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 -75:sc= 0.549 USER MOD Set 1.2: A 37 GLN : amide:sc= -2.04 K(o=-1.5,f=-3.5!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.34 X(o=-0.34,f=-0.76) USER MOD Single : A 22 ASN : amide:sc= -1.09 X(o=-1.1,f=-1.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.232 X(o=-0.23,f=-0.11) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 45 ASN : amide:sc= -4.89! C(o=-4.9!,f=-6.8!) USER MOD Single : A 46 ASN : amide:sc= -0.185 K(o=-0.19,f=-2.3!) USER MOD Single : A 48 GLN : amide:sc= -0.0791 X(o=-0.079,f=-0.55) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 163:sc= -0.0578 (180deg=-0.372) USER MOD Single : A 59 GLN : amide:sc= -0.288 X(o=-0.29,f=-0.12) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0341) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 11.671 -6.471 2.338 1.00 72.33 N ATOM 140 CA CYS A 9 10.757 -5.482 1.872 1.00 12.10 C ATOM 141 C CYS A 9 9.525 -5.516 2.742 1.00 35.51 C ATOM 142 O CYS A 9 9.035 -6.592 3.072 1.00 12.34 O ATOM 143 CB CYS A 9 10.341 -5.751 0.420 1.00 24.53 C ATOM 144 SG CYS A 9 11.684 -5.755 -0.804 1.00 65.50 S ATOM 0 HA CYS A 9 11.244 -4.508 1.919 1.00 12.10 H new ATOM 0 HB2 CYS A 9 9.837 -6.716 0.380 1.00 24.53 H new ATOM 0 HB3 CYS A 9 9.610 -4.997 0.126 1.00 24.53 H new ATOM 149 N PRO A 10 9.014 -4.339 3.148 1.00 41.23 N ATOM 150 CA PRO A 10 7.759 -4.225 3.922 1.00 2.53 C ATOM 151 C PRO A 10 6.566 -4.819 3.165 1.00 61.32 C ATOM 152 O PRO A 10 5.566 -5.227 3.763 1.00 62.35 O ATOM 153 CB PRO A 10 7.599 -2.709 4.095 1.00 60.23 C ATOM 154 CG PRO A 10 8.991 -2.201 4.023 1.00 11.31 C ATOM 155 CD PRO A 10 9.652 -3.026 2.969 1.00 61.22 C ATOM 0 HA PRO A 10 7.794 -4.771 4.865 1.00 2.53 H new ATOM 0 HB2 PRO A 10 6.975 -2.280 3.312 1.00 60.23 H new ATOM 0 HB3 PRO A 10 7.131 -2.461 5.048 1.00 60.23 H new ATOM 0 HG2 PRO A 10 9.011 -1.142 3.765 1.00 11.31 H new ATOM 0 HG3 PRO A 10 9.499 -2.306 4.982 1.00 11.31 H new ATOM 0 HD2 PRO A 10 9.480 -2.624 1.971 1.00 61.22 H new ATOM 0 HD3 PRO A 10 10.732 -3.076 3.110 1.00 61.22 H new ATOM 163 N CYS A 11 6.683 -4.870 1.858 1.00 42.53 N ATOM 164 CA CYS A 11 5.676 -5.472 1.021 1.00 33.24 C ATOM 165 C CYS A 11 6.316 -6.341 -0.008 1.00 74.03 C ATOM 166 O CYS A 11 7.409 -6.046 -0.482 1.00 44.42 O ATOM 167 CB CYS A 11 4.874 -4.418 0.289 1.00 60.14 C ATOM 168 SG CYS A 11 3.890 -3.336 1.342 1.00 54.14 S ATOM 0 H CYS A 11 7.481 -4.494 1.346 1.00 42.53 H new ATOM 0 HA CYS A 11 5.022 -6.054 1.670 1.00 33.24 H new ATOM 0 HB2 CYS A 11 5.559 -3.804 -0.297 1.00 60.14 H new ATOM 0 HB3 CYS A 11 4.209 -4.915 -0.417 1.00 60.14 H new ATOM 173 N ARG A 12 5.643 -7.401 -0.343 1.00 21.23 N ATOM 174 CA ARG A 12 6.046 -8.288 -1.401 1.00 10.15 C ATOM 175 C ARG A 12 4.870 -8.544 -2.324 1.00 14.13 C ATOM 176 O ARG A 12 5.046 -8.846 -3.505 1.00 31.51 O ATOM 177 CB ARG A 12 6.640 -9.590 -0.852 1.00 22.12 C ATOM 178 CG ARG A 12 7.950 -9.378 -0.107 1.00 24.50 C ATOM 179 CD ARG A 12 8.529 -10.672 0.411 1.00 10.41 C ATOM 180 NE ARG A 12 7.696 -11.299 1.444 1.00 23.23 N ATOM 181 CZ ARG A 12 8.049 -12.393 2.131 1.00 65.01 C ATOM 182 NH1 ARG A 12 9.210 -12.990 1.873 1.00 52.25 N ATOM 183 NH2 ARG A 12 7.240 -12.881 3.068 1.00 11.33 N ATOM 0 H ARG A 12 4.779 -7.682 0.120 1.00 21.23 H new ATOM 0 HA ARG A 12 6.839 -7.811 -1.977 1.00 10.15 H new ATOM 0 HB2 ARG A 12 5.919 -10.058 -0.182 1.00 22.12 H new ATOM 0 HB3 ARG A 12 6.805 -10.284 -1.676 1.00 22.12 H new ATOM 0 HG2 ARG A 12 8.670 -8.900 -0.771 1.00 24.50 H new ATOM 0 HG3 ARG A 12 7.785 -8.696 0.727 1.00 24.50 H new ATOM 0 HD2 ARG A 12 8.653 -11.367 -0.420 1.00 10.41 H new ATOM 0 HD3 ARG A 12 9.522 -10.482 0.818 1.00 10.41 H new ATOM 0 HE ARG A 12 6.792 -10.875 1.652 1.00 23.23 H new ATOM 0 HH11 ARG A 12 9.828 -12.614 1.154 1.00 52.25 H new ATOM 0 HH12 ARG A 12 9.482 -13.823 2.394 1.00 52.25 H new ATOM 0 HH21 ARG A 12 6.350 -12.422 3.263 1.00 11.33 H new ATOM 0 HH22 ARG A 12 7.509 -13.714 3.591 1.00 11.33 H new ATOM 197 N PHE A 13 3.670 -8.404 -1.787 1.00 73.44 N ATOM 198 CA PHE A 13 2.466 -8.507 -2.580 1.00 5.41 C ATOM 199 C PHE A 13 1.875 -7.114 -2.744 1.00 33.02 C ATOM 200 O PHE A 13 1.927 -6.311 -1.821 1.00 53.15 O ATOM 201 CB PHE A 13 1.432 -9.480 -1.942 1.00 74.12 C ATOM 202 CG PHE A 13 0.928 -9.088 -0.560 1.00 35.25 C ATOM 203 CD1 PHE A 13 -0.195 -8.279 -0.413 1.00 2.14 C ATOM 204 CD2 PHE A 13 1.573 -9.536 0.582 1.00 2.22 C ATOM 205 CE1 PHE A 13 -0.657 -7.927 0.838 1.00 1.32 C ATOM 206 CE2 PHE A 13 1.114 -9.185 1.840 1.00 11.30 C ATOM 207 CZ PHE A 13 -0.002 -8.379 1.966 1.00 73.24 C ATOM 0 H PHE A 13 3.508 -8.217 -0.797 1.00 73.44 H new ATOM 0 HA PHE A 13 2.718 -8.922 -3.556 1.00 5.41 H new ATOM 0 HB2 PHE A 13 0.576 -9.563 -2.612 1.00 74.12 H new ATOM 0 HB3 PHE A 13 1.883 -10.470 -1.878 1.00 74.12 H new ATOM 0 HD1 PHE A 13 -0.712 -7.922 -1.291 1.00 2.14 H new ATOM 0 HD2 PHE A 13 2.445 -10.167 0.489 1.00 2.22 H new ATOM 0 HE1 PHE A 13 -1.530 -7.299 0.935 1.00 1.32 H new ATOM 0 HE2 PHE A 13 1.627 -9.540 2.722 1.00 11.30 H new ATOM 0 HZ PHE A 13 -0.361 -8.103 2.946 1.00 73.24 H new ATOM 217 N PHE A 14 1.371 -6.822 -3.909 1.00 51.12 N ATOM 218 CA PHE A 14 0.765 -5.532 -4.197 1.00 31.34 C ATOM 219 C PHE A 14 -0.517 -5.775 -4.921 1.00 54.21 C ATOM 220 O PHE A 14 -0.652 -6.797 -5.610 1.00 61.01 O ATOM 221 CB PHE A 14 1.653 -4.706 -5.114 1.00 54.22 C ATOM 222 CG PHE A 14 3.040 -4.457 -4.641 1.00 24.22 C ATOM 223 CD1 PHE A 14 3.297 -3.514 -3.683 1.00 75.51 C ATOM 224 CD2 PHE A 14 4.092 -5.170 -5.174 1.00 73.22 C ATOM 225 CE1 PHE A 14 4.574 -3.280 -3.258 1.00 12.14 C ATOM 226 CE2 PHE A 14 5.375 -4.944 -4.756 1.00 4.13 C ATOM 227 CZ PHE A 14 5.623 -3.996 -3.793 1.00 32.05 C ATOM 0 H PHE A 14 1.364 -7.469 -4.697 1.00 51.12 H new ATOM 0 HA PHE A 14 0.616 -4.998 -3.259 1.00 31.34 H new ATOM 0 HB2 PHE A 14 1.706 -5.207 -6.081 1.00 54.22 H new ATOM 0 HB3 PHE A 14 1.171 -3.743 -5.280 1.00 54.22 H new ATOM 0 HD1 PHE A 14 2.481 -2.948 -3.258 1.00 75.51 H new ATOM 0 HD2 PHE A 14 3.901 -5.916 -5.931 1.00 73.22 H new ATOM 0 HE1 PHE A 14 4.762 -2.533 -2.501 1.00 12.14 H new ATOM 0 HE2 PHE A 14 6.191 -5.509 -5.182 1.00 4.13 H new ATOM 0 HZ PHE A 14 6.633 -3.813 -3.458 1.00 32.05 H new ATOM 237 N GLU A 15 -1.459 -4.900 -4.768 1.00 65.04 N ATOM 238 CA GLU A 15 -2.672 -5.024 -5.504 1.00 15.44 C ATOM 239 C GLU A 15 -2.737 -4.033 -6.629 1.00 52.42 C ATOM 240 O GLU A 15 -2.332 -2.873 -6.487 1.00 34.43 O ATOM 241 CB GLU A 15 -3.910 -4.870 -4.644 1.00 40.05 C ATOM 242 CG GLU A 15 -4.090 -5.912 -3.599 1.00 65.03 C ATOM 243 CD GLU A 15 -5.415 -5.779 -2.901 1.00 51.45 C ATOM 244 OE1 GLU A 15 -5.595 -4.856 -2.109 1.00 1.03 O ATOM 245 OE2 GLU A 15 -6.333 -6.594 -3.182 1.00 42.02 O ATOM 0 H GLU A 15 -1.411 -4.096 -4.142 1.00 65.04 H new ATOM 0 HA GLU A 15 -2.662 -6.038 -5.904 1.00 15.44 H new ATOM 0 HB2 GLU A 15 -3.877 -3.894 -4.159 1.00 40.05 H new ATOM 