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 -70:sc= 0 USER MOD Set 1.2: A 37 GLN : amide:sc= -7.99! C(o=-8!,f=-7.6!) USER MOD Set 2.1: A 25 HIS : no HD1:sc= 0.345 K(o=1.3,f=-7.4!) USER MOD Set 2.2: A 48 GLN : amide:sc= 0.954 K(o=1.3,f=-2.6) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -2.78! C(o=-2.8!,f=-5.6!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc= -0.0135 (180deg=-0.103) USER MOD Single : A 30 ASN : amide:sc= -0.0869 X(o=-0.087,f=-0.053) USER MOD Single : A 33 ASN : amide:sc= -0.316 X(o=-0.32,f=-0.066) 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=-0.06) USER MOD Single : A 45 ASN : amide:sc= -1.46 K(o=-1.5,f=-2.4) USER MOD Single : A 46 ASN : amide:sc= -0.0979 X(o=-0.098,f=-0.06) 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= -0.113 X(o=-0.11,f=-0.6) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 131:sc= -0.0613 (180deg=-0.339) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 12.107 -7.356 1.801 1.00 33.14 N ATOM 140 CA CYS A 9 11.501 -6.093 1.537 1.00 51.14 C ATOM 141 C CYS A 9 10.255 -6.012 2.397 1.00 12.21 C ATOM 142 O CYS A 9 9.671 -7.073 2.731 1.00 24.23 O ATOM 143 CB CYS A 9 11.102 -6.011 0.053 1.00 73.34 C ATOM 144 SG CYS A 9 12.465 -6.311 -1.115 1.00 71.32 S ATOM 0 HA CYS A 9 12.188 -5.277 1.759 1.00 51.14 H new ATOM 0 HB2 CYS A 9 10.311 -6.736 -0.138 1.00 73.34 H new ATOM 0 HB3 CYS A 9 10.683 -5.024 -0.143 1.00 73.34 H new ATOM 149 N PRO A 10 9.862 -4.792 2.832 1.00 51.01 N ATOM 150 CA PRO A 10 8.636 -4.566 3.618 1.00 12.41 C ATOM 151 C PRO A 10 7.414 -5.255 2.998 1.00 74.54 C ATOM 152 O PRO A 10 6.546 -5.771 3.718 1.00 42.20 O ATOM 153 CB PRO A 10 8.480 -3.044 3.590 1.00 33.31 C ATOM 154 CG PRO A 10 9.876 -2.542 3.496 1.00 13.34 C ATOM 155 CD PRO A 10 10.615 -3.530 2.634 1.00 42.34 C ATOM 0 HA PRO A 10 8.706 -4.979 4.624 1.00 12.41 H new ATOM 0 HB2 PRO A 10 7.881 -2.720 2.739 1.00 33.31 H new ATOM 0 HB3 PRO A 10 7.983 -2.677 4.488 1.00 33.31 H new ATOM 0 HG2 PRO A 10 9.903 -1.545 3.057 1.00 13.34 H new ATOM 0 HG3 PRO A 10 10.332 -2.468 4.484 1.00 13.34 H new ATOM 0 HD2 PRO A 10 10.620 -3.225 1.588 1.00 42.34 H new ATOM 0 HD3 PRO A 10 11.656 -3.631 2.941 1.00 42.34 H new ATOM 163 N CYS A 11 7.353 -5.272 1.680 1.00 62.23 N ATOM 164 CA CYS A 11 6.312 -5.975 0.985 1.00 5.23 C ATOM 165 C CYS A 11 6.908 -6.822 -0.113 1.00 42.32 C ATOM 166 O CYS A 11 7.918 -6.457 -0.709 1.00 31.03 O ATOM 167 CB CYS A 11 5.283 -5.004 0.384 1.00 21.13 C ATOM 168 SG CYS A 11 4.379 -4.002 1.607 1.00 1.23 S ATOM 0 H CYS A 11 8.022 -4.800 1.072 1.00 62.23 H new ATOM 0 HA CYS A 11 5.800 -6.612 1.706 1.00 5.23 H new ATOM 0 HB2 CYS A 11 5.795 -4.335 -0.307 1.00 21.13 H new ATOM 0 HB3 CYS A 11 4.563 -5.576 -0.201 1.00 21.13 H new ATOM 173 N ARG A 12 6.299 -7.960 -0.355 1.00 13.53 N ATOM 174 CA ARG A 12 6.673 -8.834 -1.458 1.00 3.13 C ATOM 175 C ARG A 12 5.448 -9.043 -2.329 1.00 64.12 C ATOM 176 O ARG A 12 5.499 -9.706 -3.361 1.00 22.02 O ATOM 177 CB ARG A 12 7.163 -10.194 -0.950 1.00 23.10 C ATOM 178 CG ARG A 12 8.353 -10.148 -0.003 1.00 24.40 C ATOM 179 CD ARG A 12 8.733 -11.551 0.452 1.00 24.11 C ATOM 180 NE ARG A 12 7.610 -12.234 1.113 1.00 11.04 N ATOM 181 CZ ARG A 12 7.606 -13.513 1.514 1.00 2.52 C ATOM 182 NH1 ARG A 12 8.674 -14.278 1.343 1.00 22.41 N ATOM 183 NH2 ARG A 12 6.522 -14.018 2.081 1.00 71.11 N ATOM 0 H ARG A 12 5.525 -8.313 0.208 1.00 13.53 H new ATOM 0 HA ARG A 12 7.484 -8.371 -2.019 1.00 3.13 H new ATOM 0 HB2 ARG A 12 6.337 -10.693 -0.444 1.00 23.10 H new ATOM 0 HB3 ARG A 12 7.428 -10.810 -1.810 1.00 23.10 H new ATOM 0 HG2 ARG A 12 9.202 -9.679 -0.500 1.00 24.40 H new ATOM 0 HG3 ARG A 12 8.111 -9.532 0.863 1.00 24.40 H new ATOM 0 HD2 ARG A 12 9.059 -12.136 -0.408 1.00 24.11 H new ATOM 0 HD3 ARG A 12 9.578 -11.494 1.138 1.00 24.11 H new ATOM 0 HE ARG A 12 6.764 -11.689 1.280 1.00 11.04 H new ATOM 0 HH11 ARG A 12 9.510 -13.895 0.902 1.00 22.41 H new ATOM 0 HH12 ARG A 12 8.660 -15.250 1.652 1.00 22.41 H new ATOM 0 HH21 ARG A 12 5.695 -13.435 2.211 1.00 71.11 H new ATOM 0 HH22 ARG A 12 6.513 -14.991 2.388 1.00 71.11 H new ATOM 197 N PHE A 13 4.345 -8.473 -1.890 1.00 41.34 N ATOM 198 CA PHE A 13 3.094 -8.569 -2.585 1.00 1.43 C ATOM 199 C PHE A 13 2.505 -7.189 -2.672 1.00 73.25 C ATOM 200 O PHE A 13 2.633 -6.406 -1.734 1.00 24.22 O ATOM 201 CB PHE A 13 2.108 -9.525 -1.854 1.00 12.03 C ATOM 202 CG PHE A 13 1.636 -9.065 -0.486 1.00 4.03 C ATOM 203 CD1 PHE A 13 2.389 -9.309 0.647 1.00 64.43 C ATOM 204 CD2 PHE A 13 0.426 -8.388 -0.346 1.00 43.23 C ATOM 205 CE1 PHE A 13 1.952 -8.891 1.891 1.00 61.03 C ATOM 206 CE2 PHE A 13 -0.012 -7.970 0.894 1.00 4.15 C ATOM 207 CZ PHE A 13 0.752 -8.221 2.014 1.00 64.33 C ATOM 0 H PHE A 13 4.299 -7.926 -1.030 1.00 41.34 H new ATOM 0 HA PHE A 13 3.264 -8.980 -3.580 1.00 1.43 H new ATOM 0 HB2 PHE A 13 1.234 -9.671 -2.489 1.00 12.03 H new ATOM 0 HB3 PHE A 13 2.588 -10.497 -1.744 1.00 12.03 H new ATOM 0 HD1 PHE A 13 3.330 -9.832 0.560 1.00 64.43 H new ATOM 0 HD2 PHE A 13 -0.177 -8.188 -1.219 1.00 43.23 H new ATOM 0 HE1 PHE A 13 2.551 -9.089 2.767 1.00 61.03 H new ATOM 0 HE2 PHE A 13 -0.952 -7.447 0.987 1.00 4.15 H new ATOM 0 HZ PHE A 13 0.412 -7.894 2.985 1.00 64.33 H new ATOM 217 N PHE A 14 1.932 -6.870 -3.782 1.00 44.34 N ATOM 218 CA PHE A 14 1.296 -5.600 -3.976 1.00 0.12 C ATOM 219 C PHE A 14 -0.028 -5.818 -4.661 1.00 54.35 C ATOM 220 O PHE A 14 -0.160 -6.714 -5.504 1.00 4.15 O ATOM 221 CB PHE A 14 2.159 -4.690 -4.833 1.00 74.11 C ATOM 222 CG PHE A 14 3.530 -4.392 -4.299 1.00 14.13 C ATOM 223 CD1 PHE A 14 3.705 -3.466 -3.295 1.00 4.44 C ATOM 224 CD2 PHE A 14 4.644 -5.027 -4.821 1.00 70.02 C ATOM 225 CE1 PHE A 14 4.957 -3.174 -2.816 1.00 0.44 C ATOM 226 CE2 PHE A 14 5.905 -4.742 -4.345 1.00 54.33 C ATOM 227 CZ PHE A 14 6.062 -3.813 -3.339 1.00 74.03 C ATOM 0 H PHE A 14 1.888 -7.487 -4.593 1.00 44.34 H new ATOM 0 HA PHE A 14 1.150 -5.126 -3.005 1.00 0.12 H new ATOM 0 HB2 PHE A 14 2.265 -5.144 -5.818 1.00 74.11 H new ATOM 0 HB3 PHE A 14 1.631 -3.746 -4.972 1.00 74.11 H new ATOM 0 HD1 PHE A 14 2.845 -2.963 -2.879 1.00 4.44 H new ATOM 0 HD2 PHE A 14 4.523 -5.754 -5.610 1.00 70.02 H new ATOM 0 HE1 PHE A 14 5.077 -2.444 -2.029 1.00 0.44 H new ATOM 0 HE2 PHE A 14 6.767 -5.244 -4.758 1.00 54.33 H new ATOM 0 HZ PHE A 14 7.048 -3.586 -2.961 1.00 74.03 H new ATOM 237 N GLU A 15 -1.001 -5.043 -4.309 1.00 32.03 N ATOM 238 CA GLU A 15 -2.272 -5.127 -4.958 1.00 54.23 C ATOM 239 C GLU A 15 -2.228 -4.494 -6.312 1.00 34.51 C ATOM 240 O GLU A 15 -1.659 -3.416 -6.503 1.00 3.33 O ATOM 241 CB GLU A 15 -3.386 -4.574 -4.108 1.00 11.13 C ATOM 242 CG GLU A 15 -3.746 -5.463 -2.952 1.00 42.11 C ATOM 243 CD GLU A 15 -4.342 -6.773 -3.401 1.00 64.20 C ATOM 244 OE1 GLU A 15 -5.579 -6.819 -3.652 1.00 61.03 O ATOM 245 OE2 GLU A 15 -3.604 -7.767 -3.537 1.00 32.23 O ATOM 0 H GLU A 15 -0.941 -4.340 -3.572 1.00 32.03 H new ATOM 0 HA