USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 511 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 -150:sc= 0.0259 USER MOD Set 1.2: A 37 GLN : amide:sc= -2.57! C(o=-2.5!,f=-3.1!) 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= 0.882 K(o=0.88,f=-5.2!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -0.0195 (180deg=-0.23) USER MOD Single : A 30 ASN : amide:sc= -0.0506 X(o=-0.051,f=-0.11) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 34 CYS SG : rot 180:sc= -0.0707 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=-0.027) USER MOD Single : A 45 ASN :FLIP amide:sc= -1.09 F(o=-3!,f=-1.1) USER MOD Single : A 46 ASN : amide:sc= -0.0822 X(o=-0.082,f=-0.46) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.574 X(o=-0.57,f=-0.26) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 1.11 K(o=1.1,f=0.33) USER MOD Single : A 68 LYS NZ :NH3+ -170:sc= -0.0146 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 10 -4.655 -10.145 -6.412 1.00 21.44 N ATOM 150 CA PRO A 10 -3.205 -9.903 -6.270 1.00 35.01 C ATOM 151 C PRO A 10 -2.723 -10.018 -4.811 1.00 52.44 C ATOM 152 O PRO A 10 -1.564 -10.353 -4.556 1.00 43.32 O ATOM 153 CB PRO A 10 -3.040 -8.464 -6.788 1.00 50.44 C ATOM 154 CG PRO A 10 -4.152 -8.300 -7.756 1.00 54.22 C ATOM 155 CD PRO A 10 -5.308 -9.058 -7.180 1.00 22.22 C ATOM 0 HA PRO A 10 -2.612 -10.639 -6.813 1.00 35.01 H new ATOM 0 HB2 PRO A 10 -3.106 -7.738 -5.977 1.00 50.44 H new ATOM 0 HB3 PRO A 10 -2.071 -8.321 -7.266 1.00 50.44 H new ATOM 0 HG2 PRO A 10 -4.402 -7.248 -7.890 1.00 54.22 H new ATOM 0 HG3 PRO A 10 -3.878 -8.690 -8.736 1.00 54.22 H new ATOM 0 HD2 PRO A 10 -5.924 -8.427 -6.539 1.00 22.22 H new ATOM 0 HD3 PRO A 10 -5.959 -9.452 -7.960 1.00 22.22 H new ATOM 163 N CYS A 11 -3.608 -9.748 -3.867 1.00 40.22 N ATOM 164 CA CYS A 11 -3.286 -9.882 -2.463 1.00 3.33 C ATOM 165 C CYS A 11 -4.327 -10.689 -1.721 1.00 43.30 C ATOM 166 O CYS A 11 -5.529 -10.598 -1.999 1.00 24.34 O ATOM 167 CB CYS A 11 -3.097 -8.524 -1.799 1.00 32.44 C ATOM 168 SG CYS A 11 -1.629 -7.621 -2.364 1.00 40.52 S ATOM 0 H CYS A 11 -4.560 -9.433 -4.053 1.00 40.22 H new ATOM 0 HA CYS A 11 -2.341 -10.423 -2.410 1.00 3.33 H new ATOM 0 HB2 CYS A 11 -3.980 -7.914 -1.987 1.00 32.44 H new ATOM 0 HB3 CYS A 11 -3.031 -8.665 -0.720 1.00 32.44 H new ATOM 173 N ARG A 12 -3.862 -11.508 -0.811 1.00 55.21 N ATOM 174 CA ARG A 12 -4.729 -12.275 0.049 1.00 14.24 C ATOM 175 C ARG A 12 -4.724 -11.691 1.434 1.00 73.02 C ATOM 176 O ARG A 12 -5.765 -11.597 2.088 1.00 33.14 O ATOM 177 CB ARG A 12 -4.313 -13.731 0.105 1.00 24.13 C ATOM 178 CG ARG A 12 -4.498 -14.492 -1.188 1.00 61.33 C ATOM 179 CD ARG A 12 -4.081 -15.929 -1.010 1.00 51.13 C ATOM 180 NE ARG A 12 -4.828 -16.575 0.080 1.00 3.25 N ATOM 181 CZ ARG A 12 -4.364 -17.577 0.830 1.00 63.33 C ATOM 182 NH1 ARG A 12 -3.139 -18.051 0.634 1.00 23.23 N ATOM 183 NH2 ARG A 12 -5.121 -18.093 1.792 1.00 62.31 N ATOM 0 H ARG A 12 -2.868 -11.662 -0.645 1.00 55.21 H new ATOM 0 HA ARG A 12 -5.736 -12.229 -0.366 1.00 14.24 H new ATOM 0 HB2 ARG A 12 -3.264 -13.784 0.395 1.00 24.13 H new ATOM 0 HB3 ARG A 12 -4.885 -14.228 0.888 1.00 24.13 H new ATOM 0 HG2 ARG A 12 -5.541 -14.444 -1.500 1.00 61.33 H new ATOM 0 HG3 ARG A 12 -3.907 -14.029 -1.979 1.00 61.33 H new ATOM 0 HD2 ARG A 12 -4.246 -16.475 -1.939 1.00 51.13 H new ATOM 0 HD3 ARG A 12 -3.013 -15.976 -0.798 1.00 51.13 H new ATOM 0 HE ARG A 12 -5.768 -16.233 0.277 1.00 3.25 H new ATOM 0 HH11 ARG A 12 -2.547 -17.649 -0.093 1.00 23.23 H new ATOM 0 HH12 ARG A 12 -2.790 -18.817 1.210 1.00 23.23 H new ATOM 0 HH21 ARG A 12 -6.057 -17.724 1.958 1.00 62.31 H new ATOM 0 HH22 ARG A 12 -4.766 -18.859 2.365 1.00 62.31 H new ATOM 197 N PHE A 13 -3.558 -11.293 1.876 1.00 10.32 N ATOM 198 CA PHE A 13 -3.390 -10.711 3.179 1.00 52.32 C ATOM 199 C PHE A 13 -2.572 -9.445 3.063 1.00 61.22 C ATOM 200 O PHE A 13 -1.879 -9.242 2.068 1.00 3.24 O ATOM 201 CB PHE A 13 -2.726 -11.716 4.159 1.00 5.20 C ATOM 202 CG PHE A 13 -1.371 -12.239 3.717 1.00 22.10 C ATOM 203 CD1 PHE A 13 -0.204 -11.556 4.038 1.00 22.33 C ATOM 204 CD2 PHE A 13 -1.273 -13.415 2.989 1.00 72.14 C ATOM 205 CE1 PHE A 13 1.030 -12.036 3.638 1.00 55.44 C ATOM 206 CE2 PHE A 13 -0.043 -13.898 2.587 1.00 61.04 C ATOM 207 CZ PHE A 13 1.109 -13.209 2.911 1.00 4.52 C ATOM 0 H PHE A 13 -2.695 -11.365 1.337 1.00 10.32 H new ATOM 0 HA PHE A 13 -4.371 -10.464 3.585 1.00 52.32 H new ATOM 0 HB2 PHE A 13 -2.614 -11.234 5.130 1.00 5.20 H new ATOM 0 HB3 PHE A 13 -3.398 -12.563 4.299 1.00 5.20 H new ATOM 0 HD1 PHE A 13 -0.261 -10.640 4.607 1.00 22.33 H new ATOM 0 HD2 PHE A 13 -2.170 -13.960 2.733 1.00 72.14 H new ATOM 0 HE1 PHE A 13 1.930 -11.496 3.893 1.00 55.44 H new ATOM 0 HE2 PHE A 13 0.018 -14.815 2.019 1.00 61.04 H new ATOM 0 HZ PHE A 13 2.071 -13.586 2.597 1.00 4.52 H new ATOM 217 N PHE A 14 -2.660 -8.606 4.049 1.00 1.40 N ATOM 218 CA PHE A 14 -1.919 -7.368 4.070 1.00 75.51 C ATOM 219 C PHE A 14 -1.194 -7.278 5.388 1.00 62.03 C ATOM 220 O PHE A 14 -1.697 -7.753 6.412 1.00 21.21 O ATOM 221 CB PHE A 14 -2.862 -6.171 3.951 1.00 4.10 C ATOM 222 CG PHE A 14 -3.783 -6.165 2.762 1.00 75.53 C ATOM 223 CD1 PHE A 14 -3.357 -5.699 1.539 1.00 64.21 C ATOM 224 CD2 PHE A 14 -5.083 -6.623 2.883 1.00 24.10 C ATOM 225 CE1 PHE A 14 -4.202 -5.690 0.455 1.00 60.35 C ATOM 226 CE2 PHE A 14 -5.937 -6.615 1.807 1.00 25.51 C ATOM 227 CZ PHE A 14 -5.497 -6.148 0.586 1.00 2.14 C ATOM 0 H PHE A 14 -3.249 -8.755 4.869 1.00 1.40 H new ATOM 0 HA PHE A 14 -1.223 -7.352 3.231 1.00 75.51 H new ATOM 0 HB2 PHE A 14 -3.469 -6.123 4.855 1.00 4.10 H new ATOM 0 HB3 PHE A 14 -2.260 -5.263 3.922 1.00 4.10 H new ATOM 0 HD1 PHE A 14 -2.346 -5.336 1.430 1.00 64.21 H new ATOM 0 HD2 PHE A 14 -5.431 -6.992 3.836 1.00 24.10 H new ATOM 0 HE1 PHE A 14 -3.852 -5.324 -0.499 1.00 60.35 H new ATOM 0 HE2 PHE A 14 -6.950 -6.973 1.917 1.00 25.51 H new ATOM 0 HZ PHE A 14 -6.163 -6.141 -0.264 1.00 2.14 H new ATOM 237 N GLU A 15 -0.042 -6.705 5.370 1.00 53.41 N ATOM 238 CA GLU A 15 0.739 -6.527 6.548 1.00 5.21 C ATOM 239 C GLU A 15 0.353 -5.262 7.248 1.00 32.31 C ATOM 240 O GLU A 15 0.363 -4.177 6.665 1.00 14.23 O ATOM 241 CB GLU A 15 2.218 -6.492 6.215 1.00 15.35 C ATOM 242 CG GLU A 15 2.773 -7.782 5.715 1.00 54.12 C ATOM 243 CD GLU A 15 2.808 -8.846 6.780 1.00 5.42 C ATOM 244 OE1 GLU A 15 1.789 -9.530 7.008 1.00 50.13 O ATOM 245 OE2 GLU A 15 3.868 -9.018 7.412 1.00 32.13 O ATOM 0 H GLU A 15 0.393 -6.340 4.523 1.00 53.41 H new ATOM 0 HA GLU A 15 0.546 -7.374 7.207 1.00 5.21 H new ATOM 0 HB2 GLU A 15 2.389 -5.722 5.463 1.00 15.35 H new ATOM 0 HB3 GLU A 15 2.771 -6.195 7.106 1.00 15.35 H new ATOM 0 HG2 GLU A 15 2.171 -8.132 4.876 1.00 54.12 H new ATOM 0 HG3 GLU A 15 3.782 -7.618 5.337 1.00 54.12 H new ATOM 252 N SER A 16 -0.001 -5.403 8.470 1.00 71.33 N ATOM 253 CA SER A 16 -0.320 -4.285 9.306 1.00 71.44 C ATOM 254 C SER A 16 0.898 -3.964 10.179 1.00 61.55 C ATOM 255 O SER A 16 0.916 -3.007 10.948 1.00 30.23 O ATOM 256 CB SER A 16 -1.530 -4.632 10.162 1.00 74.10 C ATOM 257 OG SER A 16 -2.619 -5.041 9.341 1.00 10.12 O ATOM 0 H SER