1.00 32.12 C ATOM 0 H ALA A 19 -1.035 16.057 -2.397 1.00 40.21 H new ATOM 0 HA ALA A 19 1.423 15.973 -4.018 1.00 74.24 H new ATOM 0 HB1 ALA A 19 1.199 18.426 -4.011 1.00 32.12 H new ATOM 0 HB2 ALA A 19 -0.235 17.638 -4.712 1.00 32.12 H new ATOM 0 HB3 ALA A 19 -0.296 18.284 -3.055 1.00 32.12 H new ATOM 307 N ARG A 20 2.955 16.869 -2.232 1.00 51.33 N ATOM 308 CA ARG A 20 3.992 17.041 -1.191 1.00 62.50 C ATOM 309 C ARG A 20 3.565 18.013 -0.082 1.00 13.50 C ATOM 310 O ARG A 20 3.747 17.730 1.108 1.00 52.41 O ATOM 311 CB ARG A 20 5.263 17.561 -1.881 1.00 15.34 C ATOM 312 CG ARG A 20 6.480 17.819 -1.001 1.00 55.10 C ATOM 313 CD ARG A 20 6.988 16.575 -0.314 1.00 23.52 C ATOM 314 NE ARG A 20 8.306 16.810 0.286 1.00 64.33 N ATOM 315 CZ ARG A 20 8.818 16.183 1.347 1.00 11.31 C ATOM 316 NH1 ARG A 20 8.067 15.390 2.102 1.00 2.40 N ATOM 317 NH2 ARG A 20 10.075 16.398 1.677 1.00 43.30 N ATOM 0 H ARG A 20 3.334 16.944 -3.176 1.00 51.33 H new ATOM 0 HA ARG A 20 4.163 16.079 -0.707 1.00 62.50 H new ATOM 0 HB2 ARG A 20 5.548 16.842 -2.649 1.00 15.34 H new ATOM 0 HB3 ARG A 20 5.013 18.491 -2.392 1.00 15.34 H new ATOM 0 HG2 ARG A 20 7.279 18.242 -1.610 1.00 55.10 H new ATOM 0 HG3 ARG A 20 6.225 18.564 -0.248 1.00 55.10 H new ATOM 0 HD2 ARG A 20 6.282 16.267 0.458 1.00 23.52 H new ATOM 0 HD3 ARG A 20 7.051 15.758 -1.033 1.00 23.52 H new ATOM 0 HE ARG A 20 8.889 17.524 -0.151 1.00 64.33 H new ATOM 0 HH11 ARG A 20 7.082 15.252 1.875 1.00 2.40 H new ATOM 0 HH12 ARG A 20 8.475 14.919 2.909 1.00 2.40 H new ATOM 0 HH21 ARG A 20 10.645 17.038 1.124 1.00 43.30 H new ATOM 0 HH22 ARG A 20 10.478 15.925 2.486 1.00 43.30 H new ATOM 331 N ALA A 21 2.987 19.130 -0.475 1.00 71.22 N ATOM 332 CA ALA A 21 2.587 20.175 0.464 1.00 41.15 C ATOM 333 C ALA A 21 1.390 19.771 1.315 1.00 14.05 C ATOM 334 O ALA A 21 1.224 20.256 2.433 1.00 62.43 O ATOM 335 CB ALA A 21 2.265 21.437 -0.288 1.00 33.03 C ATOM 0 H ALA A 21 2.779 19.345 -1.450 1.00 71.22 H new ATOM 0 HA ALA A 21 3.427 20.339 1.140 1.00 41.15 H new ATOM 0 HB1 ALA A 21 1.967 22.214 0.416 1.00 33.03 H new ATOM 0 HB2 ALA A 21 3.145 21.766 -0.840 1.00 33.03 H new ATOM 0 HB3 ALA A 21 1.449 21.247 -0.985 1.00 33.03 H new ATOM 341 N ASN A 22 0.577 18.873 0.795 1.00 63.33 N ATOM 342 CA ASN A 22 -0.659 18.462 1.470 1.00 54.41 C ATOM 343 C ASN A 22 -0.395 17.258 2.371 1.00 13.12 C ATOM 344 O ASN A 22 -1.282 16.768 3.079 1.00 71.20 O ATOM 345 CB ASN A 22 -1.749 18.149 0.410 1.00 2.23 C ATOM 346 CG ASN A 22 -3.129 17.769 0.976 1.00 63.14 C ATOM 347 OD1 ASN A 22 -3.529 18.190 2.077 1.00 53.41 O ATOM 348 ND2 ASN A 22 -3.875 17.008 0.219 1.00 32.23 N ATOM 0 H ASN A 22 0.743 18.406 -0.097 1.00 63.33 H new ATOM 0 HA ASN A 22 -1.017 19.274 2.102 1.00 54.41 H new ATOM 0 HB2 ASN A 22 -1.867 19.020 -0.234 1.00 2.23 H new ATOM 0 HB3 ASN A 22 -1.396 17.332 -0.220 1.00 2.23 H new ATOM 0 HD21 ASN A 22 -4.811 16.744 0.526 1.00 32.23 H new ATOM 0 HD22 ASN A 22 -3.521 16.678 -0.679 1.00 32.23 H new ATOM 355 N VAL A 23 0.833 16.800 2.376 1.00 32.53 N ATOM 356 CA VAL A 23 1.172 15.643 3.177 1.00 13.22 C ATOM 357 C VAL A 23 1.680 16.029 4.557 1.00 62.53 C ATOM 358 O VAL A 23 2.672 16.735 4.707 1.00 44.45 O ATOM 359 CB VAL A 23 2.169 14.683 2.498 1.00 40.11 C ATOM 360 CG1 VAL A 23 2.460 13.516 3.392 1.00 44.44 C ATOM 361 CG2 VAL A 23 1.662 14.215 1.159 1.00 5.54 C ATOM 0 H VAL A 23 1.606 17.201 1.844 1.00 32.53 H new ATOM 0 HA VAL A 23 0.232 15.101 3.285 1.00 13.22 H new ATOM 0 HB VAL A 23 3.095 15.231 2.324 1.00 40.11 H new ATOM 0 HG11 VAL A 23 3.165 12.847 2.899 1.00 44.44 H new ATOM 0 HG12 VAL A 23 2.891 13.873 4.327 1.00 44.44 H new ATOM 0 HG13 VAL A 23 1.535 12.978 3.601 1.00 44.44 H new ATOM 0 HG21 VAL A 23 2.391 13.540 0.710 1.00 5.54 H new ATOM 0 HG22 VAL A 23 0.715 13.691 1.291 1.00 5.54 H new ATOM 0 HG23 VAL A 23 1.513 15.075 0.506 1.00 5.54 H new ATOM 371 N LYS A 24 0.965 15.563 5.537 1.00 3.34 N ATOM 372 CA LYS A 24 1.242 15.736 6.922 1.00 32.45 C ATOM 373 C LYS A 24 2.251 14.706 7.425 1.00 60.44 C ATOM 374 O LYS A 24 3.135 15.005 8.231 1.00 65.43 O ATOM 375 CB LYS A 24 -0.060 15.507 7.589 1.00 11.04 C ATOM 376 CG LYS A 24 -0.048 15.406 9.080 1.00 22.33 C ATOM 377 CD LYS A 24 -1.445 15.528 9.515 1.00 52.23 C ATOM 378 CE LYS A 24 -1.852 16.977 9.485 1.00 44.45 C ATOM 379 NZ LYS A 24 -1.313 17.735 10.633 1.00 53.42 N ATOM 0 H LYS A 24 0.119 15.017 5.374 1.00 3.34 H new ATOM 0 HA LYS A 24 1.669 16.719 7.122 1.00 32.45 H new ATOM 0 HB2 LYS A 24 -0.732 16.319 7.309 1.00 11.04 H new ATOM 0 HB3 LYS A 24 -0.488 14.587 7.190 1.00 11.04 H new ATOM 0 HG2 LYS A 24 0.377 14.455 9.401 1.00 22.33 H new ATOM 0 HG3 LYS A 24 0.565 16.194 9.518 1.00 22.33 H new ATOM 0 HD2 LYS A 24 -2.093 14.943 8.863 1.00 52.23 H new ATOM 0 HD3 LYS A 24 -1.560 15.127 10.522 1.00 52.23 H new ATOM 0 HE2 LYS A 24 -1.504 17.431 8.557 1.00 44.45 H new ATOM 0 HE3 LYS A 24 -2.940 17.047 9.485 1.00 44.45 H new ATOM 0 HZ1 LYS A 24 -1.824 18.636 10.725 1.00 53.42 H new ATOM 0 HZ2 LYS A 24 -1.433 17.178 11.503 1.00 53.42 H new ATOM 0 HZ3 LYS A 24 -0.302 17.925 10.480 1.00 53.42 H new ATOM 393 N HIS A 25 2.125 13.509 6.920 1.00 73.23 N ATOM 394 CA HIS A 25 2.893 12.372 7.398 1.00 15.13 C ATOM 395 C HIS A 25 3.201 11.416 6.266 1.00 23.30 C ATOM 396 O HIS A 25 2.343 11.143 5.466 1.00 45.41 O ATOM 397 CB HIS A 25 2.070 11.666 8.503 1.00 63.51 C ATOM 398 CG HIS A 25 2.542 10.295 8.913 1.00 72.20 C ATOM 399 ND1 HIS A 25 3.309 10.047 10.024 1.00 43.21 N ATOM 400 CD2 HIS A 25 2.270 9.081 8.369 1.00 5.44 C ATOM 401 CE1 HIS A 25 3.486 8.750 10.152 1.00 63.30 C ATOM 402 NE2 HIS A 25 2.864 8.138 9.162 1.00 70.15 N ATOM 0 H HIS A 25 1.484 13.285 6.159 1.00 73.23 H new ATOM 0 HA HIS A 25 3.847 12.712 7.802 1.00 15.13 H new ATOM 0 HB2 HIS A 25 2.065 12.304 9.386 1.00 63.51 H new ATOM 0 HB3 HIS A 25 1.038 11.585 8.162 1.00 63.51 H new ATOM 0 HD1 HIS A 25 3.683 