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 -140:sc= 0.982 USER MOD Set 1.2: A 37 GLN : amide:sc= -0.306 K(o=0.68,f=-0.47!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -0.118 K(o=-0.12,f=-2.8) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.797 F(o=-1.4,f=-0.8) 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+ -162:sc= -0.409 (180deg=-0.939) USER MOD Single : A 30 ASN : amide:sc=-0.00418 X(o=-0.0042,f=-0.0042) USER MOD Single : A 33 ASN : amide:sc= -0.179 X(o=-0.18,f=-0.29) USER MOD Single : A 34 CYS SG : rot 180:sc=-0.00107 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=-0.034) USER MOD Single : A 45 ASN : amide:sc= -0.721 X(o=-0.72,f=-0.9) USER MOD Single : A 46 ASN : amide:sc= -0.181 X(o=-0.18,f=-0.17) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.58) 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= -0.132 X(o=-0.13,f=-0.21) USER MOD Single : A 61 TYR OH : rot 180:sc= -0.214 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -0.0239 K(o=-0.024,f=-0.76) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 10 -5.086 -9.353 -6.167 1.00 50.33 N ATOM 150 CA PRO A 10 -3.605 -9.307 -6.150 1.00 43.22 C ATOM 151 C PRO A 10 -3.014 -9.645 -4.770 1.00 44.24 C ATOM 152 O PRO A 10 -2.007 -10.349 -4.668 1.00 21.25 O ATOM 153 CB PRO A 10 -3.320 -7.860 -6.545 1.00 32.31 C ATOM 154 CG PRO A 10 -4.413 -7.540 -7.503 1.00 64.02 C ATOM 155 CD PRO A 10 -5.641 -8.270 -7.012 1.00 23.53 C ATOM 0 HA PRO A 10 -3.152 -10.044 -6.813 1.00 43.22 H new ATOM 0 HB2 PRO A 10 -3.337 -7.197 -5.680 1.00 32.31 H new ATOM 0 HB3 PRO A 10 -2.338 -7.756 -7.007 1.00 32.31 H new ATOM 0 HG2 PRO A 10 -4.591 -6.465 -7.544 1.00 64.02 H new ATOM 0 HG3 PRO A 10 -4.150 -7.858 -8.512 1.00 64.02 H new ATOM 0 HD2 PRO A 10 -6.297 -7.613 -6.442 1.00 23.53 H new ATOM 0 HD3 PRO A 10 -6.229 -8.668 -7.839 1.00 23.53 H new ATOM 163 N CYS A 11 -3.663 -9.166 -3.724 1.00 64.12 N ATOM 164 CA CYS A 11 -3.293 -9.499 -2.370 1.00 23.10 C ATOM 165 C CYS A 11 -4.520 -9.843 -1.552 1.00 71.11 C ATOM 166 O CYS A 11 -5.405 -9.005 -1.362 1.00 21.13 O ATOM 167 CB CYS A 11 -2.516 -8.370 -1.699 1.00 3.23 C ATOM 168 SG CYS A 11 -0.871 -8.049 -2.403 1.00 54.43 S ATOM 0 H CYS A 11 -4.461 -8.535 -3.795 1.00 64.12 H new ATOM 0 HA CYS A 11 -2.640 -10.370 -2.418 1.00 23.10 H new ATOM 0 HB2 CYS A 11 -3.106 -7.456 -1.761 1.00 3.23 H new ATOM 0 HB3 CYS A 11 -2.403 -8.605 -0.641 1.00 3.23 H new ATOM 173 N ARG A 12 -4.596 -11.079 -1.101 1.00 43.10 N ATOM 174 CA ARG A 12 -5.693 -11.504 -0.245 1.00 73.50 C ATOM 175 C ARG A 12 -5.324 -11.301 1.213 1.00 2.32 C ATOM 176 O ARG A 12 -6.166 -11.392 2.104 1.00 45.32 O ATOM 177 CB ARG A 12 -6.057 -12.963 -0.489 1.00 4.52 C ATOM 178 CG ARG A 12 -6.515 -13.259 -1.907 1.00 2.35 C ATOM 179 CD ARG A 12 -6.920 -14.707 -2.048 1.00 23.03 C ATOM 180 NE ARG A 12 -8.063 -15.034 -1.187 1.00 11.14 N ATOM 181 CZ ARG A 12 -8.360 -16.245 -0.704 1.00 21.14 C ATOM 182 NH1 ARG A 12 -7.569 -17.295 -0.958 1.00 60.20 N ATOM 183 NH2 ARG A 12 -9.439 -16.394 0.058 1.00 40.01 N ATOM 0 H ARG A 12 -3.914 -11.808 -1.311 1.00 43.10 H new ATOM 0 HA ARG A 12 -6.563 -10.894 -0.488 1.00 73.50 H new ATOM 0 HB2 ARG A 12 -5.192 -13.585 -0.261 1.00 4.52 H new ATOM 0 HB3 ARG A 12 -6.848 -13.250 0.204 1.00 4.52 H new ATOM 0 HG2 ARG A 12 -7.356 -12.615 -2.164 1.00 2.35 H new ATOM 0 HG3 ARG A 12 -5.712 -13.031 -2.608 1.00 2.35 H new ATOM 0 HD2 ARG A 12 -7.175 -14.915 -3.087 1.00 23.03 H new ATOM 0 HD3 ARG A 12 -6.076 -15.348 -1.793 1.00 23.03 H new ATOM 0 HE ARG A 12 -8.687 -14.268 -0.934 1.00 11.14 H new ATOM 0 HH11 ARG A 12 -6.730 -17.176 -1.525 1.00 60.20 H new ATOM 0 HH12 ARG A 12 -7.806 -18.214 -0.584 1.00 60.20 H new ATOM 0 HH21 ARG A 12 -10.030 -15.590 0.268 1.00 40.01 H new ATOM 0 HH22 ARG A 12 -9.676 -17.313 0.432 1.00 40.01 H new ATOM 197 N PHE A 13 -4.057 -11.032 1.442 1.00 2.13 N ATOM 198 CA PHE A 13 -3.530 -10.792 2.766 1.00 14.13 C ATOM 199 C PHE A 13 -2.675 -9.545 2.736 1.00 42.23 C ATOM 200 O PHE A 13 -2.042 -9.256 1.721 1.00 35.30 O ATOM 201 CB PHE A 13 -2.701 -12.004 3.263 1.00 52.55 C ATOM 202 CG PHE A 13 -1.509 -12.363 2.397 1.00 23.11 C ATOM 203 CD1 PHE A 13 -1.660 -13.182 1.289 1.00 2.14 C ATOM 204 CD2 PHE A 13 -0.242 -11.880 2.695 1.00 62.12 C ATOM 205 CE1 PHE A 13 -0.578 -13.511 0.498 1.00 10.53 C ATOM 206 CE2 PHE A 13 0.845 -12.207 1.907 1.00 25.41 C ATOM 207 CZ PHE A 13 0.677 -13.021 0.808 1.00 52.03 C ATOM 0 H PHE A 13 -3.356 -10.973 0.704 1.00 2.13 H new ATOM 0 HA PHE A 13 -4.359 -10.653 3.460 1.00 14.13 H new ATOM 0 HB2 PHE A 13 -2.348 -11.794 4.272 1.00 52.55 H new ATOM 0 HB3 PHE A 13 -3.358 -12.872 3.329 1.00 52.55 H new ATOM 0 HD1 PHE A 13 -2.638 -13.568 1.041 1.00 2.14 H new ATOM 0 HD2 PHE A 13 -0.104 -11.240 3.554 1.00 62.12 H new ATOM 0 HE1 PHE A 13 -0.712 -14.150 -0.362 1.00 10.53 H new ATOM 0 HE2 PHE A 13 1.825 -11.825 2.152 1.00 25.41 H new ATOM 0 HZ PHE A 13 1.525 -13.276 0.189 1.00 52.03 H new ATOM 217 N PHE A 14 -2.693 -8.795 3.800 1.00 63.24 N ATOM 218 CA PHE A 14 -1.905 -7.585 3.906 1.00 3.13 C ATOM 219 C PHE A 14 -1.247 -7.556 5.265 1.00 11.14 C ATOM 220 O PHE A 14 -1.859 -7.948 6.265 1.00 23.34 O ATOM 221 CB PHE A 14 -2.794 -6.365 3.789 1.00 24.14 C ATOM 222 CG PHE A 14 -3.697 -6.308 2.596 1.00 5.34 C ATOM 223 CD1 PHE A 14 -3.237 -5.864 1.380 1.00 3.22 C ATOM 224 CD2 PHE A 14 -5.026 -6.690 2.707 1.00 30.22 C ATOM 225 CE1 PHE A 14 -4.074 -5.800 0.296 1.00 55.01 C ATOM 226 CE2 PHE A 14 -5.870 -6.630 1.625 1.00 74.41 C ATOM 227 CZ PHE A 14 -5.396 -6.185 0.416 1.00 64.43 C ATOM 0 H PHE A 14 -3.255 -9.000 4.626 1.00 63.24 H new ATOM 0 HA PHE A 14 -1.163 -7.574 3.107 1.00 3.13 H new ATOM 0 HB2 PHE A 14 -3.410 -6.304 4.686 1.00 24.14 H new ATOM 0 HB3 PHE A 14 -2.158 -5.480 3.778 1.00 24.14 H new ATOM 0 HD1 PHE A 14 -2.205 -5.562 1.277 1.00 3.22 H new ATOM 0 HD2 PHE A 14 -5.402 -7.039 3.657 1.00 30.22 H new ATOM 0 HE1 PHE A 14 -3.699 -5.448 -0.654 1.00 55.01 H new ATOM 0 HE2 PHE A 14 -6.902 -6.932 1.725 1.00 74.41 H new ATOM 0 HZ PHE A 14 -6.054 -6.136 -0.439 1.00 64.43 H new ATOM 237 N GLU A 15 -0.040 -7.084 5.319 1.00 34.24 N ATOM 238 CA GLU A 15 0.675 -6.979 6.539 1.00 12.33 C ATOM 239 C GLU A 15 0.123 -5.715 7.241 1.00 60.32 C ATOM 240 O GLU A 15 -0.244 -4.746 6.561 1.00 31.12 O ATOM 241 CB GLU A 15 2.152 -6.808 6.191 1.00 22.53 C ATOM 242 CG GLU A 15 3.126 -7.369 7.199 1.00 2.03 C ATOM 243 CD GLU A 15 2.915 -6.882 8.599 1.00 3.13 C ATOM 244 OE1 GLU A 15 2.090 -7.473 9.319 1.00 34.52 O ATOM 245 OE2 GLU A 15 3.558 -5.923 9.002 1.00 13.33 O ATOM 0 H GLU A 15 0.477 -6.758 4.502 1.00 34.24 H new ATOM 0 HA GLU A 15 0.567 -7.850 7.186 1.00 12.33 H new ATOM 0 HB2 GLU A 15 2.338 -7.284 5.228 1.00 22.53 H new ATOM 0 HB3 GLU A 15 2.357 -5.745 6.066 1.00 22.53 H new ATOM 0 HG2 GLU A 15 3.053 -8.457 7.191 1.00 2.03 H new ATOM 0 HG3 GLU A 15 4.139 -7.115 6.888 1.00 2.03 H new ATOM 252 N SER A 16 0.053 -5.712 8.556 1.00 25.10 N ATOM 253 CA SER A 16 -0.556 -4.584 9.234 1.00 2.43 C ATOM 254 C SER A 16 0.282 -4.017 10.395 1.00 21.24 C ATOM 255 O SER A 16 -0.200 -3.201 11.166 1.00 54.31 O ATOM 256 CB SER A 16 -2.005 -4.912 9.650 1.00 24.50 C ATOM 257 OG SER A 16 -2.079 -6.095 10.430 1.00 21.43 O ATOM 0 H SER A 16 0.399 -6.455 9.164 1.00 25.10 H new ATOM 0 HA SER A 16 -0.589 -3.772 8.508 1.00 2.43 H new ATOM 0 HB2 SER A 16 -2.417 -4.077 10.217 1.00 24.50 H new ATOM 0 HB3 SER A 16 -2.621 -5.027 8.758 1.00 24.50 H new ATOM 0 HG SER A 16 -3.012 -6.268 10.675 1.00 21.43 H new ATOM 263 N HIS A 17 1.532 -4.407 10.502 1.00 52.20 N ATOM 264 CA HIS A 17 2.399 -3.810 11.517 1.00 64.13 C ATOM 265 C HIS A 17 3.647 -3.269 10.853 1.00 12.33 C ATOM 266 O HIS A 17 4.673 -3.033 11.491 1.00 12.12 O ATOM 267 CB HIS A 17 2.704 -4.767 12.694 1.00 63.45 C ATOM 268 CG HIS A 17 3.514 -5.915 12.350 1.00 14.41 C ATOM 269 ND1 HIS A 17 4.801 -5.773 12.031 1.00 13.21 N ATOM 270 CD2 HIS A 17 3.228 -7.217 12.219 1.00 40.44 C ATOM 271 CE1 HIS A 17 5.295 -6.875 11.710 1.00 50.41 C ATOM 272 NE2 HIS A 17 4.379 -7.812 11.811 1.00 42.22 N ATOM 0 H HIS A 17 1.972 -5.118 9.918 1.00 52.20 H new ATOM 0 HA HIS A 17 1.867 -2.979 11.979 1.00 64.13 H new ATOM 0 HB2 HIS A 17 3.211 -4.205 13.479 1.00 63.45 H new ATOM 0 HB3 HIS A 17 1.760 -5.118 13.112 1.00 63.45 H new ATOM 0 HD1 HIS A 17 5.310 -4.889 12.047 1.00 13.21 H new ATOM 0 HD2 HIS A 17 2.277 -7.696 12.401 1.00 40.44 H new ATOM 0 HE1 HIS A 17 6.317 -7.033 11.398 1.00 50.41 H new ATOM 281 N VAL A 18 3.499 -3.020 9.574 1.00 12.20 N ATOM 282 CA VAL A 18 4.556 -2.569 8.692 1.00 72.00 C ATOM 283 C VAL A 18 5.225 -1.283 9.192 1.00 1.22 C ATOM 284 O VAL A 18 4.542 -0.333 9.591 1.00 64.44 O ATOM 285 CB VAL A 18 4.008 -2.315 7.266 1.00 43.20 C ATOM 286 CG1 VAL A 18 5.133 -1.981 6.307 1.00 15.01 C ATOM 287 CG2 VAL A 18 3.214 -3.507 6.762 1.00 31.25 C ATOM 0 H VAL A 18 2.604 -3.130 9.097 1.00 12.20 H new ATOM 0 HA VAL A 18 