A 16 -0.082 -6.308 8.934 1.00 71.33 H new ATOM 0 HA SER A 16 -0.564 -3.409 8.705 1.00 71.44 H new ATOM 0 HB2 SER A 16 -1.273 -5.429 10.860 1.00 74.10 H new ATOM 0 HB3 SER A 16 -1.821 -3.768 10.759 1.00 74.10 H new ATOM 0 HG SER A 16 -3.389 -5.262 9.905 1.00 10.12 H new ATOM 263 N HIS A 17 1.930 -4.776 10.006 1.00 33.40 N ATOM 264 CA HIS A 17 3.178 -4.663 10.749 1.00 35.22 C ATOM 265 C HIS A 17 4.242 -3.973 9.901 1.00 61.45 C ATOM 266 O HIS A 17 5.429 -4.164 10.121 1.00 71.25 O ATOM 267 CB HIS A 17 3.692 -6.066 11.129 1.00 45.42 C ATOM 268 CG HIS A 17 2.855 -6.801 12.131 1.00 1.31 C ATOM 269 ND1 HIS A 17 1.909 -7.742 11.791 1.00 3.24 N ATOM 270 CD2 HIS A 17 2.850 -6.746 13.481 1.00 32.11 C ATOM 271 CE1 HIS A 17 1.363 -8.222 12.880 1.00 32.55 C ATOM 272 NE2 HIS A 17 1.915 -7.640 13.918 1.00 12.25 N ATOM 0 H HIS A 17 1.925 -5.544 9.335 1.00 33.40 H new ATOM 0 HA HIS A 17 2.987 -4.076 11.647 1.00 35.22 H new ATOM 0 HB2 HIS A 17 3.759 -6.669 10.223 1.00 45.42 H new ATOM 0 HB3 HIS A 17 4.703 -5.970 11.524 1.00 45.42 H new ATOM 0 HD2 HIS A 17 3.470 -6.113 14.099 1.00 32.11 H new ATOM 0 HE1 HIS A 17 0.587 -8.972 12.917 1.00 32.55 H new ATOM 0 HE2 HIS A 17 1.683 -7.825 14.894 1.00 12.25 H new ATOM 281 N VAL A 18 3.826 -3.155 8.955 1.00 22.35 N ATOM 282 CA VAL A 18 4.787 -2.529 8.055 1.00 60.22 C ATOM 283 C VAL A 18 5.316 -1.208 8.618 1.00 32.30 C ATOM 284 O VAL A 18 4.556 -0.412 9.172 1.00 60.52 O ATOM 285 CB VAL A 18 4.216 -2.296 6.633 1.00 10.02 C ATOM 286 CG1 VAL A 18 5.307 -1.805 5.683 1.00 21.31 C ATOM 287 CG2 VAL A 18 3.592 -3.555 6.092 1.00 14.03 C ATOM 0 H VAL A 18 2.851 -2.909 8.787 1.00 22.35 H new ATOM 0 HA VAL A 18 5.612 -3.236 7.973 1.00 60.22 H new ATOM 0 HB VAL A 18 3.445 -1.529 6.707 1.00 10.02 H new ATOM 0 HG11 VAL A 18 4.883 -1.649 4.691 1.00 21.31 H new ATOM 0 HG12 VAL A 18 5.717 -0.866 6.054 1.00 21.31 H new ATOM 0 HG13 VAL A 18 6.101 -2.550 5.625 1.00 21.31 H new ATOM 0 HG21 VAL A 18 3.199 -3.366 5.093 1.00 14.03 H new ATOM 0 HG22 VAL A 18 4.345 -4.342 6.043 1.00 14.03 H new ATOM 0 HG23 VAL A 18 2.780 -3.870 6.748 1.00 14.03 H new ATOM 297 N ALA A 19 6.612 -0.999 8.477 1.00 12.15 N ATOM 298 CA ALA A 19 7.265 0.214 8.913 1.00 63.05 C ATOM 299 C ALA A 19 7.647 1.071 7.698 1.00 4.44 C ATOM 300 O ALA A 19 8.146 0.550 6.697 1.00 41.50 O ATOM 301 CB ALA A 19 8.500 -0.124 9.736 1.00 32.53 C ATOM 0 H ALA A 19 7.245 -1.676 8.051 1.00 12.15 H new ATOM 0 HA ALA A 19 6.577 0.783 9.538 1.00 63.05 H new ATOM 0 HB1 ALA A 19 8.985 0.797 10.060 1.00 32.53 H new ATOM 0 HB2 ALA A 19 8.207 -0.706 10.610 1.00 32.53 H new ATOM 0 HB3 ALA A 19 9.194 -0.705 9.129 1.00 32.53 H new ATOM 307 N ARG A 20 7.419 2.371 7.792 1.00 43.05 N ATOM 308 CA ARG A 20 7.714 3.312 6.700 1.00 75.43 C ATOM 309 C ARG A 20 9.216 3.399 6.442 1.00 54.25 C ATOM 310 O ARG A 20 9.652 3.615 5.315 1.00 3.24 O ATOM 311 CB ARG A 20 7.123 4.704 7.015 1.00 62.41 C ATOM 312 CG ARG A 20 7.390 5.797 5.967 1.00 22.44 C ATOM 313 CD ARG A 20 6.869 5.408 4.594 1.00 52.31 C ATOM 314 NE ARG A 20 6.981 6.488 3.610 1.00 70.15 N ATOM 315 CZ ARG A 20 6.744 6.353 2.299 1.00 52.12 C ATOM 316 NH1 ARG A 20 6.397 5.169 1.800 1.00 31.44 N ATOM 317 NH2 ARG A 20 6.846 7.400 1.488 1.00 30.11 N ATOM 0 H ARG A 20 7.025 2.813 8.623 1.00 43.05 H new ATOM 0 HA ARG A 20 7.244 2.939 5.790 1.00 75.43 H new ATOM 0 HB2 ARG A 20 6.045 4.601 7.138 1.00 62.41 H new ATOM 0 HB3 ARG A 20 7.522 5.039 7.972 1.00 62.41 H new ATOM 0 HG2 ARG A 20 6.917 6.727 6.284 1.00 22.44 H new ATOM 0 HG3 ARG A 20 8.461 5.988 5.907 1.00 22.44 H new ATOM 0 HD2 ARG A 20 7.421 4.539 4.235 1.00 52.31 H new ATOM 0 HD3 ARG A 20 5.824 5.109 4.680 1.00 52.31 H new ATOM 0 HE ARG A 20 7.260 7.409 3.948 1.00 70.15 H new ATOM 0 HH11 ARG A 20 6.311 4.361 2.417 1.00 31.44 H new ATOM 0 HH12 ARG A 20 6.217 5.070 0.801 1.00 31.44 H new ATOM 0 HH21 ARG A 20 7.106 8.312 1.863 1.00 30.11 H new ATOM 0 HH22 ARG A 20 6.664 7.292 0.490 1.00 30.11 H new ATOM 331 N ALA A 21 9.994 3.194 7.476 1.00 15.14 N ATOM 332 CA ALA A 21 11.443 3.212 7.362 1.00 73.04 C ATOM 333 C ALA A 21 11.959 1.914 6.750 1.00 21.41 C ATOM 334 O ALA A 21 13.146 1.783 6.431 1.00 41.43 O ATOM 335 CB ALA A 21 12.073 3.435 8.724 1.00 44.24 C ATOM 0 H ALA A 21 9.649 3.010 8.418 1.00 15.14 H new ATOM 0 HA ALA A 21 11.722 4.034 6.703 1.00 73.04 H new ATOM 0 HB1 ALA A 21 13.158 3.446 8.625 1.00 44.24 H new ATOM 0 HB2 ALA A 21 11.735 4.389 9.129 1.00 44.24 H new ATOM 0 HB3 ALA A 21 11.778 2.630 9.397 1.00 44.24 H new ATOM 341 N ASN A 22 11.079 0.955 6.589 1.00 63.44 N ATOM 342 CA ASN A 22 11.474 -0.332 6.075 1.00 11.02 C ATOM 343 C ASN A 22 10.886 -0.582 4.680 1.00 70.13 C ATOM 344 O ASN A 22 11.126 -1.600 4.085 1.00 51.21 O ATOM 345 CB ASN A 22 11.089 -1.441 7.079 1.00 64.04 C ATOM 346 CG ASN A 22 11.579 -2.844 6.710 1.00 0.50 C ATOM 347 OD1 ASN A 22 12.612 -3.027 6.045 1.00 25.13 O ATOM 348 ND2 ASN A 22 10.856 -3.834 7.151 1.00 61.33 N ATOM 0 H ASN A 22 10.086 1.042 6.806 1.00 63.44 H new ATOM 0 HA ASN A 22 12.558 -0.347 5.958 1.00 11.02 H new ATOM 0 HB2 ASN A 22 11.489 -1.179 8.059 1.00 64.04 H new ATOM 0 HB3 ASN A 22 10.003 -1.464 7.173 1.00 64.04 H new ATOM 0 HD21 ASN A 22 11.133 -4.796 6.953 1.00 61.33 H new ATOM 0 HD22 ASN A 22 10.013 -3.648 7.694 1.00 61.33 H new ATOM 355 N VAL A 23 10.128 0.355 4.150 1.00 65.15 N ATOM 356 CA VAL A 23 9.603 0.173 2.803 1.00 5.20 C ATOM 357 C VAL A 23 10.569 0.753 1.743 1.00 21.51 C ATOM 358 O VAL A 23 10.933 1.938 1.786 1.00 42.40 O ATOM 359 CB VAL A 23 8.151 0.738 2.635 1.00 64.44 C ATOM 360 CG1 VAL A 23 8.076 2.222 2.939 1.00 40.43 C ATOM 361 CG2 VAL A 23 7.621 0.453 1.242 1.00 53.00 C ATOM 0 H VAL A 23 9.865 1.227 4.610 1.00 65.15 H new ATOM 0 HA VAL A 23 9.530 -0.902 2.638 1.00 5.20 H new ATOM 0 HB VAL A 23 7.522 0.225 3.363 1.00 64.44 H new ATOM 0 HG11 VAL A 23 7.051 2.569 2.809 1.00 40.43 H new ATOM 0 HG12 VAL A 23 8.391 2.399 3.967 1.00 40.43 H new ATOM 0 HG13 VAL A 23 8.732 2.766 2.259 1.00 40.43 H new ATOM 0 HG21 VAL A 23 6.612 0.854 1.148 1.00 53.00 H new ATOM 0 HG22 VAL A 23 8.269 0.924 0.503 1.00 53.00 H new ATOM 0 HG23 VAL A 23 7.601 -0.624 1.074 1.00 53.00 H new ATOM 371 N LYS A 24 11.004 -0.092 0.815 1.00 21.41 N ATOM 372 CA LYS A 24 11.922 0.335 -0.243 1.00 71.31 C ATOM 373 C LYS A 24 11.168 0.919 -1.405 1.00 11.50 C ATOM 374 O LYS A 24 11.601 1.868 -2.029 1.00 62.34 O ATOM 375 CB LYS A 24 12.772 -0.837 -0.781 1.00 51.30 C ATOM 376 CG LYS A 24 11.949 -1.978 -1.375 1.00 4.44 C ATOM 377 CD LYS A 24 12.724 -2.836 -2.344 1.00 41.25 C ATOM 378 CE LYS A 24 13.164 -2.011 -3.532 1.00 70.34 C ATOM 379 NZ LYS A 24 13.874 -2.822 -4.548 1.00 33.32 N ATOM 0 H LYS A 24 10.738 -1.076 0.771 1.00 21.41 H new ATOM 0 HA LYS A 24 12.575 1.083 0.207 1.00 71.31 H new ATOM 0 HB2 LYS A 24 13.453 -0.459 -1.543 1.00 51.30 H new ATOM 0 HB3 LYS A 24 13.386 -1.229 0.029 1.00 51.30 H new ATOM 0 HG2 LYS A 24 11.574 -2.605 -0.566 1.00 4.44 H new ATOM 0 HG3 LYS A 24 11.080 -1.562 -1.885 1.00 4.44 H new ATOM 0 HD2 LYS A 24 13.594 -3.264 -1.847 1.00 41.25 H new ATOM 0 HD3 LYS A 24 12.106 -3.669 -2.679 1.00 