GLU A 15 -2.495 -6.185 -5.098 1.00 54.23 H new ATOM 0 HB2 GLU A 15 -3.093 -3.596 -3.728 1.00 11.13 H new ATOM 0 HB3 GLU A 15 -4.268 -4.423 -4.730 1.00 11.13 H new ATOM 0 HG2 GLU A 15 -2.855 -5.658 -2.355 1.00 42.11 H new ATOM 0 HG3 GLU A 15 -4.456 -4.946 -2.306 1.00 42.11 H new ATOM 252 N SER A 16 -2.821 -5.176 -7.234 1.00 11.51 N ATOM 253 CA SER A 16 -2.810 -4.784 -8.625 1.00 23.45 C ATOM 254 C SER A 16 -4.138 -4.136 -9.016 1.00 74.23 C ATOM 255 O SER A 16 -4.311 -3.662 -10.140 1.00 11.10 O ATOM 256 CB SER A 16 -2.535 -6.011 -9.476 1.00 41.14 C ATOM 257 OG SER A 16 -1.338 -6.643 -9.033 1.00 23.03 O ATOM 0 H SER A 16 -3.338 -6.036 -7.051 1.00 11.51 H new ATOM 0 HA SER A 16 -2.026 -4.045 -8.790 1.00 23.45 H new ATOM 0 HB2 SER A 16 -3.371 -6.707 -9.409 1.00 41.14 H new ATOM 0 HB3 SER A 16 -2.441 -5.725 -10.524 1.00 41.14 H new ATOM 0 HG SER A 16 -1.164 -7.435 -9.583 1.00 23.03 H new ATOM 263 N HIS A 17 -5.063 -4.132 -8.094 1.00 51.13 N ATOM 264 CA HIS A 17 -6.342 -3.506 -8.293 1.00 53.24 C ATOM 265 C HIS A 17 -6.814 -2.962 -6.965 1.00 33.33 C ATOM 266 O HIS A 17 -7.299 -3.705 -6.124 1.00 70.43 O ATOM 267 CB HIS A 17 -7.360 -4.519 -8.866 1.00 12.44 C ATOM 268 CG HIS A 17 -8.723 -3.955 -9.172 1.00 24.24 C ATOM 269 ND1 HIS A 17 -9.110 -3.577 -10.435 1.00 44.34 N ATOM 270 CD2 HIS A 17 -9.798 -3.733 -8.379 1.00 25.32 C ATOM 271 CE1 HIS A 17 -10.349 -3.150 -10.408 1.00 75.22 C ATOM 272 NE2 HIS A 17 -10.788 -3.235 -9.174 1.00 44.44 N ATOM 0 H HIS A 17 -4.949 -4.566 -7.178 1.00 51.13 H new ATOM 0 HA HIS A 17 -6.252 -2.693 -9.013 1.00 53.24 H new ATOM 0 HB2 HIS A 17 -6.948 -4.947 -9.780 1.00 12.44 H new ATOM 0 HB3 HIS A 17 -7.474 -5.337 -8.155 1.00 12.44 H new ATOM 0 HD2 HIS A 17 -9.860 -3.916 -7.316 1.00 25.32 H new ATOM 0 HE1 HIS A 17 -10.912 -2.790 -11.256 1.00 75.22 H new ATOM 0 HE2 HIS A 17 -11.722 -2.971 -8.859 1.00 44.44 H new ATOM 281 N VAL A 18 -6.624 -1.687 -6.759 1.00 40.42 N ATOM 282 CA VAL A 18 -7.036 -1.059 -5.515 1.00 65.21 C ATOM 283 C VAL A 18 -7.981 0.060 -5.840 1.00 42.10 C ATOM 284 O VAL A 18 -7.835 0.708 -6.885 1.00 1.32 O ATOM 285 CB VAL A 18 -5.828 -0.474 -4.726 1.00 41.11 C ATOM 286 CG1 VAL A 18 -6.266 0.066 -3.362 1.00 62.52 C ATOM 287 CG2 VAL A 18 -4.740 -1.506 -4.560 1.00 12.23 C ATOM 0 H VAL A 18 -6.188 -1.056 -7.431 1.00 40.42 H new ATOM 0 HA VAL A 18 -7.509 -1.818 -4.892 1.00 65.21 H new ATOM 0 HB VAL A 18 -5.427 0.357 -5.307 1.00 41.11 H new ATOM 0 HG11 VAL A 18 -5.401 0.468 -2.835 1.00 62.52 H new ATOM 0 HG12 VAL A 18 -7.004 0.856 -3.503 1.00 62.52 H new ATOM 0 HG13 VAL A 18 -6.706 -0.741 -2.776 1.00 62.52 H new ATOM 0 HG21 VAL A 18 -3.908 -1.072 -4.006 1.00 12.23 H new ATOM 0 HG22 VAL A 18 -5.132 -2.363 -4.013 1.00 12.23 H new ATOM 0 HG23 VAL A 18 -4.393 -1.830 -5.541 1.00 12.23 H new ATOM 297 N ALA A 19 -8.942 0.288 -4.994 1.00 60.22 N ATOM 298 CA ALA A 19 -9.865 1.343 -5.192 1.00 12.34 C ATOM 299 C ALA A 19 -9.535 2.477 -4.264 1.00 73.34 C ATOM 300 O ALA A 19 -9.373 2.286 -3.065 1.00 32.12 O ATOM 301 CB ALA A 19 -11.284 0.865 -4.960 1.00 52.15 C ATOM 0 H ALA A 19 -9.100 -0.259 -4.148 1.00 60.22 H new ATOM 0 HA ALA A 19 -9.792 1.689 -6.223 1.00 12.34 H new ATOM 0 HB1 ALA A 19 -11.977 1.692 -5.117 1.00 52.15 H new ATOM 0 HB2 ALA A 19 -11.515 0.060 -5.657 1.00 52.15 H new ATOM 0 HB3 ALA A 19 -11.382 0.499 -3.938 1.00 52.15 H new ATOM 307 N ARG A 20 -9.437 3.654 -4.814 1.00 44.35 N ATOM 308 CA ARG A 20 -9.182 4.854 -4.055 1.00 22.33 C ATOM 309 C ARG A 20 -10.417 5.195 -3.221 1.00 42.41 C ATOM 310 O ARG A 20 -10.349 5.910 -2.228 1.00 52.15 O ATOM 311 CB ARG A 20 -8.812 5.978 -5.008 1.00 13.12 C ATOM 312 CG ARG A 20 -8.514 7.315 -4.359 1.00 34.03 C ATOM 313 CD ARG A 20 -8.053 8.296 -5.408 1.00 43.40 C ATOM 314 NE ARG A 20 -9.039 8.421 -6.492 1.00 44.24 N ATOM 315 CZ ARG A 20 -8.801 8.905 -7.715 1.00 21.23 C ATOM 316 NH1 ARG A 20 -7.609 9.401 -8.028 1.00 71.21 N ATOM 317 NH2 ARG A 20 -9.768 8.900 -8.614 1.00 2.40 N ATOM 0 H ARG A 20 -9.533 3.813 -5.817 1.00 44.35 H new ATOM 0 HA ARG A 20 -8.347 4.706 -3.370 1.00 22.33 H new ATOM 0 HB2 ARG A 20 -7.938 5.670 -5.582 1.00 13.12 H new ATOM 0 HB3 ARG A 20 -9.629 6.113 -5.717 1.00 13.12 H new ATOM 0 HG2 ARG A 20 -9.405 7.694 -3.859 1.00 34.03 H new ATOM 0 HG3 ARG A 20 -7.746 7.196 -3.595 1.00 34.03 H new ATOM 0 HD2 ARG A 20 -7.888 9.271 -4.950 1.00 43.40 H new ATOM 0 HD3 ARG A 20 -7.097 7.970 -5.819 1.00 43.40 H new ATOM 0 HE ARG A 20 -9.990 8.110 -6.293 1.00 44.24 H new ATOM 0 HH11 ARG A 20 -6.864 9.415 -7.332 1.00 71.21 H new ATOM 0 HH12 ARG A 20 -7.439 9.768 -8.965 1.00 71.21 H new ATOM 0 HH21 ARG A 20 -10.687 8.529 -8.373 1.00 2.40 H new ATOM 0 HH22 ARG A 20 -9.596 9.267 -9.550 1.00 2.40 H new ATOM 331 N ALA A 21 -11.537 4.642 -3.622 1.00 42.25 N ATOM 332 CA ALA A 21 -12.764 4.790 -2.884 1.00 31.02 C ATOM 333 C ALA A 21 -12.782 3.820 -1.702 1.00 61.53 C ATOM 334 O ALA A 21 -13.662 3.887 -0.846 1.00 54.03 O ATOM 335 CB ALA A 21 -13.960 4.558 -3.794 1.00 43.52 C ATOM 0 H ALA A 21 -11.621 4.078 -4.468 1.00 42.25 H new ATOM 0 HA ALA A 21 -12.826 5.807 -2.497 1.00 31.02 H new ATOM 0 HB1 ALA A 21 -14.880 4.673 -3.222 1.00 43.52 H new ATOM 0 HB2 ALA A 21 -13.945 5.284 -4.607 1.00 43.52 H new ATOM 0 HB3 ALA A 21 -13.913 3.550 -4.207 1.00 43.52 H new ATOM 341 N ASN A 22 -11.805 2.916 -1.659 1.00 2.41 N ATOM 342 CA ASN A 22 -11.719 1.946 -0.585 1.00 63.33 C ATOM 343 C ASN A 22 -10.485 2.207 0.277 1.00 2.35 C ATOM 344 O ASN A 22 -10.281 1.559 1.282 1.00 40.32 O ATOM 345 CB ASN A 22 -11.636 0.535 -1.156 1.00 75.23 C ATOM 346 CG ASN A 22 -11.772 -0.545 -0.090 1.00 33.50 C ATOM 347 OD1 ASN A 22 -12.522 -0.396 0.898 1.00 11.44 O ATOM 348 ND2 ASN A 22 -11.020 -1.580 -0.233 1.00 54.12 N ATOM 0 H ASN A 22 -11.066 2.840 -2.358 1.00 2.41 H new ATOM 0 HA ASN A 22 -12.614 2.042 0.030 1.00 63.33 H new ATOM 0 HB2 ASN A 22 -12.420 0.403 -1.901 1.00 75.23 H new ATOM 0 HB3 ASN A 22 -10.683 0.412 -1.671 1.00 75.23 H new ATOM 0 HD21 ASN A 22 -11.023 -2.314 0.475 1.00 54.12 H new ATOM 0 HD22 ASN A 22 -10.421 -1.666 -1.054 1.00 54.12 H new ATOM 355 N VAL A 23 -9.658 3.158 -0.115 1.00 51.01 N ATOM 356 CA VAL A 23 -8.456 3.430 0.653 1.00 61.14 C ATOM 357 C VAL A 23 -8.777 4.209 1.938 1.00 61.32 C ATOM 358 O VAL A 23 -9.362 5.300 1.908 1.00 23.04 O ATOM 359 CB VAL A 23 -7.329 4.120 -0.180 1.00 1.13 C ATOM 360 CG1 VAL A 23 -7.737 5.480 -0.710 1.00 73.12 C ATOM 361 CG2 VAL A 23 -6.062 4.214 0.631 1.00 53.22 C ATOM 0 H VAL A 23 -9.790 3.743 -0.940 1.00 51.01 H new ATOM 0 HA VAL A 23 -8.054 2.459 0.941 1.00 61.14 H new ATOM 0 HB VAL A 23 -7.147 3.493 -1.053 1.00 1.13 H new ATOM 0 HG11 VAL A 23 -6.914 5.910 -1.280 1.00 73.12 H new ATOM 0 HG12 VAL A 23 -8.609 5.372 -1.356 1.00 73.12 H new ATOM 0 HG13 VAL A 23 -7.983 6.137 0.124 1.00 73.12 H new ATOM 0 HG21 VAL A 23 -5.285 4.697 0.038 1.00 53.22 H new ATOM 0 HG22 VAL A 23 -6.249 4.800 1.531 1.00 53.22 