5.301 -3.365 8.676 1.00 72.00 H new ATOM 0 HB VAL A 18 3.335 -1.459 7.318 1.00 43.20 H new ATOM 0 HG11 VAL A 18 4.723 -1.807 5.312 1.00 15.01 H new ATOM 0 HG12 VAL A 18 5.649 -1.084 6.649 1.00 15.01 H new ATOM 0 HG13 VAL A 18 5.837 -2.812 6.269 1.00 15.01 H new ATOM 0 HG21 VAL A 18 2.842 -3.299 5.759 1.00 31.25 H new ATOM 0 HG22 VAL A 18 3.856 -4.387 6.735 1.00 31.25 H new ATOM 0 HG23 VAL A 18 2.372 -3.692 7.430 1.00 31.25 H new ATOM 297 N ALA A 19 6.549 -1.269 9.168 1.00 13.42 N ATOM 298 CA ALA A 19 7.326 -0.118 9.545 1.00 63.32 C ATOM 299 C ALA A 19 7.731 0.614 8.279 1.00 40.43 C ATOM 300 O ALA A 19 8.330 0.014 7.384 1.00 32.43 O ATOM 301 CB ALA A 19 8.566 -0.564 10.311 1.00 51.43 C ATOM 0 H ALA A 19 7.112 -2.070 8.882 1.00 13.42 H new ATOM 0 HA ALA A 19 6.742 0.541 10.187 1.00 63.32 H new ATOM 0 HB1 ALA A 19 9.152 0.310 10.595 1.00 51.43 H new ATOM 0 HB2 ALA A 19 8.265 -1.106 11.208 1.00 51.43 H new ATOM 0 HB3 ALA A 19 9.169 -1.216 9.679 1.00 51.43 H new ATOM 307 N ARG A 20 7.427 1.893 8.195 1.00 61.11 N ATOM 308 CA ARG A 20 7.717 2.662 6.989 1.00 33.52 C ATOM 309 C ARG A 20 9.212 2.826 6.779 1.00 0.22 C ATOM 310 O ARG A 20 9.690 2.873 5.642 1.00 1.42 O ATOM 311 CB ARG A 20 7.026 4.016 7.014 1.00 72.34 C ATOM 312 CG ARG A 20 7.216 4.815 5.736 1.00 43.31 C ATOM 313 CD ARG A 20 6.394 6.069 5.758 1.00 60.33 C ATOM 314 NE ARG A 20 6.473 6.805 4.499 1.00 40.11 N ATOM 315 CZ ARG A 20 5.647 7.792 4.132 1.00 63.41 C ATOM 316 NH1 ARG A 20 4.669 8.198 4.945 1.00 3.43 N ATOM 317 NH2 ARG A 20 5.804 8.373 2.953 1.00 54.21 N ATOM 0 H ARG A 20 6.981 2.426 8.941 1.00 61.11 H new ATOM 0 HA ARG A 20 7.320 2.097 6.145 1.00 33.52 H new ATOM 0 HB2 ARG A 20 5.960 3.868 7.186 1.00 72.34 H new ATOM 0 HB3 ARG A 20 7.407 4.595 7.855 1.00 72.34 H new ATOM 0 HG2 ARG A 20 8.269 5.069 5.615 1.00 43.31 H new ATOM 0 HG3 ARG A 20 6.934 4.206 4.877 1.00 43.31 H new ATOM 0 HD2 ARG A 20 5.354 5.816 5.964 1.00 60.33 H new ATOM 0 HD3 ARG A 20 6.733 6.709 6.572 1.00 60.33 H new ATOM 0 HE ARG A 20 7.215 6.547 3.849 1.00 40.11 H new ATOM 0 HH11 ARG A 20 4.546 7.755 5.856 1.00 3.43 H new ATOM 0 HH12 ARG A 20 4.045 8.951 4.656 1.00 3.43 H new ATOM 0 HH21 ARG A 20 6.551 8.068 2.330 1.00 54.21 H new ATOM 0 HH22 ARG A 20 5.177 9.126 2.668 1.00 54.21 H new ATOM 331 N ALA A 21 9.950 2.864 7.870 1.00 25.33 N ATOM 332 CA ALA A 21 11.398 2.994 7.815 1.00 23.42 C ATOM 333 C ALA A 21 12.038 1.730 7.256 1.00 52.04 C ATOM 334 O ALA A 21 13.217 1.714 6.906 1.00 51.23 O ATOM 335 CB ALA A 21 11.954 3.294 9.191 1.00 30.24 C ATOM 0 H ALA A 21 9.570 2.806 8.815 1.00 25.33 H new ATOM 0 HA ALA A 21 11.637 3.823 7.149 1.00 23.42 H new ATOM 0 HB1 ALA A 21 13.038 3.388 9.133 1.00 30.24 H new ATOM 0 HB2 ALA A 21 11.528 4.227 9.560 1.00 30.24 H new ATOM 0 HB3 ALA A 21 11.696 2.483 9.872 1.00 30.24 H new ATOM 341 N ASN A 22 11.258 0.678 7.169 1.00 70.11 N ATOM 342 CA ASN A 22 11.750 -0.574 6.669 1.00 2.35 C ATOM 343 C ASN A 22 11.331 -0.769 