10.758 10.652 1.00 43.21 H new ATOM 0 HD2 HIS A 25 1.692 8.895 7.476 1.00 5.44 H new ATOM 0 HE1 HIS A 25 4.047 8.266 10.937 1.00 63.30 H new ATOM 411 N LEU A 26 4.415 10.913 6.239 1.00 33.14 N ATOM 412 CA LEU A 26 4.860 9.934 5.257 1.00 12.44 C ATOM 413 C LEU A 26 5.481 8.728 5.948 1.00 63.44 C ATOM 414 O LEU A 26 6.540 8.832 6.571 1.00 74.20 O ATOM 415 CB LEU A 26 5.858 10.551 4.270 1.00 52.24 C ATOM 416 CG LEU A 26 5.288 11.528 3.251 1.00 73.14 C ATOM 417 CD1 LEU A 26 6.401 12.227 2.519 1.00 31.31 C ATOM 418 CD2 LEU A 26 4.433 10.778 2.244 1.00 21.14 C ATOM 0 H LEU A 26 5.138 11.174 6.909 1.00 33.14 H new ATOM 0 HA LEU A 26 3.986 9.606 4.695 1.00 12.44 H new ATOM 0 HB2 LEU A 26 6.630 11.066 4.842 1.00 52.24 H new ATOM 0 HB3 LEU A 26 6.348 9.741 3.730 1.00 52.24 H new ATOM 0 HG LEU A 26 4.682 12.265 3.778 1.00 73.14 H new ATOM 0 HD11 LEU A 26 5.979 12.923 1.794 1.00 31.31 H new ATOM 0 HD12 LEU A 26 7.017 12.775 3.232 1.00 31.31 H new ATOM 0 HD13 LEU A 26 7.015 11.490 2.001 1.00 31.31 H new ATOM 0 HD21 LEU A 26 4.027 11.481 1.516 1.00 21.14 H new ATOM 0 HD22 LEU A 26 5.043 10.036 1.730 1.00 21.14 H new ATOM 0 HD23 LEU A 26 3.614 10.279 2.762 1.00 21.14 H new ATOM 430 N LYS A 27 4.816 7.612 5.854 1.00 5.40 N ATOM 431 CA LYS A 27 5.275 6.369 6.441 1.00 53.11 C ATOM 432 C LYS A 27 5.454 5.430 5.262 1.00 73.23 C ATOM 433 O LYS A 27 4.493 5.126 4.576 1.00 53.43 O ATOM 434 CB LYS A 27 4.164 5.815 7.356 1.00 13.51 C ATOM 435 CG LYS A 27 4.551 4.835 8.510 1.00 14.22 C ATOM 436 CD LYS A 27 5.367 3.602 8.097 1.00 41.20 C ATOM 437 CE LYS A 27 6.870 3.875 8.126 1.00 0.14 C ATOM 438 NZ LYS A 27 7.682 2.672 7.792 1.00 22.31 N ATOM 0 H LYS A 27 3.926 7.531 5.362 1.00 5.40 H new ATOM 0 HA LYS A 27 6.187 6.488 7.025 1.00 53.11 H new ATOM 0 HB2 LYS A 27 3.653 6.666 7.805 1.00 13.51 H new ATOM 0 HB3 LYS A 27 3.439 5.306 6.721 1.00 13.51 H new ATOM 0 HG2 LYS A 27 5.120 5.390 9.256 1.00 14.22 H new ATOM 0 HG3 LYS A 27 3.636 4.495 8.994 1.00 14.22 H new ATOM 0 HD2 LYS A 27 5.136 2.773 8.766 1.00 41.20 H new ATOM 0 HD3 LYS A 27 5.074 3.293 7.094 1.00 41.20 H new ATOM 0 HE2 LYS A 27 7.103 4.672 7.421 1.00 0.14 H new ATOM 0 HE3 LYS A 27 7.150 4.233 9.116 1.00 0.14 H new ATOM 0 HZ1 LYS A 27 8.692 2.891 7.909 1.00 22.31 H new ATOM 0 HZ2 LYS A 27 7.422 1.890 8.427 1.00 22.31 H new ATOM 0 HZ3 LYS A 27 7.500 2.393 6.807 1.00 22.31 H new ATOM 452 N ILE A 28 6.646 5.002 5.005 1.00 34.23 N ATOM 453 CA ILE A 28 6.876 4.179 3.844 1.00 41.14 C ATOM 454 C ILE A 28 6.729 2.711 4.204 1.00 43.34 C ATOM 455 O ILE A 28 7.335 2.236 5.161 1.00 32.44 O ATOM 456 CB ILE A 28 8.276 4.424 3.246 1.00 1.43 C ATOM 457 CG1 ILE A 28 8.495 5.915 3.096 1.00 21.13 C ATOM 458 CG2 ILE A 28 8.387 3.785 1.872 1.00 40.41 C ATOM 459 CD1 ILE A 28 9.743 6.262 2.359 1.00 40.24 C ATOM 0 H ILE A 28 7.472 5.200 5.570 1.00 34.23 H new ATOM 0 HA ILE A 28 6.131 4.450 3.096 1.00 41.14 H new ATOM 0 HB ILE A 28 9.021 3.987 3.911 1.00 1.43 H new ATOM 0 HG12 ILE A 28 7.642 6.349 2.574 1.00 21.13 H new ATOM 0 HG13 ILE A 28 8.528 6.371 4.086 1.00 21.13 H new ATOM 0 HG21 ILE A 28 9.381 3.968 1.465 1.00 40.41 H new ATOM 0 HG22 ILE A 28 8.221 2.711 1.956 1.00 40.41 H new ATOM 0 HG23 ILE A 28 7.638 4.217 1.208 1.00 40.41 H new ATOM 0 HD11 ILE A 28 9.835 7.346 2.289 1.00 40.24 H new ATOM 0 HD12 ILE A 28 10.604 5.858 2.891 1.00 40.24 H new ATOM 0 HD13 ILE A 28 9.704 5.836 1.356 1.00 40.24 H new ATOM 471 N LEU A 29 5.902 2.014 3.474 1.00 74.22 N ATOM 472 CA LEU A 29 5.701 0.607 3.687 1.00 63.52 C ATOM 473 C LEU A 29 6.158 -0.171 2.475 1.00 72.33 C ATOM 474 O LEU A 29 5.957 0.256 1.332 1.00 72.22 O ATOM 475 CB LEU A 29 4.223 0.296 3.962 1.00 30.52 C ATOM 476 CG LEU A 29 3.602 0.906 5.224 1.00 14.24 C ATOM 477 CD1 LEU A 29 2.137 0.515 5.329 1.00 61.42 C ATOM 478 CD2 LEU A 29 4.354 0.452 6.467 1.00 40.21 C ATOM 0 H LEU A 29 5.347 2.406 2.713 1.00 74.22 H new ATOM 0 HA LEU A 29 6.288 0.312 4.557 1.00 63.52 H new ATOM 0 HB2 LEU A 29 3.642 0.632 3.103 1.00 30.52 H new ATOM 0 HB3 LEU A 29 4.111 -0.787 4.020 1.00 30.52 H new ATOM 0 HG LEU A 29 3.676 1.991 5.153 1.00 14.24 H new ATOM 0 HD11 LEU A 29 1.707 0.954 6.229 1.00 61.42 H new ATOM 0 HD12 LEU A 29 1.599 0.881 4.454 1.00 61.42 H new ATOM 0 HD13 LEU A 29 2.053 -0.571 5.379 1.00 61.42 H new ATOM 0 HD21 LEU A 29 3.897 0.896 7.351 1.00 40.21 H new ATOM 0 HD22 LEU A 29 4.310 -0.634 6.543 1.00 40.21 H new ATOM 0 HD23 LEU A 29 5.395 0.769 6.399 1.00 40.21 H new ATOM 490 N ASN A 30 6.790 -1.274 2.713 1.00 60.43 N ATOM 491 CA ASN A 30 7.211 -2.155 1.655 1.00 35.15 C ATOM 492 C ASN A 30 6.733 -3.540 1.972 1.00 13.30 C ATOM 493 O ASN A 30 6.963 -4.042 3.079 1.00 43.51 O ATOM 494 CB ASN A 30 8.730 -2.156 1.504 1.00 24.23 C ATOM 495 CG ASN A 30 9.211 -3.043 0.365 1.00 22.41 C ATOM 496 OD1 ASN A 30 8.520 -3.238 -0.640 1.00 10.11 O ATOM 497 ND2 ASN A 30 10.378 -3.583 0.509 1.00 34.04 N ATOM 0 H ASN A 30 7.033 -1.597 3.649 1.00 60.43 H new ATOM 0 HA ASN A 30 6.785 -1.808 0.714 1.00 35.15 H new ATOM 0 HB2 ASN A 30 9.074 -1.136 1.333 1.00 24.23 H new ATOM 0 HB3 ASN A 30 9.183 -2.493 2.436 1.00 24.23 H new ATOM 0 HD21 ASN A 30 10.752 -4.190 -0.220 1.00 34.04 H new ATOM 0 HD22 ASN A 30 10.923 -3.401 1.352 1.00 34.04 H new ATOM 504 N THR A 31 6.071 -4.152 1.051 1.00 5.53 N ATOM 505 CA THR A 31 5.560 -5.467 1.262 1.00 60.25 C ATOM 506 C THR A 31 6.214 -6.428 0.250 1.00 11.04 C ATOM 507 O THR A 31 6.129 -6.202 -0.946 1.00 65.22 O ATOM 508 CB THR A 31 4.021 -5.462 1.135 1.00 43.11 C ATOM 509 OG1 THR A 31 3.472 -4.491 2.051 1.00 51.15 O ATOM 510 CG2 THR A 31 3.435 -6.819 1.455 1.00 14.42 C ATOM 0 H THR A 31 5.868 -3.758 0.132 1.00 5.53 H new ATOM 0 HA THR A 31 5.803 -5.809 2.268 1.00 60.25 H new ATOM 0 HB THR A 31 3.767 -5.209 0.105 1.00 43.11 H new ATOM 0 HG1 THR A 31 2.961 -3.821 1.550 1.00 51.15 H new ATOM 0 HG21 THR A 31 2.350 -6.779 1.356 1.00 