41.25 H new ATOM 0 HE2 LYS A 24 12.292 -1.542 -3.989 1.00 70.34 H new ATOM 0 HE3 LYS A 24 13.816 -1.207 -3.191 1.00 70.34 H new ATOM 0 HZ1 LYS A 24 14.156 -2.213 -5.343 1.00 33.32 H new ATOM 0 HZ2 LYS A 24 14.721 -3.249 -4.121 1.00 33.32 H new ATOM 0 HZ3 LYS A 24 13.244 -3.574 -4.894 1.00 33.32 H new ATOM 393 N HIS A 25 10.035 0.352 -1.666 1.00 42.31 N ATOM 394 CA HIS A 25 9.299 0.638 -2.848 1.00 13.44 C ATOM 395 C HIS A 25 7.847 0.320 -2.623 1.00 33.33 C ATOM 396 O HIS A 25 7.496 -0.818 -2.309 1.00 24.32 O ATOM 397 CB HIS A 25 9.915 -0.200 -3.979 1.00 23.13 C ATOM 398 CG HIS A 25 9.166 -0.248 -5.254 1.00 51.21 C ATOM 399 ND1 HIS A 25 8.884 0.844 -6.039 1.00 11.22 N ATOM 400 CD2 HIS A 25 8.637 -1.299 -5.867 1.00 44.52 C ATOM 401 CE1 HIS A 25 8.196 0.447 -7.090 1.00 53.04 C ATOM 402 NE2 HIS A 25 8.035 -0.859 -7.004 1.00 3.03 N ATOM 0 H HIS A 25 9.591 -0.332 -1.053 1.00 42.31 H new ATOM 0 HA HIS A 25 9.351 1.693 -3.118 1.00 13.44 H new ATOM 0 HB2 HIS A 25 10.913 0.187 -4.185 1.00 23.13 H new ATOM 0 HB3 HIS A 25 10.038 -1.221 -3.618 1.00 23.13 H new ATOM 0 HD2 HIS A 25 8.677 -2.322 -5.524 1.00 44.52 H new ATOM 0 HE1 HIS A 25 7.828 1.081 -7.884 1.00 53.04 H new ATOM 0 HE2 HIS A 25 7.541 -1.443 -7.679 1.00 3.03 H new ATOM 411 N LEU A 26 7.027 1.320 -2.767 1.00 32.40 N ATOM 412 CA LEU A 26 5.618 1.204 -2.520 1.00 24.52 C ATOM 413 C LEU A 26 4.859 1.304 -3.851 1.00 44.23 C ATOM 414 O LEU A 26 5.103 2.223 -4.646 1.00 51.32 O ATOM 415 CB LEU A 26 5.212 2.330 -1.557 1.00 63.31 C ATOM 416 CG LEU A 26 3.784 2.329 -1.031 1.00 33.41 C ATOM 417 CD1 LEU A 26 3.497 1.035 -0.323 1.00 44.44 C ATOM 418 CD2 LEU A 26 3.591 3.480 -0.069 1.00 24.55 C ATOM 0 H LEU A 26 7.321 2.251 -3.063 1.00 32.40 H new ATOM 0 HA LEU A 26 5.374 0.242 -2.069 1.00 24.52 H new ATOM 0 HB2 LEU A 26 5.885 2.298 -0.700 1.00 63.31 H new ATOM 0 HB3 LEU A 26 5.383 3.281 -2.061 1.00 63.31 H new ATOM 0 HG LEU A 26 3.099 2.439 -1.872 1.00 33.41 H new ATOM 0 HD11 LEU A 26 2.473 1.044 0.050 1.00 44.44 H new ATOM 0 HD12 LEU A 26 3.623 0.204 -1.018 1.00 44.44 H new ATOM 0 HD13 LEU A 26 4.186 0.917 0.513 1.00 44.44 H new ATOM 0 HD21 LEU A 26 2.567 3.474 0.304 1.00 24.55 H new ATOM 0 HD22 LEU A 26 4.283 3.375 0.767 1.00 24.55 H new ATOM 0 HD23 LEU A 26 3.784 4.421 -0.584 1.00 24.55 H new ATOM 430 N LYS A 27 3.973 0.363 -4.095 1.00 34.13 N ATOM 431 CA LYS A 27 3.229 0.298 -5.335 1.00 15.23 C ATOM 432 C LYS A 27 1.800 -0.125 -5.021 1.00 55.33 C ATOM 433 O LYS A 27 1.554 -1.271 -4.676 1.00 60.15 O ATOM 434 CB LYS A 27 3.907 -0.757 -6.248 1.00 64.44 C ATOM 435 CG LYS A 27 3.523 -0.748 -7.738 1.00 11.35 C ATOM 436 CD LYS A 27 2.108 -1.252 -8.012 1.00 20.33 C ATOM 437 CE LYS A 27 1.977 -2.736 -7.686 1.00 23.50 C ATOM 438 NZ LYS A 27 2.819 -3.584 -8.567 1.00 50.43 N ATOM 0 H LYS A 27 3.747 -0.382 -3.436 1.00 34.13 H new ATOM 0 HA LYS A 27 3.215 1.265 -5.837 1.00 15.23 H new ATOM 0 HB2 LYS A 27 4.986 -0.622 -6.176 1.00 64.44 H new ATOM 0 HB3 LYS A 27 3.682 -1.745 -5.847 1.00 64.44 H new ATOM 0 HG2 LYS A 27 3.618 0.268 -8.122 1.00 11.35 H new ATOM 0 HG3 LYS A 27 4.232 -1.365 -8.290 1.00 11.35 H new ATOM 0 HD2 LYS A 27 1.395 -0.682 -7.417 1.00 20.33 H new ATOM 0 HD3 LYS A 27 1.856 -1.084 -9.059 1.00 20.33 H new ATOM 0 HE2 LYS A 27 2.259 -2.903 -6.647 1.00 23.50 H new ATOM 0 HE3 LYS A 27 0.934 -3.037 -7.785 1.00 23.50 H new ATOM 0 HZ1 LYS A 27 2.526 -4.578 -8.475 1.00 50.43 H new ATOM 0 HZ2 LYS A 27 2.705 -3.279 -9.555 1.00 50.43 H new ATOM 0 HZ3 LYS A 27 3.817 -3.490 -8.289 1.00 50.43 H new ATOM 452 N ILE A 28 0.877 0.772 -5.113 1.00 33.01 N ATOM 453 CA ILE A 28 -0.496 0.413 -4.815 1.00 51.25 C ATOM 454 C ILE A 28 -1.235 -0.038 -6.093 1.00 3.33 C ATOM 455 O ILE A 28 -1.165 0.622 -7.135 1.00 31.01 O ATOM 456 CB ILE A 28 -1.278 1.539 -4.082 1.00 65.41 C ATOM 457 CG1 ILE A 28 -0.497 2.001 -2.844 1.00 13.41 C ATOM 458 CG2 ILE A 28 -2.633 1.004 -3.639 1.00 73.41 C ATOM 459 CD1 ILE A 28 -1.186 3.075 -2.018 1.00 31.34 C ATOM 0 H ILE A 28 1.028 1.743 -5.385 1.00 33.01 H new ATOM 0 HA ILE A 28 -0.453 -0.426 -4.121 1.00 51.25 H new ATOM 0 HB ILE A 28 -1.410 2.381 -4.762 1.00 65.41 H new ATOM 0 HG12 ILE A 28 -0.310 1.137 -2.207 1.00 13.41 H new ATOM 0 HG13 ILE A 28 0.475 2.377 -3.164 1.00 13.41 H new ATOM 0 HG21 ILE A 28 -3.184 1.791 -3.124 1.00 73.41 H new ATOM 0 HG22 ILE A 28 -3.198 0.676 -4.512 1.00 73.41 H new ATOM 0 HG23 ILE A 28 -2.488 0.161 -2.963 1.00 73.41 H new ATOM 0 HD11 ILE A 28 -0.559 3.337 -1.166 1.00 31.34 H new ATOM 0 HD12 ILE A 28 -1.348 3.959 -2.634 1.00 31.34 H new ATOM 0 HD13 ILE A 28 -2.145 2.700 -1.661 1.00 31.34 H new ATOM 471 N LEU A 29 -1.892 -1.173 -6.002 1.00 35.41 N ATOM 472 CA LEU A 29 -2.625 -1.783 -7.090 1.00 21.53 C ATOM 473 C LEU A 29 -4.125 -1.829 -6.780 1.00 24.34 C ATOM 474 O LEU A 29 -4.573 -2.574 -5.908 1.00 21.10 O ATOM 475 CB LEU A 29 -2.079 -3.199 -7.341 1.00 22.51 C ATOM 476 CG LEU A 29 -2.779 -4.045 -8.413 1.00 23.02 C ATOM 477 CD1 LEU A 29 -2.804 -3.328 -9.755 1.00 52.41 C ATOM 478 CD2 LEU A 29 -2.065 -5.373 -8.554 1.00 24.12 C ATOM 0 H LEU A 29 -1.932 -1.715 -5.139 1.00 35.41 H new ATOM 0 HA LEU A 29 -2.492 -1.182 -7.989 1.00 21.53 H new ATOM 0 HB2 LEU A 29 -1.028 -3.111 -7.614 1.00 22.51 H new ATOM 0 HB3 LEU A 29 -2.119 -3.747 -6.400 1.00 22.51 H new ATOM 0 HG LEU A 29 -3.810 -4.210 -8.100 1.00 23.02 H new ATOM 0 HD11 LEU A 29 -3.307 -3.954 -10.493 1.00 52.41 H new ATOM 0 HD12 LEU A 29 -3.341 -2.385 -9.654 1.00 52.41 H new ATOM 0 HD13 LEU A 29 -1.783 -3.131 -10.082 1.00 52.41 H new ATOM 0 HD21 LEU A 29 -2.562 -5.974 -9.315 1.00 24.12 H new ATOM 0 HD22 LEU A 29 -1.029 -5.200 -8.847 1.00 24.12 H new ATOM 0 HD23 LEU A 29 -2.089 -5.902 -7.601 1.00 24.12 H new ATOM 490 N ASN A 30 -4.887 -1.043 -7.479 1.00 33.01 N ATOM 491 CA ASN A 30 -6.325 -1.030 -7.282 1.00 23.05 C ATOM 492 C ASN A 30 -6.997 -2.039 -8.195 1.00 10.42 C ATOM 493 O ASN A 30 -6.775 -2.052 -9.409 1.00 34.40 O ATOM 494 CB ASN A 30 -6.921 0.388 -7.464 1.00 54.33 C ATOM 495 CG ASN A 30 -6.576 1.039 -8.797 1.00 2.44 C ATOM 496 OD1 ASN A 30 -5.556 1.733 -8.911 1.00 60.52 O ATOM 497 ND2 ASN A 30 -7.401 0.845 -9.795 1.00 23.02 N ATOM 0 H ASN A 30 -4.548 -0.399 -8.193 1.00 33.01 H new ATOM 0 HA ASN A 30 -6.522 -1.322 -6.250 1.00 23.05 H new ATOM 0 HB2 ASN A 30 -8.005 0.330 -7.370 1.00 54.33 H new ATOM 0 HB3 ASN A 30 -6.565 1.027 -6.656 1.00 54.33 H new ATOM 0 HD21 ASN A 30 -7.213 1.271 -10.702 1.00 23.02 H new ATOM 0 HD22 ASN A 30 -8.232 0.267 -9.665 1.00 23.02 H new ATOM 504 N THR A 31 -7.768 -2.914 -7.615 1.00 34.15 N ATOM 505 CA THR A 31 -8.477 -3.899 -8.367 1.00 64.14 C ATOM 506 C THR A 31 -9.983 -3.788 -8.068 1.00 3.33 C ATOM 507 O THR A 31 -10.393 -3.842 -6.918 1.00 63.41 O ATOM 508 CB THR A 31 -7.966 -5.312 -8.027 1.00 15.54 C ATOM 509 OG1 THR A 31 -6.541 -5.370 -8.222 1.00 20.33 O ATOM 510 CG2 THR A 31 -8.625 -6.372 -8.902 1.00 51.34 C ATOM 0 H THR A 31 -7.920 -2.961 -6.608 1.00 34.15 H new ATOM 0 HA THR A 31 -8.308 -3.724 -9.429 1.00 64.14 H new ATOM 0 HB THR A 31 -8.219 -5.515 -6.986 1.00 15.54 H new ATOM 0 HG1 THR A 31 -6.283 -6.280 -8.477 