5.209 1.00 2.33 C ATOM 344 O ASN A 22 11.862 -1.625 4.515 1.00 74.23 O ATOM 345 CB ASN A 22 11.218 -1.713 7.537 1.00 42.45 C ATOM 346 CG ASN A 22 11.782 -3.070 7.173 1.00 11.03 C ATOM 347 OD1 ASN A 22 10.998 -4.094 7.390 1.00 71.24 O flip ATOM 348 ND2 ASN A 22 12.925 -3.190 6.703 1.00 34.02 N flip ATOM 0 H ASN A 22 10.275 0.670 7.441 1.00 70.11 H new ATOM 0 HA ASN A 22 12.839 -0.573 6.711 1.00 2.35 H new ATOM 0 HB2 ASN A 22 11.450 -1.501 8.581 1.00 42.45 H new ATOM 0 HB3 ASN A 22 10.132 -1.746 7.452 1.00 42.45 H new ATOM 0 HD21 ASN A 22 13.503 -2.364 6.550 1.00 34.02 H new ATOM 0 HD22 ASN A 22 13.286 -4.115 6.470 1.00 34.02 H new ATOM 355 N VAL A 23 10.405 0.043 4.739 1.00 14.44 N ATOM 356 CA VAL A 23 9.902 -0.093 3.378 1.00 32.23 C ATOM 357 C VAL A 23 10.631 0.849 2.425 1.00 41.01 C ATOM 358 O VAL A 23 10.805 2.033 2.716 1.00 53.22 O ATOM 359 CB VAL A 23 8.370 0.151 3.299 1.00 51.11 C ATOM 360 CG1 VAL A 23 7.873 0.008 1.881 1.00 63.12 C ATOM 361 CG2 VAL A 23 7.636 -0.812 4.202 1.00 54.41 C ATOM 0 H VAL A 23 9.984 0.803 5.274 1.00 14.44 H new ATOM 0 HA VAL A 23 10.095 -1.121 3.072 1.00 32.23 H new ATOM 0 HB VAL A 23 8.174 1.170 3.632 1.00 51.11 H new ATOM 0 HG11 VAL A 23 6.798 0.184 1.853 1.00 63.12 H new ATOM 0 HG12 VAL A 23 8.376 0.735 1.244 1.00 63.12 H new ATOM 0 HG13 VAL A 23 8.086 -0.998 1.521 1.00 63.12 H new ATOM 0 HG21 VAL A 23 6.564 -0.628 4.135 1.00 54.41 H new ATOM 0 HG22 VAL A 23 7.849 -1.835 3.892 1.00 54.41 H new ATOM 0 HG23 VAL A 23 7.965 -0.669 5.231 1.00 54.41 H new ATOM 371 N LYS A 24 11.055 0.308 1.293 1.00 52.24 N ATOM 372 CA LYS A 24 11.762 1.078 0.279 1.00 53.45 C ATOM 373 C LYS A 24 10.800 1.722 -0.697 1.00 44.03 C ATOM 374 O LYS A 24 11.027 2.838 -1.180 1.00 74.02 O ATOM 375 CB LYS A 24 12.712 0.181 -0.543 1.00 52.00 C ATOM 376 CG LYS A 24 12.014 -0.975 -1.255 1.00 13.11 C ATOM 377 CD LYS A 24 12.864 -1.602 -2.333 1.00 72.20 C ATOM 378 CE LYS A 24 13.215 -0.574 -3.389 1.00 64.34 C ATOM 379 NZ LYS A 24 13.917 -1.172 -4.542 1.00 25.40 N ATOM 0 H LYS A 24 10.920 -0.674 1.051 1.00 52.24 H new ATOM 0 HA LYS A 24 12.326 1.841 0.815 1.00 53.45 H new ATOM 0 HB2 LYS A 24 13.224 0.795 -1.284 1.00 52.00 H new ATOM 0 HB3 LYS A 24 13.477 -0.223 0.120 1.00 52.00 H new ATOM 0 HG2 LYS A 24 11.745 -1.736 -0.523 1.00 13.11 H new ATOM 0 HG3 LYS A 24 11.085 -0.615 -1.696 1.00 13.11 H new ATOM 0 HD2 LYS A 24 13.775 -2.010 -1.896 1.00 72.20 H new ATOM 0 HD3 LYS A 24 12.329 -2.435 -2.790 1.00 72.20 H new ATOM 0 HE2 LYS A 24 12.304 -0.086 -3.735 1.00 64.34 H new ATOM 0 HE3 LYS A 24 13.842 0.199 -2.946 1.00 64.34 H new ATOM 0 HZ1 LYS A 24 14.136 -0.431 -5.238 1.00 25.40 H new ATOM 0 HZ2 LYS A 24 14.800 -1.616 -4.219 1.00 25.40 H new ATOM 0 HZ3 LYS A 24 13.310 -1.892 -4.983 1.00 25.40 H new ATOM 393 N HIS A 25 9.728 1.031 -0.971 1.00 42.23 N ATOM 394 CA HIS A 25 8.869 1.392 -2.058 1.00 60.11 C ATOM 395 C HIS A 25 7.508 0.756 -1.919 1.00 10.44 C ATOM 396 O HIS A 25 7.411 -0.408 -1.566 1.00 40.54 O ATOM 397 CB HIS A 25 9.558 0.898 -3.335 1.00 24.11 C ATOM 398 CG HIS A 25 8.787 1.020 -4.599 1.00 12.44 C ATOM 399 ND1 HIS A 25 8.138 2.166 -5.010 1.00 64.23 N ATOM 400 CD2 HIS A 25 8.556 0.100 -5.527 1.00 14.55 C ATOM 401 CE1 HIS A 25 7.533 1.928 -6.154 1.00 55.45 C ATOM 402 NE2 HIS A 25 7.771 0.674 -6.492 1.00 21.43 N ATOM 0 H HIS A 25 9.429 0.207 -0.449 1.00 42.23 H new ATOM 0 HA HIS A 25 8.709 2.470 -2.078 1.00 60.11 H new ATOM 0 HB2 HIS A 25 10.492 1.447 -3.452 1.00 24.11 H new ATOM 0 HB3 HIS A 25 9.820 -0.151 -3.196 1.00 24.11 H new ATOM 0 HD2 HIS A 25 8.921 -0.917 -5.522 1.00 14.55 H new ATOM 0 HE1 HIS A 25 6.944 2.636 -6.719 1.00 55.45 H new ATOM 0 HE2 HIS A 25 7.427 0.209 -7.333 1.00 21.43 H new ATOM 411 N LEU A 26 6.480 1.528 -2.197 1.00 1.40 N ATOM 412 CA LEU A 26 5.122 1.051 -2.180 1.00 33.32 C ATOM 413 C LEU A 26 4.540 1.218 -3.573 1.00 43.22 C ATOM 414 O LEU A 26 4.657 2.284 -4.171 1.00 44.14 O ATOM 415 CB LEU A 26 4.227 1.829 -1.177 1.00 75.32 C ATOM 416 CG LEU A 26 4.619 1.845 0.318 1.00 44.13 C ATOM 417 CD1 LEU A 26 5.850 2.708 0.585 1.00 42.42 C ATOM 418 CD2 LEU A 26 3.450 2.314 1.156 1.00 53.33 C ATOM 0 H LEU A 26 6.569 2.514 -2.443 1.00 1.40 H new ATOM 0 HA LEU A 26 5.140 0.007 -1.866 1.00 33.32 H new ATOM 0 HB2 LEU A 26 4.176 2.864 -1.515 1.00 75.32 H new ATOM 0 HB3 LEU A 26 3.219 1.420 -1.249 1.00 75.32 H new ATOM 0 HG LEU A 26 4.879 0.824 0.599 1.00 44.13 H new ATOM 0 HD11 LEU A 26 6.085 2.687 1.649 1.00 42.42 H new ATOM 0 HD12 LEU A 26 6.696 2.320 0.019 1.00 42.42 H new ATOM 0 HD13 LEU A 26 5.648 3.734 0.278 1.00 42.42 H new ATOM 0 HD21 LEU A 26 3.736 2.322 2.208 1.00 53.33 H new ATOM 0 HD22 LEU A 26 3.164 3.320 0.850 1.00 53.33 H new ATOM 0 HD23 LEU A 26 2.607 1.638 1.015 1.00 53.33 H new ATOM 430 N LYS A 27 3.953 0.184 -4.087 1.00 62.15 N ATOM 431 CA LYS A 27 3.325 0.226 -5.372 1.00 14.31 C ATOM 432 C LYS A 27 1.914 -0.277 -5.168 1.00 42.50 C ATOM 433 O LYS A 27 1.683 -1.474 -5.012 1.00 35.43 O ATOM 434 CB LYS A 27 4.098 -0.664 -6.363 1.00 5.32 C ATOM 435 CG LYS A 27 3.933 -0.302 -7.851 1.00 73.31 C ATOM 436 CD LYS A 27 2.556 -0.606 -8.423 1.00 72.21 C ATOM 437 CE LYS A 27 2.294 -2.100 -8.455 1.00 2.20 C ATOM 438 NZ LYS A 27 1.032 -2.430 -9.146 1.00 42.41 N ATOM 0 H LYS A 27 3.895 -0.723 -3.623 1.00 62.15 H new ATOM 0 HA LYS A 27 3.317 1.233 -5.789 1.00 14.31 H new ATOM 0 HB2 LYS A 27 5.158 -0.620 -6.112 1.00 5.32 H new ATOM 0 HB3 LYS A 27 3.779 -1.697 -6.221 1.00 5.32 H new ATOM 0 HG2 LYS A 27 4.140 0.761 -7.979 1.00 73.31 H new ATOM 0 HG3 LYS A 27 4.681 -0.844 -8.429 1.00 73.31 H new ATOM 0 HD2 LYS A 27 1.792 -0.113 -7.822 1.00 72.21 H new ATOM 0 HD3 LYS A 27 2.480 -0.199 -9.431 1.00 72.21 H new ATOM 0 HE2 LYS A 27 3.122 -2.602 -8.955 1.00 2.20 H new ATOM 0 HE3 LYS A 27 2.259 -2.483 -7.435 1.00 2.20 H new ATOM 0 HZ1 LYS A 27 0.737 -3.394 -8.889 1.00 42.41 H new ATOM 0 HZ2 LYS A 27 0.294 -1.755 -8.862 1.00 42.41 H new