H new ATOM 0 HG23 VAL A 23 -5.734 3.213 0.912 1.00 53.22 H new ATOM 371 N LYS A 24 -8.431 3.610 3.049 1.00 14.50 N ATOM 372 CA LYS A 24 -8.670 4.157 4.362 1.00 74.33 C ATOM 373 C LYS A 24 -7.512 5.125 4.699 1.00 10.32 C ATOM 374 O LYS A 24 -7.721 6.164 5.318 1.00 30.01 O ATOM 375 CB LYS A 24 -8.723 2.983 5.365 1.00 43.22 C ATOM 376 CG LYS A 24 -9.598 3.172 6.607 1.00 74.24 C ATOM 377 CD LYS A 24 -9.215 4.366 7.427 1.00 1.15 C ATOM 378 CE LYS A 24 -10.038 4.443 8.689 1.00 71.31 C ATOM 379 NZ LYS A 24 -9.674 5.608 9.522 1.00 54.20 N ATOM 0 H LYS A 24 -7.963 2.704 3.067 1.00 14.50 H new ATOM 0 HA LYS A 24 -9.611 4.705 4.408 1.00 74.33 H new ATOM 0 HB2 LYS A 24 -9.075 2.099 4.834 1.00 43.22 H new ATOM 0 HB3 LYS A 24 -7.706 2.773 5.695 1.00 43.22 H new ATOM 0 HG2 LYS A 24 -10.639 3.271 6.298 1.00 74.24 H new ATOM 0 HG3 LYS A 24 -9.534 2.278 7.228 1.00 74.24 H new ATOM 0 HD2 LYS A 24 -8.157 4.312 7.682 1.00 1.15 H new ATOM 0 HD3 LYS A 24 -9.356 5.274 6.841 1.00 1.15 H new ATOM 0 HE2 LYS A 24 -11.095 4.501 8.429 1.00 71.31 H new ATOM 0 HE3 LYS A 24 -9.901 3.529 9.266 1.00 71.31 H new ATOM 0 HZ1 LYS A 24 -10.264 5.621 10.378 1.00 54.20 H new ATOM 0 HZ2 LYS A 24 -8.672 5.541 9.793 1.00 54.20 H new ATOM 0 HZ3 LYS A 24 -9.829 6.483 8.982 1.00 54.20 H new ATOM 393 N HIS A 25 -6.285 4.778 4.268 1.00 61.25 N ATOM 394 CA HIS A 25 -5.127 5.666 4.476 1.00 54.43 C ATOM 395 C HIS A 25 -4.005 5.335 3.503 1.00 23.11 C ATOM 396 O HIS A 25 -3.809 4.165 3.166 1.00 52.01 O ATOM 397 CB HIS A 25 -4.598 5.671 5.962 1.00 12.00 C ATOM 398 CG HIS A 25 -3.805 4.485 6.485 1.00 60.32 C ATOM 399 ND1 HIS A 25 -3.059 4.567 7.637 1.00 54.22 N ATOM 400 CD2 HIS A 25 -3.630 3.224 6.037 1.00 42.25 C ATOM 401 CE1 HIS A 25 -2.468 3.425 7.869 1.00 3.22 C ATOM 402 NE2 HIS A 25 -2.794 2.590 6.920 1.00 43.31 N ATOM 0 H HIS A 25 -6.072 3.906 3.783 1.00 61.25 H new ATOM 0 HA HIS A 25 -5.482 6.677 4.276 1.00 54.43 H new ATOM 0 HB2 HIS A 25 -3.975 6.557 6.082 1.00 12.00 H new ATOM 0 HB3 HIS A 25 -5.462 5.798 6.614 1.00 12.00 H new ATOM 0 HD2 HIS A 25 -4.067 2.794 5.148 1.00 42.25 H new ATOM 0 HE1 HIS A 25 -1.819 3.208 8.705 1.00 3.22 H new ATOM 0 HE2 HIS A 25 -2.478 1.623 6.847 1.00 43.31 H new ATOM 411 N LEU A 26 -3.305 6.357 3.044 1.00 65.15 N ATOM 412 CA LEU A 26 -2.160 6.194 2.151 1.00 3.42 C ATOM 413 C LEU A 26 -0.870 6.300 2.941 1.00 21.43 C ATOM 414 O LEU A 26 -0.742 7.149 3.831 1.00 72.25 O ATOM 415 CB LEU A 26 -2.130 7.257 1.012 1.00 21.33 C ATOM 416 CG LEU A 26 -3.213 7.204 -0.091 1.00 61.23 C ATOM 417 CD1 LEU A 26 -3.194 5.872 -0.822 1.00 4.14 C ATOM 418 CD2 LEU A 26 -4.602 7.542 0.440 1.00 64.33 C ATOM 0 H LEU A 26 -3.511 7.328 3.278 1.00 65.15 H new ATOM 0 HA LEU A 26 -2.258 5.209 1.694 1.00 3.42 H new ATOM 0 HB2 LEU A 26 -2.183 8.241 1.478 1.00 21.33 H new ATOM 0 HB3 LEU A 26 -1.158 7.188 0.523 1.00 21.33 H new ATOM 0 HG LEU A 26 -2.965 7.979 -0.816 1.00 61.23 H new ATOM 0 HD11 LEU A 26 -3.967 5.868 -1.590 1.00 4.14 H new ATOM 0 HD12 LEU A 26 -2.219 5.726 -1.287 1.00 4.14 H new ATOM 0 HD13 LEU A 26 -3.382 5.065 -0.113 1.00 4.14 H new ATOM 0 HD21 LEU A 26 -5.325 7.490 -0.374 1.00 64.33 H new ATOM 0 HD22 LEU A 26 -4.878 6.829 1.217 1.00 64.33 H new ATOM 0 HD23 LEU A 26 -4.597 8.549 0.858 1.00 64.33 H new ATOM 430 N LYS A 27 0.051 5.440 2.647 1.00 62.32 N ATOM 431 CA LYS A 27 1.354 5.454 3.255 1.00 40.54 C ATOM 432 C LYS A 27 2.335 4.913 2.245 1.00 61.43 C ATOM 433 O LYS A 27 2.056 3.925 1.606 1.00 71.35 O ATOM 434 CB LYS A 27 1.345 4.578 4.511 1.00 30.45 C ATOM 435 CG LYS A 27 2.663 4.542 5.269 1.00 1.23 C ATOM 436 CD LYS A 27 2.580 3.650 6.503 1.00 60.15 C ATOM 437 CE LYS A 27 1.526 4.134 7.502 1.00 22.43 C ATOM 438 NZ LYS A 27 1.787 5.516 7.978 1.00 70.35 N ATOM 0 H LYS A 27 -0.078 4.692 1.966 1.00 62.32 H new ATOM 0 HA LYS A 27 1.635 6.466 3.548 1.00 40.54 H new ATOM 0 HB2 LYS A 27 0.565 4.937 5.182 1.00 30.45 H new ATOM 0 HB3 LYS A 27 1.077 3.561 4.226 1.00 30.45 H new ATOM 0 HG2 LYS A 27 3.452 4.179 4.610 1.00 1.23 H new ATOM 0 HG3 LYS A 27 2.938 5.553 5.569 1.00 1.23 H new ATOM 0 HD2 LYS A 27 2.345 2.631 6.196 1.00 60.15 H new ATOM 0 HD3 LYS A 27 3.554 3.619 6.992 1.00 60.15 H new ATOM 0 HE2 LYS A 27 0.542 4.094 7.035 1.00 22.43 H new ATOM 0 HE3 LYS A 27 1.502 3.457 8.356 1.00 22.43 H new ATOM 0 HZ1 LYS A 27 1.129 5.748 8.749 1.00 70.35 H new ATOM 0 HZ2 LYS A 27 2.765 5.585 8.325 1.00 70.35 H new ATOM 0 HZ3 LYS A 27 1.650 6.185 7.194 1.00 70.35 H new ATOM 452 N ILE A 28 3.445 5.559 2.058 1.00 33.05 N ATOM 453 CA ILE A 28 4.418 5.065 1.108 1.00 34.10 C ATOM 454 C ILE A 28 5.802 4.964 1.759 1.00 73.14 C ATOM 455 O ILE A 28 6.294 5.925 2.362 1.00 73.22 O ATOM 456 CB ILE A 28 4.465 5.913 -0.203 1.00 5.14 C ATOM 457 CG1 ILE A 28 3.065 5.988 -0.850 1.00 71.04 C ATOM 458 CG2 ILE A 28 5.448 5.301 -1.183 1.00 5.42 C ATOM 459 CD1 ILE A 28 3.006 6.757 -2.162 1.00 14.32 C ATOM 0 H ILE A 28 3.706 6.420 2.539 1.00 33.05 H new ATOM 0 HA ILE A 28 4.100 4.065 0.812 1.00 34.10 H new ATOM 0 HB ILE A 28 4.790 6.922 0.051 1.00 5.14 H new ATOM 0 HG12 ILE A 28 2.706 4.974 -1.024 1.00 71.04 H new ATOM 0 HG13 ILE A 28 2.378 6.452 -0.142 1.00 71.04 H new ATOM 0 HG21 ILE A 28 5.474 5.899 -2.094 1.00 5.42 H new ATOM 0 HG22 ILE A 28 6.442 5.278 -0.735 1.00 5.42 H new ATOM 0 HG23 ILE A 28 5.136 4.285 -1.425 1.00 5.42 H new ATOM 0 HD11 ILE A 28 1.983 6.755 -2.539 1.00 14.32 H new ATOM 0 HD12 ILE A 28 3.330 7.785 -1.996 1.00 14.32 H new ATOM 0 HD13 ILE A 28 3.663 6.283 -2.891 1.00 14.32 H new ATOM 471 N LEU A 29 6.391 3.798 1.662 1.00 33.44 N ATOM 472 CA LEU A 29 7.679 3.499 2.243 1.00 13.11 C ATOM 473 C LEU A 29 8.704 3.208 1.143 1.00 24.11 C ATOM 474 O LEU A 29 8.579 2.223 0.401 1.00 23.25 O ATOM 475 CB LEU A 29 7.551 2.284 3.176 1.00 23.44 C ATOM 476 CG LEU A 29 8.816 1.848 3.927 1.00 31.31 C ATOM 477 CD1 LEU A 29 9.340 2.973 4.810 1.00 60.15 C ATOM 478 CD2 LEU A 29 8.526 0.619 4.765 1.00 1.54 C ATOM 0 H LEU A 29 5.978 3.009 1.164 1.00 33.44 H new ATOM 0 HA LEU A 29 8.020 4.361 2.816 1.00 13.11 H new ATOM 0 HB2 LEU A 29 6.778 2.502 3.913 1.00 23.44 H new ATOM 0 HB3 LEU A 29 7.199 1.438 2.585 1.00 23.44 H new ATOM 0 HG LEU A 29 9.584 1.606 3.192 1.00 31.31 H new ATOM 0 HD11 LEU A 29 10.237 2.639 5.331 1.00 60.15 H new ATOM 0 HD12 LEU A 29 9.581 3.838 4.192 1.00 60.15 H new ATOM 0 HD13 LEU A 29 8.578 3.248 5.539 1.00 60.15 H new ATOM 0 HD21 LEU A 29 9.430 0.318 5.294 1.00 1.54 H new ATOM 0 HD22 LEU A 29 7.742 0.848 5.487 1.00 1.54 H new ATOM 0 HD23 LEU A 29 8.197 -0.194 4.117 1.00 1.54 H new ATOM 490 N ASN A 30 9.697 4.041 1.029 1.00 43.22 N ATOM 491 CA ASN A 30 10.750 3.819 0.051 1.00 42.13 C ATOM 492 C ASN A 30 11.831 2.948 0.656 1.00 24.14 C ATOM 493 O ASN A 30 12.321 3.219 1.751 1.00 42.22 O ATOM 494 CB ASN A 30 11.323 5.147 -0.511 1.00 5.34 C ATOM 495 CG ASN A 30 11.862 6.095 0.550 1.00 64.23 C ATOM 496 OD1 ASN A 30 13.036 6.045 0.914 