1.00 20.33 H new ATOM 0 HG21 THR A 31 -8.240 -7.356 -8.634 1.00 51.34 H new ATOM 0 HG22 THR A 31 -9.704 -6.350 -8.749 1.00 51.34 H new ATOM 0 HG23 THR A 31 -8.403 -6.169 -9.950 1.00 51.34 H new ATOM 518 N PRO A 32 -10.805 -3.653 -9.122 1.00 61.13 N ATOM 519 CA PRO A 32 -12.285 -3.481 -9.043 1.00 65.51 C ATOM 520 C PRO A 32 -13.012 -4.431 -8.065 1.00 75.21 C ATOM 521 O PRO A 32 -14.038 -4.076 -7.481 1.00 10.14 O ATOM 522 CB PRO A 32 -12.725 -3.847 -10.462 1.00 70.10 C ATOM 523 CG PRO A 32 -11.591 -3.459 -11.333 1.00 23.11 C ATOM 524 CD PRO A 32 -10.342 -3.638 -10.521 1.00 1.03 C ATOM 0 HA PRO A 32 -12.526 -2.480 -8.684 1.00 65.51 H new ATOM 0 HB2 PRO A 32 -12.939 -4.913 -10.545 1.00 70.10 H new ATOM 0 HB3 PRO A 32 -13.635 -3.316 -10.741 1.00 70.10 H new ATOM 0 HG2 PRO A 32 -11.562 -4.079 -12.229 1.00 23.11 H new ATOM 0 HG3 PRO A 32 -11.693 -2.425 -11.663 1.00 23.11 H new ATOM 0 HD2 PRO A 32 -9.831 -4.566 -10.779 1.00 1.03 H new ATOM 0 HD3 PRO A 32 -9.636 -2.826 -10.696 1.00 1.03 H new ATOM 532 N ASN A 33 -12.457 -5.605 -7.868 1.00 32.31 N ATOM 533 CA ASN A 33 -13.146 -6.672 -7.152 1.00 5.31 C ATOM 534 C ASN A 33 -12.277 -7.204 -6.054 1.00 3.41 C ATOM 535 O ASN A 33 -12.636 -8.156 -5.362 1.00 31.21 O ATOM 536 CB ASN A 33 -13.464 -7.813 -8.126 1.00 63.23 C ATOM 537 CG ASN A 33 -14.376 -7.398 -9.269 1.00 74.31 C ATOM 538 OD1 ASN A 33 -15.258 -6.558 -9.105 1.00 4.25 O ATOM 539 ND2 ASN A 33 -14.136 -7.939 -10.434 1.00 50.43 N ATOM 0 H ASN A 33 -11.523 -5.853 -8.194 1.00 32.31 H new ATOM 0 HA ASN A 33 -14.065 -6.272 -6.724 1.00 5.31 H new ATOM 0 HB2 ASN A 33 -12.532 -8.199 -8.538 1.00 63.23 H new ATOM 0 HB3 ASN A 33 -13.932 -8.630 -7.576 1.00 63.23 H new ATOM 0 HD21 ASN A 33 -14.690 -7.667 -11.246 1.00 50.43 H new ATOM 0 HD22 ASN A 33 -13.395 -8.633 -10.531 1.00 50.43 H new ATOM 546 N CYS A 34 -11.135 -6.597 -5.886 1.00 40.14 N ATOM 547 CA CYS A 34 -10.198 -7.043 -4.905 1.00 43.35 C ATOM 548 C CYS A 34 -9.668 -5.887 -4.116 1.00 31.22 C ATOM 549 O CYS A 34 -8.693 -6.022 -3.392 1.00 34.02 O ATOM 550 CB CYS A 34 -9.083 -7.824 -5.559 1.00 30.43 C ATOM 551 SG CYS A 34 -9.635 -9.354 -6.384 1.00 2.21 S ATOM 0 H CYS A 34 -10.833 -5.785 -6.424 1.00 40.14 H new ATOM 0 HA CYS A 34 -10.710 -7.709 -4.210 1.00 43.35 H new ATOM 0 HB2 CYS A 34 -8.588 -7.187 -6.292 1.00 30.43 H new ATOM 0 HB3 CYS A 34 -8.340 -8.078 -4.804 1.00 30.43 H new ATOM 0 HG CYS A 34 -8.612 -9.953 -6.916 1.00 2.21 H new ATOM 556 N ALA A 35 -10.349 -4.746 -4.261 1.00 51.41 N ATOM 557 CA ALA A 35 -10.084 -3.541 -3.492 1.00 43.55 C ATOM 558 C ALA A 35 -8.760 -2.864 -3.828 1.00 41.42 C ATOM 559 O ALA A 35 -8.096 -3.178 -4.838 1.00 53.02 O ATOM 560 CB ALA A 35 -10.152 -3.869 -2.033 1.00 22.13 C ATOM 0 H ALA A 35 -11.112 -4.639 -4.930 1.00 51.41 H new ATOM 0 HA ALA A 35 -10.852 -2.817 -3.762 1.00 43.55 H new ATOM 0 HB1 ALA A 35 -9.954 -2.970 -1.448 1.00 22.13 H new ATOM 0 HB2 ALA A 35 -11.145 -4.248 -1.791 1.00 22.13 H new ATOM 0 HB3 ALA A 35 -9.406 -4.628 -1.795 1.00 22.13 H new ATOM 566 N LEU A 36 -8.407 -1.902 -2.991 1.00 55.45 N ATOM 567 CA LEU A 36 -7.237 -1.171 -3.094 1.00 70.44 C ATOM 568 C LEU A 36 -6.135 -1.953 -2.381 1.00 73.33 C ATOM 569 O LEU A 36 -6.044 -1.955 -1.154 1.00 34.32 O ATOM 570 CB LEU A 36 -7.471 0.173 -2.417 1.00 72.32 C ATOM 571 CG LEU A 36 -6.329 1.123 -2.444 1.00 75.43 C ATOM 572 CD1 LEU A 36 -6.041 1.587 -3.871 1.00 31.14 C ATOM 573 CD2 LEU A 36 -6.541 2.293 -1.498 1.00 34.13 C ATOM 0 H LEU A 36 -8.984 -1.626 -2.196 1.00 55.45 H new ATOM 0 HA LEU A 36 -6.944 -1.005 -4.131 1.00 70.44 H new ATOM 0 HB2 LEU A 36 -8.328 0.652 -2.891 1.00 72.32 H new ATOM 0 HB3 LEU A 36 -7.742 -0.009 -1.377 1.00 72.32 H new ATOM 0 HG LEU A 36 -5.448 0.591 -2.085 1.00 75.43 H new ATOM 0 HD11 LEU A 36 -5.201 2.282 -3.865 1.00 31.14 H new ATOM 0 HD12 LEU A 36 -5.795 0.725 -4.491 1.00 31.14 H new ATOM 0 HD13 LEU A 36 -6.921 2.086 -4.276 1.00 31.14 H new ATOM 0 HD21 LEU A 36 -5.682 2.963 -1.549 1.00 34.13 H new ATOM 0 HD22 LEU A 36 -7.442 2.835 -1.786 1.00 34.13 H new ATOM 0 HD23 LEU A 36 -6.651 1.922 -0.479 1.00 34.13 H new ATOM 585 N GLN A 37 -5.365 -2.650 -3.146 1.00 72.15 N ATOM 586 CA GLN A 37 -4.316 -3.500 -2.646 1.00 12.50 C ATOM 587 C GLN A 37 -2.988 -2.813 -2.746 1.00 22.02 C ATOM 588 O GLN A 37 -2.600 -2.367 -3.796 1.00 64.22 O ATOM 589 CB GLN A 37 -4.304 -4.770 -3.467 1.00 61.12 C ATOM 590 CG GLN A 37 -5.421 -5.745 -3.138 1.00 73.13 C ATOM 591 CD GLN A 37 -5.766 -6.634 -4.307 1.00 73.40 C ATOM 592 OE1 GLN A 37 -6.098 -7.815 -4.151 1.00 43.14 O ATOM 593 NE2 GLN A 37 -5.823 -6.041 -5.467 1.00 74.15 N ATOM 0 H GLN A 37 -5.442 -2.651 -4.163 1.00 72.15 H new ATOM 0 HA GLN A 37 -4.498 -3.729 -1.596 1.00 12.50 H new ATOM 0 HB2 GLN A 37 -4.369 -4.506 -4.522 1.00 61.12 H new ATOM 0 HB3 GLN A 37 -3.347 -5.272 -3.323 1.00 61.12 H new ATOM 0 HG2 GLN A 37 -5.124 -6.362 -2.290 1.00 73.13 H new ATOM 0 HG3 GLN A 37 -6.308 -5.189 -2.833 1.00 73.13 H new ATOM 0 HE21 GLN A 37 -5.540 -5.065 -5.555 1.00 74.15 H new ATOM 0 HE22 GLN A 37 -6.150 -6.553 -6.286 1.00 74.15 H new ATOM 602 N ILE A 38 -2.292 -2.736 -1.676 1.00 40.22 N ATOM 603 CA ILE A 38 -1.014 -2.092 -1.683 1.00 53.14 C ATOM 604 C ILE A 38 0.071 -3.152 -1.747 1.00 13.30 C ATOM 605 O ILE A 38 -0.013 -4.142 -1.058 1.00 64.22 O ATOM 606 CB ILE A 38 -0.832 -1.268 -0.409 1.00 71.33 C ATOM 607 CG1 ILE A 38 -1.948 -0.238 -0.245 1.00 23.11 C ATOM 608 CG2 ILE A 38 0.532 -0.600 -0.386 1.00 13.42 C ATOM 609 CD1 ILE A 38 -1.873 0.522 1.052 1.00 33.34 C ATOM 0 H ILE A 38 -2.579 -3.111 -0.772 1.00 40.22 H new ATOM 0 HA ILE A 38 -0.950 -1.431 -2.547 1.00 53.14 H new ATOM 0 HB ILE A 38 -0.889 -1.952 0.438 1.00 71.33 H new ATOM 0 HG12 ILE A 38 -1.906 0.468 -1.074 1.00 23.11 H new ATOM 0 HG13 ILE A 38 -2.911 -0.744 -0.306 1.00 23.11 H new ATOM 0 HG21 ILE A 38 0.637 -0.019 0.530 1.00 13.42 H new ATOM 0 HG22 ILE A 38 1.311 -1.362 -0.425 1.00 13.42 H new ATOM 0 HG23 ILE A 38 0.628 0.061 -1.247 1.00 13.42 H new ATOM 0 HD11 ILE A 38 -2.695 1.236 1.103 1.00 33.34 H new ATOM 0 HD12 ILE A 38 -1.946 -0.175 1.887 1.00 33.34 H new ATOM 0 HD13 ILE A 38 -0.924 1.056 1.107 1.00 33.34 H new ATOM 621 N VAL A 39 1.057 -2.955 -2.583 1.00 22.22 N ATOM 622 CA VAL A 39 2.179 -3.877 -2.709 1.00 24.54 C ATOM 623 C VAL A 39 3.461 -3.136 -2.388 1.00 22.13 C ATOM 624 O VAL A 39 3.724 -2.073 -2.948 1.00 41.33 O ATOM 625 CB VAL A 39 2.282 -4.445 -4.154 1.00 34.15 C ATOM 626 CG1 VAL A 39 3.478 -5.375 -4.307 1.00 11.51 C ATOM 627 CG2 VAL A 39 0.994 -5.139 -4.574 1.00 43.12 C ATOM 0 H VAL A 39 1.114 -2.148 -3.204 1.00 22.22 H new ATOM 0 HA VAL A 39 2.023 -4.706 -2.018 1.00 24.54 H new ATOM 0 HB VAL A 39 2.435 -3.597 -4.821 1.00 34.15 H new ATOM 0 HG11 VAL A 39 3.517 -5.752 -5.329 1.00 11.51 H new ATOM 0 HG12 VAL A 39 4.395 -4.828 -4.087 1.00 11.51 H new ATOM 0 HG13 VAL A 39 3.379 -6.211 -3.615 1.00 11.51 H new ATOM 0 HG21 VAL A 39 1.102 -5.523 -5.588 1.00 43.12 H new ATOM 0 HG22 VAL A 39 0.787 -5.965 -3.893 1.00 43.12 H new ATOM 0 HG23 VAL A 39 0.170 -4.427 -4.542 1.00 43.12 H new ATOM 637 N ALA A 40 4.235 -3.656 -1.492 