ATOM 0 HZ3 LYS A 27 1.175 -2.375 -10.175 1.00 42.41 H new ATOM 452 N ILE A 28 0.991 0.627 -5.115 1.00 33.02 N ATOM 453 CA ILE A 28 -0.369 0.281 -4.811 1.00 60.21 C ATOM 454 C ILE A 28 -1.147 -0.032 -6.085 1.00 53.33 C ATOM 455 O ILE A 28 -1.153 0.750 -7.029 1.00 4.34 O ATOM 456 CB ILE A 28 -1.085 1.398 -4.010 1.00 24.51 C ATOM 457 CG1 ILE A 28 -0.227 1.791 -2.805 1.00 4.22 C ATOM 458 CG2 ILE A 28 -2.437 0.887 -3.522 1.00 3.15 C ATOM 459 CD1 ILE A 28 -0.858 2.817 -1.882 1.00 42.44 C ATOM 0 H ILE A 28 1.151 1.621 -5.279 1.00 33.02 H new ATOM 0 HA ILE A 28 -0.340 -0.611 -4.186 1.00 60.21 H new ATOM 0 HB ILE A 28 -1.233 2.267 -4.652 1.00 24.51 H new ATOM 0 HG12 ILE A 28 -0.003 0.894 -2.228 1.00 4.22 H new ATOM 0 HG13 ILE A 28 0.723 2.184 -3.166 1.00 4.22 H new ATOM 0 HG21 ILE A 28 -2.941 1.672 -2.959 1.00 3.15 H new ATOM 0 HG22 ILE A 28 -3.050 0.604 -4.378 1.00 3.15 H new ATOM 0 HG23 ILE A 28 -2.288 0.019 -2.880 1.00 3.15 H new ATOM 0 HD11 ILE A 28 -0.177 3.033 -1.058 1.00 42.44 H new ATOM 0 HD12 ILE A 28 -1.057 3.733 -2.438 1.00 42.44 H new ATOM 0 HD13 ILE A 28 -1.794 2.423 -1.486 1.00 42.44 H new ATOM 471 N LEU A 29 -1.771 -1.176 -6.093 1.00 4.52 N ATOM 472 CA LEU A 29 -2.557 -1.674 -7.196 1.00 13.01 C ATOM 473 C LEU A 29 -4.024 -1.692 -6.798 1.00 35.12 C ATOM 474 O LEU A 29 -4.419 -2.432 -5.891 1.00 21.43 O ATOM 475 CB LEU A 29 -2.077 -3.095 -7.542 1.00 53.03 C ATOM 476 CG LEU A 29 -2.832 -3.850 -8.640 1.00 54.11 C ATOM 477 CD1 LEU A 29 -2.860 -3.055 -9.935 1.00 11.01 C ATOM 478 CD2 LEU A 29 -2.170 -5.195 -8.878 1.00 73.42 C ATOM 0 H LEU A 29 -1.747 -1.817 -5.300 1.00 4.52 H new ATOM 0 HA LEU A 29 -2.439 -1.032 -8.069 1.00 13.01 H new ATOM 0 HB2 LEU A 29 -1.029 -3.034 -7.836 1.00 53.03 H new ATOM 0 HB3 LEU A 29 -2.118 -3.694 -6.633 1.00 53.03 H new ATOM 0 HG LEU A 29 -3.861 -3.997 -8.310 1.00 54.11 H new ATOM 0 HD11 LEU A 29 -3.403 -3.617 -10.695 1.00 11.01 H new ATOM 0 HD12 LEU A 29 -3.358 -2.100 -9.765 1.00 11.01 H new ATOM 0 HD13 LEU A 29 -1.840 -2.877 -10.275 1.00 11.01 H new ATOM 0 HD21 LEU A 29 -2.708 -5.732 -9.659 1.00 73.42 H new ATOM 0 HD22 LEU A 29 -1.136 -5.042 -9.188 1.00 73.42 H new ATOM 0 HD23 LEU A 29 -2.190 -5.778 -7.957 1.00 73.42 H new ATOM 490 N ASN A 30 -4.825 -0.885 -7.446 1.00 73.20 N ATOM 491 CA ASN A 30 -6.228 -0.817 -7.093 1.00 54.23 C ATOM 492 C ASN A 30 -7.039 -1.778 -7.923 1.00 72.44 C ATOM 493 O ASN A 30 -6.932 -1.805 -9.151 1.00 11.35 O ATOM 494 CB ASN A 30 -6.813 0.623 -7.180 1.00 50.22 C ATOM 495 CG ASN A 30 -6.875 1.215 -8.591 1.00 21.24 C ATOM 496 OD1 ASN A 30 -7.869 1.050 -9.311 1.00 64.45 O ATOM 497 ND2 ASN A 30 -5.850 1.927 -8.983 1.00 51.53 N ATOM 0 H ASN A 30 -4.540 -0.273 -8.210 1.00 73.20 H new ATOM 0 HA ASN A 30 -6.295 -1.113 -6.046 1.00 54.23 H new ATOM 0 HB2 ASN A 30 -7.819 0.615 -6.761 1.00 50.22 H new ATOM 0 HB3 ASN A 30 -6.212 1.281 -6.553 1.00 50.22 H new ATOM 0 HD21 ASN A 30 -5.855 2.364 -9.904 1.00 51.53 H new ATOM 0 HD22 ASN