1.00 74.53 O ATOM 497 ND2 ASN A 30 11.016 6.975 1.032 1.00 3.41 N ATOM 0 H ASN A 30 9.810 4.882 1.595 1.00 43.22 H new ATOM 0 HA ASN A 30 10.318 3.298 -0.803 1.00 42.13 H new ATOM 0 HB2 ASN A 30 12.123 4.915 -1.214 1.00 5.34 H new ATOM 0 HB3 ASN A 30 10.541 5.657 -1.074 1.00 5.34 H new ATOM 0 HD21 ASN A 30 11.325 7.648 1.733 1.00 3.41 H new ATOM 0 HD22 ASN A 30 10.050 6.986 0.705 1.00 3.41 H new ATOM 504 N THR A 31 12.162 1.880 -0.021 1.00 61.25 N ATOM 505 CA THR A 31 13.135 0.950 0.467 1.00 51.42 C ATOM 506 C THR A 31 14.399 1.037 -0.427 1.00 72.04 C ATOM 507 O THR A 31 14.275 1.255 -1.625 1.00 43.31 O ATOM 508 CB THR A 31 12.516 -0.456 0.413 1.00 13.41 C ATOM 509 OG1 THR A 31 11.235 -0.407 1.051 1.00 53.54 O ATOM 510 CG2 THR A 31 13.368 -1.473 1.138 1.00 70.41 C ATOM 0 H THR A 31 11.762 1.634 -0.926 1.00 61.25 H new ATOM 0 HA THR A 31 13.423 1.175 1.494 1.00 51.42 H new ATOM 0 HB THR A 31 12.438 -0.757 -0.632 1.00 13.41 H new ATOM 0 HG1 THR A 31 11.355 -0.282 2.016 1.00 53.54 H new ATOM 0 HG21 THR A 31 12.896 -2.453 1.076 1.00 70.41 H new ATOM 0 HG22 THR A 31 14.355 -1.516 0.677 1.00 70.41 H new ATOM 0 HG23 THR A 31 13.469 -1.184 2.184 1.00 70.41 H new ATOM 518 N PRO A 32 15.621 0.918 0.150 1.00 23.00 N ATOM 519 CA PRO A 32 16.880 1.025 -0.609 1.00 32.12 C ATOM 520 C PRO A 32 17.033 -0.022 -1.724 1.00 22.13 C ATOM 521 O PRO A 32 17.029 0.310 -2.907 1.00 4.15 O ATOM 522 CB PRO A 32 17.956 0.811 0.460 1.00 2.21 C ATOM 523 CG PRO A 32 17.300 1.189 1.730 1.00 20.54 C ATOM 524 CD PRO A 32 15.893 0.711 1.591 1.00 23.34 C ATOM 0 HA PRO A 32 16.936 1.981 -1.130 1.00 32.12 H new ATOM 0 HB2 PRO A 32 18.293 -0.225 0.481 1.00 2.21 H new ATOM 0 HB3 PRO A 32 18.834 1.428 0.268 1.00 2.21 H new ATOM 0 HG2 PRO A 32 17.793 0.724 2.583 1.00 20.54 H new ATOM 0 HG3 PRO A 32 17.338 2.267 1.889 1.00 20.54 H new ATOM 0 HD2 PRO A 32 15.791 -0.336 1.876 1.00 23.34 H new ATOM 0 HD3 PRO A 32 15.208 1.281 2.219 1.00 23.34 H new ATOM 532 N ASN A 33 17.124 -1.276 -1.338 1.00 22.43 N ATOM 533 CA ASN A 33 17.402 -2.376 -2.286 1.00 11.50 C ATOM 534 C ASN A 33 16.126 -3.035 -2.797 1.00 5.42 C ATOM 535 O ASN A 33 16.170 -4.069 -3.471 1.00 50.21 O ATOM 536 CB ASN A 33 18.330 -3.420 -1.634 1.00 32.14 C ATOM 537 CG ASN A 33 17.752 -4.019 -0.368 1.00 24.45 C ATOM 538 OD1 ASN A 33 17.075 -5.041 -0.396 1.00 13.34 O ATOM 539 ND2 ASN A 33 18.022 -3.382 0.746 1.00 21.30 N ATOM 0 H ASN A 33 17.011 -1.579 -0.370 1.00 22.43 H new ATOM 0 HA ASN A 33 17.904 -1.942 -3.151 1.00 11.50 H new ATOM 0 HB2 ASN A 33 18.528 -4.218 -2.349 1.00 32.14 H new ATOM 0 HB3 ASN A 33 19.288 -2.953 -1.404 1.00 32.14 H new ATOM 0 HD21 ASN A 33 17.665 -3.734 1.634 1.00 21.30 H new ATOM 0 HD22 ASN A 33 18.590 -2.535 0.724 1.00 21.30 H new ATOM 546 N CYS A 34 15.012 -2.435 -2.494 1.00 13.23 N ATOM 547 CA CYS A 34 13.737 -2.898 -2.920 1.00 34.42 C ATOM 548 C CYS A 34 13.027 -1.752 -3.617 1.00 31.34 C ATOM 549 O CYS A 34 13.549 -0.642 -3.644 1.00 62.03 O ATOM 550 CB CYS A 34 12.946 -3.380 -1.722 1.00 53.30 C ATOM 551 SG CYS A 34 13.720 -4.754 -0.807 1.00 40.25 S ATOM 0 H CYS A 34 14.971 -1.587 -1.928 1.00 13.23 H new ATOM 0 HA CYS A 34 13.839 -3.734 -3.612 1.00 34.42 H new ATOM 0 HB2 CYS A 34 12.799 -2.543 -1.039 1.00 53.30 H new ATOM 0 HB3 CYS A 34 11.958 -3.695 -2.058 1.00 53.30 H new ATOM 556 N ALA A 35 11.873 -2.006 -4.174 1.00 72.33 N ATOM 557 CA ALA A 35 11.125 -0.993 -4.900 1.00 21.42 C ATOM 558 C ALA A 35 10.450 -0.020 -3.924 1.00 12.04 C ATOM 559 O ALA A 35 10.822 0.065 -2.737 1.00 43.42 O ATOM 560 CB ALA A 35 10.079 -1.673 -5.785 1.00 62.54 C ATOM 0 H ALA A 35 11.418 -2.918 -4.142 1.00 72.33 H new ATOM 0 HA ALA A 35 11.810 -0.422 -5.527 1.00 21.42 H new ATOM 0 HB1 ALA A 35 9.516 -0.916 -6.331 1.00 62.54 H new ATOM 0 HB2 ALA A 35 10.577 -2.336 -6.493 1.00 62.54 H new ATOM 0 HB3 ALA A 35 9.397 -2.253 -5.163 1.00 62.54 H new ATOM 566 N LEU A 36 9.507 0.726 -4.414 1.00 2.50 N ATOM 567 CA LEU A 36 8.760 1.633 -3.597 1.00 34.43 C ATOM 568 C LEU A 36 7.547 0.890 -3.037 1.00 4.20 C ATOM 569 O LEU A 36 6.706 0.418 -3.796 1.00 23.44 O ATOM 570 CB LEU A 36 8.296 2.812 -4.453 1.00 32.13 C ATOM 571 CG LEU A 36 7.583 3.941 -3.727 1.00 31.40 C ATOM 572 CD1 LEU A 36 8.527 4.642 -2.769 1.00 45.23 C ATOM 573 CD2 LEU A 36 7.000 4.922 -4.718 1.00 22.45 C ATOM 0 H LEU A 36 9.233 0.723 -5.396 1.00 2.50 H new ATOM 0 HA LEU A 36 9.376 2.006 -2.779 1.00 34.43 H new ATOM 0 HB2 LEU A 36 9.167 3.229 -4.959 1.00 32.13 H new ATOM 0 HB3 LEU A 36 7.630 2.430 -5.227 1.00 32.13 H new ATOM 0 HG LEU A 36 6.766 3.514 -3.146 1.00 31.40 H new ATOM 0 HD11 LEU A 36 7.997 5.447 -2.260 1.00 45.23 H new ATOM 0 HD12 LEU A 36 8.895 3.927 -2.033 1.00 45.23 H new ATOM 0 HD13 LEU A 36 9.368 5.056 -3.325 1.00 45.23 H new ATOM 0 HD21 LEU A 36 6.493 5.724 -4.181 1.00 22.45 H new ATOM 0 HD22 LEU A 36 7.800 5.342 -5.327 1.00 22.45 H new ATOM 0 HD23 LEU A 36 6.286 4.408 -5.361 1.00 22.45 H new ATOM 585 N GLN A 37 7.463 0.763 -1.729 1.00 24.35 N ATOM 586 CA GLN A 37 6.320 0.085 -1.136 1.00 72.21 C ATOM 587 C GLN A 37 5.264 1.064 -0.771 1.00 72.40 C ATOM 588 O GLN A 37 5.515 2.019 -0.068 1.00 11.20 O ATOM 589 CB GLN A 37 6.638 -0.798 0.115 1.00 73.32 C ATOM 590 CG GLN A 37 7.218 -2.209 -0.128 1.00 41.54 C ATOM 591 CD GLN A 37 8.679 -2.300 -0.472 1.00 71.15 C ATOM 592 OE1 GLN A 37 9.322 -3.291 -0.160 1.00 50.01 O ATOM 593 NE2 GLN A 37 9.191 -1.336 -1.097 1.00 3.31 N ATOM 0 H GLN A 37 8.154 1.111 -1.065 1.00 24.35 H new ATOM 0 HA GLN A 37 5.981 -0.599 -1.914 1.00 72.21 H new ATOM 0 HB2 GLN A 37 7.342 -0.250 0.742 1.00 73.32 H new ATOM 0 HB3 GLN A 37 5.718 -0.908 0.690 1.00 73.32 H new ATOM 0 HG2 GLN A 37 7.044 -2.805 0.768 1.00 41.54 H new ATOM 0 HG3 GLN A 37 6.651 -2.673 -0.935 1.00 41.54 H new ATOM 0 HE21 GLN A 37 8.621 -0.525 -1.340 1.00 3.31 H new ATOM 0 HE22 GLN A 37 10.176 -1.365 -1.361 1.00 3.31 H new ATOM 602 N ILE A 38 4.102 0.842 -1.248 1.00 0.13 N ATOM 603 CA ILE A 38 2.986 1.643 -0.881 1.00 23.53 C ATOM 604 C ILE A 38 2.140 0.808 0.050 1.00 61.53 C ATOM 605 O ILE A 38 1.939 -0.366 -0.201 1.00 44.33 O ATOM 606 CB ILE A 38 2.167 2.044 -2.123 1.00 11.24 C ATOM 607 CG1 ILE A 38 3.043 2.815 -3.115 1.00 13.31 C ATOM 608 CG2 ILE A 38 0.925 2.859 -1.735 1.00 23.25 C ATOM 609 CD1 ILE A 38 2.337 3.165 -4.400 1.00 72.44 C ATOM 0 H ILE A 38 3.889 0.096 -1.910 1.00 0.13 H new ATOM 0 HA ILE A 38 3.316 2.564 -0.400 1.00 23.53 H new ATOM 0 HB ILE A 38 1.820 1.132 -2.608 1.00 11.24 H new ATOM 0 HG12 ILE A 38 3.393 3.732 -2.641 1.00 13.31 H new ATOM 0 HG13 ILE A 38 3.926 2.219 -3.346 1.00 13.31 H new ATOM 0 HG21 ILE A 38 0.369 3.126 -2.634 1.00 23.25 H new ATOM 0 HG22 ILE A 38 0.290 2.264 -1.079 1.00 23.25 H new ATOM 0 HG23 ILE A 38 1.233 3.767 -1.216 1.00 23.25 H new ATOM 0 HD11 ILE A 38 3.019 3.710 -5.053 1.00 72.44 H new ATOM 0 HD12 ILE A 38 2.011 2.251 -4.897 1.00 72.44 H new ATOM 0 HD13 ILE A 38 