1.00 72.24 N ATOM 638 CA ALA A 40 5.471 -3.023 -1.143 1.00 61.14 C ATOM 639 C ALA A 40 6.538 -4.020 -0.827 1.00 1.51 C ATOM 640 O ALA A 40 6.257 -5.120 -0.368 1.00 2.45 O ATOM 641 CB ALA A 40 5.274 -2.126 0.035 1.00 11.31 C ATOM 0 H ALA A 40 4.036 -4.519 -0.986 1.00 72.24 H new ATOM 0 HA ALA A 40 5.792 -2.442 -2.007 1.00 61.14 H new ATOM 0 HB1 ALA A 40 6.220 -1.650 0.292 1.00 11.31 H new ATOM 0 HB2 ALA A 40 4.537 -1.361 -0.210 1.00 11.31 H new ATOM 0 HB3 ALA A 40 4.921 -2.712 0.883 1.00 11.31 H new ATOM 647 N ARG A 41 7.750 -3.661 -1.107 1.00 60.12 N ATOM 648 CA ARG A 41 8.856 -4.422 -0.682 1.00 54.41 C ATOM 649 C ARG A 41 9.587 -3.770 0.432 1.00 71.24 C ATOM 650 O ARG A 41 9.663 -2.534 0.517 1.00 71.41 O ATOM 651 CB ARG A 41 9.763 -4.832 -1.801 1.00 34.52 C ATOM 652 CG ARG A 41 9.461 -6.216 -2.241 1.00 1.31 C ATOM 653 CD ARG A 41 10.311 -6.677 -3.351 1.00 51.04 C ATOM 654 NE ARG A 41 10.149 -5.875 -4.575 1.00 71.33 N ATOM 655 CZ ARG A 41 10.913 -6.005 -5.671 1.00 3.42 C ATOM 656 NH1 ARG A 41 11.957 -6.840 -5.668 1.00 14.32 N ATOM 657 NH2 ARG A 41 10.645 -5.295 -6.762 1.00 21.40 N ATOM 0 H ARG A 41 7.990 -2.825 -1.640 1.00 60.12 H new ATOM 0 HA ARG A 41 8.444 -5.352 -0.290 1.00 54.41 H new ATOM 0 HB2 ARG A 41 9.647 -4.145 -2.640 1.00 34.52 H new ATOM 0 HB3 ARG A 41 10.801 -4.767 -1.476 1.00 34.52 H new ATOM 0 HG2 ARG A 41 9.583 -6.893 -1.395 1.00 1.31 H new ATOM 0 HG3 ARG A 41 8.416 -6.272 -2.546 1.00 1.31 H new ATOM 0 HD2 ARG A 41 11.355 -6.645 -3.039 1.00 51.04 H new ATOM 0 HD3 ARG A 41 10.076 -7.718 -3.572 1.00 51.04 H new ATOM 0 HE ARG A 41 9.408 -5.175 -4.591 1.00 71.33 H new ATOM 0 HH11 ARG A 41 12.175 -7.381 -4.831 1.00 14.32 H new ATOM 0 HH12 ARG A 41 12.535 -6.936 -6.503 1.00 14.32 H new ATOM 0 HH21 ARG A 41 9.856 -4.648 -6.769 1.00 21.40 H new ATOM 0 HH22 ARG A 41 11.228 -5.397 -7.593 1.00 21.40 H new ATOM 671 N LEU A 42 10.084 -4.584 1.301 1.00 74.52 N ATOM 672 CA LEU A 42 10.794 -4.123 2.461 1.00 11.04 C ATOM 673 C LEU A 42 12.278 -3.962 2.155 1.00 25.25 C ATOM 674 O LEU A 42 12.797 -4.576 1.235 1.00 74.14 O ATOM 675 CB LEU A 42 10.575 -5.110 3.596 1.00 54.44 C ATOM 676 CG LEU A 42 9.087 -5.375 3.934 1.00 35.24 C ATOM 677 CD1 LEU A 42 8.938 -6.439 4.994 1.00 4.53 C ATOM 678 CD2 LEU A 42 8.390 -4.088 4.368 1.00 14.35 C ATOM 0 H LEU A 42 10.012 -5.599 1.232 1.00 74.52 H new ATOM 0 HA LEU A 42 10.415 -3.145 2.757 1.00 11.04 H new ATOM 0 HB2 LEU A 42 11.050 -6.056 3.336 1.00 54.44 H new ATOM 0 HB3 LEU A 42 11.077 -4.736 4.488 1.00 54.44 H new ATOM 0 HG LEU A 42 8.608 -5.740 3.026 1.00 35.24 H new ATOM 0 HD11 LEU A 42 7.880 -6.597 5.205 1.00 4.53 H new ATOM 0 HD12 LEU A 42 9.381 -7.370 4.640 1.00 4.53 H new ATOM 0 HD13 LEU A 42 9.445 -6.119 5.904 1.00 4.53 H new ATOM 0 HD21 LEU A 42 7.346 -4.300 4.600 1.00 14.35 H new ATOM 0 HD22 LEU A 42 8.884 -3.687 5.253 1.00 14.35 H new ATOM 0 HD23 LEU A 42 8.441 -3.357 3.561 1.00 14.35 H new ATOM 690 N LYS A 43 12.937 -3.131 2.916 1.00 32.41 N ATOM 691 CA LYS A 43 14.350 -2.875 2.755 1.00 75.41 C ATOM 692 C LYS A 43 15.160 -3.912 3.500 1.00 44.31 C ATOM 693 O LYS A 43 16.045 -4.549 2.938 1.00 44.20 O ATOM 694 CB LYS A 43 14.705 -1.489 3.309 1.00 24.33 C ATOM 695 CG LYS A 43 13.974 -0.335 2.644 1.00 72.55 C ATOM 696 CD LYS A 43 14.355 1.012 3.248 1.00 64.25 C ATOM 697 CE LYS A 43 15.835 1.295 3.067 1.00 51.54 C ATOM 698 NZ LYS A 43 16.220 2.626 3.575 1.00 13.33 N ATOM 0 H LYS A 43 12.506 -2.604 3.676 1.00 32.41 H new ATOM 0 HA LYS A 43 14.582 -2.920 1.691 1.00 75.41 H new ATOM 0 HB2 LYS A 43 14.487 -1.473 4.377 1.00 24.33 H new ATOM 0 HB3 LYS A 43 15.778 -1.333 3.200 1.00 24.33 H new ATOM 0 HG2 LYS A 43 14.200 -0.330 1.578 1.00 72.55 H new ATOM 0 HG3 LYS A 43 12.899 -0.484 2.741 1.00 72.55 H new ATOM 0 HD2 LYS A 43 13.771 1.803 2.778 1.00 64.25 H new ATOM 0 HD3 LYS A 43 14.107 1.021 4.309 1.00 64.25 H new ATOM 0 HE2 LYS A 43 16.414 0.530 3.584 1.00 51.54 H new ATOM 0 HE3 LYS A 43 16.089 1.226 2.009 1.00 51.54 H new ATOM 0 HZ1 LYS A 43 17.239 2.772 3.429 1.00 13.33 H new ATOM 0 HZ2 LYS A 43 15.688 3.360 3.064 1.00 13.33 H new ATOM 0 HZ3 LYS A 43 16.004 2.686 4.591 1.00 13.33 H new ATOM 712 N ASN A 44 14.836 -4.084 4.762 1.00 72.45 N ATOM 713 CA ASN A 44 15.584 -4.978 5.629 1.00 23.34 C ATOM 714 C ASN A 44 15.190 -6.415 5.405 1.00 30.41 C ATOM 715 O ASN A 44 16.033 -7.314 5.395 1.00 13.22 O ATOM 716 CB ASN A 44 15.371 -4.589 7.110 1.00 12.44 C ATOM 717 CG ASN A 44 16.014 -5.560 8.095 1.00 51.42 C ATOM 718 OD1 ASN A 44 15.382 -6.523 8.537 1.00 31.41 O ATOM 719 ND2 ASN A 44 17.251 -5.325 8.440 1.00 73.04 N ATOM 0 H ASN A 44 14.054 -3.614 5.217 1.00 72.45 H new ATOM 0 HA ASN A 44 16.641 -4.878 5.383 1.00 23.34 H new ATOM 0 HB2 ASN A 44 15.778 -3.592 7.277 1.00 12.44 H new ATOM 0 HB3 ASN A 44 14.301 -4.534 7.312 1.00 12.44 H new ATOM 0 HD21 ASN A 44 17.725 -5.947 9.095 1.00 73.04 H new ATOM 0 HD22 ASN A 44 17.744 -4.519 8.055 1.00 73.04 H new ATOM 726 N ASN A 45 13.922 -6.622 5.196 1.00 75.23 N ATOM 727 CA ASN A 45 13.391 -7.956 5.039 1.00 3.20 C ATOM 728 C ASN A 45 13.306 -8.350 3.556 1.00 53.52 C ATOM 729 O ASN A 45 13.261 -9.527 3.223 1.00 21.45 O ATOM 730 CB ASN A 45 12.048 -8.042 5.763 1.00 51.40 C ATOM 731 CG ASN A 45 11.436 -9.422 5.849 1.00 15.21 C ATOM 732 OD1 ASN A 45 10.137 -9.465 6.010 1.00 51.22 O flip ATOM 733 ND2 ASN A 45 12.133 -10.438 5.838 1.00 45.34 N flip ATOM 0 H ASN A 45 13.226 -5.879 5.129 1.00 75.23 H new ATOM 0 HA ASN A 45 14.065 -8.682 5.494 1.00 3.20 H new ATOM 0 HB2 ASN A 45 12.177 -7.658 6.775 1.00 51.40 H new ATOM 0 HB3 ASN A 45 11.342 -7.382 5.259 1.00 51.40 H new ATOM 0 HD21 ASN A 45 13.142 -10.363 5.710 1.00 45.34 H new ATOM 0 HD22 ASN A 45 11.701 -11.354 5.957 1.00 45.34 H new ATOM 740 N ASN A 46 13.273 -7.328 2.676 1.00 75.41 N ATOM 741 CA ASN A 46 13.291 -7.480 1.175 1.00 34.32 C ATOM 742 C ASN A 46 12.025 -8.157 0.609 1.00 4.01 C ATOM 743 O ASN A 46 11.826 -8.212 -0.605 1.00 75.21 O ATOM 744 CB ASN A 46 14.566 -8.231 0.722 1.00 71.44 C ATOM 745 CG ASN A 46 14.769 -8.264 -0.789 1.00 21.20 C ATOM 746 OD1 ASN A 46 14.400 -7.331 -1.509 1.00 74.34 O ATOM 747 ND2 ASN A 46 15.324 -9.336 -1.279 1.00 40.41 N ATOM 0 H ASN A 46 13.232 -6.354 2.975 1.00 75.41 H new ATOM 0 HA ASN A 46 13.301 -6.471 0.764 1.00 34.32 H new ATOM 0 HB2 ASN A 46 15.434 -7.761 1.184 1.00 71.44 H new ATOM 0 HB3 ASN A 46 14.522 -9.255 1.094 1.00 71.44 H new ATOM 0 HD21 ASN A 46 15.465 -9.423 -2.285 1.00 40.41 H new ATOM 0 HD22 ASN A 46 15.617 -10.089 -0.656 1.00 40.41 H new ATOM 754 N ARG A 47 11.161 -8.636 1.474 1.00 74.10 N ATOM 755 CA ARG A 47 9.990 -9.336 1.048 1.00 30.31 C ATOM 756 C ARG A 47 8.972 -8.436 0.450 1.00 62.04 C ATOM 757 O ARG A 47 8.874 -7.251 0.808 1.00 42.04 O ATOM 758 CB ARG A 47 9.387 -10.077 2.187 1.00 35.21 C ATOM 759 CG ARG A 47 10.263 -11.141 2.768 1.00 22.52 C ATOM 760 CD ARG A 47 9.522 -11.831 3.856 1.00 5.42 C ATOM 761 NE ARG A 47 10.265 -12.931 4.452 1.00 43.34 N ATOM 762 CZ ARG A 47 9.941 -13.529 5.603 1.00 65.21 C ATOM 763 NH1 ARG A 47 8.876 -13.122 6.295 1.00 33.04 N ATOM 764 NH2 ARG A 47 10.686 -14.528 