0 HB3 GLU A 15 -4.786 -4.874 -5.293 1.00 40.05 H new ATOM 0 HG2 GLU A 15 -4.016 -6.900 -4.054 1.00 65.03 H new ATOM 0 HG3 GLU A 15 -3.285 -5.837 -2.868 1.00 65.03 H new ATOM 252 N SER A 16 -3.223 -4.499 -7.734 1.00 72.13 N ATOM 253 CA SER A 16 -3.524 -3.660 -8.863 1.00 73.54 C ATOM 254 C SER A 16 -5.052 -3.545 -8.970 1.00 73.44 C ATOM 255 O SER A 16 -5.601 -2.955 -9.887 1.00 3.40 O ATOM 256 CB SER A 16 -2.915 -4.238 -10.144 1.00 24.32 C ATOM 257 OG SER A 16 -1.494 -4.326 -10.031 1.00 33.53 O ATOM 0 H SER A 16 -3.427 -5.487 -7.886 1.00 72.13 H new ATOM 0 HA SER A 16 -3.090 -2.669 -8.727 1.00 73.54 H new ATOM 0 HB2 SER A 16 -3.332 -5.227 -10.337 1.00 24.32 H new ATOM 0 HB3 SER A 16 -3.179 -3.609 -10.994 1.00 24.32 H new ATOM 0 HG SER A 16 -1.123 -4.699 -10.858 1.00 33.53 H new ATOM 263 N HIS A 17 -5.709 -4.118 -7.983 1.00 74.32 N ATOM 264 CA HIS A 17 -7.154 -4.114 -7.861 1.00 71.40 C ATOM 265 C HIS A 17 -7.563 -3.056 -6.817 1.00 21.35 C ATOM 266 O HIS A 17 -8.695 -3.021 -6.347 1.00 44.13 O ATOM 267 CB HIS A 17 -7.617 -5.533 -7.433 1.00 72.33 C ATOM 268 CG HIS A 17 -9.102 -5.713 -7.347 1.00 12.14 C ATOM 269 ND1 HIS A 17 -9.785 -5.648 -6.167 1.00 34.04 N ATOM 270 CD2 HIS A 17 -10.031 -5.938 -8.304 1.00 14.45 C ATOM 271 CE1 HIS A 17 -11.058 -5.816 -6.392 1.00 10.03 C ATOM 272 NE2 HIS A 17 -11.243 -5.997 -7.678 1.00 63.13 N ATOM 0 H HIS A 17 -5.242 -4.613 -7.223 1.00 74.32 H new ATOM 0 HA HIS A 17 -7.627 -3.862 -8.810 1.00 71.40 H new ATOM 0 HB2 HIS A 17 -7.218 -6.259 -8.142 1.00 72.33 H new ATOM 0 HB3 HIS A 17 -7.181 -5.764 -6.461 1.00 72.33 H new ATOM 0 HD2 HIS A 17 -9.849 -6.050 -9.363 1.00 14.45 H new ATOM 0 HE1 HIS A 17 -11.834 -5.808 -5.641 1.00 10.03 H new ATOM 0 HE2 HIS A 17 -12.142 -6.155 -8.134 1.00 63.13 H new ATOM 281 N VAL A 18 -6.651 -2.176 -6.491 1.00 2.03 N ATOM 282 CA VAL A 18 -6.921 -1.178 -5.477 1.00 4.15 C ATOM 283 C VAL A 18 -7.759 -0.058 -6.041 1.00 12.03 C ATOM 284 O VAL A 18 -7.442 0.492 -7.102 1.00 21.55 O ATOM 285 CB VAL A 18 -5.643 -0.571 -4.877 1.00 1.32 C ATOM 286 CG1 VAL A 18 -5.994 0.320 -3.682 1.00 64.41 C ATOM 287 CG2 VAL A 18 -4.676 -1.651 -4.467 1.00 0.43 C ATOM 0 H VAL A 18 -5.721 -2.126 -6.907 1.00 2.03 H new ATOM 0 HA VAL A 18 -7.458 -1.698 -4.684 1.00 4.15 H new ATOM 0 HB VAL A 18 -5.160 0.040 -5.640 1.00 1.32 H new ATOM 0 HG11 VAL A 18 -5.081 0.745 -3.264 1.00 64.41 H new ATOM 0 HG12 VAL A 18 -6.652 1.125 -4.009 1.00 64.41 H new ATOM 0 HG13 VAL A 18 -6.499 -0.275 -2.921 1.00 64.41 H new ATOM 0 HG21 VAL A 18 -3.780 -1.196 -4.045 1.00 0.43 H new ATOM 0 HG22 VAL A 18 -5.143 -2.293 -3.720 1.00 0.43 H new ATOM 0 HG23 VAL A 18 -4.405 -2.247 -5.339 1.00 0.43 H new ATOM 297 N ALA A 19 -8.804 0.272 -5.341 1.00 21.40 N ATOM 298 CA ALA A 19 -9.657 1.348 -5.714 1.00 11.23 C ATOM 299 C ALA A 19 -9.332 2.513 -4.809 1.00 62.33 C ATOM 300 O ALA A 19 -9.109 2.330 -3.633 1.00 11.32 O ATOM 301 CB ALA A 19 -11.108 0.929 -5.530 1.00 54.40 C ATOM 0 H ALA A 19 -9.086 -0.207 -4.486 1.00 21.40 H new ATOM 0 HA ALA A 19 -9.509 1.625 -6.758 1.00 11.23 H new ATOM 0 HB1 ALA A 19 -11.763 1.752 -5.815 1.00 54.40 H new ATOM 0 HB2 ALA A 19 -11.319 0.063 -6.157 1.00 54.40 H new ATOM 0 HB3 ALA A 19 -11.283 0.671 -4.485 1.00 54.40 H new ATOM 307 N ARG A 20 -9.301 3.704 -5.318 1.00 43.05 N ATOM 308 CA ARG A 20 -8.996 4.831 -4.453 1.00 52.01 C ATOM 309 C ARG A 20 -10.155 5.079 -3.481 1.00 64.33 C ATOM 310 O ARG A 20 -10.004 5.726 -2.450 1.00 24.32 O ATOM 311 CB ARG A 20 -8.651 6.062 -5.260 1.00 23.31 C ATOM 312 CG ARG A 20 -8.229 7.257 -4.422 1.00 52.45 C ATOM 313 CD ARG A 20 -7.745 8.366 -5.306 1.00 52.34 C ATOM 314 NE ARG A 20 -8.778 8.789 -6.252 1.00 40.20 N ATOM 315 CZ ARG A 20 -8.560 9.392 -7.423 1.00 51.33 C ATOM 316 NH1 ARG A 20 -7.316 9.660 -7.831 1.00 70.45 N ATOM 317 NH2 ARG A 20 -9.589 9.722 -8.188 1.00 45.02 N ATOM 0 H ARG A 20 -9.475 3.932 -6.297 1.00 43.05 H new ATOM 0 HA ARG A 20 -8.113 4.591 -3.861 1.00 52.01 H new ATOM 0 HB2 ARG A 20 -7.846 5.815 -5.952 1.00 23.31 H new ATOM 0 HB3 ARG A 20 -9.515 6.342 -5.863 1.00 23.31 H new ATOM 0 HG2 ARG A 20 -9.069 7.603 -3.820 1.00 52.45 H new ATOM 0 HG3 ARG A 20 -7.440 6.964 -3.729 1.00 52.45 H new ATOM 0 HD2 ARG A 20 -7.442 9.215 -4.693 1.00 52.34 H new ATOM 0 HD3 ARG A 20 -6.862 8.037 -5.854 1.00 52.34 H new ATOM 0 HE ARG A 20 -9.748 8.608 -5.995 1.00 40.20 H new ATOM 0 HH11 ARG A 20 -6.521 9.403 -7.246 1.00 70.45 H new ATOM 0 HH12 ARG A 20 -7.162 10.121 -8.728 1.00 70.45 H new ATOM 0 HH21 ARG A 20 -10.540 9.515 -7.881 1.00 45.02 H new ATOM 0 HH22 ARG A 20 -9.431 10.183 -9.084 1.00 45.02 H new ATOM 331 N ALA A 21 -11.290 4.531 -3.814 1.00 12.40 N ATOM 332 CA ALA A 21 -12.458 4.609 -2.975 1.00 23.41 C ATOM 333 C ALA A 21 -12.452 3.538 -1.865 1.00 24.42 C ATOM 334 O ALA A 21 -13.267 3.602 -0.944 1.00 23.12 O ATOM 335 CB ALA A 21 -13.719 4.506 -3.812 1.00 62.33 C ATOM 0 H ALA A 21 -11.434 4.013 -4.681 1.00 12.40 H new ATOM 0 HA ALA A 21 -12.439 5.581 -2.481 1.00 23.41 H new ATOM 0 HB1 ALA A 21 -14.593 4.567 -3.163 1.00 62.33 H new ATOM 0 HB2 ALA A 21 -13.745 5.323 -4.533 1.00 62.33 H new ATOM 0 HB3 ALA A 21 -13.727 3.554 -4.343 1.00 62.33 H new ATOM 341 N ASN A 22 -11.537 2.548 -1.945 1.00 14.42 N ATOM 342 CA ASN A 22 -11.510 1.485 -0.924 1.00 41.15 C ATOM 343 C ASN A 22 -10.307 1.618 -0.017 1.00 71.21 C ATOM 344 O ASN A 22 -10.205 0.929 1.000 1.00 54.22 O ATOM 345 CB ASN A 22 -11.573 0.068 -1.522 1.00 74.44 C ATOM 346 CG ASN A 22 -10.251 -0.533 -1.923 1.00 24.10 C ATOM 347 OD1 ASN A 22 -9.338 0.112 -2.362 1.00 54.11 O ATOM 348 ND2 ASN A 22 -10.148 -1.775 -1.732 1.00 45.44 N ATOM 0 H ASN A 22 -10.833 2.464 -2.678 1.00 14.42 H new ATOM 0 HA ASN A 22 -12.415 1.622 -0.332 1.00 41.15 H new ATOM 0 HB2 ASN A 22 -12.045 -0.592 -0.795 1.00 74.44 H new ATOM 0 HB3 ASN A 22 -12.221 0.092 -2.398 1.00 74.44 H new ATOM 0 HD21 ASN A 22 -9.275 -2.254 -1.951 1.00 45.44 H new ATOM 0 HD22 ASN A 22 -10.938 -2.301 -1.358 1.00 45.44 H new ATOM 355 N VAL A 23 -9.403 2.493 -0.369 1.00 65.02 N ATOM 356 CA VAL A 23 -8.234 2.713 0.437 1.00 24.41 C ATOM 357 C VAL A 23 -8.491 3.797 1.490 1.00 23.01 C ATOM 358 O VAL A 23 -8.950 4.905 1.182 1.00 53.34 O ATOM 359 CB VAL A 23 -6.976 3.027 -0.414 1.00 33.22 C ATOM 360 CG1 VAL A 23 -7.187 4.246 -1.296 1.00 3.33 C ATOM 361 CG2 VAL A 23 -5.769 3.217 0.479 1.00 15.44 C ATOM 0 H VAL A 23 -9.455 3.066 -1.211 1.00 65.02 H new ATOM 0 HA VAL A 23 -8.024 1.779 0.959 1.00 24.41 H new ATOM 0 HB VAL A 23 -6.797 2.175 -1.070 1.00 33.22 H new ATOM 0 HG11 VAL A 23 -6.285 4.435 -1.877 1.00 3.33 H new ATOM 0 HG12 VAL A 23 -8.023 4.066 -1.972 1.00 3.33 H new ATOM 0 HG13 VAL A 23 -7.405 5.113 -0.672 1.00 3.33 H new ATOM 0 HG21 VAL A 23 -4.894 3.437 -0.133 1.00 15.44 H new ATOM 0 HG22 VAL A 23 -5.950 4.045 1.164 1.00 15.44 H new ATOM 0 HG23 VAL A 23 -5.592 2.306 1.051 1.00 15.44 H new ATOM 371 N LYS A 24 -8.221 3.448 