1.470 3.788 -4.181 1.00 72.44 H new ATOM 621 N VAL A 39 1.696 1.379 1.117 1.00 73.24 N ATOM 622 CA VAL A 39 0.882 0.676 2.081 1.00 4.51 C ATOM 623 C VAL A 39 -0.443 1.403 2.228 1.00 42.13 C ATOM 624 O VAL A 39 -0.477 2.613 2.445 1.00 43.34 O ATOM 625 CB VAL A 39 1.579 0.592 3.468 1.00 71.11 C ATOM 626 CG1 VAL A 39 0.746 -0.212 4.454 1.00 43.20 C ATOM 627 CG2 VAL A 39 2.983 0.008 3.352 1.00 40.12 C ATOM 0 H VAL A 39 1.882 2.353 1.358 1.00 73.24 H new ATOM 0 HA VAL A 39 0.726 -0.341 1.722 1.00 4.51 H new ATOM 0 HB VAL A 39 1.669 1.610 3.848 1.00 71.11 H new ATOM 0 HG11 VAL A 39 1.259 -0.253 5.415 1.00 43.20 H new ATOM 0 HG12 VAL A 39 -0.226 0.264 4.582 1.00 43.20 H new ATOM 0 HG13 VAL A 39 0.607 -1.224 4.073 1.00 43.20 H new ATOM 0 HG21 VAL A 39 3.441 -0.036 4.340 1.00 40.12 H new ATOM 0 HG22 VAL A 39 2.926 -0.997 2.933 1.00 40.12 H new ATOM 0 HG23 VAL A 39 3.587 0.639 2.700 1.00 40.12 H new ATOM 637 N ALA A 40 -1.509 0.683 2.107 1.00 31.12 N ATOM 638 CA ALA A 40 -2.820 1.254 2.194 1.00 61.21 C ATOM 639 C ALA A 40 -3.710 0.367 2.980 1.00 72.12 C ATOM 640 O ALA A 40 -3.560 -0.848 2.965 1.00 51.02 O ATOM 641 CB ALA A 40 -3.397 1.437 0.823 1.00 2.45 C ATOM 0 H ALA A 40 -1.499 -0.324 1.944 1.00 31.12 H new ATOM 0 HA ALA A 40 -2.742 2.223 2.687 1.00 61.21 H new ATOM 0 HB1 ALA A 40 -4.393 1.872 0.903 1.00 2.45 H new ATOM 0 HB2 ALA A 40 -2.756 2.102 0.244 1.00 2.45 H new ATOM 0 HB3 ALA A 40 -3.462 0.470 0.323 1.00 2.45 H new ATOM 647 N ARG A 41 -4.624 0.952 3.678 1.00 40.44 N ATOM 648 CA ARG A 41 -5.568 0.172 4.399 1.00 73.52 C ATOM 649 C ARG A 41 -6.877 0.297 3.695 1.00 5.33 C ATOM 650 O ARG A 41 -7.157 1.333 3.122 1.00 24.32 O ATOM 651 CB ARG A 41 -5.670 0.590 5.883 1.00 74.34 C ATOM 652 CG ARG A 41 -6.430 -0.425 6.715 1.00 14.44 C ATOM 653 CD ARG A 41 -6.163 -0.314 8.209 1.00 11.23 C ATOM 654 NE ARG A 41 -6.587 0.946 8.828 1.00 2.23 N ATOM 655 CZ ARG A 41 -6.958 1.040 10.121 1.00 34.24 C ATOM 656 NH1 ARG A 41 -7.012 -0.054 10.877 1.00 22.31 N ATOM 657 NH2 ARG A 41 -7.266 2.214 10.654 1.00 23.05 N ATOM 0 H ARG A 41 -4.736 1.962 3.764 1.00 40.44 H new ATOM 0 HA ARG A 41 -5.246 -0.869 4.421 1.00 73.52 H new ATOM 0 HB2 ARG A 41 -4.668 0.715 6.293 1.00 74.34 H new ATOM 0 HB3 ARG A 41 -6.166 1.558 5.952 1.00 74.34 H new ATOM 0 HG2 ARG A 41 -7.498 -0.302 6.536 1.00 14.44 H new ATOM 0 HG3 ARG A 41 -6.164 -1.428 6.381 1.00 14.44 H new ATOM 0 HD2 ARG A 41 -6.669 -1.137 8.714 1.00 11.23 H new ATOM 0 HD3 ARG A 41 -5.094 -0.443 8.381 1.00 11.23 H new ATOM 0 HE ARG A 41 -6.602 1.789 8.255 1.00 2.23 H new ATOM 0 HH11 ARG A 41 -6.773 -0.962 10.478 1.00 22.31 H new ATOM 0 HH12 ARG A 41 -7.292 0.015 11.855 1.00 22.31 H new ATOM 0 HH21 ARG A 41 -7.224 3.059 10.085 1.00 23.05 H new ATOM 0 HH22 ARG A 41 -7.545 2.272 11.633 1.00 23.05 H new ATOM 671 N LEU A 42 -7.634 -0.744 3.693 1.00 14.41 N ATOM 672 CA LEU A 42 -8.917 -0.762 3.044 1.00 72.02 C ATOM 673 C LEU A 42 -9.974 -0.279 4.028 1.00 3.14 C ATOM 674 O LEU A 42 -9.794 -0.410 5.226 1.00 34.01 O ATOM 675 CB LEU A 42 -9.218 -2.198 2.588 1.00 51.05 C ATOM 676 CG LEU A 42 -8.154 -2.849 1.685 1.00 50.13 C ATOM 677 CD1 LEU A 42 -8.540 -4.263 1.309 1.00 0.12 C ATOM 678 CD2 LEU A 42 -7.890 -2.016 0.443 1.00 4.34 C ATOM 0 H LEU A 42 -7.385 -1.623 4.146 1.00 14.41 H new ATOM 0 HA LEU A 42 -8.919 -0.105 2.174 1.00 72.02 H new ATOM 0 HB2 LEU A 42 -9.347 -2.821 3.473 1.00 51.05 H new ATOM 0 HB3 LEU A 42 -10.169 -2.199 2.056 1.00 51.05 H new ATOM 0 HG LEU A 42 -7.229 -2.893 2.260 1.00 50.13 H new ATOM 0 HD11 LEU A 42 -7.768 -4.694 0.671 1.00 0.12 H new ATOM 0 HD12 LEU A 42 -8.642 -4.865 2.212 1.00 0.12 H new ATOM 0 HD13 LEU A 42 -9.489 -4.251 0.772 1.00 0.12 H new ATOM 0 HD21 LEU A 42 -7.134 -2.506 -0.170 1.00 4.34 H new ATOM 0 HD22 LEU A 42 -8.812 -1.915 -0.130 1.00 4.34 H new ATOM 0 HD23 LEU A 42 -7.534 -1.028 0.736 1.00 4.34 H new ATOM 690 N LYS A 43 -11.034 0.310 3.539 1.00 74.22 N ATOM 691 CA LYS A 43 -12.107 0.757 4.386 1.00 45.51 C ATOM 692 C LYS A 43 -13.088 -0.366 4.678 1.00 10.40 C ATOM 693 O LYS A 43 -13.433 -0.614 5.825 1.00 4.34 O ATOM 694 CB LYS A 43 -12.855 1.917 3.734 1.00 35.53 C ATOM 695 CG LYS A 43 -12.016 3.161 3.522 1.00 1.14 C ATOM 696 CD LYS A 43 -12.821 4.289 2.904 1.00 71.24 C ATOM 697 CE LYS A 43 -14.018 4.634 3.768 1.00 21.55 C ATOM 698 NZ LYS A 43 -14.755 5.811 3.272 1.00 72.31 N ATOM 0 H LYS A 43 -11.177 0.493 2.546 1.00 74.22 H new ATOM 0 HA LYS A 43 -11.663 1.087 5.325 1.00 45.51 H new ATOM 0 HB2 LYS A 43 -13.244 1.587 2.771 1.00 35.53 H new ATOM 0 HB3 LYS A 43 -13.714 2.174 4.354 1.00 35.53 H new ATOM 0 HG2 LYS A 43 -11.606 3.489 4.477 1.00 1.14 H new ATOM 0 HG3 LYS A 43 -11.170 2.923 2.877 1.00 1.14 H new ATOM 0 HD2 LYS A 43 -12.189 5.169 2.783 1.00 71.24 H new ATOM 0 HD3 LYS A 43 -13.157 3.999 1.909 1.00 71.24 H new ATOM 0 HE2 LYS A 43 -14.692 3.778 3.807 1.00 21.55 H new ATOM 0 HE3 LYS A 43 -13.683 4.823 4.788 1.00 21.55 H new ATOM 0 HZ1 LYS A 43 -15.563 6.004 3.898 1.00 72.31 H new ATOM 0 HZ2 LYS A 43 -14.123 6.636 3.259 1.00 72.31 H new ATOM 0 HZ3 LYS A 43 -15.100 5.624 2.309 1.00 72.31 H new ATOM 712 N ASN A 44 -13.512 -1.062 3.636 1.00 74.44 N ATOM 713 CA ASN A 44 -14.554 -2.080 3.791 1.00 74.24 C ATOM 714 C ASN A 44 -14.014 -3.365 4.413 1.00 4.42 C ATOM 715 O ASN A 44 -14.680 -3.991 5.235 1.00 33.02 O ATOM 716 CB ASN A 44 -15.185 -2.391 2.431 1.00 24.12 C ATOM 717 CG ASN A 44 -16.322 -3.390 2.514 1.00 30.45 C ATOM 718 OD1 ASN A 44 -16.109 -4.598 2.424 1.00 55.12 O ATOM 719 ND2 ASN A 44 -17.532 -2.896 2.666 1.00 13.33 N ATOM 0 H ASN A 44 -13.161 -0.948 2.685 1.00 74.44 H new ATOM 0 HA ASN A 44 -15.307 -1.676 4.468 1.00 74.24 H new ATOM 0 HB2 ASN A 44 -15.555 -1.466 1.989 1.00 24.12 H new ATOM 0 HB3 ASN A 44 -14.417 -2.779 1.762 1.00 24.12 H new ATOM 0 HD21 ASN A 44 -18.336 -3.522 2.713 1.00 13.33 H new ATOM 0 HD22 ASN A 44 -17.666 -1.887 2.737 1.00 13.33 H new ATOM 726 N ASN A 45 -12.821 -3.755 4.031 1.00 10.51 N ATOM 727 CA ASN A 45 -12.212 -4.963 4.592 1.00 54.23 C ATOM 728 C ASN A 45 -11.294 -4.606 5.754 1.00 2.33 C ATOM 729 O ASN A 45 -11.038 -5.411 6.617 1.00 25.22 O ATOM 730 CB ASN A 45 -11.487 -5.769 3.488 1.00 10.12 C ATOM 731 CG ASN A 45 -10.849 -7.077 3.949 1.00 51.32 C ATOM 732 OD1 ASN A 45 -11.281 -7.703 4.917 1.00 62.42 O ATOM 733 ND2 ASN A 45 -9.847 -7.514 3.222 1.00 51.51 N ATOM 0 H ASN A 45 -12.249 -3.267 3.342 1.00 10.51 H new ATOM 0 HA ASN A 45 -12.996 -5.607 4.991 1.00 54.23 H new ATOM 0 HB2 ASN A 45 -12.201 -5.992 2.695 1.00 10.12 H new ATOM 0 HB3 ASN A 45 -10.712 -5.140 3.051 1.00 10.12 H new ATOM 0 HD21 ASN A 45 -9.399 -8.401 3.452 1.00 51.51 H new ATOM 0 HD22 ASN A 45 -9.517 -6.967 2.427 1.00 51.51 H new ATOM 740 N ASN A 46 -10.805 -3.367 5.745 1.00 62.11 N ATOM 741 CA ASN A 46 -9.937 -2.799 6.817 1.00 61.44 C ATOM 742 C ASN A 46 -8.552 -3.483 6.868 1.00 52.10 C ATOM 743 O ASN A 46 -7.741 -3.207 7.745 