6.067 1.00 24.01 N ATOM 0 H ARG A 47 11.257 -8.548 2.486 1.00 74.10 H new ATOM 0 HA ARG A 47 10.308 -10.035 0.274 1.00 30.31 H new ATOM 0 HB2 ARG A 47 9.131 -9.366 2.972 1.00 35.21 H new ATOM 0 HB3 ARG A 47 8.455 -10.533 1.854 1.00 35.21 H new ATOM 0 HG2 ARG A 47 10.552 -11.855 1.997 1.00 22.52 H new ATOM 0 HG3 ARG A 47 11.182 -10.702 3.157 1.00 22.52 H new ATOM 0 HD2 ARG A 47 9.273 -11.107 4.632 1.00 5.42 H new ATOM 0 HD3 ARG A 47 8.580 -12.210 3.460 1.00 5.42 H new ATOM 0 HE ARG A 47 11.090 -13.269 3.957 1.00 43.34 H new ATOM 0 HH11 ARG A 47 8.305 -12.352 5.947 1.00 33.04 H new ATOM 0 HH12 ARG A 47 8.632 -13.581 7.173 1.00 33.04 H new ATOM 0 HH21 ARG A 47 11.505 -14.838 5.545 1.00 24.01 H new ATOM 0 HH22 ARG A 47 10.438 -14.984 6.945 1.00 24.01 H new ATOM 778 N GLN A 48 8.221 -8.997 -0.460 1.00 60.31 N ATOM 779 CA GLN A 48 7.180 -8.309 -1.100 1.00 61.02 C ATOM 780 C GLN A 48 5.924 -8.623 -0.325 1.00 11.43 C ATOM 781 O GLN A 48 5.520 -9.792 -0.217 1.00 43.35 O ATOM 782 CB GLN A 48 7.070 -8.812 -2.539 1.00 25.32 C ATOM 783 CG GLN A 48 6.219 -7.955 -3.427 1.00 31.23 C ATOM 784 CD GLN A 48 6.046 -8.540 -4.811 1.00 31.10 C ATOM 785 OE1 GLN A 48 6.837 -8.273 -5.708 1.00 14.42 O ATOM 786 NE2 GLN A 48 5.013 -9.327 -4.996 1.00 45.30 N ATOM 0 H GLN A 48 8.334 -9.963 -0.769 1.00 60.31 H new ATOM 0 HA GLN A 48 7.350 -7.233 -1.130 1.00 61.02 H new ATOM 0 HB2 GLN A 48 8.071 -8.877 -2.967 1.00 25.32 H new ATOM 0 HB3 GLN A 48 6.661 -9.822 -2.528 1.00 25.32 H new ATOM 0 HG2 GLN A 48 5.239 -7.823 -2.968 1.00 31.23 H new ATOM 0 HG3 GLN A 48 6.668 -6.965 -3.509 1.00 31.23 H new ATOM 0 HE21 GLN A 48 4.378 -9.525 -4.223 1.00 45.30 H new ATOM 0 HE22 GLN A 48 4.845 -9.741 -5.913 1.00 45.30 H new ATOM 795 N VAL A 49 5.324 -7.624 0.216 1.00 24.24 N ATOM 796 CA VAL A 49 4.174 -7.793 1.050 1.00 22.44 C ATOM 797 C VAL A 49 3.092 -6.846 0.629 1.00 14.51 C ATOM 798 O VAL A 49 3.356 -5.839 -0.036 1.00 21.14 O ATOM 799 CB VAL A 49 4.505 -7.548 2.566 1.00 31.30 C ATOM 800 CG1 VAL A 49 5.540 -8.545 3.086 1.00 11.43 C ATOM 801 CG2 VAL A 49 4.983 -6.114 2.810 1.00 2.41 C ATOM 0 H VAL A 49 5.615 -6.654 0.095 1.00 24.24 H new ATOM 0 HA VAL A 49 3.841 -8.825 0.935 1.00 22.44 H new ATOM 0 HB VAL A 49 3.579 -7.701 3.120 1.00 31.30 H new ATOM 0 HG11 VAL A 49 5.743 -8.344 4.138 1.00 11.43 H new ATOM 0 HG12 VAL A 49 5.155 -9.559 2.978 1.00 11.43 H new ATOM 0 HG13 VAL A 49 6.462 -8.445 2.513 1.00 11.43 H new ATOM 0 HG21 VAL A 49 5.203 -5.979 3.869 1.00 2.41 H new ATOM 0 HG22 VAL A 49 5.884 -5.926 2.225 1.00 2.41 H new ATOM 0 HG23 VAL A 49 4.203 -5.414 2.510 1.00 2.41 H new ATOM 811 N CYS A 50 1.890 -7.163 0.978 1.00 34.41 N ATOM 812 CA CYS A 50 0.803 -6.291 0.705 1.00 4.32 C ATOM 813 C CYS A 50 0.588 -5.422 1.902 1.00 62.23 C ATOM 814 O CYS A 50 0.829 -5.847 3.025 1.00 25.51 O ATOM 815 CB CYS A 50 -0.452 -7.067 0.372 1.00 64.25 C ATOM 816 SG CYS A 50 -0.222 -8.217 -1.027 1.00 13.31 S ATOM 0 H CYS A 50 1.637 -8.027 1.457 1.00 34.41 H new ATOM 0 HA CYS A 50 1.037 -5.677 -0.165 1.00 4.32 H new ATOM 0 HB2 CYS A 50 -0.770 -7.629 1.250 1.00 64.25 H new ATOM 0 HB3 CYS A 50 -1.254 -6.368 0.134 1.00 64.25 H new ATOM 821 N ILE A 51 0.170 -4.224 1.685 1.00 61.40 N ATOM 822 CA ILE A 51 -0.015 -3.305 2.761 1.00 43.25 C ATOM 823 C ILE A 51 -1.464 -2.922 2.906 1.00 44.01 C ATOM 824 O ILE A 51 -2.191 -2.787 1.918 1.00 3.04 O ATOM 825 CB ILE A 51 0.867 -2.044 2.609 1.00 61.22 C ATOM 826 CG1 ILE A 51 2.321 -2.445 2.516 1.00 1.00 C ATOM 827 CG2 ILE A 51 0.661 -1.083 3.762 1.00 41.54 C ATOM 828 CD1 ILE A 51 3.282 -1.276 2.566 1.00 51.40 C ATOM 0 H ILE A 51 -0.053 -3.851 0.762 1.00 61.40 H new ATOM 0 HA ILE A 51 0.300 -3.817 3.670 1.00 43.25 H new ATOM 0 HB ILE A 51 0.573 -1.531 1.693 1.00 61.22 H new ATOM 0 HG12 ILE A 51 2.553 -3.129 3.333 1.00 1.00 H new ATOM 0 HG13 ILE A 51 2.478 -2.993 1.587 1.00 1.00 H new ATOM 0 HG21 ILE A 51 1.296 -0.208 3.624 1.00 41.54 H new ATOM 0 HG22 ILE A 51 -0.383 -0.772 3.795 1.00 41.54 H new ATOM 0 HG23 ILE A 51 0.922 -1.577 4.698 1.00 41.54 H new ATOM 0 HD11 ILE A 51 4.306 -1.643 2.494 1.00 51.40 H new ATOM 0 HD12 ILE A 51 3.079 -0.602 1.734 1.00 51.40 H new ATOM 0 HD13 ILE A 51 3.154 -0.740 3.506 1.00 51.40 H new ATOM 840 N ASP A 52 -1.878 -2.805 4.131 1.00 1.11 N ATOM 841 CA ASP A 52 -3.205 -2.397 4.472 1.00 33.23 C ATOM 842 C ASP A 52 -3.349 -0.893 4.322 1.00 41.14 C ATOM 843 O ASP A 52 -2.603 -0.123 4.934 1.00 14.42 O ATOM 844 CB ASP A 52 -3.497 -2.828 5.880 1.00 24.31 C ATOM 845 CG ASP A 52 -4.828 -2.352 6.403 1.00 2.10 C ATOM 846 OD1 ASP A 52 -4.886 -1.254 6.966 1.00 11.30 O ATOM 847 OD2 ASP A 52 -5.824 -3.085 6.290 1.00 63.01 O ATOM 0 H ASP A 52 -1.287 -2.996 4.940 1.00 1.11 H new ATOM 0 HA ASP A 52 -3.922 -2.866 3.798 1.00 33.23 H new ATOM 0 HB2 ASP A 52 -3.467 -3.916 5.930 1.00 24.31 H new ATOM 0 HB3 ASP A 52 -2.708 -2.457 6.534 1.00 24.31 H new ATOM 852 N PRO A 53 -4.312 -0.454 3.509 1.00 53.23 N ATOM 853 CA PRO A 53 -4.522 0.966 3.197 1.00 25.32 C ATOM 854 C PRO A 53 -5.108 1.790 4.349 1.00 72.11 C ATOM 855 O PRO A 53 -5.464 2.949 4.161 1.00 21.03 O ATOM 856 CB PRO A 53 -5.498 0.925 2.022 1.00 52.12 C ATOM 857 CG PRO A 53 -6.249 -0.347 2.206 1.00 23.22 C ATOM 858 CD PRO A 53 -5.278 -1.319 2.795 1.00 73.35 C ATOM 0 HA PRO A 53 -3.573 1.459 2.986 1.00 25.32 H new ATOM 0 HB2 PRO A 53 -6.167 1.786 2.031 1.00 52.12 H new ATOM 0 HB3 PRO A 53 -4.971 0.941 1.068 1.00 52.12 H new ATOM 0 HG2 PRO A 53 -7.105 -0.203 2.865 1.00 23.22 H new ATOM 0 HG3 PRO A 53 -6.637 -0.712 1.255 1.00 23.22 H new ATOM 0 HD2 PRO A 53 -5.770 -2.016 3.473 1.00 73.35 H new ATOM 0 HD3 PRO A 53 -4.789 -1.915 2.024 1.00 73.35 H new ATOM 866 N LYS A 54 -5.207 1.206 5.531 1.00 20.31 N ATOM 867 CA LYS A 54 -5.769 1.911 6.667 1.00 54.31 C ATOM 868 C LYS A 54 -4.683 2.202 7.676 1.00 73.51 C ATOM 869 O LYS A 54 -4.932 2.857 8.697 1.00 72.54 O ATOM 870 CB LYS A 54 -6.853 1.073 7.313 1.00 62.21 C ATOM 871 CG LYS A 54 -7.821 0.518 6.317 1.00 22.02 C ATOM 872 CD LYS A 54 -8.672 1.604 5.681 1.00 23.30 C ATOM 873 CE LYS A 54 -9.627 2.250 6.674 1.00 42.34 C ATOM 874 NZ LYS A 54 -10.509 3.241 6.024 1.00 21.23 N ATOM 0 H LYS A 54 -4.907 0.251 5.727 1.00 20.31 H new ATOM 0 HA LYS A 54 -6.202 2.850 6.322 1.00 54.31 H new ATOM 0 HB2 LYS A 54 -6.393 0.252 7.863 1.00 62.21 H new ATOM 0 HB3 LYS A 54 -7.393 1.681 8.039 1.00 62.21 H new ATOM 0 HG2 LYS A 54 -7.274 -0.016 5.539 1.00 22.02 H new ATOM 0 HG3 LYS A 54 -8.469 -0.209 6.808 1.00 22.02 H new ATOM 0 HD2 LYS A 54 -8.022 2.369 5.256 1.00 23.30 H new ATOM 0 HD3 LYS A 54 -9.243 1.178 4.856 1.00 23.30 H new ATOM 0 HE2 LYS A 54 -10.234 1.479 7.148 1.00 42.34 H new ATOM 0 HE3 LYS A 54 -9.055 2.736 7.464 1.00 42.34 H new ATOM 0 HZ1 LYS A 54 -11.144 3.658 6.734 1.00 21.23 H new ATOM 0 HZ2 LYS A 54 -9.931 3.991 5.593 1.00 21.23 H new ATOM 0 HZ3 LYS A 54 -11.074 2.773 5.287 1.00 21.23 H new ATOM 888 N LEU A 55 -3.486 1.682 7.403 1.00 72.20 N ATOM 889 CA LEU A 55 -2.312 1.941 8.243 1.00 73.33 C ATOM 890 C LEU A 55 -2.093 3.428 8.428 1.00 71.40 C ATOM 891 O LEU A 55 -2.266 4.207 7.496 1.00 24.30 O