14.42 H new ATOM 0 HG22 THR A 31 3.836 -7.561 0.764 1.00 14.42 H new ATOM 0 HG23 THR A 31 3.696 -7.096 2.476 1.00 14.42 H new ATOM 518 N PRO A 32 6.894 -7.491 0.753 1.00 64.53 N ATOM 519 CA PRO A 32 7.665 -8.470 -0.060 1.00 42.23 C ATOM 520 C PRO A 32 6.987 -8.934 -1.355 1.00 32.52 C ATOM 521 O PRO A 32 7.598 -8.915 -2.417 1.00 42.10 O ATOM 522 CB PRO A 32 7.833 -9.648 0.894 1.00 54.12 C ATOM 523 CG PRO A 32 7.879 -9.026 2.242 1.00 73.24 C ATOM 524 CD PRO A 32 6.980 -7.813 2.190 1.00 64.51 C ATOM 0 HA PRO A 32 8.590 -8.016 -0.416 1.00 42.23 H new ATOM 0 HB2 PRO A 32 7.004 -10.350 0.808 1.00 54.12 H new ATOM 0 HB3 PRO A 32 8.746 -10.205 0.682 1.00 54.12 H new ATOM 0 HG2 PRO A 32 7.539 -9.727 3.004 1.00 73.24 H new ATOM 0 HG3 PRO A 32 8.898 -8.742 2.503 1.00 73.24 H new ATOM 0 HD2 PRO A 32 5.997 -8.027 2.610 1.00 64.51 H new ATOM 0 HD3 PRO A 32 7.397 -6.983 2.760 1.00 64.51 H new ATOM 532 N ASN A 33 5.731 -9.333 -1.268 1.00 22.33 N ATOM 533 CA ASN A 33 5.005 -9.849 -2.446 1.00 3.14 C ATOM 534 C ASN A 33 4.308 -8.739 -3.229 1.00 65.14 C ATOM 535 O ASN A 33 3.520 -8.996 -4.149 1.00 43.34 O ATOM 536 CB ASN A 33 3.995 -10.944 -2.046 1.00 25.24 C ATOM 537 CG ASN A 33 4.660 -12.207 -1.509 1.00 3.04 C ATOM 538 OD1 ASN A 33 4.988 -13.116 -2.265 1.00 24.22 O ATOM 539 ND2 ASN A 33 4.860 -12.280 -0.219 1.00 3.32 N ATOM 0 H ASN A 33 5.184 -9.316 -0.407 1.00 22.33 H new ATOM 0 HA ASN A 33 5.753 -10.292 -3.103 1.00 3.14 H new ATOM 0 HB2 ASN A 33 3.319 -10.547 -1.289 1.00 25.24 H new ATOM 0 HB3 ASN A 33 3.386 -11.202 -2.913 1.00 25.24 H new ATOM 0 HD21 ASN A 33 5.299 -13.108 0.183 1.00 3.32 H new ATOM 0 HD22 ASN A 33 4.577 -11.509 0.385 1.00 3.32 H new ATOM 546 N CYS A 34 4.626 -7.518 -2.902 1.00 13.44 N ATOM 547 CA CYS A 34 4.029 -6.373 -3.543 1.00 70.23 C ATOM 548 C CYS A 34 5.126 -5.375 -3.886 1.00 12.13 C ATOM 549 O CYS A 34 6.320 -5.708 -3.832 1.00 61.30 O ATOM 550 CB CYS A 34 3.028 -5.719 -2.586 1.00 2.21 C ATOM 551 SG CYS A 34 1.746 -6.842 -1.937 1.00 43.14 S ATOM 0 H CYS A 34 5.309 -7.285 -2.181 1.00 13.44 H new ATOM 0 HA CYS A 34 3.512 -6.683 -4.451 1.00 70.23 H new ATOM 0 HB2 CYS A 34 3.576 -5.291 -1.746 1.00 2.21 H new ATOM 0 HB3 CYS A 34 2.540 -4.892 -3.102 1.00 2.21 H new ATOM 556 N ALA A 35 4.735 -4.186 -4.251 1.00 2.54 N ATOM 557 CA ALA A 35 5.654 -3.115 -4.520 1.00 41.15 C ATOM 558 C ALA A 35 5.682 -2.178 -3.316 1.00 34.34 C ATOM 559 O ALA A 35 5.214 -2.544 -2.219 1.00 31.14 O ATOM 560 CB ALA A 35 5.197 -2.364 -5.757 1.00 55.02 C ATOM 0 H ALA A 35 3.755 -3.930 -4.372 1.00 2.54 H new ATOM 0 HA ALA A 35 6.655 -3.509 -4.695 1.00 41.15 H new ATOM 0 HB1 ALA A 35 5.891 -1.550 -5.966 1.00 55.02 H new ATOM 0 HB2 ALA A 35 5.171 -3.045 -6.607 1.00 55.02 H new ATOM 0 HB3 ALA A 35 4.200 -1.957 -5.588 1.00 55.02 H new ATOM 566 N LEU A 36 6.240 -0.998 -3.502 1.00 64.23 N ATOM 567 CA LEU A 36 6.251 0.009 -2.461 1.00 4.31 C ATOM 568 C LEU A 36 4.916 0.656 -2.307 1.00 1.23 C ATOM 569 O LEU A 36 4.111 0.694 -3.239 1.00 61.22 O ATOM 570 CB LEU A 36 7.350 1.063 -2.663 1.00 60.14 C ATOM 571 CG LEU A 36 8.733 0.734 -2.089 1.00 1.53 C ATOM 572 CD1 LEU A 36 8.665 0.703 -0.580 1.00 64.24 C ATOM 573 CD2 LEU A 36 9.245 -0.592 -2.610 1.00 34.43 C ATOM 0 H LEU A 36 6.694 -0.713 -4.370 1.00 64.23 H new ATOM 0 HA LEU A 36 6.483 -0.517 -1.535 1.00 4.31 H new ATOM 0 HB2 LEU A 36 7.459 1.240 -3.733 1.00 60.14 H new ATOM 0 HB3 LEU A 36 7.011 1.998 -2.218 1.00 60.14 H new ATOM 0 HG LEU A 36 9.427 1.511 -2.408 1.00 1.53 H new ATOM 0 HD11 LEU A 36 9.650 0.469 -0.176 1.00 64.24 H new ATOM 0 HD12 LEU A 36 8.343 1.677 -0.210 1.00 64.24 H new ATOM 0 HD13 LEU A 36 7.953 -0.059 -0.263 1.00 64.24 H new ATOM 0 HD21 LEU A 36 10.227 -0.795 -2.184 1.00 34.43 H new ATOM 0 HD22 LEU A 36 8.554 -1.386 -2.325 1.00 34.43 H new ATOM 0 HD23 LEU A 36 9.322 -0.551 -3.696 1.00 34.43 H new ATOM 585 N GLN A 37 4.677 1.141 -1.132 1.00 25.23 N ATOM 586 CA GLN A 37 3.450 1.780 -0.798 1.00 10.43 C ATOM 587 C GLN A 37 3.691 2.776 0.323 1.00 42.21 C ATOM 588 O GLN A 37 3.987 2.417 1.457 1.00 33.13 O ATOM 589 CB GLN A 37 2.410 0.707 -0.455 1.00 54.13 C ATOM 590 CG GLN A 37 2.810 -0.226 0.679 1.00 44.35 C ATOM 591 CD GLN A 37 2.253 -1.617 0.526 1.00 13.32 C ATOM 592 OE1 GLN A 37 1.959 -2.287 1.502 1.00 61.11 O ATOM 593 NE2 GLN A 37 2.193 -2.097 -0.686 1.00 35.43 N ATOM 0 H GLN A 37 5.345 1.102 -0.362 1.00 25.23 H new ATOM 0 HA GLN A 37 3.054 2.350 -1.639 1.00 10.43 H new ATOM 0 HB2 GLN A 37 1.474 1.199 -0.190 1.00 54.13 H new ATOM 0 HB3 GLN A 37 2.215 0.111 -1.346 1.00 54.13 H new ATOM 0 HG2 GLN A 37 3.897 -0.280 0.730 1.00 44.35 H new ATOM 0 HG3 GLN A 37 2.467 0.194 1.625 1.00 44.35 H new ATOM 0 HE21 GLN A 37 2.446 -1.509 -1.480 1.00 35.43 H new ATOM 0 HE22 GLN A 37 1.893 -3.060 -0.839 1.00 35.43 H new ATOM 602 N ILE A 38 3.629 4.024 -0.008 1.00 75.25 N ATOM 603 CA ILE A 38 3.916 5.043 0.953 1.00 52.12 C ATOM 604 C ILE A 38 2.627 5.545 1.512 1.00 63.54 C ATOM 605 O ILE A 38 1.679 5.746 0.781 1.00 2.03 O ATOM 606 CB ILE A 38 4.724 6.193 0.320 1.00 74.13 C ATOM 607 CG1 ILE A 38 5.916 5.587 -0.418 1.00 53.21 C ATOM 608 CG2 ILE A 38 5.193 7.166 1.401 1.00 21.12 C ATOM 609 CD1 ILE A 38 6.904 6.575 -0.960 1.00 51.55 C ATOM 0 H ILE A 38 3.382 4.365 -0.937 1.00 75.25 H new ATOM 0 HA ILE A 38 4.527 4.625 1.753 1.00 52.12 H new ATOM 0 HB ILE A 38 4.103 6.751 -0.380 1.00 74.13 H new ATOM 0 HG12 ILE A 38 6.437 4.912 0.261 1.00 53.21 H new ATOM 0 HG13 ILE A 38 5.542 4.982 -1.244 1.00 53.21 H new ATOM 0 HG21 ILE A 38 5.763 7.974 0.941 1.00 21.12 H new ATOM 0 HG22 ILE A 38 4.327 7.581 1.918 1.00 21.12 H new ATOM 0 HG23 ILE A 38 5.824 6.639 2.116 1.00 21.12 H new ATOM 0 HD11 ILE A 38 7.711 6.043 -1.465 1.00 51.55 H new ATOM 0 HD12 ILE A 38 6.406 7.236 -1.669 1.00 51.55 H new ATOM 0 HD13 ILE A 38 7.315 7.165 -0.141 1.00 51.55 H new ATOM 621 N VAL A 39 2.568 5.712 2.782 1.00 21.54 