2.726 1.00 5.13 N ATOM 372 CA LYS A 24 -8.435 4.317 3.851 1.00 3.44 C ATOM 373 C LYS A 24 -7.234 5.241 4.003 1.00 33.44 C ATOM 374 O LYS A 24 -7.379 6.460 4.010 1.00 64.03 O ATOM 375 CB LYS A 24 -8.620 3.447 5.102 1.00 31.23 C ATOM 376 CG LYS A 24 -9.316 4.111 6.291 1.00 74.33 C ATOM 377 CD LYS A 24 -8.556 5.267 6.883 1.00 61.40 C ATOM 378 CE LYS A 24 -9.350 5.890 8.005 1.00 11.41 C ATOM 379 NZ LYS A 24 -8.623 6.989 8.675 1.00 52.41 N ATOM 0 H LYS A 24 -7.840 2.536 2.978 1.00 5.13 H new ATOM 0 HA LYS A 24 -9.324 4.931 3.707 1.00 3.44 H new ATOM 0 HB2 LYS A 24 -9.191 2.562 4.822 1.00 31.23 H new ATOM 0 HB3 LYS A 24 -7.638 3.103 5.428 1.00 31.23 H new ATOM 0 HG2 LYS A 24 -10.298 4.461 5.974 1.00 74.33 H new ATOM 0 HG3 LYS A 24 -9.479 3.363 7.066 1.00 74.33 H new ATOM 0 HD2 LYS A 24 -7.591 4.925 7.257 1.00 61.40 H new ATOM 0 HD3 LYS A 24 -8.354 6.012 6.113 1.00 61.40 H new ATOM 0 HE2 LYS A 24 -10.292 6.270 7.611 1.00 11.41 H new ATOM 0 HE3 LYS A 24 -9.598 5.123 8.739 1.00 11.41 H new ATOM 0 HZ1 LYS A 24 -9.212 7.381 9.437 1.00 52.41 H new ATOM 0 HZ2 LYS A 24 -7.736 6.624 9.077 1.00 52.41 H new ATOM 0 HZ3 LYS A 24 -8.409 7.736 7.984 1.00 52.41 H new ATOM 393 N HIS A 25 -6.042 4.671 4.121 1.00 52.13 N ATOM 394 CA HIS A 25 -4.878 5.521 4.281 1.00 22.51 C ATOM 395 C HIS A 25 -3.828 5.222 3.243 1.00 2.32 C ATOM 396 O HIS A 25 -3.539 4.050 2.967 1.00 44.32 O ATOM 397 CB HIS A 25 -4.293 5.505 5.730 1.00 61.24 C ATOM 398 CG HIS A 25 -3.448 4.354 6.205 1.00 72.00 C ATOM 399 ND1 HIS A 25 -2.536 4.509 7.219 1.00 31.40 N ATOM 400 CD2 HIS A 25 -3.369 3.063 5.850 1.00 24.22 C ATOM 401 CE1 HIS A 25 -1.943 3.384 7.467 1.00 42.24 C ATOM 402 NE2 HIS A 25 -2.425 2.479 6.653 1.00 32.03 N ATOM 0 H HIS A 25 -5.862 3.667 4.110 1.00 52.13 H new ATOM 0 HA HIS A 25 -5.223 6.542 4.117 1.00 22.51 H new ATOM 0 HB2 HIS A 25 -3.696 6.410 5.845 1.00 61.24 H new ATOM 0 HB3 HIS A 25 -5.135 5.589 6.417 1.00 61.24 H new ATOM 0 HD2 HIS A 25 -3.942 2.575 5.076 1.00 24.22 H new ATOM 0 HE1 HIS A 25 -1.182 3.221 8.216 1.00 42.24 H new ATOM 0 HE2 HIS A 25 -2.144 1.499 6.622 1.00 32.03 H new ATOM 411 N LEU A 26 -3.292 6.267 2.655 1.00 64.50 N ATOM 412 CA LEU A 26 -2.246 6.148 1.653 1.00 11.51 C ATOM 413 C LEU A 26 -0.898 6.412 2.279 1.00 51.22 C ATOM 414 O LEU A 26 -0.716 7.420 2.973 1.00 33.32 O ATOM 415 CB LEU A 26 -2.462 7.144 0.481 1.00 62.41 C ATOM 416 CG LEU A 26 -3.647 6.909 -0.473 1.00 3.30 C ATOM 417 CD1 LEU A 26 -3.538 5.563 -1.131 1.00 54.43 C ATOM 418 CD2 LEU A 26 -5.002 7.081 0.211 1.00 14.35 C ATOM 0 H LEU A 26 -3.567 7.229 2.856 1.00 64.50 H new ATOM 0 HA LEU A 26 -2.285 5.133 1.258 1.00 11.51 H new ATOM 0 HB2 LEU A 26 -2.573 8.140 0.909 1.00 62.41 H new ATOM 0 HB3 LEU A 26 -1.551 7.154 -0.118 1.00 62.41 H new ATOM 0 HG LEU A 26 -3.592 7.680 -1.242 1.00 3.30 H new ATOM 0 HD11 LEU A 26 -4.385 5.416 -1.801 1.00 54.43 H new ATOM 0 HD12 LEU A 26 -2.611 5.511 -1.701 1.00 54.43 H new ATOM 0 HD13 LEU A 26 -3.539 4.784 -0.369 1.00 54.43 H new ATOM 0 HD21 LEU A 26 -5.799 6.903 -0.511 1.00 14.35 H new ATOM 0 HD22 LEU A 26 -5.089 6.368 1.031 1.00 14.35 H new ATOM 0 HD23 LEU A 26 -5.086 8.095 0.602 1.00 14.35 H new ATOM 430 N LYS A 27 0.030 5.517 2.058 1.00 45.34 N ATOM 431 CA LYS A 27 1.366 5.654 2.555 1.00 13.34 C ATOM 432 C LYS A 27 2.339 4.966 1.611 1.00 45.14 C ATOM 433 O LYS A 27 2.168 3.819 1.298 1.00 21.53 O ATOM 434 CB LYS A 27 1.448 5.023 3.940 1.00 42.31 C ATOM 435 CG LYS A 27 2.830 5.048 4.542 1.00 24.34 C ATOM 436 CD LYS A 27 2.819 4.590 5.979 1.00 32.43 C ATOM 437 CE LYS A 27 2.240 3.187 6.162 1.00 3.32 C ATOM 438 NZ LYS A 27 2.341 2.751 7.575 1.00 51.31 N ATOM 0 H LYS A 27 -0.127 4.664 1.521 1.00 45.34 H new ATOM 0 HA LYS A 27 1.628 6.710 2.620 1.00 13.34 H new ATOM 0 HB2 LYS A 27 0.762 5.545 4.607 1.00 42.31 H new ATOM 0 HB3 LYS A 27 1.108 3.989 3.878 1.00 42.31 H new ATOM 0 HG2 LYS A 27 3.492 4.407 3.960 1.00 24.34 H new ATOM 0 HG3 LYS A 27 3.234 6.059 4.485 1.00 24.34 H new ATOM 0 HD2 LYS A 27 3.837 4.609 6.367 1.00 32.43 H new ATOM 0 HD3 LYS A 27 2.239 5.295 6.574 1.00 32.43 H new ATOM 0 HE2 LYS A 27 1.196 3.177 5.848 1.00 3.32 H new ATOM 0 HE3 LYS A 27 2.772 2.484 5.522 1.00 3.32 H new ATOM 0 HZ1 LYS A 27 1.941 1.796 7.673 1.00 51.31 H new ATOM 0 HZ2 LYS A 27 3.340 2.740 7.864 1.00 51.31 H new ATOM 0 HZ3 LYS A 27 1.813 3.411 8.181 1.00 51.31 H new ATOM 452 N ILE A 28 3.340 5.660 1.154 1.00 22.14 N ATOM 453 CA ILE A 28 4.324 5.039 0.290 1.00 54.32 C ATOM 454 C ILE A 28 5.650 4.946 1.027 1.00 30.13 C ATOM 455 O ILE A 28 6.104 5.925 1.619 1.00 54.32 O ATOM 456 CB ILE A 28 4.506 5.807 -1.042 1.00 33.25 C ATOM 457 CG1 ILE A 28 3.161 5.933 -1.770 1.00 61.13 C ATOM 458 CG2 ILE A 28 5.522 5.092 -1.927 1.00 23.21 C ATOM 459 CD1 ILE A 28 3.239 6.635 -3.108 1.00 74.35 C ATOM 0 H ILE A 28 3.504 6.646 1.357 1.00 22.14 H new ATOM 0 HA ILE A 28 3.965 4.042 0.035 1.00 54.32 H new ATOM 0 HB ILE A 28 4.878 6.808 -0.822 1.00 33.25 H new ATOM 0 HG12 ILE A 28 2.748 4.936 -1.920 1.00 61.13 H new ATOM 0 HG13 ILE A 28 2.464 6.474 -1.130 1.00 61.13 H new ATOM 0 HG21 ILE A 28 5.642 5.641 -2.861 1.00 23.21 H new ATOM 0 HG22 ILE A 28 6.481 5.040 -1.411 1.00 23.21 H new ATOM 0 HG23 ILE A 28 5.171 4.083 -2.142 1.00 23.21 H new ATOM 0 HD11 ILE A 28 2.245 6.681 -3.553 1.00 74.35 H new ATOM 0 HD12 ILE A 28 3.620 7.646 -2.967 1.00 74.35 H new ATOM 0 HD13 ILE A 28 3.908 6.084 -3.769 1.00 74.35 H new ATOM 471 N LEU A 29 6.256 3.790 1.009 1.00 41.14 N ATOM 472 CA LEU A 29 7.477 3.586 1.724 1.00 0.32 C ATOM 473 C LEU A 29 8.631 3.327 0.754 1.00 61.32 C ATOM 474 O LEU A 29 8.569 2.439 -0.113 1.00 31.14 O ATOM 475 CB LEU A 29 7.300 2.457 2.759 1.00 31.33 C ATOM 476 CG LEU A 29 8.472 2.178 3.712 1.00 3.15 C ATOM 477 CD1 LEU A 29 8.901 3.451 4.428 1.00 51.25 C ATOM 478 CD2 LEU A 29 8.051 1.146 4.740 1.00 23.31 C ATOM 0 H LEU A 29 5.918 2.972 0.502 1.00 41.14 H new ATOM 0 HA LEU A 29 7.733 4.491 2.276 1.00 0.32 H new ATOM 0 HB2 LEU A 29 6.423 2.689 3.363 1.00 31.33 H new ATOM 0 HB3 LEU A 29 7.080 1.537 2.218 1.00 31.33 H new ATOM 0 HG LEU A 29 9.313 1.804 3.127 1.00 3.15 H new ATOM 0 HD11 LEU A 29 9.732 3.229 5.098 1.00 51.25 H new ATOM 0 HD12 LEU A 29 9.214 4.193 3.694 1.00 51.25 H new ATOM 0 HD13 LEU A 29 8.064 3.843 5.006 1.00 51.25 H new ATOM 0 HD21 LEU A 29 8.882 0.947 5.417 1.00 23.31 H new ATOM 0 HD22 LEU A 29 7.202 1.525 5.309 1.00 23.31 H new ATOM 0 HD23 LEU A 29 7.766 0.224 4.234 1.00 23.31 H new ATOM 490 N ASN A 30 9.656 4.129 0.889 1.00 60.41 N ATOM 491 CA ASN A 30 10.832 4.064 0.040 1.00 71.34 C ATOM 492 C ASN A 30 11.895 3.291 0.780 1.00 60.12 C ATOM 493 O ASN A 30 12.276 3.662 1.897 1.00 61.01 O ATOM 494 CB ASN A 30 11.336 5.490 -0.261 1.00 54.31 C ATOM 495 CG ASN A 30 10.285 6.373 -0.931 1.00 31.33 C ATOM 496 OD1 ASN A 30 10.187 6.439 -2.157 1.00 3.33 O ATOM 497 ND2 ASN A 30 9.494 7.064 -0.129 1.00 50.11 N ATOM 