ATOM 892 CB LEU A 55 -1.057 1.301 7.657 1.00 45.44 C ATOM 893 CG LEU A 55 -0.862 -0.208 7.869 1.00 43.21 C ATOM 894 CD1 LEU A 55 0.346 -0.679 7.107 1.00 41.15 C ATOM 895 CD2 LEU A 55 -0.642 -0.512 9.339 1.00 73.40 C ATOM 0 H LEU A 55 -3.302 1.076 6.603 1.00 72.20 H new ATOM 0 HA LEU A 55 -2.506 1.491 9.217 1.00 73.33 H new ATOM 0 HB2 LEU A 55 -1.052 1.493 6.584 1.00 45.44 H new ATOM 0 HB3 LEU A 55 -0.191 1.814 8.077 1.00 45.44 H new ATOM 0 HG LEU A 55 -1.758 -0.719 7.515 1.00 43.21 H new ATOM 0 HD11 LEU A 55 0.479 -1.750 7.261 1.00 41.15 H new ATOM 0 HD12 LEU A 55 0.206 -0.480 6.044 1.00 41.15 H new ATOM 0 HD13 LEU A 55 1.230 -0.149 7.462 1.00 41.15 H new ATOM 0 HD21 LEU A 55 -0.506 -1.585 9.472 1.00 73.40 H new ATOM 0 HD22 LEU A 55 0.246 0.013 9.690 1.00 73.40 H new ATOM 0 HD23 LEU A 55 -1.509 -0.183 9.912 1.00 73.40 H new ATOM 907 N LYS A 56 -1.690 3.802 9.617 1.00 61.20 N ATOM 908 CA LYS A 56 -1.535 5.200 9.979 1.00 54.21 C ATOM 909 C LYS A 56 -0.473 5.879 9.144 1.00 33.34 C ATOM 910 O LYS A 56 -0.688 6.974 8.645 1.00 45.43 O ATOM 911 CB LYS A 56 -1.241 5.359 11.471 1.00 74.13 C ATOM 912 CG LYS A 56 -1.159 6.808 11.927 1.00 3.04 C ATOM 913 CD LYS A 56 -0.934 6.906 13.419 1.00 2.33 C ATOM 914 CE LYS A 56 -0.913 8.354 13.881 1.00 12.42 C ATOM 915 NZ LYS A 56 -0.755 8.468 15.345 1.00 0.53 N ATOM 0 H LYS A 56 -1.458 3.150 10.366 1.00 61.20 H new ATOM 0 HA LYS A 56 -2.484 5.693 9.769 1.00 54.21 H new ATOM 0 HB2 LYS A 56 -2.019 4.851 12.042 1.00 74.13 H new ATOM 0 HB3 LYS A 56 -0.299 4.861 11.702 1.00 74.13 H new ATOM 0 HG2 LYS A 56 -0.347 7.311 11.401 1.00 3.04 H new ATOM 0 HG3 LYS A 56 -2.080 7.327 11.662 1.00 3.04 H new ATOM 0 HD2 LYS A 56 -1.722 6.366 13.944 1.00 2.33 H new ATOM 0 HD3 LYS A 56 0.009 6.425 13.679 1.00 2.33 H new ATOM 0 HE2 LYS A 56 -0.096 8.880 13.387 1.00 12.42 H new ATOM 0 HE3 LYS A 56 -1.838 8.844 13.577 1.00 12.42 H new ATOM 0 HZ1 LYS A 56 -0.746 9.472 15.616 1.00 0.53 H new ATOM 0 HZ2 LYS A 56 -1.548 7.989 15.818 1.00 0.53 H new ATOM 0 HZ3 LYS A 56 0.140 8.023 15.633 1.00 0.53 H new ATOM 929 N TRP A 57 0.660 5.226 8.957 1.00 71.51 N ATOM 930 CA TRP A 57 1.713 5.825 8.151 1.00 52.21 C ATOM 931 C TRP A 57 1.291 5.866 6.674 1.00 3.22 C ATOM 932 O TRP A 57 1.754 6.701 5.897 1.00 14.52 O ATOM 933 CB TRP A 57 3.062 5.125 8.344 1.00 32.51 C ATOM 934 CG TRP A 57 3.136 3.719 7.846 1.00 64.22 C ATOM 935 CD1 TRP A 57 2.854 2.577 8.531 1.00 45.13 C ATOM 936 CD2 TRP A 57 3.543 3.313 6.546 1.00 74.53 C ATOM 937 NE1 TRP A 57 3.072 1.496 7.736 1.00 61.51 N ATOM 938 CE2 TRP A 57 3.495 1.921 6.509 1.00 42.32 C ATOM 939 CE3 TRP A 57 3.946 4.001 5.414 1.00 1.13 C ATOM 940 CZ2 TRP A 57 3.834 1.199 5.378 1.00 13.41 C ATOM 941 CZ3 TRP A 57 4.286 3.291 4.291 1.00 1.42 C ATOM 942 CH2 TRP A 57 4.231 1.903 4.278 1.00 31.04 C ATOM 0 H TRP A 57 0.874 4.305 9.340 1.00 71.51 H new ATOM 0 HA TRP A 57 1.856 6.850 8.493 1.00 52.21 H new ATOM 0 HB2 TRP A 57 3.831 5.711 7.840 1.00 32.51 H new ATOM 0 HB3 TRP A 57 3.304 5.128 9.407 1.00 32.51 H new ATOM 0 HD1 TRP A 57 2.509 2.536 9.553 1.00 45.13 H new ATOM 0 HE1 TRP A 57 2.941 0.523 8.012 1.00 61.51 H new ATOM 0 HE3 TRP A 57 3.992 5.080 5.415 1.00 1.13 H new ATOM 0 HZ2 TRP A 57 3.786 0.120 5.366 1.00 13.41 H new ATOM 0 HZ3 TRP A 57 4.601 3.819 3.403 1.00 1.42 H new ATOM 0 HH2 TRP A 57 4.508 1.371 3.380 1.00 31.04 H new ATOM 953 N ILE A 58 0.390 4.964 6.308 1.00 20.44 N ATOM 954 CA ILE A 58 -0.185 4.944 4.982 1.00 34.53 C ATOM 955 C ILE A 58 -1.154 6.115 4.836 1.00 51.03 C ATOM 956 O ILE A 58 -1.263 6.718 3.779 1.00 70.25 O ATOM 957 CB ILE A 58 -0.884 3.578 4.664 1.00 5.21 C ATOM 958 CG1 ILE A 58 0.146 2.458 4.498 1.00 50.22 C ATOM 959 CG2 ILE A 58 -1.738 3.671 3.432 1.00 63.32 C ATOM 960 CD1 ILE A 58 1.077 2.664 3.310 1.00 61.35 C ATOM 0 H ILE A 58 0.042 4.230 6.925 1.00 20.44 H new ATOM 0 HA ILE A 58 0.619 5.051 4.254 1.00 34.53 H new ATOM 0 HB ILE A 58 -1.527 3.342 5.512 1.00 5.21 H new ATOM 0 HG12 ILE A 58 0.741 2.384 5.408 1.00 50.22 H new ATOM 0 HG13 ILE A 58 -0.376 1.509 4.381 1.00 50.22 H new ATOM 0 HG21 ILE A 58 -2.208 2.706 3.241 1.00 63.32 H new ATOM 0 HG22 ILE A 58 -2.509 4.427 3.580 1.00 63.32 H new ATOM 0 HG23 ILE A 58 -1.118 3.948 2.579 1.00 63.32 H new ATOM 0 HD11 ILE A 58 1.781 1.834 3.251 1.00 61.35 H new ATOM 0 HD12 ILE A 58 0.491 2.708 2.392 1.00 61.35 H new ATOM 0 HD13 ILE A 58 1.626 3.597 3.435 1.00 61.35 H new ATOM 972 N GLN A 59 -1.834 6.452 5.916 1.00 4.10 N ATOM 973 CA GLN A 59 -2.697 7.617 5.927 1.00 44.21 C ATOM 974 C GLN A 59 -1.859 8.880 5.804 1.00 11.04 C ATOM 975 O GLN A 59 -2.293 9.852 5.226 1.00 4.22 O ATOM 976 CB GLN A 59 -3.598 7.660 7.170 1.00 30.34 C ATOM 977 CG GLN A 59 -4.552 6.474 7.283 1.00 71.55 C ATOM 978 CD GLN A 59 -5.459 6.332 6.068 1.00 60.44 C ATOM 979 OE1 GLN A 59 -6.557 6.892 6.019 1.00 1.31 O ATOM 980 NE2 GLN A 59 -5.013 5.588 5.090 1.00 34.12 N ATOM 0 H GLN A 59 -1.805 5.936 6.795 1.00 4.10 H new ATOM 0 HA GLN A 59 -3.364 7.551 5.068 1.00 44.21 H new ATOM 0 HB2 GLN A 59 -2.971 7.695 8.061 1.00 30.34 H new ATOM 0 HB3 GLN A 59 -4.180 8.582 7.153 1.00 30.34 H new ATOM 0 HG2 GLN A 59 -3.974 5.559 7.409 1.00 71.55 H new ATOM 0 HG3 GLN A 59 -5.165 6.590 8.177 1.00 71.55 H new ATOM 0 HE21 GLN A 59 -4.100 5.140 5.165 1.00 34.12 H new ATOM 0 HE22 GLN A 59 -5.578 5.455 4.251 1.00 34.12 H new ATOM 989 N GLU A 60 -0.654 8.851 6.364 1.00 1.42 N ATOM 990 CA GLU A 60 0.306 9.950 6.207 1.00 14.54 C ATOM 991 C GLU A 60 0.695 10.058 4.735 1.00 45.15 C ATOM 992 O GLU A 60 0.684 11.153 4.143 1.00 51.45 O ATOM 993 CB GLU A 60 1.565 9.684 7.045 1.00 44.32 C ATOM 994 CG GLU A 60 1.313 9.540 8.533 1.00 72.13 C ATOM 995 CD GLU A 60 0.723 10.776 9.132 1.00 73.01 C ATOM 996 OE1 GLU A 60 1.485 11.685 9.506 1.00 72.21 O ATOM 997 OE2 GLU A 60 -0.500 10.870 9.238 1.00 4.34 O ATOM 0 H GLU A 60 -0.313 8.077 6.934 1.00 1.42 H new ATOM 0 HA GLU A 60 -0.153 10.878 6.547 1.00 14.54 H new ATOM 0 HB2 GLU A 60 2.043 8.774 6.681 1.00 44.32 H new ATOM 0 HB3 GLU A 60 2.270 10.500 6.886 1.00 44.32 H new ATOM 0 HG2 GLU A 60 0.641 8.699 8.705 1.00 72.13 H new ATOM 0 HG3 GLU A 60 2.251 9.307 9.037 1.00 72.13 H new ATOM 1004 N TYR A 61 1.011 8.896 4.162 1.00 62.20 N ATOM 1005 CA TYR A 61 1.372 8.734 2.757 1.00 52.13 C ATOM 1006 C TYR A 61 0.288 9.290 1.842 1.00 45.53 C ATOM 1007 O TYR A 61 0.552 10.100 0.949 1.00 1.40 O ATOM 1008 CB TYR A 61 1.572 7.225 2.459 1.00 1.24 C ATOM 1009 CG TYR A 61 1.786 6.885 1.005 1.00 54.02 C ATOM 1010 CD1 TYR A 61 2.922 7.290 0.315 1.00 14.54 C ATOM 1011 CD2 TYR A 61 0.837 6.147 0.325 1.00 75.54 C ATOM 1012 CE1 TYR A 61 3.092 6.965 -1.019 1.00 14.43 C ATOM 1013 CE2 TYR A 61 0.990 5.818 -0.993 1.00 51.44 C ATOM 1014 CZ TYR A 61 2.119 6.228 -1.669 1.00 32.24 C ATOM 1015 OH TYR A 61 2.281 5.893 -2.997 1.00 24.03 O ATOM 0 H TYR A 61 1.023 8.017 4.680 1.00 62.20 H new ATOM 0 HA TYR A 61 2.293 9.286 2.568 1.00 52.13 H new ATOM 0 HB2 TYR A 61 2.429 6.868 3.030 1.00 1.24 H new ATOM 0 HB3 TYR A 61 0.699 6.680 2.819 1.00 1.24 H new ATOM 0 HD1 TYR A 61 3.681 7.865 0.826 1.00 14.54 H new ATOM 0 HD2 TYR A 61 -0.050 