N ATOM 622 CA VAL A 39 1.338 6.134 3.399 1.00 43.04 C ATOM 623 C VAL A 39 1.451 7.578 3.840 1.00 63.55 C ATOM 624 O VAL A 39 2.399 7.951 4.547 1.00 61.33 O ATOM 625 CB VAL A 39 0.966 5.224 4.600 1.00 54.33 C ATOM 626 CG1 VAL A 39 -0.357 5.638 5.207 1.00 24.05 C ATOM 627 CG2 VAL A 39 0.918 3.766 4.176 1.00 21.44 C ATOM 0 H VAL A 39 3.347 5.567 3.424 1.00 21.54 H new ATOM 0 HA VAL A 39 0.540 6.048 2.662 1.00 43.04 H new ATOM 0 HB VAL A 39 1.741 5.340 5.358 1.00 54.33 H new ATOM 0 HG11 VAL A 39 -0.593 4.984 6.046 1.00 24.05 H new ATOM 0 HG12 VAL A 39 -0.290 6.668 5.558 1.00 24.05 H new ATOM 0 HG13 VAL A 39 -1.142 5.561 4.455 1.00 24.05 H new ATOM 0 HG21 VAL A 39 0.655 3.146 5.033 1.00 21.44 H new ATOM 0 HG22 VAL A 39 0.170 3.639 3.394 1.00 21.44 H new ATOM 0 HG23 VAL A 39 1.894 3.465 3.796 1.00 21.44 H new ATOM 637 N ALA A 40 0.499 8.377 3.437 1.00 43.24 N ATOM 638 CA ALA A 40 0.499 9.774 3.749 1.00 42.44 C ATOM 639 C ALA A 40 -0.782 10.197 4.379 1.00 30.45 C ATOM 640 O ALA A 40 -1.822 9.632 4.127 1.00 35.20 O ATOM 641 CB ALA A 40 0.719 10.579 2.514 1.00 44.42 C ATOM 0 H ALA A 40 -0.300 8.072 2.881 1.00 43.24 H new ATOM 0 HA ALA A 40 1.309 9.947 4.458 1.00 42.44 H new ATOM 0 HB1 ALA A 40 0.717 11.640 2.766 1.00 44.42 H new ATOM 0 HB2 ALA A 40 1.679 10.313 2.073 1.00 44.42 H new ATOM 0 HB3 ALA A 40 -0.078 10.374 1.799 1.00 44.42 H new ATOM 647 N ARG A 41 -0.707 11.178 5.202 1.00 13.23 N ATOM 648 CA ARG A 41 -1.866 11.730 5.808 1.00 72.22 C ATOM 649 C ARG A 41 -2.062 13.124 5.304 1.00 72.35 C ATOM 650 O ARG A 41 -1.111 13.884 5.213 1.00 2.34 O ATOM 651 CB ARG A 41 -1.776 11.663 7.299 1.00 14.12 C ATOM 652 CG ARG A 41 -3.023 12.092 8.021 1.00 20.11 C ATOM 653 CD ARG A 41 -2.898 11.665 9.431 1.00 22.33 C ATOM 654 NE ARG A 41 -4.003 12.105 10.283 1.00 72.52 N ATOM 655 CZ ARG A 41 -4.292 11.569 11.476 1.00 25.23 C ATOM 656 NH1 ARG A 41 -3.660 10.463 11.891 1.00 61.34 N ATOM 657 NH2 ARG A 41 -5.232 12.120 12.230 1.00 32.12 N ATOM 0 H ARG A 41 0.167 11.626 5.478 1.00 13.23 H new ATOM 0 HA ARG A 41 -2.743 11.144 5.534 1.00 72.22 H new ATOM 0 HB2 ARG A 41 -1.537 10.640 7.590 1.00 14.12 H new ATOM 0 HB3 ARG A 41 -0.947 12.290 7.628 1.00 14.12 H new ATOM 0 HG2 ARG A 41 -3.148 13.173 7.959 1.00 20.11 H new ATOM 0 HG3 ARG A 41 -3.904 11.643 7.562 1.00 20.11 H new ATOM 0 HD2 ARG A 41 -2.835 10.577 9.467 1.00 22.33 H new ATOM 0 HD3 ARG A 41 -1.963 12.052 9.836 1.00 22.33 H new ATOM 0 HE ARG A 41 -4.590 12.868 9.947 1.00 72.52 H new ATOM 0 HH11 ARG A 41 -2.955 10.025 11.298 1.00 61.34 H new ATOM 0 HH12 ARG A 41 -3.884 10.059 12.800 1.00 61.34 H new ATOM 0 HH21 ARG A 41 -5.730 12.947 11.901 1.00 32.12 H new ATOM 0 HH22 ARG A 41 -5.457 11.717 13.140 1.00 32.12 H new ATOM 671 N LEU A 42 -3.256 13.442 4.940 1.00 2.10 N ATOM 672 CA LEU A 42 -3.527 14.730 4.329 1.00 4.03 C ATOM 673 C LEU A 42 -3.784 15.802 5.350 1.00 65.31 C ATOM 674 O LEU A 42 -4.526 15.597 6.298 1.00 42.44 O ATOM 675 CB LEU A 42 -4.708 14.655 3.370 1.00 61.43 C ATOM 676 CG LEU A 42 -4.585 13.655 2.235 1.00 50.42 C ATOM 677 CD1 LEU A 42 -5.723 13.824 1.269 1.00 23.14 C ATOM 678 CD2 LEU A 42 -3.260 13.793 1.532 1.00 2.41 C ATOM 0 H LEU A 42 -4.071 12.839 5.048 1.00 2.10 H new ATOM 0 HA LEU A 42 -2.628 14.994 3.772 1.00 4.03 H new ATOM 0 HB2 LEU A 42 -5.602 14.413 3.945 1.00 61.43 H new ATOM 0 HB3 LEU A 42 -4.864 15.644 2.940 1.00 61.43 H new ATOM 0 HG LEU A 42 -4.633 12.651 2.656 1.00 50.42 H new ATOM 0 HD11 LEU A 42 -5.623 13.101 0.459 1.00 23.14 H new ATOM 0 HD12 LEU A 42 -6.668 13.660 1.787 1.00 23.14 H new ATOM 0 HD13 LEU A 42 -5.705 14.833 0.858 1.00 23.14 H new ATOM 0 HD21 LEU A 42 -3.199 13.064 0.724 1.00 2.41 H new ATOM 0 HD22 LEU A 42 -3.169 14.799 1.122 1.00 2.41 H new ATOM 0 HD23 LEU A 42 -2.452 13.616 2.241 1.00 2.41 H new ATOM 690 N LYS A 43 -3.169 16.937 5.142 1.00 5.35 N ATOM 691 CA LYS A 43 -3.358 18.105 5.977 1.00 24.32 C ATOM 692 C LYS A 43 -4.778 18.635 5.887 1.00 72.41 C ATOM 693 O LYS A 43 -5.372 19.023 6.881 1.00 41.44 O ATOM 694 CB LYS A 43 -2.405 19.185 5.534 1.00 22.41 C ATOM 695 CG LYS A 43 -0.999 18.798 5.781 1.00 62.45 C ATOM 696 CD LYS A 43 -0.039 19.828 5.318 1.00 1.31 C ATOM 697 CE LYS A 43 1.329 19.375 5.676 1.00 2.34 C ATOM 698 NZ LYS A 43 2.382 20.268 5.163 1.00 22.01 N ATOM 0 H LYS A 43 -2.511 17.083 4.376 1.00 5.35 H new ATOM 0 HA LYS A 43 -3.166 17.817 7.011 1.00 24.32 H new ATOM 0 HB2 LYS A 43 -2.548 19.385 4.472 1.00 22.41 H new ATOM 0 HB3 LYS A 43 -2.628 20.110 6.066 1.00 22.41 H new ATOM 0 HG2 LYS A 43 -0.855 18.624 6.847 1.00 62.45 H new ATOM 0 HG3 LYS A 43 -0.790 17.856 5.274 1.00 62.45 H new ATOM 0 HD2 LYS A 43 -0.123 19.971 4.241 1.00 1.31 H new ATOM 0 HD3 LYS A 43 -0.257 20.789 5.785 1.00 1.31 H new ATOM 0 HE2 LYS A 43 1.412 19.310 6.761 1.00 2.34 H new ATOM 0 HE3 LYS A 43 1.488 18.371 5.283 1.00 2.34 H new ATOM 0 HZ1 LYS A 43 3.310 19.813 5.278 1.00 22.01 H new ATOM 0 HZ2 LYS A 43 2.213 20.460 4.155 1.00 22.01 H new ATOM 0 HZ3 LYS A 43 2.367 21.163 5.693 1.00 22.01 H new ATOM 712 N ASN A 44 -5.323 18.617 4.685 1.00 71.23 N ATOM 713 CA ASN A 44 -6.661 19.164 4.437 1.00 61.22 C ATOM 714 C ASN A 44 -7.791 18.203 4.826 1.00 2.41 C ATOM 715 O ASN A 44 -8.770 18.612 5.454 1.00 13.25 O ATOM 716 CB ASN A 44 -6.813 19.629 2.974 1.00 20.14 C ATOM 717 CG ASN A 44 -5.963 20.853 2.633 1.00 2.34 C ATOM 718 OD1 ASN A 44 -6.417 21.997 2.769 1.00 70.42 O ATOM 719 ND2 ASN A 44 -4.746 20.642 2.192 1.00 51.43 N ATOM 0 H ASN A 44 -4.866 18.231 3.859 1.00 71.23 H new ATOM 0 HA ASN A 44 -6.757 20.031 5.090 1.00 61.22 H new ATOM 0 HB2 ASN A 44 -6.539 18.809 2.310 1.00 20.14 H new ATOM 0 HB3 ASN A 44 -7.861 19.859 2.781 1.00 20.14 H new ATOM 0 HD21 ASN A 44 -4.147 21.432 1.951 1.00 51.43 H new ATOM 0 HD22 ASN A 44 -4.399 19.688 2.090 1.00 51.43 H new ATOM 726 N ASN A 45 -7.659 16.936 4.472 1.00 51.12 N ATOM 727 CA ASN A 45 -8.728 15.950 4.780 1.00 52.41 C ATOM 728 C ASN A 45 -8.529 15.255 6.098 1.00 32.42 C ATOM 729 O ASN A 45 -9.467 14.670 6.624 1.00 64.31 O ATOM 730 CB ASN A 45 -8.877 14.867 3.699 1.00 23.13 C ATOM 731 CG ASN A 45 -9.520 15.316 2.416 1.00 42.01 C ATOM 732 OD1 ASN A 45 -10.734 15.268 2.277 1.00 73.32 O ATOM 733 ND2 ASN A 45 -8.731 15.697 1.472 1.00 23.53 N ATOM 0 H ASN A 45 -6.850 16.554 3.982 1.00 51.12 H new ATOM 0 HA ASN A 45 -9.634 16.555 4.820 1.00 52.41 H new ATOM 0 HB2 ASN A 45 -7.888 14.469 3.470 1.00 23.13 H new ATOM 0 HB3 ASN A 45 -9.464 14.046 4.111 1.00 23.13 H new ATOM 0 HD21 ASN A 45 -9.114 15.973 0.568 1.00 23.53 H new ATOM 0 HD22 ASN A 45 -7.723 15.723 1.629 1.00 23.53 H new ATOM 740 N ASN A 46 -7.297 15.280 6.614 1.00 10.44 N ATOM 741 CA ASN A 46 -6.918 14.559 7.863 1.00 51.31 C ATOM 742 C ASN A 46 -6.988 13.024 7.628 1.00 23.22 C ATOM 743 O ASN A 46 -6.848 12.217 8.547 1.00 3.11 O ATOM 744 CB ASN A 46 -7.823 14.986 9.063 1.00 2.24 C ATOM 745 CG ASN A 46 -7.392 14.390 10.402 1.00 62.23 C ATOM 746 OD1 ASN A 46 -6.204 14.164 10.646 1.00 54.23 O ATOM 747 ND2 ASN A 46 -8.349 14.115 11.264 1.00 31.42 N ATOM 0 H ASN A 46 -6.526 15.795 6.190 1.00 10.44 H new ATOM 0 HA ASN A 46 -5.894 14.828 8.120 1.00 51.31 H new ATOM 0 HB2 ASN A 46 -7.818 16.073 9.141 1.00 2.24 H new ATOM 0 HB3 ASN A 46 -8.850 14.686 8.856 1.00 2.24 H new ATOM 0 HD21 ASN A 46 -8.118 13.702 12.167 1.00 31.42 H new ATOM 0 HD22 ASN A 46 -9.321 14.316 11.028 1.00 31.42 H new ATOM 754 N ARG A 47 -7.137 12.636 6.369 1.00 42.40 N ATOM 755 CA ARG A 47 -7.294 11.244 6.033 1.00 4.32 C ATOM 756 C ARG A 47 -5.944 10.662 5.728 1.00 13.00 C ATOM 757 O ARG A 47 -5.071 11.359 5.189 1.00 1.12 O ATOM 758 CB ARG A 47 -8.243 11.065 4.835 1.00 32.11 C ATOM 759 CG ARG A 47 -7.691 11.541 3.526 1.00 42.11 C ATOM 760 CD ARG A 47 -8.693 11.331 2.402 1.00 31.31 C ATOM 761 NE ARG A 47 -8.194 11.811 1.103 1.00 52.43 N ATOM 762 CZ ARG A 47 -8.963 11.980 0.017 1.00 72.44 C ATOM 763 NH1 ARG A 47 -10.242 11.652 0.061 1.00 15.02 N ATOM 764 NH2 ARG A 47 -8.446 12.470 -1.103 1.00 34.30 N ATOM 0 H ARG A 47 -7.151 13.271 5.571 1.00 42.40 H new ATOM 0 HA ARG A 47 -7.737 10.721 6.880 1.00 4.32 H new ATOM 0 HB2 ARG A 47 -8.498 10.009 4.745 1.00 32.11 H new ATOM 0 HB3 ARG A 47 -9.170 11.600 5.040 1.00 32.11 H new ATOM 0 HG2 ARG A 47 -7.436 12.598 3.598 1.00 42.11 H new ATOM 0 HG3 ARG A 47 -6.769 11.006 3.300 1.00 42.11 H new ATOM 0 HD2 ARG A 47 -8.931 10.270 2.326 1.00 31.31 H new ATOM 0 HD3 ARG A 47 -9.620 11.850 2.645 1.00 31.31 H new ATOM 0 HE ARG A 47 -7.201 12.029 1.024 1.00 52.43 H new ATOM 0 HH11 ARG A 47 -10.642 11.272 0.919 1.00 15.02 H new ATOM 0 HH12 ARG A 47 -10.830 11.779 -0.763 1.00 15.02 H new ATOM 0 HH21 ARG A 47 -7.458 12.721 -1.142 1.00 34.30 H new ATOM 0 HH22 ARG A 47 -9.037 12.596 -1.925 1.00 34.30 H new ATOM 778 N GLN A 48 -5.744 9.437 6.085 1.00 10.13 N ATOM 779 CA GLN A 48 -4.526 8.798 5.829 1.00 62.11 C ATOM 780 C GLN A 48 -4.707 7.897 4.620 1.00 24.43 C ATOM 781 O GLN A 48 -5.539 6.996 4.626 1.00 44.20 O ATOM 782 CB GLN A 48 -4.095 8.021 7.044 1.00 51.44 C ATOM 783 CG GLN A 48 -2.679 7.588 6.969 1.00 52.55 C ATOM 784 CD GLN A 48 -2.238 6.757 8.143 1.00 53.44 C ATOM 785 OE1 GLN A 48 -3.020 6.032 8.743 1.00 12.14 O ATOM 786 NE2 GLN A 48 -0.991 6.864 8.493 1.00 11.32 N ATOM 0 H GLN A 48 -6.435 8.860 6.565 1.00 10.13 H new ATOM 0 HA GLN A 48 -3.743 9.525 5.613 1.00 62.11 H new ATOM 0 HB2 GLN A 48 -4.237 8.635 7.933 1.00 51.44 H new ATOM 0 HB3 GLN A 48 -4.734 7.145 7.156 1.00 51.44 H new ATOM 0 HG2 GLN A 48 -2.531 7.015 6.054 1.00 52.55 H new ATOM 0 HG3 GLN A 48 -2.042 8.470 6.899 1.00 52.55 H new ATOM 0 HE21 GLN A 48 -0.366 7.478 7.971 1.00 11.32 H new ATOM 0 HE22 GLN A 48 -0.638 6.334 9.290 1.00 11.32 H new ATOM 795 N VAL A 49 -3.954 8.163 3.606 1.00 35.31 N ATOM 796 CA VAL A 49 -4.069 7.494 2.325 1.00 22.43 C ATOM 797 C VAL A 49 -2.786 6.834 1.891 1.00 73.35 C ATOM 798 O VAL A 49 -1.706 7.154 2.381 1.00 40.11 O ATOM 799 CB VAL A 49 -4.507 8.468 1.210 1.00 61.22 C ATOM 800 CG1 VAL A 49 -5.979 8.807 1.334 1.00 55.00 C ATOM 801 CG2 VAL A 49 -3.680 9.754 1.267 1.00 13.41 C ATOM 0 H VAL A 49 -3.218 8.868 3.632 1.00 35.31 H new ATOM 0 HA VAL A 49 -4.828 6.726 2.474 1.00 22.43 H new ATOM 0 HB VAL A 49 -4.340 7.975 0.252 1.00 61.22 H new ATOM 0 HG11 VAL A 49 -6.262 9.494 0.537 1.00 55.00 H new ATOM 0 HG12 VAL A 49 -6.570 7.895 1.254 1.00 55.00 H new ATOM 0 HG13 VAL A 49 -6.164 9.276 2.300 1.00 55.00 H new ATOM 0 HG21 VAL A 49 -4.002 10.429 0.474 1.00 13.41 H new ATOM 0 HG22 VAL A 49 -3.823 10.236 2.234 1.00 13.41 H new ATOM 0 HG23 VAL A 49 -2.625 9.514 1.133 1.00 13.41 H new ATOM 811 N CYS A 50 -2.913 5.926 0.962 1.00 63.31 N ATOM 812 CA CYS A 50 -1.780 5.265 0.391 1.00 64.32 C ATOM 813 C CYS A 50 -1.393 5.956 -0.907 1.00 64.32 C ATOM 814 O CYS A 50 -2.252 6.267 -1.757 1.00 52.32 O ATOM 815 CB CYS A 50 -2.075 3.784 0.159 1.00 2.10 C ATOM 816 SG CYS A 50 -2.500 2.861 1.684 1.00 45.43 S ATOM 0 H CYS A 50 -3.810 5.625 0.581 1.00 63.31 H new ATOM 0 HA CYS A 50 -0.943 5.326 1.086 1.00 64.32 H new ATOM 0 HB2 CYS A 50 -2.899 3.695 -0.549 1.00 2.10 H new ATOM 0 HB3 CYS A 50 -1.205 3.319 -0.304 1.00 2.10 H new ATOM 821 N ILE A 51 -0.139 6.231 -1.033 1.00 13.51 N ATOM 822 CA ILE A 51 0.416 6.896 -2.164 1.00 22.14 C ATOM 823 C ILE A 51 1.056 5.902 -3.124 1.00 51.11 C ATOM 824 O ILE A 51 1.717 4.945 -2.700 1.00 14.32 O ATOM 825 CB ILE A 51 1.477 7.936 -1.721 1.00 4.03 C ATOM 826 CG1 ILE A 51 0.848 9.094 -0.955 1.00 4.11 C ATOM 827 CG2 ILE A 51 2.265 8.444 -2.882 1.00 22.23 C ATOM 828 CD1 ILE A 51 1.852 10.160 -0.562 1.00 63.45 C ATOM 0 H ILE A 51 0.554 5.990 -0.325 1.00 13.51 H new ATOM 0 HA ILE A 51 -0.399 7.407 -2.676 1.00 22.14 H new ATOM 0 HB ILE A 51 2.161 7.420 -1.047 1.00 4.03 H new ATOM 0 HG12 ILE A 51 0.068 9.546 -1.567 1.00 4.11 H new ATOM 0 HG13 