0 H ASN A 30 9.704 4.858 1.600 1.00 60.41 H new ATOM 0 HA ASN A 30 10.594 3.574 -0.904 1.00 71.34 H new ATOM 0 HB2 ASN A 30 11.655 5.959 0.670 1.00 54.31 H new ATOM 0 HB3 ASN A 30 12.214 5.429 -0.905 1.00 54.31 H new ATOM 0 HD21 ASN A 30 8.777 7.674 -0.522 1.00 50.11 H new ATOM 0 HD22 ASN A 30 9.601 6.987 0.883 1.00 50.11 H new ATOM 504 N THR A 31 12.370 2.214 0.205 1.00 63.50 N ATOM 505 CA THR A 31 13.297 1.385 0.905 1.00 10.33 C ATOM 506 C THR A 31 14.709 1.545 0.313 1.00 72.32 C ATOM 507 O THR A 31 14.856 1.629 -0.900 1.00 33.31 O ATOM 508 CB THR A 31 12.881 -0.058 0.713 1.00 21.03 C ATOM 509 OG1 THR A 31 11.473 -0.135 0.650 1.00 44.21 O ATOM 510 CG2 THR A 31 13.336 -0.907 1.873 1.00 54.34 C ATOM 0 H THR A 31 12.129 1.900 -0.735 1.00 63.50 H new ATOM 0 HA THR A 31 13.304 1.667 1.958 1.00 10.33 H new ATOM 0 HB THR A 31 13.336 -0.421 -0.208 1.00 21.03 H new ATOM 0 HG1 THR A 31 11.099 -0.025 1.549 1.00 44.21 H new ATOM 0 HG21 THR A 31 13.025 -1.939 1.712 1.00 54.34 H new ATOM 0 HG22 THR A 31 14.422 -0.863 1.952 1.00 54.34 H new ATOM 0 HG23 THR A 31 12.890 -0.533 2.795 1.00 54.34 H new ATOM 518 N PRO A 32 15.760 1.593 1.151 1.00 43.43 N ATOM 519 CA PRO A 32 17.158 1.633 0.672 1.00 60.40 C ATOM 520 C PRO A 32 17.586 0.270 0.122 1.00 11.00 C ATOM 521 O PRO A 32 18.548 0.155 -0.642 1.00 12.05 O ATOM 522 CB PRO A 32 17.962 1.905 1.964 1.00 55.55 C ATOM 523 CG PRO A 32 16.961 2.401 2.945 1.00 50.10 C ATOM 524 CD PRO A 32 15.702 1.669 2.622 1.00 14.43 C ATOM 0 HA PRO A 32 17.303 2.367 -0.121 1.00 60.40 H new ATOM 0 HB2 PRO A 32 18.450 0.999 2.323 1.00 55.55 H new ATOM 0 HB3 PRO A 32 18.746 2.643 1.793 1.00 55.55 H new ATOM 0 HG2 PRO A 32 17.280 2.203 3.968 1.00 50.10 H new ATOM 0 HG3 PRO A 32 16.824 3.479 2.857 1.00 50.10 H new ATOM 0 HD2 PRO A 32 15.676 0.681 3.081 1.00 14.43 H new ATOM 0 HD3 PRO A 32 14.818 2.205 2.968 1.00 14.43 H new ATOM 532 N ASN A 33 16.855 -0.750 0.522 1.00 24.33 N ATOM 533 CA ASN A 33 17.199 -2.135 0.227 1.00 62.10 C ATOM 534 C ASN A 33 16.070 -2.865 -0.492 1.00 44.01 C ATOM 535 O ASN A 33 16.097 -4.091 -0.639 1.00 11.40 O ATOM 536 CB ASN A 33 17.540 -2.814 1.542 1.00 11.23 C ATOM 537 CG ASN A 33 18.796 -2.224 2.165 1.00 50.21 C ATOM 538 OD1 ASN A 33 19.771 -1.938 1.463 1.00 63.23 O ATOM 539 ND2 ASN A 33 18.734 -1.899 3.422 1.00 75.34 N ATOM 0 H ASN A 33 15.998 -0.646 1.065 1.00 24.33 H new ATOM 0 HA ASN A 33 18.053 -2.163 -0.450 1.00 62.10 H new ATOM 0 HB2 ASN A 33 16.705 -2.708 2.235 1.00 11.23 H new ATOM 0 HB3 ASN A 33 17.682 -3.882 1.375 1.00 11.23 H new ATOM 0 HD21 ASN A 33 19.505 -1.392 3.856 1.00 75.34 H new ATOM 0 HD22 ASN A 33 17.914 -2.150 3.974 1.00 75.34 H new ATOM 546 N CYS A 34 15.089 -2.122 -0.922 1.00 31.53 N ATOM 547 CA CYS A 34 13.998 -2.659 -1.716 1.00 41.53 C ATOM 548 C CYS A 34 13.716 -1.630 -2.768 1.00 65.32 C ATOM 549 O CYS A 34 14.315 -0.561 -2.725 1.00 62.03 O ATOM 550 CB CYS A 34 12.744 -2.953 -0.869 1.00 35.13 C ATOM 551 SG CYS A 34 11.488 -3.957 -1.711 1.00 55.30 S ATOM 0 H CYS A 34 15.015 -1.122 -0.736 1.00 31.53 H new ATOM 0 HA CYS A 34 14.276 -3.618 -2.153 1.00 41.53 H new ATOM 0 HB2 CYS A 34 13.049 -3.465 0.044 1.00 35.13 H new ATOM 0 HB3 CYS A 34 12.294 -2.007 -0.568 1.00 35.13 H new ATOM 556 N ALA A 35 12.849 -1.912 -3.690 1.00 60.43 N ATOM 557 CA ALA A 35 12.564 -0.963 -4.744 1.00 53.21 C ATOM 558 C ALA A 35 11.653 0.141 -4.243 1.00 75.31 C ATOM 559 O ALA A 35 12.113 1.240 -3.909 1.00 65.31 O ATOM 560 CB ALA A 35 11.982 -1.655 -5.971 1.00 53.52 C ATOM 0 H ALA A 35 12.324 -2.785 -3.743 1.00 60.43 H new ATOM 0 HA ALA A 35 13.505 -0.505 -5.048 1.00 53.21 H new ATOM 0 HB1 ALA A 35 11.779 -0.914 -6.744 1.00 53.52 H new ATOM 0 HB2 ALA A 35 12.696 -2.387 -6.348 1.00 53.52 H new ATOM 0 HB3 ALA A 35 11.055 -2.159 -5.699 1.00 53.52 H new ATOM 566 N LEU A 36 10.384 -0.164 -4.138 1.00 52.35 N ATOM 567 CA LEU A 36 9.396 0.793 -3.705 1.00 44.15 C ATOM 568 C LEU A 36 8.124 0.049 -3.379 1.00 11.35 C ATOM 569 O LEU A 36 7.620 -0.717 -4.212 1.00 43.34 O ATOM 570 CB LEU A 36 9.161 1.845 -4.847 1.00 44.40 C ATOM 571 CG LEU A 36 8.216 3.059 -4.591 1.00 51.03 C ATOM 572 CD1 LEU A 36 6.749 2.663 -4.460 1.00 22.44 C ATOM 573 CD2 LEU A 36 8.670 3.837 -3.373 1.00 42.44 C ATOM 0 H LEU A 36 10.005 -1.087 -4.351 1.00 52.35 H new ATOM 0 HA LEU A 36 9.733 1.326 -2.816 1.00 44.15 H new ATOM 0 HB2 LEU A 36 10.135 2.244 -5.129 1.00 44.40 H new ATOM 0 HB3 LEU A 36 8.774 1.307 -5.712 1.00 44.40 H new ATOM 0 HG LEU A 36 8.284 3.696 -5.473 1.00 51.03 H new ATOM 0 HD11 LEU A 36 6.146 3.554 -4.283 1.00 22.44 H new ATOM 0 HD12 LEU A 36 6.419 2.178 -5.379 1.00 22.44 H new ATOM 0 HD13 LEU A 36 6.632 1.973 -3.624 1.00 22.44 H new ATOM 0 HD21 LEU A 36 7.999 4.680 -3.209 1.00 42.44 H new ATOM 0 HD22 LEU A 36 8.655 3.186 -2.499 1.00 42.44 H new ATOM 0 HD23 LEU A 36 9.683 4.205 -3.533 1.00 42.44 H new ATOM 585 N GLN A 37 7.618 0.230 -2.183 1.00 15.23 N ATOM 586 CA GLN A 37 6.351 -0.365 -1.839 1.00 11.40 C ATOM 587 C GLN A 37 5.364 0.667 -1.327 1.00 74.35 C ATOM 588 O GLN A 37 5.714 1.558 -0.557 1.00 42.04 O ATOM 589 CB GLN A 37 6.465 -1.551 -0.853 1.00 21.34 C ATOM 590 CG GLN A 37 7.005 -1.249 0.545 1.00 1.44 C ATOM 591 CD GLN A 37 8.452 -0.860 0.593 1.00 12.22 C ATOM 592 OE1 GLN A 37 8.863 -0.097 1.443 1.00 65.11 O ATOM 593 NE2 GLN A 37 9.247 -1.419 -0.281 1.00 73.12 N ATOM 0 H GLN A 37 8.057 0.776 -1.442 1.00 15.23 H new ATOM 0 HA GLN A 37 5.968 -0.778 -2.772 1.00 11.40 H new ATOM 0 HB2 GLN A 37 5.476 -1.996 -0.744 1.00 21.34 H new ATOM 0 HB3 GLN A 37 7.106 -2.307 -1.307 1.00 21.34 H new ATOM 0 HG2 GLN A 37 6.413 -0.444 0.981 1.00 1.44 H new ATOM 0 HG3 GLN A 37 6.859 -2.128 1.173 1.00 1.44 H new ATOM 0 HE21 GLN A 37 8.867 -2.056 -0.982 1.00 73.12 H new ATOM 0 HE22 GLN A 37 10.247 -1.219 -0.262 1.00 73.12 H new ATOM 602 N ILE A 38 4.153 0.558 -1.778 1.00 21.33 N ATOM 603 CA ILE A 38 3.099 1.441 -1.349 1.00 52.50 C ATOM 604 C ILE A 38 2.233 0.680 -0.363 1.00 44.24 C ATOM 605 O ILE A 38 1.871 -0.451 -0.626 1.00 21.32 O ATOM 606 CB ILE A 38 2.227 1.877 -2.551 1.00 3.41 C ATOM 607 CG1 ILE A 38 3.083 2.554 -3.632 1.00 70.31 C ATOM 608 CG2 ILE A 38 1.086 2.797 -2.099 1.00 62.23 C ATOM 609 CD1 ILE A 38 2.317 2.908 -4.890 1.00 11.40 C ATOM 0 H ILE A 38 3.861 -0.146 -2.456 1.00 21.33 H new ATOM 0 HA ILE A 38 3.530 2.333 -0.894 1.00 52.50 H new ATOM 0 HB ILE A 38 1.782 0.981 -2.985 1.00 3.41 H new ATOM 0 HG12 ILE A 38 3.522 3.462 -3.218 1.00 70.31 H new ATOM 0 HG13 ILE A 38 3.908 1.892 -3.895 1.00 70.31 H new ATOM 0 HG21 ILE A 38 0.489 3.088 -2.963 1.00 62.23 H new ATOM 0 HG22 ILE A 38 0.455 2.270 -1.384 1.00 62.23 H new ATOM 0 HG23 ILE A 38 1.502 3.688 -1.628 1.00 62.23 H new ATOM 0 HD11 ILE A 38 2.990 3.382 -5.605 1.00 11.40 H new ATOM 0 HD12 ILE A 38 1.901 2.002 -5.330 1.00 11.40 H new ATOM 0 HD13 ILE A 38 1.508 3.596 -4.642 1.00 11.40 H new ATOM 621 N VAL A 39 