1.00 73.10 O ATOM 744 CB ASN A 46 -10.686 -2.795 8.192 1.00 23.51 C ATOM 745 CG ASN A 46 -10.012 -1.971 9.302 1.00 51.34 C ATOM 746 OD1 ASN A 46 -10.243 -0.762 9.415 1.00 44.52 O ATOM 747 ND2 ASN A 46 -9.239 -2.610 10.147 1.00 22.32 N ATOM 0 H ASN A 46 -10.993 -2.707 4.990 1.00 62.11 H new ATOM 0 HA ASN A 46 -9.729 -1.757 6.573 1.00 61.44 H new ATOM 0 HB2 ASN A 46 -11.694 -2.411 8.037 1.00 23.51 H new ATOM 0 HB3 ASN A 46 -10.787 -3.824 8.536 1.00 23.51 H new ATOM 0 HD21 ASN A 46 -8.809 -2.109 10.924 1.00 22.32 H new ATOM 0 HD22 ASN A 46 -9.068 -3.608 10.027 1.00 22.32 H new ATOM 754 N ARG A 47 -8.280 -4.368 5.908 1.00 72.35 N ATOM 755 CA ARG A 47 -6.984 -4.928 5.765 1.00 41.04 C ATOM 756 C ARG A 47 -6.022 -3.921 5.293 1.00 75.25 C ATOM 757 O ARG A 47 -6.386 -2.972 4.603 1.00 4.40 O ATOM 758 CB ARG A 47 -6.994 -6.040 4.781 1.00 73.44 C ATOM 759 CG ARG A 47 -6.950 -7.404 5.364 1.00 0.34 C ATOM 760 CD ARG A 47 -8.141 -7.774 6.214 1.00 4.53 C ATOM 761 NE ARG A 47 -8.243 -7.091 7.516 1.00 71.22 N ATOM 762 CZ ARG A 47 -9.297 -7.238 8.342 1.00 54.44 C ATOM 763 NH1 ARG A 47 -10.356 -7.940 7.946 1.00 22.44 N ATOM 764 NH2 ARG A 47 -9.299 -6.673 9.532 1.00 73.31 N ATOM 0 H ARG A 47 -8.962 -4.699 5.225 1.00 72.35 H new ATOM 0 HA ARG A 47 -6.688 -5.296 6.747 1.00 41.04 H new ATOM 0 HB2 ARG A 47 -7.892 -5.953 4.169 1.00 73.44 H new ATOM 0 HB3 ARG A 47 -6.140 -5.920 4.114 1.00 73.44 H new ATOM 0 HG2 ARG A 47 -6.863 -8.127 4.553 1.00 0.34 H new ATOM 0 HG3 ARG A 47 -6.048 -7.495 5.970 1.00 0.34 H new ATOM 0 HD2 ARG A 47 -9.047 -7.566 5.645 1.00 4.53 H new ATOM 0 HD3 ARG A 47 -8.116 -8.849 6.391 1.00 4.53 H new ATOM 0 HE ARG A 47 -7.480 -6.479 7.805 1.00 71.22 H new ATOM 0 HH11 ARG A 47 -10.368 -8.365 7.019 1.00 22.44 H new ATOM 0 HH12 ARG A 47 -11.155 -8.053 8.570 1.00 22.44 H new ATOM 0 HH21 ARG A 47 -8.498 -6.119 9.835 1.00 73.31 H new ATOM 0 HH22 ARG A 47 -10.102 -6.790 10.151 1.00 73.31 H new ATOM 778 N GLN A 48 -4.816 -4.117 5.641 1.00 0.34 N ATOM 779 CA GLN A 48 -3.798 -3.272 5.198 1.00 45.33 C ATOM 780 C GLN A 48 -2.940 -4.026 4.208 1.00 73.41 C ATOM 781 O GLN A 48 -2.335 -5.053 4.540 1.00 74.21 O ATOM 782 CB GLN A 48 -3.009 -2.724 6.367 1.00 12.45 C ATOM 783 CG GLN A 48 -2.018 -1.732 5.946 1.00 23.21 C ATOM 784 CD GLN A 48 -1.411 -0.966 7.091 1.00 61.24 C ATOM 785 OE1 GLN A 48 -1.922 0.081 7.483 1.00 53.20 O ATOM 786 NE2 GLN A 48 -0.325 -1.461 7.629 1.00 42.50 N ATOM 0 H GLN A 48 -4.508 -4.877 6.248 1.00 0.34 H new ATOM 0 HA GLN A 48 -4.218 -2.404 4.689 1.00 45.33 H new ATOM 0 HB2 GLN A 48 -3.693 -2.271 7.085 1.00 12.45 H new ATOM 0 HB3 GLN A 48 -2.506 -3.543 6.880 1.00 12.45 H new ATOM 0 HG2 GLN A 48 -1.224 -2.235 5.394 1.00 23.21 H new ATOM 0 HG3 GLN A 48 -2.488 -1.029 5.258 1.00 23.21 H new ATOM 0 HE21 GLN A 48 0.068 -2.333 7.275 1.00 42.50 H new ATOM 0 HE22 GLN A 48 0.128 -0.975 8.403 1.00 42.50 H new ATOM 795 N VAL A 49 -2.913 -3.535 3.012 1.00 34.42 N ATOM 796 CA VAL A 49 -2.241 -4.186 1.923 1.00 2.31 C ATOM 797 C VAL A 49 -1.185 -3.286 1.332 1.00 13.11 C ATOM 798 O VAL A 49 -1.121 -2.091 1.644 1.00 23.43 O ATOM 799 CB VAL A 49 -3.243 -4.607 0.802 1.00 70.43 C ATOM 800 CG1 VAL A 49 -4.222 -5.655 1.315 1.00 61.30 C ATOM 801 CG2 VAL A 49 -4.005 -3.388 0.270 1.00 61.21 C ATOM 0 H VAL A 49 -3.363 -2.656 2.755 1.00 34.42 H new ATOM 0 HA VAL A 49 -1.771 -5.083 2.327 1.00 2.31 H new ATOM 0 HB VAL A 49 -2.668 -5.042 -0.015 1.00 70.43 H new ATOM 0 HG11 VAL A 49 -4.910 -5.932 0.516 1.00 61.30 H new ATOM 0 HG12 VAL A 49 -3.672 -6.537 1.643 1.00 61.30 H new ATOM 0 HG13 VAL A 49 -4.786 -5.247 2.154 1.00 61.30 H new ATOM 0 HG21 VAL A 49 -4.698 -3.704 -0.510 1.00 61.21 H new ATOM 0 HG22 VAL A 49 -4.562 -2.924 1.084 1.00 61.21 H new ATOM 0 HG23 VAL A 49 -3.298 -2.668 -0.142 1.00 61.21 H new ATOM 811 N CYS A 50 -0.368 -3.846 0.495 1.00 50.24 N ATOM 812 CA CYS A 50 0.649 -3.091 -0.165 1.00 5.43 C ATOM 813 C CYS A 50 0.155 -2.770 -1.549 1.00 1.30 C ATOM 814 O CYS A 50 -0.555 -3.564 -2.151 1.00 44.42 O ATOM 815 CB CYS A 50 1.939 -3.895 -0.241 1.00 34.42 C ATOM 816 SG CYS A 50 2.456 -4.604 1.376 1.00 15.40 S ATOM 0 H CYS A 50 -0.388 -4.836 0.251 1.00 50.24 H new ATOM 0 HA CYS A 50 0.859 -2.175 0.387 1.00 5.43 H new ATOM 0 HB2 CYS A 50 1.812 -4.704 -0.960 1.00 34.42 H new ATOM 0 HB3 CYS A 50 2.736 -3.255 -0.620 1.00 34.42 H new ATOM 821 N ILE A 51 0.492 -1.631 -2.038 1.00 62.42 N ATOM 822 CA ILE A 51 0.072 -1.202 -3.335 1.00 20.12 C ATOM 823 C ILE A 51 1.262 -1.086 -4.257 1.00 70.34 C ATOM 824 O ILE A 51 2.348 -0.661 -3.842 1.00 51.35 O ATOM 825 CB ILE A 51 -0.687 0.147 -3.276 1.00 20.44 C ATOM 826 CG1 ILE A 51 -1.939 0.012 -2.426 1.00 12.44 C ATOM 827 CG2 ILE A 51 -1.025 0.662 -4.657 1.00 22.43 C ATOM 828 CD1 ILE A 51 -2.821 1.248 -2.451 1.00 13.12 C ATOM 0 H ILE A 51 1.076 -0.956 -1.545 1.00 62.42 H new ATOM 0 HA ILE A 51 -0.615 -1.954 -3.724 1.00 20.12 H new ATOM 0 HB ILE A 51 -0.027 0.880 -2.812 1.00 20.44 H new ATOM 0 HG12 ILE A 51 -2.516 -0.844 -2.776 1.00 12.44 H new ATOM 0 HG13 ILE A 51 -1.649 -0.198 -1.396 1.00 12.44 H new ATOM 0 HG21 ILE A 51 -1.557 1.610 -4.572 1.00 22.43 H new ATOM 0 HG22 ILE A 51 -0.106 0.811 -5.225 1.00 22.43 H new ATOM 0 HG23 ILE A 51 -1.656 -0.063 -5.171 1.00 22.43 H new ATOM 0 HD11 ILE A 51 -3.697 1.083 -1.823 1.00 13.12 H new ATOM 0 HD12 ILE A 51 -2.260 2.103 -2.074 1.00 13.12 H new ATOM 0 HD13 ILE A 51 -3.140 1.447 -3.474 1.00 13.12 H new ATOM 840 N ASP A 52 1.057 -1.491 -5.484 1.00 41.12 N ATOM 841 CA ASP A 52 2.074 -1.437 -6.497 1.00 51.42 C ATOM 842 C ASP A 52 2.217 -0.003 -6.990 1.00 15.42 C ATOM 843 O ASP A 52 1.223 0.635 -7.372 1.00 14.04 O ATOM 844 CB ASP A 52 1.678 -2.357 -7.636 1.00 20.30 C ATOM 845 CG ASP A 52 2.731 -2.494 -8.716 1.00 2.20 C ATOM 846 OD1 ASP A 52 2.761 -1.670 -9.626 1.00 44.24 O ATOM 847 OD2 ASP A 52 3.529 -3.469 -8.675 1.00 63.01 O ATOM 0 H ASP A 52 0.168 -1.872 -5.809 1.00 41.12 H new ATOM 0 HA ASP A 52 3.032 -1.763 -6.092 1.00 51.42 H new ATOM 0 HB2 ASP A 52 1.458 -3.345 -7.231 1.00 20.30 H new ATOM 0 HB3 ASP A 52 0.758 -1.985 -8.086 1.00 20.30 H new ATOM 852 N PRO A 53 3.447 0.529 -6.997 1.00 31.13 N ATOM 853 CA PRO A 53 3.722 1.925 -7.388 1.00 3.14 C ATOM 854 C PRO A 53 3.577 2.185 -8.893 1.00 63.41 C ATOM 855 O PRO A 53 4.002 3.233 -9.395 1.00 33.01 O ATOM 856 CB PRO A 53 5.175 2.124 -6.953 1.00 21.03 C ATOM 857 CG PRO A 53 5.769 0.764 -7.035 1.00 11.40 C ATOM 858 CD PRO A 53 4.686 -0.179 -6.608 1.00 61.52 C ATOM 0 HA PRO A 53 3.011 2.612 -6.929 1.00 3.14 H new ATOM 0 HB2 PRO A 53 5.694 2.825 -7.606 1.00 21.03 H new ATOM 0 HB3 PRO A 53 5.237 2.525 -5.941 1.00 21.03 H new ATOM 0 HG2 PRO A 53 6.103 0.543 -8.049 1.00 11.40 H new ATOM 0 HG3 PRO A 53 6.641 0.678 -6.387 1.00 11.40 H new ATOM 0 HD2 PRO A 53 4.772 -1.144 -7.108 1.00 61.52 H new ATOM 0 HD3 PRO A 53 4.720 -0.372 -5.536 1.00 61.52 H new ATOM 866 N LYS A 54 2.988 1.250 -9.599 