ILE A 51 0.365 8.709 -0.057 1.00 4.11 H new ATOM 0 HG21 ILE A 51 2.999 9.171 -2.534 1.00 22.23 H new ATOM 0 HG22 ILE A 51 2.779 7.613 -3.365 1.00 22.23 H new ATOM 0 HG23 ILE A 51 1.594 8.920 -3.597 1.00 22.23 H new ATOM 0 HD11 ILE A 51 1.343 10.957 -0.020 1.00 63.45 H new ATOM 0 HD12 ILE A 51 2.619 9.720 0.075 1.00 63.45 H new ATOM 0 HD13 ILE A 51 2.317 10.570 -1.459 1.00 63.45 H new ATOM 840 N ASP A 52 0.839 6.141 -4.403 1.00 3.20 N ATOM 841 CA ASP A 52 1.426 5.350 -5.461 1.00 13.14 C ATOM 842 C ASP A 52 2.888 5.740 -5.622 1.00 12.40 C ATOM 843 O ASP A 52 3.192 6.914 -5.858 1.00 31.54 O ATOM 844 CB ASP A 52 0.667 5.597 -6.761 1.00 1.41 C ATOM 845 CG ASP A 52 1.235 4.857 -7.946 1.00 23.22 C ATOM 846 OD1 ASP A 52 1.374 3.621 -7.888 1.00 73.52 O ATOM 847 OD2 ASP A 52 1.549 5.511 -8.950 1.00 75.55 O ATOM 0 H ASP A 52 0.243 6.898 -4.738 1.00 3.20 H new ATOM 0 HA ASP A 52 1.363 4.290 -5.213 1.00 13.14 H new ATOM 0 HB2 ASP A 52 -0.374 5.303 -6.625 1.00 1.41 H new ATOM 0 HB3 ASP A 52 0.670 6.666 -6.976 1.00 1.41 H new ATOM 852 N PRO A 53 3.813 4.772 -5.492 1.00 25.42 N ATOM 853 CA PRO A 53 5.266 5.024 -5.568 1.00 44.42 C ATOM 854 C PRO A 53 5.731 5.581 -6.919 1.00 1.41 C ATOM 855 O PRO A 53 6.869 6.029 -7.057 1.00 51.02 O ATOM 856 CB PRO A 53 5.882 3.637 -5.332 1.00 12.43 C ATOM 857 CG PRO A 53 4.799 2.686 -5.681 1.00 50.34 C ATOM 858 CD PRO A 53 3.534 3.347 -5.238 1.00 72.21 C ATOM 0 HA PRO A 53 5.565 5.783 -4.846 1.00 44.42 H new ATOM 0 HB2 PRO A 53 6.762 3.482 -5.956 1.00 12.43 H new ATOM 0 HB3 PRO A 53 6.199 3.515 -4.296 1.00 12.43 H new ATOM 0 HG2 PRO A 53 4.783 2.484 -6.752 1.00 50.34 H new ATOM 0 HG3 PRO A 53 4.939 1.729 -5.179 1.00 50.34 H new ATOM 0 HD2 PRO A 53 2.672 2.995 -5.805 1.00 72.21 H new ATOM 0 HD3 PRO A 53 3.323 3.156 -4.186 1.00 72.21 H new ATOM 866 N LYS A 54 4.857 5.560 -7.901 1.00 71.13 N ATOM 867 CA LYS A 54 5.192 6.037 -9.217 1.00 13.41 C ATOM 868 C LYS A 54 5.042 7.558 -9.344 1.00 73.23 C ATOM 869 O LYS A 54 5.409 8.133 -10.380 1.00 34.11 O ATOM 870 CB LYS A 54 4.392 5.293 -10.277 1.00 35.04 C ATOM 871 CG LYS A 54 4.713 3.804 -10.310 1.00 72.22 C ATOM 872 CD LYS A 54 3.861 3.042 -11.311 1.00 73.41 C ATOM 873 CE LYS A 54 2.385 3.095 -10.941 1.00 53.33 C ATOM 874 NZ LYS A 54 1.550 2.248 -11.817 1.00 62.54 N ATOM 0 H LYS A 54 3.902 5.214 -7.808 1.00 71.13 H new ATOM 0 HA LYS A 54 6.248 5.825 -9.384 1.00 13.41 H new ATOM 0 HB2 LYS A 54 3.327 5.428 -10.086 1.00 35.04 H new ATOM 0 HB3 LYS A 54 4.598 5.728 -11.255 1.00 35.04 H new ATOM 0 HG2 LYS A 54 5.766 3.669 -10.558 1.00 72.22 H new ATOM 0 HG3 LYS A 54 4.563 3.382 -9.316 1.00 72.22 H new ATOM 0 HD2 LYS A 54 4.003 3.463 -12.306 1.00 73.41 H new ATOM 0 HD3 LYS A 54 4.189 2.004 -11.354 1.00 73.41 H new ATOM 0 HE2 LYS A 54 2.262 2.774 -9.907 1.00 53.33 H new ATOM 0 HE3 LYS A 54 2.036 4.126 -10.999 1.00 53.33 H new ATOM 0 HZ1 LYS A 54 0.555 2.320 -11.523 1.00 62.54 H new ATOM 0 HZ2 LYS A 54 1.644 2.568 -12.802 1.00 62.54 H new ATOM 0 HZ3 LYS A 54 1.862 1.259 -11.744 1.00 62.54 H new ATOM 888 N LEU A 55 4.494 8.214 -8.306 1.00 23.13 N ATOM 889 CA LEU A 55 4.422 9.683 -8.287 1.00 31.31 C ATOM 890 C LEU A 55 5.818 10.281 -8.414 1.00 61.04 C ATOM 891 O LEU A 55 6.748 9.864 -7.721 1.00 34.25 O ATOM 892 CB LEU A 55 3.729 10.185 -7.017 1.00 64.14 C ATOM 893 CG LEU A 55 2.215 9.941 -6.898 1.00 13.40 C ATOM 894 CD1 LEU A 55 1.705 10.522 -5.600 1.00 3.04 C ATOM 895 CD2 LEU A 55 1.488 10.602 -8.046 1.00 50.45 C ATOM 0 H LEU A 55 4.101 7.758 -7.483 1.00 23.13 H new ATOM 0 HA LEU A 55 3.826 10.007 -9.140 1.00 31.31 H new ATOM 0 HB2 LEU A 55 4.215 9.718 -6.160 1.00 64.14 H new ATOM 0 HB3 LEU A 55 3.905 11.258 -6.938 1.00 64.14 H new ATOM 0 HG LEU A 55 2.034 8.866 -6.922 1.00 13.40 H new ATOM 0 HD11 LEU A 55 0.632 10.347 -5.520 1.00 3.04 H new ATOM 0 HD12 LEU A 55 2.214 10.045 -4.763 1.00 3.04 H new ATOM 0 HD13 LEU A 55 1.900 11.594 -5.580 1.00 3.04 H new ATOM 0 HD21 LEU A 55 0.417 10.422 -7.950 1.00 50.45 H new ATOM 0 HD22 LEU A 55 1.679 11.675 -8.028 1.00 50.45 H new ATOM 0 HD23 LEU A 55 1.843 10.186 -8.989 1.00 50.45 H new ATOM 907 N LYS A 56 5.965 11.259 -9.288 1.00 23.03 N ATOM 908 CA LYS A 56 7.267 11.829 -9.593 1.00 20.03 C ATOM 909 C LYS A 56 7.870 12.567 -8.392 1.00 61.24 C ATOM 910 O LYS A 56 9.087 12.533 -8.184 1.00 70.03 O ATOM 911 CB LYS A 56 7.194 12.710 -10.855 1.00 1.12 C ATOM 912 CG LYS A 56 8.521 13.315 -11.289 1.00 63.41 C ATOM 913 CD LYS A 56 8.409 14.038 -12.634 1.00 51.34 C ATOM 914 CE LYS A 56 7.401 15.180 -12.600 1.00 72.22 C ATOM 915 NZ LYS A 56 7.312 15.885 -13.900 1.00 71.34 N ATOM 0 H LYS A 56 5.192 11.679 -9.804 1.00 23.03 H new ATOM 0 HA LYS A 56 7.950 11.008 -9.809 1.00 20.03 H new ATOM 0 HB2 LYS A 56 6.798 12.112 -11.676 1.00 1.12 H new ATOM 0 HB3 LYS A 56 6.484 13.517 -10.677 1.00 1.12 H new ATOM 0 HG2 LYS A 56 8.866 14.015 -10.528 1.00 63.41 H new ATOM 0 HG3 LYS A 56 9.272 12.528 -11.362 1.00 63.41 H new ATOM 0 HD2 LYS A 56 9.387 14.429 -12.915 1.00 51.34 H new ATOM 0 HD3 LYS A 56 8.118 13.323 -13.404 1.00 51.34 H new ATOM 0 HE2 LYS A 56 6.419 14.788 -12.333 1.00 72.22 H new ATOM 0 HE3 LYS A 56 7.684 15.889 -11.822 1.00 72.22 H new ATOM 0 HZ1 LYS A 56 6.615 16.654 -13.831 1.00 71.34 H new ATOM 0 HZ2 LYS A 56 8.242 16.282 -14.144 1.00 71.34 H new ATOM 0 HZ3 LYS A 56 7.017 15.215 -14.639 1.00 71.34 H new ATOM 929 N TRP A 57 7.027 13.198 -7.577 1.00 53.23 N ATOM 930 CA TRP A 57 7.539 13.881 -6.389 1.00 44.14 C ATOM 931 C TRP A 57 7.944 12.841 -5.339 1.00 62.25 C ATOM 932 O TRP A 57 8.798 13.082 -4.483 1.00 23.50 O ATOM 933 CB TRP A 57 6.525 14.895 -5.806 1.00 65.21 C ATOM 934 CG TRP A 57 5.297 14.315 -5.144 1.00 13.03 C ATOM 935 CD1 TRP A 57 4.092 14.018 -5.715 1.00 1.31 C ATOM 936 CD2 TRP A 57 5.166 13.989 -3.761 1.00 52.32 C ATOM 937 NE1 TRP A 57 3.229 13.547 -4.759 1.00 61.03 N ATOM 938 CE2 TRP A 57 3.862 13.512 -3.564 1.00 70.41 C ATOM 939 CE3 TRP A 57 6.028 14.054 -2.672 1.00 70.43 C ATOM 940 CZ2 TRP A 57 3.397 13.108 -2.330 1.00 22.25 C ATOM 941 CZ3 TRP A 57 5.573 13.652 -1.442 1.00 71.04 C ATOM 942 CH2 TRP A 57 4.266 13.181 -1.274 1.00 40.32 C ATOM 0 H TRP A 57 6.017 13.252 -7.709 1.00 53.23 H new ATOM 0 HA TRP A 57 8.414 14.460 -6.684 1.00 44.14 H new ATOM 0 HB2 TRP A 57 7.045 15.516 -5.076 1.00 65.21 H new ATOM 0 HB3 TRP A 57 6.200 15.554 -6.611 1.00 65.21 H new ATOM 0 HD1 TRP A 57 3.855 14.136 -6.762 1.00 1.31 H new ATOM 0 HE1 TRP A 57 2.262 13.267 -4.923 1.00 61.03 H new ATOM 0 HE3 TRP A 57 7.039 14.415 -2.793 1.00 70.43 H new ATOM 0 HZ2 TRP A 57 2.387 12.748 -2.201 1.00 22.25 H new ATOM 0 HZ3 TRP A 57 6.234 13.700 -0.589 1.00 71.04 H new ATOM 0 HH2 TRP A 57 3.937 12.869 -0.294 1.00 40.32 H new ATOM 953 N ILE A 58 7.337 11.678 -5.443 1.00 1.32 N ATOM 954 CA ILE A 58 7.607 10.563 -4.579 1.00 51.34 C ATOM 955 C ILE A 58 8.951 9.962 -4.916 1.00 55.42 C ATOM 956 O ILE A 58 9.677 9.542 -4.036 1.00 45.24 O ATOM 957 CB ILE A 58 6.472 9.508 -4.676 1.00 54.13 C ATOM 958 CG1 ILE A 58 5.228 9.986 -3.948 1.00 32.21 C ATOM 959 CG2 ILE A 58 6.886 8.137 -4.203 1.00 0.11 C ATOM 960 CD1 ILE A 58 5.421 10.143 -2.457 1.00 34.20 C ATOM 0 H ILE A 58 6.627 11.483 -6.149 1.00 1.32 H new ATOM 0 HA ILE A 58 7.641 10.913 -3.547 1.00 51.34 H new ATOM 0 HB ILE A 58 6.241 9.402 -5.736 1.00 54.13 H new ATOM 0 HG12 ILE A 58 4.917 10.942 -4.368 1.00 32.21 H new ATOM 0 HG13 ILE A 58 4.418 9.280 -4.128 1.00 32.21 H new ATOM 0 HG21 ILE A 58 6.045 7.450 -4.298 1.00 0.11 H new ATOM 0 HG22 ILE A 58 7.718 7.779 -4.809 1.00 0.11 H new ATOM 0 HG23 ILE A 58 7.194 8.190 -3.159 1.00 0.11 H new ATOM 0 HD11 ILE A 58 4.491 10.487 -2.004 1.00 34.20 H new ATOM 0 HD12 ILE A 58 5.702 9.183 -2.023 1.00 34.20 H new ATOM 0 HD13 ILE A 58 6.209 10.872 -2.267 1.00 34.20 H new ATOM 972 N GLN A 59 9.290 9.951 -6.181 1.00 42.10 N ATOM 973 CA GLN A 59 10.588 9.473 -6.592 1.00 5.24 C ATOM 974 C GLN A 59 11.685 10.394 -6.061 1.00 55.22 C ATOM 975 O GLN A 59 12.730 9.926 -5.616 1.00 73.14 O ATOM 976 CB GLN A 59 10.654 9.272 -8.096 1.00 43.04 C ATOM 977 CG GLN A 59 9.691 8.198 -8.582 1.00 61.11 C ATOM 978 CD GLN A 59 9.754 7.963 -10.071 1.00 72.40 C ATOM 979 OE1 GLN A 59 10.048 8.874 -10.850 1.00 53.15 O ATOM 980 NE2 GLN A 59 9.489 6.746 -10.475 1.00 12.43 N ATOM 0 H GLN A 59 8.688 10.266 -6.942 1.00 42.10 H new ATOM 0 HA GLN A 59 10.757 8.490 -6.153 1.00 5.24 H new ATOM 0 HB2 GLN A 59 10.426 10.213 -8.596 1.00 43.04 H new ATOM 0 HB3 GLN A 59 11.671 8.999 -8.379 1.00 43.04 H new ATOM 0 HG2 GLN A 59 9.910 7.264 -8.065 1.00 61.11 H new ATOM 0 HG3 GLN A 59 8.675 8.482 -8.310 1.00 61.11 H new ATOM 0 HE21 GLN A 59 9.250 6.024 -9.796 1.00 12.43 H new ATOM 0 HE22 GLN A 59 9.521 6.520 -11.469 1.00 12.43 H new ATOM 989 N GLU A 60 11.418 11.708 -6.058 1.00 24.20 N ATOM 990 CA GLU A 60 12.334 12.672 -5.441 1.00 72.40 C ATOM 991 C GLU A 60 12.430 12.408 -3.944 1.00 34.02 C ATOM 992 O GLU A 60 13.471 12.591 -3.327 1.00 33.23 O ATOM 993 CB GLU A 60 11.879 14.114 -5.675 1.00 42.23 C ATOM 994 CG GLU A 60 11.937 14.571 -7.115 1.00 51.44 C ATOM 995 CD GLU A 60 13.327 14.457 -7.691 1.00 11.21 C ATOM 996 OE1 GLU A 60 14.281 15.011 -7.105 1.00 65.13 O ATOM 997 OE2 GLU A 60 13.493 13.785 -8.712 1.00 50.32 O ATOM 0 H GLU A 60 10.583 12.122 -6.472 1.00 24.20 H new ATOM 0 HA GLU A 60 13.311 12.545 -5.906 1.00 72.40 H new ATOM 0 HB2 GLU A 60 10.855 14.220 -5.316 1.00 42.23 H new ATOM 0 HB3 GLU A 60 12.499 14.778 -5.072 1.00 42.23 H new ATOM 0 HG2 GLU A 60 11.247 13.974 -7.712 1.00 51.44 H new ATOM 0 HG3 GLU A 60 11.602 15.606 -7.180 1.00 51.44 H new ATOM 1004 N TYR A 61 11.334 11.979 -3.379 1.00 72.44 N ATOM 1005 CA TYR A 61 11.273 11.623 -1.982 1.00 40.24 C ATOM 1006 C TYR A 61 12.099 10.363 -1.718 1.00 64.41 C ATOM 1007 O TYR A 61 12.895 10.330 -0.799 1.00 43.52 O ATOM 1008 CB TYR A 61 9.798 11.448 -1.550 1.00 64.54 C ATOM 1009 CG TYR A 61 9.588 10.905 -0.154 1.00 34.21 C ATOM 1010 CD1 TYR A 61 9.983 11.619 0.964 1.00 20.25 C ATOM 1011 CD2 TYR A 61 8.976 9.670 0.037 1.00 13.40 C ATOM 1012 CE1 TYR A 61 9.782 11.119 2.234 1.00 32.10 C ATOM 1013 CE2 TYR A 61 8.769 9.162 1.295 1.00 12.13 C ATOM 1014 CZ TYR A 61 9.176 9.890 2.396 1.00 20.42 C ATOM 1015 OH TYR A 61 8.971 9.393 3.665 1.00 30.41 O ATOM 0 H TYR A 61 10.451 11.865 -3.876 1.00 72.44 H new ATOM 0 HA TYR A 61 11.704 12.425 -1.382 1.00 40.24 H new ATOM 0 HB2 TYR A 61 9.299 12.414 -1.624 1.00 64.54 H new ATOM 0 HB3 TYR A 61 9.307 10.781 -2.258 1.00 64.54 H new ATOM 0 HD1 TYR A 61 10.456 12.582 0.840 1.00 20.25 H new ATOM 0 HD2 TYR A 61 8.657 9.099 -0.823 1.00 13.40 H new ATOM 0 HE1 TYR A 61 10.097 11.687 3.097 1.00 32.10 H new ATOM 0 HE2 TYR A 61 8.292 8.201 1.423 1.00 12.13 H new ATOM 0 HH TYR A 61 8.332 8.651 3.626 1.00 30.41 H new ATOM 1025 N LEU A 62 11.923 9.362 -2.554 1.00 31.44 N ATOM 1026 CA LEU A 62 12.606 8.083 -2.417 1.00 71.31 C ATOM 1027 C LEU A 62 14.101 8.190 -2.610 1.00 63.13 C ATOM 1028 O LEU A 62 14.864 7.799 -1.728 1.00 71.32 O ATOM 1029 CB LEU A 62 12.029 7.069 -3.397 1.00 10.14 C ATOM 1030 CG LEU A 62 10.581 6.672 -3.159 1.00 54.11 C ATOM 1031 CD1 LEU A 62 10.101 5.728 -4.244 1.00 42.42 C ATOM 1032 CD2 LEU A 62 10.451 6.034 -1.793 1.00 63.12 C ATOM 0 H LEU A 62 11.296 9.409 -3.358 1.00 31.44 H new ATOM 0 HA LEU A 62 12.438 7.748 -1.394 1.00 71.31 H new ATOM 0 HB2 LEU A 62 12.114 7.476 -4.405 1.00 10.14 H new ATOM 0 HB3 LEU A 62 12.643 6.169 -3.364 1.00 10.14 H new ATOM 0 HG LEU A 62 9.955 7.564 -3.194 1.00 54.11 H new ATOM 0 HD11 LEU A 62 9.063 5.455 -4.056 1.00 42.42 H new ATOM 0 HD12 LEU A 62 10.177 6.220 -5.214 1.00 42.42 H new ATOM 0 HD13 LEU A 62 10.718 4.829 -4.243 1.00 42.42 H new ATOM 0 HD21 LEU A 62 9.413 5.749 -1.622 1.00 63.12 H new ATOM 0 HD22 LEU A 62 11.083 5.148 -1.744 1.00 63.12 H new