1.923 1.281 0.747 1.00 10.43 N ATOM 622 CA VAL A 39 1.107 0.652 1.768 1.00 71.13 C ATOM 623 C VAL A 39 -0.264 1.303 1.809 1.00 43.54 C ATOM 624 O VAL A 39 -0.394 2.536 1.842 1.00 61.11 O ATOM 625 CB VAL A 39 1.763 0.744 3.177 1.00 74.11 C ATOM 626 CG1 VAL A 39 0.881 0.095 4.248 1.00 52.32 C ATOM 627 CG2 VAL A 39 3.153 0.121 3.176 1.00 22.32 C ATOM 0 H VAL A 39 2.226 2.227 0.980 1.00 10.43 H new ATOM 0 HA VAL A 39 1.014 -0.402 1.507 1.00 71.13 H new ATOM 0 HB VAL A 39 1.863 1.801 3.422 1.00 74.11 H new ATOM 0 HG11 VAL A 39 1.369 0.177 5.219 1.00 52.32 H new ATOM 0 HG12 VAL A 39 -0.083 0.602 4.282 1.00 52.32 H new ATOM 0 HG13 VAL A 39 0.729 -0.957 4.006 1.00 52.32 H new ATOM 0 HG21 VAL A 39 3.588 0.199 4.173 1.00 22.32 H new ATOM 0 HG22 VAL A 39 3.081 -0.929 2.893 1.00 22.32 H new ATOM 0 HG23 VAL A 39 3.787 0.646 2.462 1.00 22.32 H new ATOM 637 N ALA A 40 -1.263 0.487 1.822 1.00 40.45 N ATOM 638 CA ALA A 40 -2.614 0.932 1.843 1.00 14.10 C ATOM 639 C ALA A 40 -3.384 0.114 2.811 1.00 31.11 C ATOM 640 O ALA A 40 -3.027 -1.016 3.096 1.00 53.00 O ATOM 641 CB ALA A 40 -3.212 0.770 0.482 1.00 23.44 C ATOM 0 H ALA A 40 -1.161 -0.528 1.818 1.00 40.45 H new ATOM 0 HA ALA A 40 -2.647 1.981 2.137 1.00 14.10 H new ATOM 0 HB1 ALA A 40 -4.247 1.111 0.497 1.00 23.44 H new ATOM 0 HB2 ALA A 40 -2.645 1.362 -0.237 1.00 23.44 H new ATOM 0 HB3 ALA A 40 -3.180 -0.281 0.193 1.00 23.44 H new ATOM 647 N ARG A 41 -4.412 0.662 3.345 1.00 32.40 N ATOM 648 CA ARG A 41 -5.247 -0.112 4.190 1.00 10.03 C ATOM 649 C ARG A 41 -6.640 0.028 3.708 1.00 11.12 C ATOM 650 O ARG A 41 -7.103 1.140 3.505 1.00 72.42 O ATOM 651 CB ARG A 41 -5.135 0.279 5.655 1.00 71.14 C ATOM 652 CG ARG A 41 -5.805 -0.766 6.549 1.00 32.55 C ATOM 653 CD ARG A 41 -5.483 -0.597 8.008 1.00 20.43 C ATOM 654 NE ARG A 41 -5.836 0.719 8.535 1.00 20.20 N ATOM 655 CZ ARG A 41 -5.121 1.391 9.454 1.00 50.31 C ATOM 656 NH1 ARG A 41 -3.943 0.928 9.861 1.00 54.31 N ATOM 657 NH2 ARG A 41 -5.571 2.519 9.953 1.00 24.11 N ATOM 0 H ARG A 41 -4.695 1.633 3.215 1.00 32.40 H new ATOM 0 HA ARG A 41 -4.925 -1.152 4.141 1.00 10.03 H new ATOM 0 HB2 ARG A 41 -4.085 0.380 5.930 1.00 71.14 H new ATOM 0 HB3 ARG A 41 -5.601 1.252 5.813 1.00 71.14 H new ATOM 0 HG2 ARG A 41 -6.885 -0.710 6.414 1.00 32.55 H new ATOM 0 HG3 ARG A 41 -5.495 -1.761 6.229 1.00 32.55 H new ATOM 0 HD2 ARG A 41 -6.010 -1.361 8.579 1.00 20.43 H new ATOM 0 HD3 ARG A 41 -4.417 -0.766 8.158 1.00 20.43 H new ATOM 0 HE ARG A 41 -6.685 1.159 8.181 1.00 20.20 H new ATOM 0 HH11 ARG A 41 -3.576 0.058 9.476 1.00 54.31 H new ATOM 0 HH12 ARG A 41 -3.406 1.443 10.559 1.00 54.31 H new ATOM 0 HH21 ARG A 41 -6.469 2.891 9.644 1.00 24.11 H new ATOM 0 HH22 ARG A 41 -5.023 3.023 10.650 1.00 24.11 H new ATOM 671 N LEU A 42 -7.286 -1.076 3.474 1.00 44.40 N ATOM 672 CA LEU A 42 -8.601 -1.090 2.985 1.00 52.33 C ATOM 673 C LEU A 42 -9.555 -0.583 4.069 1.00 5.44 C ATOM 674 O LEU A 42 -9.469 -0.995 5.222 1.00 3.32 O ATOM 675 CB LEU A 42 -8.921 -2.517 2.573 1.00 22.21 C ATOM 676 CG LEU A 42 -9.818 -2.681 1.390 1.00 24.53 C ATOM 677 CD1 LEU A 42 -9.875 -4.139 0.938 1.00 35.44 C ATOM 678 CD2 LEU A 42 -11.199 -2.121 1.624 1.00 53.24 C ATOM 0 H LEU A 42 -6.890 -2.004 3.627 1.00 44.40 H new ATOM 0 HA LEU A 42 -8.714 -0.433 2.122 1.00 52.33 H new ATOM 0 HB2 LEU A 42 -7.983 -3.031 2.364 1.00 22.21 H new ATOM 0 HB3 LEU A 42 -9.380 -3.023 3.422 1.00 22.21 H new ATOM 0 HG LEU A 42 -9.381 -2.094 0.582 1.00 24.53 H new ATOM 0 HD11 LEU A 42 -10.536 -4.227 0.075 1.00 35.44 H new ATOM 0 HD12 LEU A 42 -8.875 -4.475 0.665 1.00 35.44 H new ATOM 0 HD13 LEU A 42 -10.256 -4.757 1.751 1.00 35.44 H new ATOM 0 HD21 LEU A 42 -11.807 -2.268 0.731 1.00 53.24 H new ATOM 0 HD22 LEU A 42 -11.662 -2.634 2.467 1.00 53.24 H new ATOM 0 HD23 LEU A 42 -11.127 -1.056 1.843 1.00 53.24 H new ATOM 690 N LYS A 43 -10.424 0.307 3.672 1.00 71.33 N ATOM 691 CA LYS A 43 -11.409 0.941 4.528 1.00 73.53 C ATOM 692 C LYS A 43 -12.256 -0.061 5.327 1.00 61.12 C ATOM 693 O LYS A 43 -12.205 -0.082 6.550 1.00 11.23 O ATOM 694 CB LYS A 43 -12.310 1.817 3.658 1.00 43.23 C ATOM 695 CG LYS A 43 -11.596 2.990 3.034 1.00 73.23 C ATOM 696 CD LYS A 43 -12.477 3.769 2.078 1.00 75.01 C ATOM 697 CE LYS A 43 -13.697 4.347 2.757 1.00 23.22 C ATOM 698 NZ LYS A 43 -14.515 5.132 1.819 1.00 23.05 N ATOM 0 H LYS A 43 -10.473 0.628 2.705 1.00 71.33 H new ATOM 0 HA LYS A 43 -10.875 1.538 5.267 1.00 73.53 H new ATOM 0 HB2 LYS A 43 -12.743 1.204 2.867 1.00 43.23 H new ATOM 0 HB3 LYS A 43 -13.137 2.187 4.264 1.00 43.23 H new ATOM 0 HG2 LYS A 43 -11.243 3.656 3.821 1.00 73.23 H new ATOM 0 HG3 LYS A 43 -10.715 2.632 2.501 1.00 73.23 H new ATOM 0 HD2 LYS A 43 -11.897 4.576 1.631 1.00 75.01 H new ATOM 0 HD3 LYS A 43 -12.793 3.115 1.265 1.00 75.01 H new ATOM 0 HE2 LYS A 43 -14.297 3.540 3.178 1.00 23.22 H new ATOM 0 HE3 LYS A 43 -13.386 4.980 3.588 1.00 23.22 H new ATOM 0 HZ1 LYS A 43 -15.344 5.514 2.317 1.00 23.05 H new ATOM 0 HZ2 LYS A 43 -13.949 5.916 1.437 1.00 23.05 H new ATOM 0 HZ3 LYS A 43 -14.831 4.521 1.039 1.00 23.05 H new ATOM 712 N ASN A 44 -13.015 -0.885 4.634 1.00 11.31 N ATOM 713 CA ASN A 44 -13.963 -1.795 5.315 1.00 33.11 C ATOM 714 C ASN A 44 -13.274 -3.038 5.854 1.00 54.43 C ATOM 715 O ASN A 44 -13.583 -3.528 6.934 1.00 20.25 O ATOM 716 CB ASN A 44 -15.103 -2.208 4.368 1.00 21.34 C ATOM 717 CG ASN A 44 -16.156 -3.092 5.035 1.00 61.42 C ATOM 718 OD1 ASN A 44 -16.414 -2.990 6.235 1.00 55.51 O ATOM 719 ND2 ASN A 44 -16.762 -3.963 4.274 1.00 11.11 N ATOM 0 H ASN A 44 -13.008 -0.957 3.617 1.00 11.31 H new ATOM 0 HA ASN A 44 -14.376 -1.243 6.159 1.00 33.11 H new ATOM 0 HB2 ASN A 44 -15.586 -1.311 3.979 1.00 21.34 H new ATOM 0 HB3 ASN A 44 -14.682 -2.739 3.514 1.00 21.34 H new ATOM 0 HD21 ASN A 44 -17.470 -4.581 4.670 1.00 11.11 H new ATOM 0 HD22 ASN A 44 -16.528 -4.025 3.283 1.00 11.11 H new ATOM 726 N ASN A 45 -12.332 -3.506 5.105 1.00 13.33 N ATOM 727 CA ASN A 45 -11.651 -4.760 5.375 1.00 31.24 C ATOM 728 C ASN A 45 -10.568 -4.612 6.444 1.00 21.42 C ATOM 729 O ASN A 45 -10.272 -5.564 7.162 1.00 53.53 O ATOM 730 CB ASN A 45 -11.103 -5.278 4.024 1.00 61.43 C ATOM 731 CG ASN A 45 -10.252 -6.560 4.008 1.00 33.34 C ATOM 732 OD1 ASN A 45 -9.441 -6.732 3.117 1.00 14.52 O ATOM 733 ND2 ASN A 45 -10.353 -7.393 4.987 1.00 20.44 N ATOM 0 H ASN A 45 -11.996 -3.030 4.268 1.00 13.33 H new ATOM 0 HA ASN A 45 -12.343 -5.490 5.795 1.00 31.24 H new ATOM 0 HB2 ASN A 45 -11.955 -5.440 3.363 1.00 61.43 H new ATOM 0 HB3 ASN A 45 -10.505 -4.480 3.583 1.00 61.43 H new ATOM 0 HD21 ASN A 45 -9.747 -8.213 5.024 1.00 20.44 H new ATOM 0 HD22 ASN A 45 -11.039 -7.232 5.725 1.00 20.44 H new ATOM 740 N ASN A 46 -9.994 -3.418 6.553 1.00 65.51 N ATOM 741 CA ASN A 46 -8.884 -3.110 7.497 1.00 1.35 C ATOM 742 C ASN A 46 -7.625 -3.875 7.253 1.00 4.43 C ATOM 743 O ASN A 46 -6.619 -3.655 7.928 1.00 72.55 O ATOM 744 CB ASN