5.821 0.849 1.00 75.54 H new ATOM 0 HE1 TYR A 61 3.977 7.284 -1.548 1.00 14.43 H new ATOM 0 HE2 TYR A 61 0.232 5.241 -1.501 1.00 51.44 H new ATOM 0 HH TYR A 61 1.507 5.374 -3.300 1.00 24.03 H new ATOM 1025 N LEU A 62 -0.911 8.849 2.069 1.00 5.24 N ATOM 1026 CA LEU A 62 -2.032 9.232 1.275 1.00 5.24 C ATOM 1027 C LEU A 62 -2.497 10.630 1.511 1.00 54.43 C ATOM 1028 O LEU A 62 -2.943 11.266 0.589 1.00 74.34 O ATOM 1029 CB LEU A 62 -3.096 8.200 1.375 1.00 1.40 C ATOM 1030 CG LEU A 62 -2.681 6.928 0.663 1.00 51.32 C ATOM 1031 CD1 LEU A 62 -3.470 5.783 1.113 1.00 71.23 C ATOM 1032 CD2 LEU A 62 -2.809 7.088 -0.843 1.00 22.21 C ATOM 0 H LEU A 62 -1.139 8.202 2.824 1.00 5.24 H new ATOM 0 HA LEU A 62 -1.710 9.267 0.234 1.00 5.24 H new ATOM 0 HB2 LEU A 62 -3.302 7.984 2.423 1.00 1.40 H new ATOM 0 HB3 LEU A 62 -4.020 8.581 0.940 1.00 1.40 H new ATOM 0 HG LEU A 62 -1.636 6.741 0.911 1.00 51.32 H new ATOM 0 HD11 LEU A 62 -3.147 4.887 0.583 1.00 71.23 H new ATOM 0 HD12 LEU A 62 -3.328 5.641 2.184 1.00 71.23 H new ATOM 0 HD13 LEU A 62 -4.525 5.965 0.908 1.00 71.23 H new ATOM 0 HD21 LEU A 62 -2.506 6.163 -1.334 1.00 22.21 H new ATOM 0 HD22 LEU A 62 -3.845 7.312 -1.098 1.00 22.21 H new ATOM 0 HD23 LEU A 62 -2.168 7.904 -1.178 1.00 22.21 H new ATOM 1044 N GLU A 63 -2.369 11.126 2.737 1.00 32.03 N ATOM 1045 CA GLU A 63 -2.666 12.524 3.023 1.00 24.21 C ATOM 1046 C GLU A 63 -1.772 13.354 2.121 1.00 14.44 C ATOM 1047 O GLU A 63 -2.235 14.209 1.398 1.00 1.31 O ATOM 1048 CB GLU A 63 -2.352 12.804 4.507 1.00 31.11 C ATOM 1049 CG GLU A 63 -2.761 14.170 5.075 1.00 64.21 C ATOM 1050 CD GLU A 63 -2.050 15.380 4.474 1.00 20.05 C ATOM 1051 OE1 GLU A 63 -0.831 15.541 4.700 1.00 15.31 O ATOM 1052 OE2 GLU A 63 -2.710 16.196 3.813 1.00 2.24 O ATOM 0 H GLU A 63 -2.063 10.583 3.545 1.00 32.03 H new ATOM 0 HA GLU A 63 -3.713 12.766 2.843 1.00 24.21 H new ATOM 0 HB2 GLU A 63 -2.838 12.033 5.104 1.00 31.11 H new ATOM 0 HB3 GLU A 63 -1.278 12.689 4.651 1.00 31.11 H new ATOM 0 HG2 GLU A 63 -3.834 14.295 4.932 1.00 64.21 H new ATOM 0 HG3 GLU A 63 -2.581 14.164 6.150 1.00 64.21 H new ATOM 1059 N LYS A 64 -0.497 13.011 2.138 1.00 2.40 N ATOM 1060 CA LYS A 64 0.524 13.649 1.333 1.00 41.45 C ATOM 1061 C LYS A 64 0.158 13.632 -0.152 1.00 73.35 C ATOM 1062 O LYS A 64 -0.046 14.675 -0.762 1.00 12.42 O ATOM 1063 CB LYS A 64 1.820 12.890 1.517 1.00 4.32 C ATOM 1064 CG LYS A 64 2.944 13.378 0.653 1.00 31.23 C ATOM 1065 CD LYS A 64 3.419 14.778 1.055 1.00 31.31 C ATOM 1066 CE LYS A 64 3.963 14.827 2.479 1.00 50.14 C ATOM 1067 NZ LYS A 64 4.323 16.203 2.874 1.00 42.11 N ATOM 0 H LYS A 64 -0.135 12.261 2.728 1.00 2.40 H new ATOM 0 HA LYS A 64 0.620 14.687 1.652 1.00 41.45 H new ATOM 0 HB2 LYS A 64 2.123 12.958 2.562 1.00 4.32 H new ATOM 0 HB3 LYS A 64 1.644 11.835 1.304 1.00 4.32 H new ATOM 0 HG2 LYS A 64 3.779 12.680 0.718 1.00 31.23 H new ATOM 0 HG3 LYS A 64 2.620 13.391 -0.388 1.00 31.23 H new ATOM 0 HD2 LYS A 64 4.194 15.107 0.363 1.00 31.31 H new ATOM 0 HD3 LYS A 64 2.590 15.479 0.963 1.00 31.31 H new ATOM 0 HE2 LYS A 64 3.216 14.433 3.169 1.00 50.14 H new ATOM 0 HE3 LYS A 64 4.840 14.184 2.557 1.00 50.14 H new ATOM 0 HZ1 LYS A 64 4.689 16.200 3.847 1.00 42.11 H new ATOM 0 HZ2 LYS A 64 5.053 16.569 2.230 1.00 42.11 H new ATOM 0 HZ3 LYS A 64 3.480 16.811 2.823 1.00 42.11 H new ATOM 1081 N ALA A 65 0.093 12.440 -0.705 1.00 72.24 N ATOM 1082 CA ALA A 65 -0.258 12.225 -2.120 1.00 14.32 C ATOM 1083 C ALA A 65 -1.603 12.863 -2.528 1.00 33.11 C ATOM 1084 O ALA A 65 -1.759 13.309 -3.668 1.00 2.53 O ATOM 1085 CB ALA A 65 -0.291 10.741 -2.430 1.00 15.03 C ATOM 0 H ALA A 65 0.281 11.577 -0.194 1.00 72.24 H new ATOM 0 HA ALA A 65 0.518 12.722 -2.702 1.00 14.32 H new ATOM 0 HB1 ALA A 65 -0.551 10.594 -3.478 1.00 15.03 H new ATOM 0 HB2 ALA A 65 0.690 10.307 -2.235 1.00 15.03 H new ATOM 0 HB3 ALA A 65 -1.035 10.254 -1.800 1.00 15.03 H new ATOM 1091 N LEU A 66 -2.561 12.907 -1.629 1.00 2.43 N ATOM 1092 CA LEU A 66 -3.854 13.507 -1.944 1.00 74.04 C ATOM 1093 C LEU A 66 -3.815 15.031 -1.807 1.00 24.55 C ATOM 1094 O LEU A 66 -4.605 15.744 -2.431 1.00 20.24 O ATOM 1095 CB LEU A 66 -4.968 12.915 -1.074 1.00 64.23 C ATOM 1096 CG LEU A 66 -5.268 11.425 -1.268 1.00 10.42 C ATOM 1097 CD1 LEU A 66 -6.340 10.972 -0.296 1.00 23.33 C ATOM 1098 CD2 LEU A 66 -5.695 11.135 -2.701 1.00 63.40 C ATOM 0 H LEU A 66 -2.479 12.540 -0.681 1.00 2.43 H new ATOM 0 HA LEU A 66 -4.074 13.270 -2.985 1.00 74.04 H new ATOM 0 HB2 LEU A 66 -4.707 13.077 -0.028 1.00 64.23 H new ATOM 0 HB3 LEU A 66 -5.884 13.475 -1.264 1.00 64.23 H new ATOM 0 HG LEU A 66 -4.354 10.867 -1.068 1.00 10.42 H new ATOM 0 HD11 LEU A 66 -6.542 9.911 -0.446 1.00 23.33 H new ATOM 0 HD12 LEU A 66 -5.997 11.135 0.726 1.00 23.33 H new ATOM 0 HD13 LEU A 66 -7.252 11.543 -0.468 1.00 23.33 H new ATOM 0 HD21 LEU A 66 -5.902 10.070 -2.811 1.00 63.40 H new ATOM 0 HD22 LEU A 66 -6.594 11.705 -2.935 1.00 63.40 H new ATOM 0 HD23 LEU A 66 -4.895 11.422 -3.384 1.00 63.40 H new ATOM 1110 N ASN A 67 -2.898 15.508 -0.997 1.00 3.44 N ATOM 1111 CA ASN A 67 -2.705 16.945 -0.742 1.00 5.43 C ATOM 1112 C ASN A 67 -1.797 17.532 -1.836 1.00 20.13 C ATOM 1113 O ASN A 67 -1.810 18.738 -2.105 1.00 20.35 O ATOM 1114 CB ASN A 67 -2.050 17.083 0.652 1.00 63.51 C ATOM 1115 CG ASN A 67 -1.951 18.486 1.232 1.00 72.10 C ATOM 1116 OD1 ASN A 67 -1.808 19.483 0.537 1.00 53.42 O ATOM 1117 ND2 ASN A 67 -2.045 18.557 2.534 1.00 61.14 N ATOM 0 H ASN A 67 -2.249 14.913 -0.482 1.00 3.44 H new ATOM 0 HA ASN A 67 -3.651 17.486 -0.760 1.00 5.43 H new ATOM 0 HB2 ASN A 67 -2.612 16.465 1.353 1.00 63.51 H new ATOM 0 HB3 ASN A 67 -1.044 16.668 0.596 1.00 63.51 H new ATOM 0 HD21 ASN A 67 -2.000 19.463 3.000 1.00 61.14 H new ATOM 0 HD22 ASN A 67 -2.164 17.706 3.084 1.00 61.14 H new ATOM 1124 N LYS A 68 -1.021 16.650 -2.448 1.00 51.21 N ATOM 1125 CA LYS A 68 -0.104 16.970 -3.526 1.00 12.10 C ATOM 1126 C LYS A 68 -0.847 17.553 -4.721 1.00 72.32 C ATOM 1127 O LYS A 68 -1.519 16.792 -5.441 1.00 37.74 O ATOM 1128 CB LYS A 68 0.674 15.715 -3.933 1.00 33.02 C ATOM 1129 CG LYS A 68 1.696 15.931 -5.035 1.00 2.22 C ATOM 1130 CD LYS A 68 2.463 14.656 -5.301 1.00 25.34 C ATOM 1131 CE LYS A 68 3.511 14.838 -6.390 1.00 64.51 C ATOM 1132 NZ LYS A 68 2.916 15.226 -7.691 1.00 52.52 N ATOM 1133 OXT LYS A 68 -0.743 18.775 -4.957 1.00 37.74 O ATOM 0 H LYS A 68 -1.014 15.661 -2.198 1.00 51.21 H new ATOM 0 HA LYS A 68 0.599 17.725 -3.173 1.00 12.10 H new ATOM 0 HB2 LYS A 68 1.185 15.320 -3.055 1.00 33.02 H new ATOM 0 HB3 LYS A 68 -0.035 14.954 -4.258 1.00 33.02 H new ATOM 0 HG2 LYS A 68 1.194 16.258 -5.946 1.00 2.22 H new ATOM 0 HG3 LYS A 68 2.386 16.725 -4.749 1.00 2.22 H new ATOM 0 HD2 LYS A 68 2.948 14.326 -4.382 1.00 25.34 H new ATOM 0 HD3 LYS A 68 1.768 13.869 -5.594 1.00 25.34 H new ATOM 0 HE2 LYS A 68 4.225 15.601 -6.079 1.00 64.51 H new ATOM 0 HE3 LYS A 68 4.069 13.910 -6.512 1.00 64.51 H new ATOM 0 HZ1 LYS A 68 3.642 15.173 -8.434 1.00 52.52 H new ATOM 0 HZ2 LYS A 68 2.135 14.579 -7.922 1.00 52.52 H new ATOM 0 HZ3 LYS A 68 2.553 16.199 -7.630 1.00 52.52 H new