ATOM 0 HD23 LEU A 62 10.763 6.745 -1.028 1.00 63.12 H new ATOM 1044 N GLU A 63 14.520 8.746 -3.733 1.00 11.31 N ATOM 1045 CA GLU A 63 15.954 8.847 -4.044 1.00 32.22 C ATOM 1046 C GLU A 63 16.710 9.590 -2.958 1.00 12.05 C ATOM 1047 O GLU A 63 17.819 9.213 -2.583 1.00 4.21 O ATOM 1048 CB GLU A 63 16.187 9.567 -5.356 1.00 53.53 C ATOM 1049 CG GLU A 63 15.553 8.946 -6.563 1.00 31.32 C ATOM 1050 CD GLU A 63 15.923 9.708 -7.794 1.00 22.04 C ATOM 1051 OE1 GLU A 63 15.569 10.903 -7.897 1.00 44.25 O ATOM 1052 OE2 GLU A 63 16.580 9.133 -8.685 1.00 61.24 O ATOM 0 H GLU A 63 13.902 9.134 -4.446 1.00 11.31 H new ATOM 0 HA GLU A 63 16.323 7.824 -4.113 1.00 32.22 H new ATOM 0 HB2 GLU A 63 15.817 10.588 -5.259 1.00 53.53 H new ATOM 0 HB3 GLU A 63 17.262 9.633 -5.527 1.00 53.53 H new ATOM 0 HG2 GLU A 63 15.875 7.909 -6.658 1.00 31.32 H new ATOM 0 HG3 GLU A 63 14.469 8.934 -6.447 1.00 31.32 H new ATOM 1059 N LYS A 64 16.104 10.628 -2.442 1.00 62.11 N ATOM 1060 CA LYS A 64 16.745 11.458 -1.452 1.00 10.52 C ATOM 1061 C LYS A 64 16.493 10.976 -0.031 1.00 71.34 C ATOM 1062 O LYS A 64 16.968 11.571 0.929 1.00 14.34 O ATOM 1063 CB LYS A 64 16.377 12.932 -1.618 1.00 23.20 C ATOM 1064 CG LYS A 64 16.950 13.617 -2.888 1.00 62.10 C ATOM 1065 CD LYS A 64 16.344 13.101 -4.207 1.00 53.03 C ATOM 1066 CE LYS A 64 16.992 13.752 -5.430 1.00 70.20 C ATOM 1067 NZ LYS A 64 16.366 13.323 -6.724 1.00 32.34 N ATOM 0 H LYS A 64 15.160 10.921 -2.693 1.00 62.11 H new ATOM 0 HA LYS A 64 17.817 11.367 -1.627 1.00 10.52 H new ATOM 0 HB2 LYS A 64 15.291 13.019 -1.636 1.00 23.20 H new ATOM 0 HB3 LYS A 64 16.726 13.478 -0.741 1.00 23.20 H new ATOM 0 HG2 LYS A 64 16.779 14.691 -2.817 1.00 62.10 H new ATOM 0 HG3 LYS A 64 18.029 13.467 -2.913 1.00 62.10 H new ATOM 0 HD2 LYS A 64 16.468 12.020 -4.264 1.00 53.03 H new ATOM 0 HD3 LYS A 64 15.272 13.300 -4.216 1.00 53.03 H new ATOM 0 HE2 LYS A 64 16.919 14.836 -5.339 1.00 70.20 H new ATOM 0 HE3 LYS A 64 18.053 13.504 -5.447 1.00 70.20 H new ATOM 0 HZ1 LYS A 64 17.050 13.444 -7.498 1.00 32.34 H new ATOM 0 HZ2 LYS A 64 16.088 12.323 -6.660 1.00 32.34 H new ATOM 0 HZ3 LYS A 64 15.525 13.905 -6.912 1.00 32.34 H new ATOM 1081 N ALA A 65 15.740 9.923 0.101 1.00 55.31 N ATOM 1082 CA ALA A 65 15.551 9.298 1.399 1.00 25.12 C ATOM 1083 C ALA A 65 16.500 8.119 1.522 1.00 3.24 C ATOM 1084 O ALA A 65 17.113 7.898 2.570 1.00 33.14 O ATOM 1085 CB ALA A 65 14.106 8.843 1.600 1.00 52.35 C ATOM 0 H ALA A 65 15.243 9.472 -0.667 1.00 55.31 H new ATOM 0 HA ALA A 65 15.768 10.032 2.175 1.00 25.12 H new ATOM 0 HB1 ALA A 65 14.003 8.380 2.582 1.00 52.35 H new ATOM 0 HB2 ALA A 65 13.441 9.704 1.533 1.00 52.35 H new ATOM 0 HB3 ALA A 65 13.842 8.120 0.829 1.00 52.35 H new ATOM 1091 N LEU A 66 16.636 7.385 0.434 1.00 3.33 N ATOM 1092 CA LEU A 66 17.502 6.227 0.386 1.00 12.14 C ATOM 1093 C LEU A 66 18.951 6.603 0.179 1.00 42.22 C ATOM 1094 O LEU A 66 19.830 6.139 0.911 1.00 13.42 O ATOM 1095 CB LEU A 66 17.043 5.217 -0.658 1.00 42.04 C ATOM 1096 CG LEU A 66 15.824 4.349 -0.288 1.00 41.01 C ATOM 1097 CD1 LEU A 66 16.100 3.491 0.941 1.00 70.33 C ATOM 1098 CD2 LEU A 66 14.545 5.154 -0.106 1.00 64.43 C ATOM 0 H LEU A 66 16.148 7.577 -0.441 1.00 3.33 H new ATOM 0 HA LEU A 66 17.429 5.749 1.363 1.00 12.14 H new ATOM 0 HB2 LEU A 66 16.811 5.757 -1.576 1.00 42.04 H new ATOM 0 HB3 LEU A 66 17.879 4.554 -0.881 1.00 42.04 H new ATOM 0 HG LEU A 66 15.660 3.691 -1.141 1.00 41.01 H new ATOM 0 HD11 LEU A 66 15.219 2.893 1.172 1.00 70.33 H new ATOM 0 HD12 LEU A 66 16.945 2.831 0.742 1.00 70.33 H new ATOM 0 HD13 LEU A 66 16.334 4.135 1.789 1.00 70.33 H new ATOM 0 HD21 LEU A 66 13.726 4.483 0.153 1.00 64.43 H new ATOM 0 HD22 LEU A 66 14.684 5.882 0.693 1.00 64.43 H new ATOM 0 HD23 LEU A 66 14.308 5.675 -1.034 1.00 64.43 H new ATOM 1110 N ASN A 67 19.216 7.439 -0.799 1.00 55.53 N ATOM 1111 CA ASN A 67 20.575 7.883 -1.039 1.00 3.30 C ATOM 1112 C ASN A 67 20.777 9.237 -0.426 1.00 13.44 C ATOM 1113 O ASN A 67 20.640 10.272 -1.093 1.00 64.44 O ATOM 1114 CB ASN A 67 20.943 7.907 -2.533 1.00 71.44 C ATOM 1115 CG ASN A 67 20.886 6.545 -3.186 1.00 51.43 C ATOM 1116 OD1 ASN A 67 19.841 6.128 -3.679 1.00 51.34 O ATOM 1117 ND2 ASN A 67 21.997 5.853 -3.227 1.00 40.31 N ATOM 0 H ASN A 67 18.519 7.823 -1.436 1.00 55.53 H new ATOM 0 HA ASN A 67 21.242 7.159 -0.570 1.00 3.30 H new ATOM 0 HB2 ASN A 67 20.265 8.581 -3.056 1.00 71.44 H new ATOM 0 HB3 ASN A 67 21.948 8.314 -2.646 1.00 71.44 H new ATOM 0 HD21 ASN A 67 22.012 4.938 -3.678 1.00 40.31 H new ATOM 0 HD22 ASN A 67 22.848 6.229 -2.808 1.00 40.31 H new ATOM 1124 N LYS A 68 21.028 9.239 0.849 1.00 52.11 N ATOM 1125 CA LYS A 68 21.237 10.439 1.601 1.00 2.33 C ATOM 1126 C LYS A 68 21.969 10.043 2.854 1.00 10.21 C ATOM 1127 O LYS A 68 23.185 10.242 2.913 1.00 38.00 O ATOM 1128 CB LYS A 68 19.879 11.118 1.912 1.00 71.42 C ATOM 1129 CG LYS A 68 19.931 12.527 2.527 1.00 24.03 C ATOM 1130 CD LYS A 68 20.380 12.533 3.978 1.00 74.33 C ATOM 1131 CE LYS A 68 19.400 11.788 4.875 1.00 11.25 C ATOM 1132 NZ LYS A 68 19.762 11.890 6.296 1.00 52.43 N ATOM 1133 OXT LYS A 68 21.332 9.462 3.753 1.00 38.00 O ATOM 0 H LYS A 68 21.095 8.388 1.407 1.00 52.11 H new ATOM 0 HA LYS A 68 21.825 11.167 1.043 1.00 2.33 H new ATOM 0 HB2 LYS A 68 19.307 11.173 0.986 1.00 71.42 H new ATOM 0 HB3 LYS A 68 19.324 10.471 2.592 1.00 71.42 H new ATOM 0 HG2 LYS A 68 20.610 13.147 1.941 1.00 24.03 H new ATOM 0 HG3 LYS A 68 18.943 12.983 2.458 1.00 24.03 H new ATOM 0 HD2 LYS A 68 21.366 12.074 4.056 1.00 74.33 H new ATOM 0 HD3 LYS A 68 20.480 13.562 4.324 1.00 74.33 H new ATOM 0 HE2 LYS A 68 18.397 12.189 4.727 1.00 11.25 H new ATOM 0 HE3 LYS A 68 19.369 10.738 4.584 1.00 11.25 H new ATOM 0 HZ1 LYS A 68 19.068 11.369 6.869 1.00 52.43 H new ATOM 0 HZ2 LYS A 68 20.708 11.484 6.443 1.00 52.43 H new ATOM 0 HZ3 LYS A 68 19.766 12.890 6.582 1.00 52.43 H new