A 46 -9.257 -3.118 8.974 1.00 61.22 C ATOM 745 CG ASN A 46 -10.012 -1.889 9.375 1.00 61.04 C ATOM 746 OD1 ASN A 46 -9.872 -0.831 8.770 1.00 70.51 O ATOM 747 ND2 ASN A 46 -10.769 -1.982 10.397 1.00 44.54 N ATOM 0 H ASN A 46 -10.278 -2.617 5.989 1.00 65.51 H new ATOM 0 HA ASN A 46 -8.673 -2.070 7.250 1.00 1.35 H new ATOM 0 HB2 ASN A 46 -9.861 -3.999 9.189 1.00 61.22 H new ATOM 0 HB3 ASN A 46 -8.351 -3.198 9.575 1.00 61.22 H new ATOM 0 HD21 ASN A 46 -11.277 -1.163 10.731 1.00 44.54 H new ATOM 0 HD22 ASN A 46 -10.866 -2.875 10.880 1.00 44.54 H new ATOM 754 N ARG A 47 -7.658 -4.775 6.324 1.00 4.41 N ATOM 755 CA ARG A 47 -6.524 -5.424 5.908 1.00 10.53 C ATOM 756 C ARG A 47 -5.608 -4.475 5.208 1.00 21.11 C ATOM 757 O ARG A 47 -6.016 -3.708 4.314 1.00 75.25 O ATOM 758 CB ARG A 47 -6.901 -6.556 5.044 1.00 32.21 C ATOM 759 CG ARG A 47 -7.190 -7.827 5.759 1.00 22.33 C ATOM 760 CD ARG A 47 -7.462 -8.865 4.741 1.00 10.41 C ATOM 761 NE ARG A 47 -7.469 -10.213 5.276 1.00 3.43 N ATOM 762 CZ ARG A 47 -7.349 -11.321 4.529 1.00 43.04 C ATOM 763 NH1 ARG A 47 -7.138 -11.228 3.216 1.00 71.40 N ATOM 764 NH2 ARG A 47 -7.408 -12.509 5.099 1.00 30.11 N ATOM 0 H ARG A 47 -8.509 -5.064 5.842 1.00 4.41 H new ATOM 0 HA ARG A 47 -5.985 -5.815 6.771 1.00 10.53 H new ATOM 0 HB2 ARG A 47 -7.781 -6.274 4.466 1.00 32.21 H new ATOM 0 HB3 ARG A 47 -6.095 -6.733 4.332 1.00 32.21 H new ATOM 0 HG2 ARG A 47 -6.344 -8.116 6.383 1.00 22.33 H new ATOM 0 HG3 ARG A 47 -8.048 -7.707 6.421 1.00 22.33 H new ATOM 0 HD2 ARG A 47 -8.427 -8.662 4.276 1.00 10.41 H new ATOM 0 HD3 ARG A 47 -6.709 -8.798 3.956 1.00 10.41 H new ATOM 0 HE ARG A 47 -7.572 -10.326 6.285 1.00 3.43 H new ATOM 0 HH11 ARG A 47 -7.067 -10.311 2.775 1.00 71.40 H new ATOM 0 HH12 ARG A 47 -7.048 -12.074 2.653 1.00 71.40 H new ATOM 0 HH21 ARG A 47 -7.545 -12.585 6.107 1.00 30.11 H new ATOM 0 HH22 ARG A 47 -7.317 -13.352 4.532 1.00 30.11 H new ATOM 778 N GLN A 48 -4.414 -4.501 5.642 1.00 43.31 N ATOM 779 CA GLN A 48 -3.391 -3.705 5.134 1.00 71.32 C ATOM 780 C GLN A 48 -2.811 -4.414 3.942 1.00 52.15 C ATOM 781 O GLN A 48 -2.411 -5.579 4.034 1.00 2.51 O ATOM 782 CB GLN A 48 -2.340 -3.506 6.212 1.00 62.11 C ATOM 783 CG GLN A 48 -1.219 -2.636 5.813 1.00 63.03 C ATOM 784 CD GLN A 48 -0.152 -2.536 6.878 1.00 24.14 C ATOM 785 OE1 GLN A 48 -0.437 -2.624 8.078 1.00 33.01 O ATOM 786 NE2 GLN A 48 1.077 -2.375 6.468 1.00 55.03 N ATOM 0 H GLN A 48 -4.114 -5.112 6.401 1.00 43.31 H new ATOM 0 HA GLN A 48 -3.760 -2.725 4.831 1.00 71.32 H new ATOM 0 HB2 GLN A 48 -2.818 -3.081 7.095 1.00 62.11 H new ATOM 0 HB3 GLN A 48 -1.944 -4.480 6.501 1.00 62.11 H new ATOM 0 HG2 GLN A 48 -0.775 -3.020 4.895 1.00 63.03 H new ATOM 0 HG3 GLN A 48 -1.599 -1.639 5.591 1.00 63.03 H new ATOM 0 HE21 GLN A 48 1.277 -2.306 5.470 1.00 55.03 H new ATOM 0 HE22 GLN A 48 1.837 -2.318 7.146 1.00 55.03 H new ATOM 795 N VAL A 49 -2.799 -3.751 2.844 1.00 31.03 N ATOM 796 CA VAL A 49 -2.293 -4.308 1.633 1.00 2.21 C ATOM 797 C VAL A 49 -1.269 -3.371 1.073 1.00 3.23 C ATOM 798 O VAL A 49 -0.965 -2.331 1.671 1.00 42.52 O ATOM 799 CB VAL A 49 -3.412 -4.563 0.574 1.00 54.01 C ATOM 800 CG1 VAL A 49 -4.452 -5.547 1.096 1.00 4.34 C ATOM 801 CG2 VAL A 49 -4.072 -3.255 0.129 1.00 0.22 C ATOM 0 H VAL A 49 -3.143 -2.795 2.754 1.00 31.03 H new ATOM 0 HA VAL A 49 -1.853 -5.278 1.864 1.00 2.21 H new ATOM 0 HB VAL A 49 -2.937 -5.008 -0.300 1.00 54.01 H new ATOM 0 HG11 VAL A 49 -5.218 -5.704 0.336 1.00 4.34 H new ATOM 0 HG12 VAL A 49 -3.970 -6.497 1.327 1.00 4.34 H new ATOM 0 HG13 VAL A 49 -4.913 -5.145 1.998 1.00 4.34 H new ATOM 0 HG21 VAL A 49 -4.846 -3.470 -0.608 1.00 0.22 H new ATOM 0 HG22 VAL A 49 -4.520 -2.762 0.992 1.00 0.22 H new ATOM 0 HG23 VAL A 49 -3.321 -2.601 -0.314 1.00 0.22 H new ATOM 811 N CYS A 50 -0.747 -3.704 -0.043 1.00 70.30 N ATOM 812 CA CYS A 50 0.220 -2.884 -0.651 1.00 71.12 C ATOM 813 C CYS A 50 -0.226 -2.579 -2.046 1.00 40.32 C ATOM 814 O CYS A 50 -0.954 -3.358 -2.646 1.00 4.21 O ATOM 815 CB CYS A 50 1.565 -3.573 -0.617 1.00 23.34 C ATOM 816 SG CYS A 50 2.035 -4.091 1.087 1.00 74.15 S ATOM 0 H CYS A 50 -0.979 -4.552 -0.560 1.00 70.30 H new ATOM 0 HA CYS A 50 0.328 -1.942 -0.113 1.00 71.12 H new ATOM 0 HB2 CYS A 50 1.541 -4.447 -1.267 1.00 23.34 H new ATOM 0 HB3 CYS A 50 2.326 -2.901 -1.014 1.00 23.34 H new ATOM 821 N ILE A 51 0.171 -1.463 -2.553 1.00 22.05 N ATOM 822 CA ILE A 51 -0.263 -1.040 -3.842 1.00 3.41 C ATOM 823 C ILE A 51 0.879 -1.081 -4.815 1.00 30.00 C ATOM 824 O ILE A 51 2.030 -0.781 -4.461 1.00 52.00 O ATOM 825 CB ILE A 51 -0.855 0.384 -3.811 1.00 54.43 C ATOM 826 CG1 ILE A 51 -1.914 0.488 -2.730 1.00 73.24 C ATOM 827 CG2 ILE A 51 -1.450 0.741 -5.157 1.00 74.30 C ATOM 828 CD1 ILE A 51 -2.675 1.810 -2.740 1.00 51.23 C ATOM 0 H ILE A 51 0.807 -0.816 -2.086 1.00 22.05 H new ATOM 0 HA ILE A 51 -1.046 -1.728 -4.160 1.00 3.41 H new ATOM 0 HB ILE A 51 -0.052 1.087 -3.588 1.00 54.43 H new ATOM 0 HG12 ILE A 51 -2.624 -0.330 -2.850 1.00 73.24 H new ATOM 0 HG13 ILE A 51 -1.440 0.359 -1.757 1.00 73.24 H new ATOM 0 HG21 ILE A 51 -1.863 1.749 -5.116 1.00 74.30 H new ATOM 0 HG22 ILE A 51 -0.674 0.697 -5.921 1.00 74.30 H new ATOM 0 HG23 ILE A 51 -2.242 0.034 -5.404 1.00 74.30 H new ATOM 0 HD11 ILE A 51 -3.415 1.810 -1.939 1.00 51.23 H new ATOM 0 HD12 ILE A 51 -1.977 2.633 -2.589 1.00 51.23 H new ATOM 0 HD13 ILE A 51 -3.178 1.933 -3.699 1.00 51.23 H new ATOM 840 N ASP A 52 0.568 -1.466 -6.017 1.00 75.40 N ATOM 841 CA ASP A 52 1.525 -1.530 -7.074 1.00 74.11 C ATOM 842 C ASP A 52 1.713 -0.144 -7.664 1.00 54.12 C ATOM 843 O ASP A 52 0.733 0.528 -8.017 1.00 15.30 O ATOM 844 CB ASP A 52 1.038 -2.492 -8.130 1.00 0.40 C ATOM 845 CG ASP A 52 2.018 -2.681 -9.259 1.00 43.31 C ATOM 846 OD1 ASP A 52 1.986 -1.908 -10.237 1.00 62.14 O ATOM 847 OD2 ASP A 52 2.841 -3.617 -9.191 1.00 63.22 O ATOM 0 H ASP A 52 -0.373 -1.748 -6.292 1.00 75.40 H new ATOM 0 HA ASP A 52 2.482 -1.883 -6.691 1.00 74.11 H new ATOM 0 HB2 ASP A 52 0.837 -3.458 -7.667 1.00 0.40 H new ATOM 0 HB3 ASP A 52 0.093 -2.129 -8.535 1.00 0.40 H new ATOM 852 N PRO A 53 2.962 0.311 -7.776 1.00 11.21 N ATOM 853 CA PRO A 53 3.279 1.657 -8.256 1.00 12.21 C ATOM 854 C PRO A 53 2.925 1.924 -9.730 1.00 74.21 C ATOM 855 O PRO A 53 3.160 3.014 -10.223 1.00 45.34 O ATOM 856 CB PRO A 53 4.795 1.776 -8.038 1.00 64.54 C ATOM 857 CG PRO A 53 5.290 0.372 -7.998 1.00 41.52 C ATOM 858 CD PRO A 53 4.178 -0.444 -7.411 1.00 61.30 C ATOM 0 HA PRO A 53 2.683 2.394 -7.718 1.00 12.21 H new ATOM 0 HB2 PRO A 53 5.267 2.338 -8.844 1.00 64.54 H new ATOM 0 HB3 PRO A 53 5.020 2.301 -7.109 1.00 64.54 H new ATOM 0 HG2 PRO A 53 5.546 0.020 -8.997 1.00 41.52 H new ATOM 0 HG3 PRO A 53 6.193 0.294 -7.392 1.00 41.52 H new ATOM 0 HD2 PRO A 53 4.161 -1.453 -7.822 1.00 61.30 H new ATOM 0 HD3 PRO A 53 4.280 -0.542 -6.330 1.00 61.30 H new ATOM 866 N LYS A 54 2.373 0.948 -10.434 1.00 5.23 N