1.00 65.30 N ATOM 867 CA LYS A 54 2.783 1.383 -11.015 1.00 2.23 C ATOM 868 C LYS A 54 1.292 1.371 -11.396 1.00 54.10 C ATOM 869 O LYS A 54 0.957 1.366 -12.581 1.00 63.32 O ATOM 870 CB LYS A 54 3.588 0.327 -11.770 1.00 21.13 C ATOM 871 CG LYS A 54 5.102 0.517 -11.629 1.00 13.35 C ATOM 872 CD LYS A 54 5.892 -0.674 -12.149 1.00 62.13 C ATOM 873 CE LYS A 54 5.652 -1.898 -11.280 1.00 51.11 C ATOM 874 NZ LYS A 54 6.424 -3.076 -11.724 1.00 34.23 N ATOM 0 H LYS A 54 2.638 0.377 -9.205 1.00 65.30 H new ATOM 0 HA LYS A 54 3.153 2.363 -11.316 1.00 2.23 H new ATOM 0 HB2 LYS A 54 3.315 -0.662 -11.402 1.00 21.13 H new ATOM 0 HB3 LYS A 54 3.320 0.359 -12.826 1.00 21.13 H new ATOM 0 HG2 LYS A 54 5.404 1.413 -12.171 1.00 13.35 H new ATOM 0 HG3 LYS A 54 5.348 0.681 -10.580 1.00 13.35 H new ATOM 0 HD2 LYS A 54 5.601 -0.889 -13.177 1.00 62.13 H new ATOM 0 HD3 LYS A 54 6.955 -0.434 -12.162 1.00 62.13 H new ATOM 0 HE2 LYS A 54 5.917 -1.663 -10.249 1.00 51.11 H new ATOM 0 HE3 LYS A 54 4.590 -2.141 -11.289 1.00 51.11 H new ATOM 0 HZ1 LYS A 54 6.222 -3.880 -11.096 1.00 34.23 H new ATOM 0 HZ2 LYS A 54 6.154 -3.321 -12.698 1.00 34.23 H new ATOM 0 HZ3 LYS A 54 7.440 -2.858 -11.691 1.00 34.23 H new ATOM 888 N LEU A 55 0.395 1.385 -10.392 1.00 22.14 N ATOM 889 CA LEU A 55 -1.037 1.522 -10.656 1.00 31.14 C ATOM 890 C LEU A 55 -1.319 2.864 -11.303 1.00 32.54 C ATOM 891 O LEU A 55 -0.642 3.843 -11.001 1.00 64.43 O ATOM 892 CB LEU A 55 -1.842 1.410 -9.373 1.00 44.14 C ATOM 893 CG LEU A 55 -2.019 0.033 -8.750 1.00 2.44 C ATOM 894 CD1 LEU A 55 -2.819 0.157 -7.478 1.00 51.24 C ATOM 895 CD2 LEU A 55 -2.758 -0.872 -9.693 1.00 54.42 C ATOM 0 H LEU A 55 0.639 1.304 -9.405 1.00 22.14 H new ATOM 0 HA LEU A 55 -1.332 0.716 -11.328 1.00 31.14 H new ATOM 0 HB2 LEU A 55 -1.373 2.054 -8.629 1.00 44.14 H new ATOM 0 HB3 LEU A 55 -2.834 1.817 -9.567 1.00 44.14 H new ATOM 0 HG LEU A 55 -1.034 -0.385 -8.539 1.00 2.44 H new ATOM 0 HD11 LEU A 55 -2.946 -0.829 -7.031 1.00 51.24 H new ATOM 0 HD12 LEU A 55 -2.293 0.807 -6.779 1.00 51.24 H new ATOM 0 HD13 LEU A 55 -3.797 0.582 -7.703 1.00 51.24 H new ATOM 0 HD21 LEU A 55 -2.878 -1.854 -9.236 1.00 54.42 H new ATOM 0 HD22 LEU A 55 -3.739 -0.450 -9.909 1.00 54.42 H new ATOM 0 HD23 LEU A 55 -2.194 -0.970 -10.620 1.00 54.42 H new ATOM 907 N LYS A 56 -2.328 2.922 -12.155 1.00 54.32 N ATOM 908 CA LYS A 56 -2.630 4.140 -12.912 1.00 63.30 C ATOM 909 C LYS A 56 -3.047 5.302 -12.011 1.00 2.04 C ATOM 910 O LYS A 56 -2.514 6.410 -12.145 1.00 60.34 O ATOM 911 CB LYS A 56 -3.677 3.898 -14.002 1.00 41.50 C ATOM 912 CG LYS A 56 -3.957 5.127 -14.848 1.00 1.21 C ATOM 913 CD LYS A 56 -5.038 4.872 -15.866 1.00 64.50 C ATOM 914 CE LYS A 56 -5.289 6.107 -16.707 1.00 31.14 C ATOM 915 NZ LYS A 56 -6.377 5.904 -17.681 1.00 4.45 N ATOM 0 H LYS A 56 -2.957 2.142 -12.345 1.00 54.32 H new ATOM 0 HA LYS A 56 -1.698 4.424 -13.401 1.00 63.30 H new ATOM 0 HB2 LYS A 56 -3.338 3.089 -14.649 1.00 41.50 H new ATOM 0 HB3 LYS A 56 -4.605 3.566 -13.537 1.00 41.50 H new ATOM 0 HG2 LYS A 56 -4.254 5.953 -14.202 1.00 1.21 H new ATOM 0 HG3 LYS A 56 -3.043 5.433 -15.357 1.00 1.21 H new ATOM 0 HD2 LYS A 56 -4.749 4.041 -16.510 1.00 64.50 H new ATOM 0 HD3 LYS A 56 -5.958 4.578 -15.360 1.00 64.50 H new ATOM 0 HE2 LYS A 56 -5.538 6.944 -16.055 1.00 31.14 H new ATOM 0 HE3 LYS A 56 -4.375 6.376 -17.236 1.00 31.14 H new ATOM 0 HZ1 LYS A 56 -6.514 6.774 -18.234 1.00 4.45 H new ATOM 0 HZ2 LYS A 56 -6.129 5.122 -18.321 1.00 4.45 H new ATOM 0 HZ3 LYS A 56 -7.256 5.673 -17.176 1.00 4.45 H new ATOM 929 N TRP A 57 -3.979 5.066 -11.076 1.00 22.21 N ATOM 930 CA TRP A 57 -4.396 6.155 -10.183 1.00 73.12 C ATOM 931 C TRP A 57 -3.251 6.525 -9.249 1.00 54.31 C ATOM 932 O TRP A 57 -3.138 7.659 -8.790 1.00 12.32 O ATOM 933 CB TRP A 57 -5.707 5.852 -9.408 1.00 61.52 C ATOM 934 CG TRP A 57 -5.645 4.769 -8.365 1.00 14.22 C ATOM 935 CD1 TRP A 57 -5.830 3.434 -8.543 1.00 71.31 C ATOM 936 CD2 TRP A 57 -5.429 4.952 -6.965 1.00 53.34 C ATOM 937 NE1 TRP A 57 -5.723 2.780 -7.353 1.00 32.02 N ATOM 938 CE2 TRP A 57 -5.478 3.683 -6.369 1.00 11.14 C ATOM 939 CE3 TRP A 57 -5.190 6.068 -6.159 1.00 44.25 C ATOM 940 CZ2 TRP A 57 -5.301 3.489 -5.014 1.00 75.22 C ATOM 941 CZ3 TRP A 57 -5.017 5.880 -4.807 1.00 63.43 C ATOM 942 CH2 TRP A 57 -5.073 4.603 -4.245 1.00 4.54 C ATOM 0 H TRP A 57 -4.441 4.170 -10.921 1.00 22.21 H new ATOM 0 HA TRP A 57 -4.633 7.016 -10.809 1.00 73.12 H new ATOM 0 HB2 TRP A 57 -6.035 6.772 -8.923 1.00 61.52 H new ATOM 0 HB3 TRP A 57 -6.475 5.582 -10.133 1.00 61.52 H new ATOM 0 HD1 TRP A 57 -6.033 2.960 -9.492 1.00 71.31 H new ATOM 0 HE1 TRP A 57 -5.813 1.772 -7.222 1.00 32.02 H new ATOM 0 HE3 TRP A 57 -5.142 7.058 -6.588 1.00 44.25 H new ATOM 0 HZ2 TRP A 57 -5.340 2.502 -4.577 1.00 75.22 H new ATOM 0 HZ3 TRP A 57 -4.835 6.733 -4.171 1.00 63.43 H new ATOM 0 HH2 TRP A 57 -4.934 4.489 -3.180 1.00 4.54 H new ATOM 953 N ILE A 58 -2.392 5.554 -9.001 1.00 64.12 N ATOM 954 CA ILE A 58 -1.197 5.758 -8.225 1.00 54.40 C ATOM 955 C ILE A 58 -0.223 6.641 -8.990 1.00 2.50 C ATOM 956 O ILE A 58 0.424 7.493 -8.408 1.00 61.41 O ATOM 957 CB ILE A 58 -0.535 4.410 -7.826 1.00 21.23 C ATOM 958 CG1 ILE A 58 -1.382 3.661 -6.787 1.00 44.10 C ATOM 959 CG2 ILE A 58 0.899 4.569 -7.355 1.00 54.32 C ATOM 960 CD1 ILE A 58 -1.580 4.415 -5.478 1.00 53.04 C ATOM 0 H ILE A 58 -2.510 4.598 -9.337 1.00 64.12 H new ATOM 0 HA ILE A 58 -1.475 6.263 -7.300 1.00 54.40 H new ATOM 0 HB ILE A 58 -0.494 3.808 -8.734 1.00 21.23 H new ATOM 0 HG12 ILE A 58 -2.359 3.445 -7.220 1.00 44.10 H new ATOM 0 HG13 ILE A 58 -0.909 2.703 -6.573 1.00 44.10 H new ATOM 0 HG21 ILE A 58 1.306 3.593 -7.091 1.00 54.32 H new ATOM 0 HG22 ILE A 58 1.498 5.008 -8.153 1.00 54.32 H new ATOM 0 HG23 ILE A 58 0.925 5.221 -6.482 1.00 54.32 H new ATOM 0 HD11 ILE A 58 -2.189 3.815 -4.801 1.00 53.04 H new ATOM 0 HD12 ILE A 58 -0.610 4.608 -5.019 1.00 53.04 H new ATOM 0 HD13 ILE A 58 -2.083 5.362 -5.676 1.00 53.04 H new ATOM 972 N GLN A 59 -0.148 6.459 -10.308 1.00 51.33 N ATOM 973 CA GLN A 59 0.724 7.288 -11.122 1.00 32.34 C ATOM 974 C GLN A 59 0.299 8.709 -10.991 1.00 23.04 C ATOM 975 O GLN A 59 1.102 9.569 -10.705 1.00 20.52 O ATOM 976 CB GLN A 59 0.706 6.898 -12.602 1.00 71.32 C ATOM 977 CG GLN A 59 1.109 5.467 -12.900 1.00 61.32 C ATOM 978 CD GLN A 59 2.431 5.104 -12.285 1.00 65.34 C ATOM 979 OE1 GLN A 59 3.488 5.278 -12.885 1.00 15.24 O ATOM 980 NE2 GLN A 59 2.380 4.591 -11.093 1.00 60.21 N ATOM 0 H GLN A 59 -0.674 5.754 -10.824 1.00 51.33 H new ATOM 0 HA GLN A 59 1.742 7.142 -10.761 1.00 32.34 H new ATOM 0 HB2 GLN A 59 -0.298 7.064 -12.992 1.00 71.32 H new ATOM 0 HB3 GLN A 59 1.374 7.567 -13.145 1.00 71.32 H new ATOM 0 HG2 GLN A 59 0.340 4.791 -12.527 1.00 61.32 H new ATOM 0 HG3 GLN A 59 1.162 5.325 -13.979 1.00 61.32 H new ATOM 0 HE21 GLN A 59 1.480 4.464 -10.631 1.00 60.21 H new ATOM 0 HE22 GLN A 59 3.240 4.315 -10.619 1.00 60.21 H new ATOM 989 N GLU A 60 -0.997 8.938 -11.150 1.00 2.41 N ATOM 990 CA GLU A 60 -1.562 10.266 -11.029 1.00 32.25 C ATOM 991 C GLU A 60 -1.307 10.824 -9.626 1.00 52.01 C ATOM 992 O GLU A 60 -1.010 12.006 -9.463 1.00 43.11 O ATOM 993 CB GLU A 60 -3.061 10.241 -11.324 1.00 15.44 C ATOM 994 CG GLU A 60 -3.418 9.666 -12.690 1.00 74.11 C ATOM 995 CD GLU A 60 -4.890 9.765 -12.994 1.00 63.12 C ATOM 996 OE1 GLU A 60 -5.680 8.957 -12.485 1.00 51.45 O ATOM 997 OE2 GLU A 60 -5.287 10.682 -13.746 1.00 33.42 O ATOM 0 H GLU A 60 -1.679 8.211 -11.365 1.00 2.41 H new ATOM 0 HA GLU A 60 -1.078 10.915 -11.759 1.00 32.25 H new ATOM 0 HB2 GLU A 60 -3.562 9.655 -10.553 1.00 15.44 H new ATOM 0 HB3 GLU A 60 -3.451 11.257 -11.256 1.00 15.44 H new ATOM 0 HG2 GLU A 60 -2.856 10.194 -13.460 1.00 74.11 H new ATOM 0 HG3 GLU A 60 -3.112 8.621 -12.731 1.00 74.11 H new ATOM 1004 N TYR A 61 -1.401 9.949 -8.623 1.00 31.34 N ATOM 1005 CA TYR A 61 -1.149 10.308 -7.231 1.00 62.45 C ATOM 1006 C TYR A 61 0.298 10.814 -7.066 1.00 74.32 C ATOM 1007 O TYR A 61 0.525 11.923 -6.555 1.00 14.32 O ATOM 1008 CB TYR A 61 -1.423 9.092 -6.316 1.00 31.31 C ATOM 1009 CG TYR A 61 -1.356 9.360 -4.819 1.00 51.15 C ATOM 1010 CD1 TYR A 61 -2.440 9.917 -4.156 1.00 71.53 C ATOM 1011 CD2 TYR A 61 -0.223 9.046 -4.070 1.00 30.14 C ATOM 1012 CE1 TYR A 61 -2.402 10.156 -2.797 1.00 43.31 C ATOM 1013 CE2 TYR A 61 -0.179 9.282 -2.707 1.00 34.22 C ATOM 1014 CZ TYR A 61 -1.271 9.837 -2.077 1.00 31.42 C ATOM 1015 OH TYR A 61 -1.239 10.074 -0.711 1.00 12.31 O ATOM 0 H TYR A 61 -1.655 8.970 -8.756 1.00 31.34 H new ATOM 0 HA TYR A 61 -1.823 11.114 -6.939 1.00 62.45 H new ATOM 0 HB2 TYR A 61 -2.412 8.700 -6.552 1.00 31.31 H new ATOM 0 HB3 TYR A 61 -0.704 8.310 -6.558 1.00 31.31 H new ATOM 0 HD1 TYR A 61 -3.330 10.168 -4.714 1.00 71.53 H new ATOM 0 HD2 TYR A 61 0.635 8.611 -4.562 1.00 30.14 H new ATOM 0 HE1 TYR A 61 -3.256 10.592 -2.300 1.00 43.31 H new ATOM 0 HE2 TYR A 61 0.706 9.033 -2.141 1.00 34.22 H new ATOM 0 HH TYR A 61 -0.372 9.793 -0.350 1.00 12.31 H new ATOM 1025 N LEU A 62 1.263 10.022 -7.535 1.00 64.52 N ATOM 1026 CA LEU A 62 2.673 10.407 -7.460 1.00 42.31 C ATOM 1027 C LEU A 62 2.977 11.607 -8.343 1.00 62.35 C ATOM 1028 O LEU A 62 3.794 12.475 -7.981 1.00 52.11 O ATOM 1029 CB LEU A 62 3.635 9.240 -7.778 1.00 41.04 C ATOM 1030 CG LEU A 62 3.860 8.179 -6.670 1.00 45.14 C ATOM 1031 CD1 LEU A 62 2.606 7.432 -6.308 1.00 35.42 C ATOM 1032 CD2 LEU A 62 4.954 7.225 -7.073 1.00 11.51 C ATOM 0 H LEU A 62 1.095 9.114 -7.969 1.00 64.52 H new ATOM 0 HA LEU A 62 2.848 10.691 -6.422 1.00 42.31 H new ATOM 0 HB2 LEU A 62 3.261 8.727 -8.664 1.00 41.04 H new ATOM 0 HB3 LEU A 62 4.604 9.664 -8.040 1.00 41.04 H new ATOM 0 HG LEU A 62 4.166 8.718 -5.773 1.00 45.14 H new ATOM 0 HD11 LEU A 62 2.828 6.704 -5.528 1.00 35.42 H new ATOM 0 HD12 LEU A 62 1.856 8.135 -5.945 1.00 35.42 H new ATOM 0 HD13 LEU A 62 2.224 6.915 -7.188 1.00 35.42 H new ATOM 0 HD21 LEU A 62 5.101 6.486 -6.285 1.00 11.51 H new ATOM 0 HD22 LEU A 62 4.674 6.720 -7.997 1.00 11.51 H new ATOM 0 HD23 LEU A 62 5.880 7.778 -7.228 1.00 11.51 H new ATOM 1044 N GLU A 63 2.325 11.668 -9.492 1.00 51.25 N ATOM 1045 CA GLU A 63 2.485 12.779 -10.408 1.00 73.11 C ATOM 1046 C GLU A 63 2.049 14.077 -9.803 1.00 73.13 C ATOM 1047 O GLU A 63 2.795 15.049 -9.840 1.00 11.13 O ATOM 1048 CB GLU A 63 1.751 12.555 -11.724 1.00 71.54 C ATOM 1049 CG GLU A 63 2.389 11.521 -12.612 1.00 63.14 C ATOM 1050 CD GLU A 63 3.794 11.899 -12.964 1.00 1.03 C ATOM 1051 OE1 GLU A 63 3.981 12.879 -13.714 1.00 11.12 O ATOM 1052 OE2 GLU A 63 4.737 11.253 -12.469 1.00 73.04 O ATOM 0 H GLU A 63 1.674 10.952 -9.813 1.00 51.25 H new ATOM 0 HA GLU A 63 3.553 12.836 -10.617 1.00 73.11 H new ATOM 0 HB2 GLU A 63 0.726 12.252 -11.510 1.00 71.54 H new ATOM 0 HB3 GLU A 63 1.698 13.500 -12.264 1.00 71.54 H new ATOM 0 HG2 GLU A 63 2.385 10.554 -12.109 1.00 63.14 H new ATOM 0 HG3 GLU A 63 1.801 11.408 -13.523 1.00 63.14 H new ATOM 1059 N LYS A 64 0.862 14.099 -9.226 1.00 11.25 N ATOM 1060 CA LYS A 64 0.350 15.320 -8.663 1.00 23.42 C ATOM 1061 C LYS A 64 1.100 15.704 -7.405 1.00 34.21 C ATOM 1062 O LYS A 64 1.310 16.878 -7.147 1.00 75.20 O ATOM 1063 CB LYS A 64 -1.150 15.256 -8.428 1.00 72.30 C ATOM 1064 CG LYS A 64 -1.603 14.302 -7.371 1.00 32.14 C ATOM 1065 CD LYS A 64 -3.091 14.327 -7.280 1.00 74.43 C ATOM 1066 CE LYS A 64 -3.589 13.429 -6.190 1.00 12.32 C ATOM 1067 NZ LYS A 64 -3.130 13.874 -4.855 1.00 13.12 N ATOM 0 H LYS A 64 0.245 13.291 -9.138 1.00 11.25 H new ATOM 0 HA LYS A 64 0.518 16.108 -9.398 1.00 23.42 H new ATOM 0 HB2 LYS A 64 -1.500 16.254 -8.164 1.00 72.30 H new ATOM 0 HB3 LYS A 64 -1.634 14.986 -9.366 1.00 72.30 H new ATOM 0 HG2 LYS A 64 -1.260 13.294 -7.605 1.00 32.14 H new ATOM 0 HG3 LYS A 64 -1.165 14.573 -6.410 1.00 32.14 H new ATOM 0 HD2 LYS A 64 -3.428 15.347 -7.095 1.00 74.43 H new ATOM 0 HD3 LYS A 64 -3.520 14.017 -8.233 1.00 74.43 H new ATOM 0 HE2 LYS A 64 -4.679 13.404 -6.210 1.00 12.32 H new ATOM 0 HE3 LYS A 64 -3.244 12.411 -6.372 1.00 12.32 H new ATOM 0 HZ1 LYS A 64 -3.939 13.904 -4.202 1.00 13.12 H new ATOM 0 HZ2 LYS A 64 -2.418 13.208 -4.493 1.00 13.12 H new ATOM 0 HZ3 LYS A 64 -2.711 14.823 -4.931 1.00 13.12 H new ATOM 1081 N ALA A 65 1.537 14.701 -6.640 1.00 40.44 N ATOM 1082 CA ALA A 65 2.303 14.950 -5.429 1.00 52.45 C ATOM 1083 C ALA A 65 3.633 15.621 -5.756 1.00 12.15 C ATOM 1084 O ALA A 65 4.053 16.557 -5.069 1.00 43.15 O ATOM 1085 CB ALA A 65 2.540 13.652 -4.664 1.00 73.00 C ATOM 0 H ALA A 65 1.372 13.715 -6.841 1.00 40.44 H new ATOM 0 HA ALA A 65 1.724 15.624 -4.798 1.00 52.45 H new ATOM 0 HB1 ALA A 65 3.115 13.861 -3.762 1.00 73.00 H new ATOM 0 HB2 ALA A 65 1.582 13.211 -4.390 1.00 73.00 H new ATOM 0 HB3 ALA A 65 3.093 12.955 -5.293 1.00 73.00 H new ATOM 1091 N LEU A 66 4.273 15.157 -6.817 1.00 31.01 N ATOM 1092 CA LEU A 66 5.543 15.683 -7.234 1.00 30.03 C ATOM 1093 C LEU A 66 5.367 17.035 -7.940 1.00 12.53 C ATOM 1094 O LEU A 66 6.213 17.927 -7.815 1.00 32.41 O ATOM 1095 CB LEU A 66 6.223 14.678 -8.162 1.00 11.00 C ATOM 1096 CG LEU A 66 7.604 15.053 -8.670 1.00 3.21 C ATOM 1097 CD1 LEU A 66 8.595 15.183 -7.517 1.00 22.53 C ATOM 1098 CD2 LEU A 66 8.095 14.048 -9.697 1.00 13.22 C ATOM 0 H LEU A 66 3.918 14.405 -7.407 1.00 31.01 H new ATOM 0 HA LEU A 66 6.168 15.845 -6.356 1.00 30.03 H new ATOM 0 HB2 LEU A 66 6.299 13.726 -7.637 1.00 11.00 H new ATOM 0 HB3 LEU A 66 5.575 14.516 -9.023 1.00 11.00 H new ATOM 0 HG LEU A 66 7.529 16.025 -9.158 1.00 3.21 H new ATOM 0 HD11 LEU A 66 9.576 15.452 -7.909 1.00 22.53 H new ATOM 0 HD12 LEU A 66 8.254 15.957 -6.830 1.00 22.53 H new ATOM 0 HD13 LEU A 66 8.664 14.233 -6.988 1.00 22.53 H new ATOM 0 HD21 LEU A 66 9.086 14.339 -10.046 1.00 13.22 H new ATOM 0 HD22 LEU A 66 8.146 13.059 -9.242 1.00 13.22 H new ATOM 0 HD23 LEU A 66 7.406 14.024 -10.541 1.00 13.22 H new