ATOM 867 CA LYS A 54 2.025 1.156 -11.834 1.00 23.14 C ATOM 868 C LYS A 54 0.536 1.382 -12.038 1.00 31.24 C ATOM 869 O LYS A 54 0.081 1.518 -13.180 1.00 33.24 O ATOM 870 CB LYS A 54 2.528 0.020 -12.728 1.00 51.51 C ATOM 871 CG LYS A 54 4.059 -0.206 -12.778 1.00 54.32 C ATOM 872 CD LYS A 54 4.873 0.896 -13.517 1.00 63.11 C ATOM 873 CE LYS A 54 4.959 2.239 -12.782 1.00 3.41 C ATOM 874 NZ LYS A 54 5.858 3.190 -13.463 1.00 41.20 N ATOM 0 H LYS A 54 2.159 0.020 -10.069 1.00 5.23 H new ATOM 0 HA LYS A 54 2.537 2.070 -12.135 1.00 23.14 H new ATOM 0 HB2 LYS A 54 2.059 -0.906 -12.396 1.00 51.51 H new ATOM 0 HB3 LYS A 54 2.179 0.208 -13.744 1.00 51.51 H new ATOM 0 HG2 LYS A 54 4.431 -0.285 -11.757 1.00 54.32 H new ATOM 0 HG3 LYS A 54 4.252 -1.163 -13.263 1.00 54.32 H new ATOM 0 HD2 LYS A 54 5.884 0.527 -13.688 1.00 63.11 H new ATOM 0 HD3 LYS A 54 4.425 1.063 -14.496 1.00 63.11 H new ATOM 0 HE2 LYS A 54 3.963 2.674 -12.706 1.00 3.41 H new ATOM 0 HE3 LYS A 54 5.312 2.072 -11.764 1.00 3.41 H new ATOM 0 HZ1 LYS A 54 5.885 4.083 -12.931 1.00 41.20 H new ATOM 0 HZ2 LYS A 54 6.816 2.787 -13.513 1.00 41.20 H new ATOM 0 HZ3 LYS A 54 5.508 3.371 -14.425 1.00 41.20 H new ATOM 888 N LEU A 55 -0.228 1.434 -10.951 1.00 31.00 N ATOM 889 CA LEU A 55 -1.639 1.725 -11.055 1.00 12.42 C ATOM 890 C LEU A 55 -1.886 3.111 -11.614 1.00 13.41 C ATOM 891 O LEU A 55 -1.145 4.052 -11.324 1.00 30.31 O ATOM 892 CB LEU A 55 -2.346 1.551 -9.729 1.00 34.22 C ATOM 893 CG LEU A 55 -2.728 0.136 -9.318 1.00 44.34 C ATOM 894 CD1 LEU A 55 -3.350 0.157 -7.942 1.00 52.42 C ATOM 895 CD2 LEU A 55 -3.731 -0.431 -10.301 1.00 73.22 C ATOM 0 H LEU A 55 0.109 1.279 -10.001 1.00 31.00 H new ATOM 0 HA LEU A 55 -2.058 1.002 -11.755 1.00 12.42 H new ATOM 0 HB2 LEU A 55 -1.707 1.967 -8.950 1.00 34.22 H new ATOM 0 HB3 LEU A 55 -3.255 2.152 -9.751 1.00 34.22 H new ATOM 0 HG LEU A 55 -1.831 -0.484 -9.309 1.00 44.34 H new ATOM 0 HD11 LEU A 55 -3.622 -0.857 -7.650 1.00 52.42 H new ATOM 0 HD12 LEU A 55 -2.635 0.561 -7.225 1.00 52.42 H new ATOM 0 HD13 LEU A 55 -4.242 0.783 -7.956 1.00 52.42 H new ATOM 0 HD21 LEU A 55 -4.001 -1.444 -10.002 1.00 73.22 H new ATOM 0 HD22 LEU A 55 -4.624 0.194 -10.311 1.00 73.22 H new ATOM 0 HD23 LEU A 55 -3.291 -0.452 -11.298 1.00 73.22 H new ATOM 907 N LYS A 56 -2.933 3.221 -12.396 1.00 24.21 N ATOM 908 CA LYS A 56 -3.286 4.450 -13.091 1.00 20.20 C ATOM 909 C LYS A 56 -3.555 5.599 -12.125 1.00 75.53 C ATOM 910 O LYS A 56 -2.987 6.679 -12.272 1.00 51.04 O ATOM 911 CB LYS A 56 -4.486 4.226 -14.014 1.00 53.43 C ATOM 912 CG LYS A 56 -4.889 5.459 -14.800 1.00 2.23 C ATOM 913 CD LYS A 56 -6.069 5.184 -15.709 1.00 24.04 C ATOM 914 CE LYS A 56 -6.443 6.425 -16.503 1.00 31.15 C ATOM 915 NZ LYS A 56 -5.326 6.886 -17.359 1.00 24.22 N ATOM 0 H LYS A 56 -3.578 2.451 -12.575 1.00 24.21 H new ATOM 0 HA LYS A 56 -2.427 4.734 -13.699 1.00 20.20 H new ATOM 0 HB2 LYS A 56 -4.252 3.422 -14.712 1.00 53.43 H new ATOM 0 HB3 LYS A 56 -5.335 3.893 -13.417 1.00 53.43 H new ATOM 0 HG2 LYS A 56 -5.141 6.264 -14.110 1.00 2.23 H new ATOM 0 HG3 LYS A 56 -4.043 5.803 -15.396 1.00 2.23 H new ATOM 0 HD2 LYS A 56 -5.825 4.370 -16.392 1.00 24.04 H new ATOM 0 HD3 LYS A 56 -6.922 4.857 -15.115 1.00 24.04 H new ATOM 0 HE2 LYS A 56 -7.313 6.211 -17.124 1.00 31.15 H new ATOM 0 HE3 LYS A 56 -6.729 7.223 -15.818 1.00 31.15 H new ATOM 0 HZ1 LYS A 56 -5.690 7.536 -18.084 1.00 24.22 H new ATOM 0 HZ2 LYS A 56 -4.621 7.379 -16.774 1.00 24.22 H new ATOM 0 HZ3 LYS A 56 -4.881 6.067 -17.820 1.00 24.22 H new ATOM 929 N TRP A 57 -4.395 5.368 -11.122 1.00 43.31 N ATOM 930 CA TRP A 57 -4.695 6.425 -10.163 1.00 13.01 C ATOM 931 C TRP A 57 -3.472 6.717 -9.285 1.00 22.50 C ATOM 932 O TRP A 57 -3.342 7.794 -8.696 1.00 34.22 O ATOM 933 CB TRP A 57 -5.944 6.108 -9.316 1.00 14.32 C ATOM 934 CG TRP A 57 -5.824 4.957 -8.347 1.00 21.42 C ATOM 935 CD1 TRP A 57 -6.060 3.618 -8.570 1.00 12.03 C ATOM 936 CD2 TRP A 57 -5.473 5.065 -6.978 1.00 32.10 C ATOM 937 NE1 TRP A 57 -5.874 2.917 -7.420 1.00 44.40 N ATOM 938 CE2 TRP A 57 -5.512 3.776 -6.429 1.00 55.52 C ATOM 939 CE3 TRP A 57 -5.123 6.138 -6.160 1.00 53.32 C ATOM 940 CZ2 TRP A 57 -5.223 3.533 -5.106 1.00 34.35 C ATOM 941 CZ3 TRP A 57 -4.837 5.892 -4.844 1.00 71.22 C ATOM 942 CH2 TRP A 57 -4.890 4.599 -4.333 1.00 74.15 C ATOM 0 H TRP A 57 -4.870 4.481 -10.953 1.00 43.31 H new ATOM 0 HA TRP A 57 -4.930 7.327 -10.729 1.00 13.01 H new ATOM 0 HB2 TRP A 57 -6.211 7.002 -8.753 1.00 14.32 H new ATOM 0 HB3 TRP A 57 -6.772 5.899 -9.993 1.00 14.32 H new ATOM 0 HD1 TRP A 57 -6.350 3.189 -9.518 1.00 12.03 H new ATOM 0 HE1 TRP A 57 -5.988 1.909 -7.317 1.00 44.40 H new ATOM 0 HE3 TRP A 57 -5.078 7.142 -6.556 1.00 53.32 H new ATOM 0 HZ2 TRP A 57 -5.260 2.534 -4.698 1.00 34.35 H new ATOM 0 HZ3 TRP A 57 -4.567 6.712 -4.195 1.00 71.22 H new ATOM 0 HH2 TRP A 57 -4.659 4.438 -3.290 1.00 74.15 H new ATOM 953 N ILE A 58 -2.574 5.753 -9.232 1.00 62.41 N ATOM 954 CA ILE A 58 -1.327 5.889 -8.523 1.00 42.43 C ATOM 955 C ILE A 58 -0.391 6.811 -9.288 1.00 43.33 C ATOM 956 O ILE A 58 0.350 7.573 -8.695 1.00 32.45 O ATOM 957 CB ILE A 58 -0.685 4.495 -8.240 1.00 65.30 C ATOM 958 CG1 ILE A 58 -1.485 3.736 -7.174 1.00 10.22 C ATOM 959 CG2 ILE A 58 0.782 4.579 -7.864 1.00 11.31 C ATOM 960 CD1 ILE A 58 -1.538 4.436 -5.823 1.00 24.13 C ATOM 0 H ILE A 58 -2.695 4.847 -9.685 1.00 62.41 H new ATOM 0 HA ILE A 58 -1.520 6.344 -7.551 1.00 42.43 H new ATOM 0 HB ILE A 58 -0.727 3.937 -9.176 1.00 65.30 H new ATOM 0 HG12 ILE A 58 -2.503 3.588 -7.535 1.00 10.22 H new ATOM 0 HG13 ILE A 58 -1.047 2.747 -7.042 1.00 10.22 H new ATOM 0 HG21 ILE A 58 1.168 3.577 -7.680 1.00 11.31 H new ATOM 0 HG22 ILE A 58 1.341 5.039 -8.679 1.00 11.31 H new ATOM 0 HG23 ILE A 58 0.893 5.182 -6.962 1.00 11.31 H new ATOM 0 HD11 ILE A 58 -2.122 3.836 -5.125 1.00 24.13 H new ATOM 0 HD12 ILE A 58 -0.526 4.560 -5.437 1.00 24.13 H new ATOM 0 HD13 ILE A 58 -2.004 5.414 -5.938 1.00 24.13 H new ATOM 972 N GLN A 59 -0.466 6.775 -10.606 1.00 24.51 N ATOM 973 CA GLN A 59 0.322 7.679 -11.430 1.00 64.20 C ATOM 974 C GLN A 59 -0.099 9.108 -11.138 1.00 53.54 C ATOM 975 O GLN A 59 0.734 9.987 -10.997 1.00 61.31 O ATOM 976 CB GLN A 59 0.157 7.369 -12.913 1.00 53.54 C ATOM 977 CG GLN A 59 0.585 5.961 -13.312 1.00 33.24 C ATOM 978 CD GLN A 59 2.051 5.689 -13.027 1.00 20.50 C ATOM 979 OE1 GLN A 59 2.918 5.916 -13.873 1.00 45.21 O ATOM 980 NE2 GLN A 59 2.337 5.204 -11.853 1.00 20.01 N ATOM 0 H GLN A 59 -1.061 6.133 -11.129 1.00 24.51 H new ATOM 0 HA GLN A 59 1.376 7.546 -11.186 1.00 64.20 H new ATOM 0 HB2 GLN A 59 -0.889 7.510 -13.187 1.00 53.54 H new ATOM 0 HB3 GLN A 59 0.737 8.089 -13.489 1.00 53.54 H new ATOM 0 HG2 GLN A 59 -0.026 5.235 -12.775 1.00 33.24 H new ATOM 0 HG3 GLN A 59 0.393 5.815 -14.375 1.00 33.24 H new ATOM 0 HE21 GLN A 59 1.592 5.029 -11.178 1.00 20.01 H new ATOM 0 HE22 GLN A 59 3.306 4.999 -11.608 1.00 20.01 H new ATOM 989 N GLU A 60 -1.411 9.308 -11.008 1.00 51.34 N ATOM 990 CA GLU A 60 -1.982 10.602 -10.624 1.00 72.42 C ATOM 991 C GLU A 60 -1.470 11.001 -9.238 1.00 12.04 C ATOM 992 O GLU A 60 -1.063 12.152 -9.002 1.00 32.44 O ATOM 993 CB GLU A 60 -3.509 10.497 -10.571 1.00 12.41 C ATOM 994 CG GLU A 60 -4.180 10.193 -11.898 1.00 11.52 C ATOM 995 CD GLU A 60 -4.022 11.312 -12.890 1.00 72.45 C ATOM 996 OE1 GLU A 60 -4.741 12.321 -12.771 1.00 65.31 O ATOM 997 OE2 GLU A 60 -3.215 11.196 -13.827 1.00 51.34 O ATOM 0 H GLU A 60 -2.108 8.580 -11.165 1.00 51.34 H new ATOM 0 HA GLU A 60 -1.686 11.351 -11.359 1.00 72.42 H new ATOM 0 HB2 GLU A 60 -3.780 9.718 -9.858 1.00 12.41 H new ATOM 0 HB3 GLU A 60 -3.909 11.435 -10.186 1.00 12.41 H new ATOM 0 HG2 GLU A 60 -3.757 9.279 -12.315 1.00 11.52 H new ATOM 0 HG3 GLU A 60 -5.241 10.006 -11.731 1.00 11.52 H new ATOM 1004 N TYR A 61 -1.491 10.031 -8.326 1.00 62.35 N ATOM 1005 CA TYR A 61 -1.049 10.231 -6.963 1.00 51.30 C ATOM 1006 C TYR A 61 0.422 10.670 -6.933 1.00 74.35 C ATOM 1007 O TYR A 61 0.745 11.692 -6.324 1.00 45.33 O ATOM 1008 CB TYR A 61 -1.272 8.944 -6.135 1.00 74.00 C ATOM 1009 CG TYR A 61 -0.989 9.079 -4.648 1.00 74.31 C ATOM 1010 CD1 TYR A 61 -1.981 9.501 -3.774 1.00 52.13 C ATOM 1011 CD2 TYR A 61 0.261 8.782 -4.118 1.00 4.34 C ATOM 1012 CE1 TYR A 61 -1.738 9.623 -2.422 1.00 74.33 C ATOM 1013 CE2 TYR A 61 0.510 8.902 -2.768 1.00 60.20 C ATOM 1014 CZ TYR A 61 -0.489 9.324 -1.925 1.00 23.22 C ATOM 1015 OH TYR A 61 -0.237 9.449 -0.577 1.00 0.34 O ATOM 0 H TYR A 61 -1.817 9.084 -8.520 1.00 62.35 H new ATOM 0 HA TYR A 61 -1.641 11.028 -6.512 1.00 51.30 H new ATOM 0 HB2 TYR A 61 -2.305 8.621 -6.265 1.00 74.00 H new ATOM 0 HB3 TYR A 61 -0.638 8.155 -6.540 1.00 74.00 H new ATOM 0 HD1 TYR A 61 -2.961 9.738 -4.160 1.00 52.13 H new ATOM 0 HD2 TYR A 61 1.051 8.451 -4.776 1.00 4.34 H new ATOM 0 HE1 TYR A 61 -2.523 9.951 -1.757 1.00 74.33 H new ATOM 0 HE2 TYR A 61 1.487 8.665 -2.374 1.00 60.20 H new ATOM 0 HH TYR A 61 0.692 9.198 -0.393 1.00 0.34 H new ATOM 1025 N LEU A 62 1.292 9.925 -7.621 1.00 41.43 N ATOM 1026 CA LEU A 62 2.719 10.261 -7.667 1.00 24.23 C ATOM 1027 C LEU A 62 2.970 11.554 -8.397 1.00 21.40 C ATOM 1028 O LEU A 62 3.869 12.310 -8.031 1.00 11.34 O ATOM 1029 CB LEU A 62 3.598 9.133 -8.241 1.00 73.54 C ATOM 1030 CG LEU A 62 3.950 7.963 -7.295 1.00 32.52 C ATOM 1031 CD1 LEU A 62 2.738 7.211 -6.831 1.00 52.32 C ATOM 1032 CD2 LEU A 62 4.939 7.033 -7.957 1.00 30.41 C ATOM 0 H LEU A 62 1.037 9.091 -8.150 1.00 41.43 H new ATOM 0 HA LEU A 62 3.016 10.390 -6.626 1.00 24.23 H new ATOM 0 HB2 LEU A 62 3.092 8.721 -9.114 1.00 73.54 H new ATOM 0 HB3 LEU A 62 4.530 9.576 -8.592 1.00 73.54 H new ATOM 0 HG LEU A 62 4.408 8.395 -6.405 1.00 32.52 H new ATOM 0 HD11 LEU A 62 3.044 6.400 -6.169 1.00 52.32 H new ATOM 0 HD12 LEU A 62 2.074 7.888 -6.293 1.00 52.32 H new ATOM 0 HD13 LEU A 62 2.214 6.798 -7.693 1.00 52.32 H new ATOM 0 HD21 LEU A 62 5.178 6.214 -7.279 1.00 30.41 H new ATOM 0 HD22 LEU A 62 4.504 6.632 -8.873 1.00 30.41 H new ATOM 0 HD23 LEU A 62 5.849 7.582 -8.198 1.00 30.41 H new ATOM 1044 N GLU A 63 2.169 11.819 -9.414 1.00 22.13 N ATOM 1045 CA GLU A 63 2.280 13.017 -10.182 1.00 1.25 C ATOM 1046 C GLU A 63 2.086 14.235 -9.279 1.00 44.10 C ATOM 1047 O GLU A 63 2.944 15.128 -9.237 1.00 13.44 O ATOM 1048 CB GLU A 63 1.220 12.992 -11.282 1.00 14.31 C ATOM 1049 CG GLU A 63 1.232 14.173 -12.205 1.00 34.05 C ATOM 1050 CD GLU A 63 2.520 14.299 -12.979 1.00 33.32 C ATOM 1051 OE1 GLU A 63 2.635 13.717 -14.074 1.00 61.51 O ATOM 1052 OE2 GLU A 63 3.429 14.993 -12.513 1.00 14.21 O ATOM 0 H GLU A 63 1.422 11.196 -9.721 1.00 22.13 H new ATOM 0 HA GLU A 63 3.270 13.082 -10.633 1.00 1.25 H new ATOM 0 HB2 GLU A 63 1.355 12.087 -11.874 1.00 14.31 H new ATOM 0 HB3 GLU A 63 0.237 12.925 -10.816 1.00 14.31 H new ATOM 0 HG2 GLU A 63 0.400 14.090 -12.904 1.00 34.05 H new ATOM 0 HG3 GLU A 63 1.072 15.082 -11.626 1.00 34.05 H new ATOM 1059 N LYS A 64 1.007 14.242 -8.494 1.00 74.00 N ATOM 1060 CA LYS A 64 0.749 15.387 -7.643 1.00 65.15 C ATOM 1061 C LYS A 64 1.673 15.394 -6.426 1.00 42.14 C ATOM 1062 O LYS A 64 1.984 16.453 -5.880 1.00 4.11 O ATOM 1063 CB LYS A 64 -0.719 15.488 -7.215 1.00 3.22 C ATOM 1064 CG LYS A 64 -1.172 14.521 -6.151 1.00 61.20 C ATOM 1065 CD LYS A 64 -2.609 14.811 -5.805 1.00 71.43 C ATOM 1066 CE LYS A 64 -3.058 14.075 -4.564 1.00 72.54 C ATOM 1067 NZ LYS A 64 -2.920 12.612 -4.676 1.00 73.52 N ATOM 0 H LYS A 64 0.321 13.489 -8.435 1.00 74.00 H new ATOM 0 HA LYS A 64 0.964 16.271 -8.244 1.00 65.15 H new ATOM 0 HB2 LYS A 64 -0.902 16.501 -6.857 1.00 3.22 H new ATOM 0 HB3 LYS A 64 -1.343 15.344 -8.097 1.00 3.22 H new ATOM 0 HG2 LYS A 64 -1.070 13.496 -6.506 1.00 61.20 H new ATOM 0 HG3 LYS A 64 -0.545 14.616 -5.265 1.00 61.20 H new ATOM 0 HD2 LYS A 64 -2.735 15.883 -5.655 1.00 71.43 H new ATOM 0 HD3 LYS A 64 -3.247 14.529 -6.643 1.00 71.43 H new ATOM 0 HE2 LYS A 64 -2.476 14.424 -3.711 1.00 72.54 H new ATOM 0 HE3 LYS A 64 -4.100 14.321 -4.360 1.00 72.54 H new ATOM 0 HZ1 LYS A 64 -3.306 12.161 -3.822 1.00 73.52 H new ATOM 0 HZ2 LYS A 64 -3.442 12.277 -5.511 1.00 73.52 H new ATOM 0 HZ3 LYS A 64 -1.915 12.365 -4.774 1.00 73.52 H new ATOM 1081 N ALA A 65 2.121 14.210 -6.016 1.00 74.42 N ATOM 1082 CA ALA A 65 3.028 14.072 -4.884 1.00 74.43 C ATOM 1083 C ALA A 65 4.397 14.647 -5.213 1.00 60.34 C ATOM 1084 O ALA A 65 4.990 15.354 -4.410 1.00 2.12 O ATOM 1085 CB ALA A 65 3.154 12.615 -4.474 1.00 75.54 C ATOM 0 H ALA A 65 1.867 13.326 -6.457 1.00 74.42 H new ATOM 0 HA ALA A 65 2.611 14.634 -4.048 1.00 74.43 H new ATOM 0 HB1 ALA A 65 3.835 12.533 -3.627 1.00 75.54 H new ATOM 0 HB2 ALA A 65 2.174 12.231 -4.190 1.00 75.54 H new ATOM 0 HB3 ALA A 65 3.543 12.034 -5.310 1.00 75.54 H new ATOM 1091 N LEU A 66 4.895 14.339 -6.398 1.00 11.22 N ATOM 1092 CA LEU A 66 6.165 14.838 -6.838 1.00 61.32 C ATOM 1093 C LEU A 66 6.009 16.319 -7.210 1.00 21.43 C ATOM 1094 O LEU A 66 6.934 17.118 -7.038 1.00 2.13 O ATOM 1095 CB LEU A 66 6.653 13.963 -8.025 1.00 22.14 C ATOM 1096 CG LEU A 66 8.117 14.100 -8.483 1.00 63.40 C ATOM 1097 CD1 LEU A 66 8.464 12.969 -9.436 1.00 43.55 C ATOM 1098 CD2 LEU A 66 8.401 15.429 -9.172 1.00 12.33 C ATOM 0 H LEU A 66 4.424 13.737 -7.073 1.00 11.22 H new ATOM 0 HA LEU A 66 6.920 14.778 -6.054 1.00 61.32 H new ATOM 0 HB2 LEU A 66 6.485 12.919 -7.759 1.00 22.14 H new ATOM 0 HB3 LEU A 66 6.015 14.181 -8.882 1.00 22.14 H new ATOM 0 HG LEU A 66 8.732 14.055 -7.585 1.00 63.40 H new ATOM 0 HD11 LEU A 66 9.501 13.069 -9.758 1.00 43.55 H new ATOM 0 HD12 LEU A 66 8.332 12.013 -8.929 1.00 43.55 H new ATOM 0 HD13 LEU A 66 7.808 13.012 -10.306 1.00 43.55 H new ATOM 0 HD21 LEU A 66 9.448 15.467 -9.472 1.00 12.33 H new ATOM 0 HD22 LEU A 66 7.767 15.524 -10.054 1.00 12.33 H new ATOM 0 HD23 LEU A 66 8.191 16.248 -8.484 1.00 12.33 H new