A 30 -5.045 2.045 -8.367 1.00 51.53 H new ATOM 504 N THR A 31 -7.812 -2.585 -7.265 1.00 75.40 N ATOM 505 CA THR A 31 -8.676 -3.489 -7.937 1.00 23.41 C ATOM 506 C THR A 31 -10.114 -3.141 -7.551 1.00 55.42 C ATOM 507 O THR A 31 -10.494 -3.262 -6.383 1.00 32.30 O ATOM 508 CB THR A 31 -8.383 -4.933 -7.543 1.00 41.04 C ATOM 509 OG1 THR A 31 -6.980 -5.199 -7.686 1.00 41.23 O ATOM 510 CG2 THR A 31 -9.172 -5.907 -8.412 1.00 53.24 C ATOM 0 H THR A 31 -7.858 -2.631 -6.247 1.00 75.40 H new ATOM 0 HA THR A 31 -8.523 -3.399 -9.012 1.00 23.41 H new ATOM 0 HB THR A 31 -8.683 -5.071 -6.504 1.00 41.04 H new ATOM 0 HG1 THR A 31 -6.854 -6.096 -8.059 1.00 41.23 H new ATOM 0 HG21 THR A 31 -8.945 -6.930 -8.111 1.00 53.24 H new ATOM 0 HG22 THR A 31 -10.239 -5.721 -8.290 1.00 53.24 H new ATOM 0 HG23 THR A 31 -8.897 -5.767 -9.457 1.00 53.24 H new ATOM 518 N PRO A 32 -10.911 -2.719 -8.540 1.00 71.42 N ATOM 519 CA PRO A 32 -12.333 -2.248 -8.382 1.00 4.12 C ATOM 520 C PRO A 32 -13.296 -3.226 -7.693 1.00 51.50 C ATOM 521 O PRO A 32 -14.489 -2.926 -7.565 1.00 42.12 O ATOM 522 CB PRO A 32 -12.802 -2.135 -9.835 1.00 33.05 C ATOM 523 CG PRO A 32 -11.577 -1.884 -10.620 1.00 55.10 C ATOM 524 CD PRO A 32 -10.480 -2.650 -9.935 1.00 25.12 C ATOM 0 HA PRO A 32 -12.344 -1.351 -7.762 1.00 4.12 H new ATOM 0 HB2 PRO A 32 -13.298 -3.049 -10.161 1.00 33.05 H new ATOM 0 HB3 PRO A 32 -13.520 -1.323 -9.955 1.00 33.05 H new ATOM 0 HG2 PRO A 32 -11.700 -2.216 -11.651 1.00 55.10 H new ATOM 0 HG3 PRO A 32 -11.347 -0.819 -10.654 1.00 55.10 H new ATOM 0 HD2 PRO A 32 -10.360 -3.644 -10.365 1.00 25.12 H new ATOM 0 HD3 PRO A 32 -9.520 -2.143 -10.031 1.00 25.12 H new ATOM 532 N ASN A 33 -12.816 -4.354 -7.244 1.00 21.14 N ATOM 533 CA ASN A 33 -13.709 -5.392 -6.759 1.00 74.31 C ATOM 534 C ASN A 33 -13.110 -6.013 -5.540 1.00 73.13 C ATOM 535 O ASN A 33 -13.585 -7.031 -5.028 1.00 73.51 O ATOM 536 CB ASN A 33 -13.914 -6.475 -7.839 1.00 64.54 C ATOM 537 CG ASN A 33 -14.281 -5.901 -9.201 1.00 74.52 C ATOM 538 OD1 ASN A 33 -13.411 -5.657 -10.031 1.00 40.32 O ATOM 539 ND2 ASN A 33 -15.533 -5.618 -9.419 1.00 70.34 N ATOM 0 H ASN A 33 -11.823 -4.584 -7.200 1.00 21.14 H new ATOM 0 HA ASN A 33 -14.677 -4.950 -6.521 1.00 74.31 H new ATOM 0 HB2 ASN A 33 -13.001 -7.062 -7.933 1.00 64.54 H new ATOM 0 HB3 ASN A 33 -14.700 -7.157 -7.516 1.00 64.54 H new ATOM 0 HD21 ASN A 33 -15.812 -5.182 -10.298 1.00 70.34 H new ATOM 0 HD22 ASN A 33 -16.235 -5.832 -8.711 1.00 70.34 H new ATOM 546 N CYS A 34 -12.076 -5.391 -5.066 1.00 45.33 N ATOM 547 CA CYS A 34 -11.362 -5.862 -3.939 1.00 12.44 C ATOM 548 C CYS A 34 -11.130 -4.726 -3.015 1.00 11.12 C ATOM 549 O CYS A 34 -11.823 -4.591 -1.999 1.00 4.23 O ATOM 550 CB CYS A 34 -10.031 -6.478 -4.378 1.00 24.35 C ATOM 551 SG CYS A 34 -10.205 -7.941 -5.442 1.00 2.25 S ATOM 0 H CYS A 34 -11.705 -4.528 -5.464 1.00 45.33 H new ATOM 0 HA CYS A 34 -11.939 -6.634 -3.430 1.00 12.44 H new ATOM 0 HB2 CYS A 34 -9.451 -5.723 -4.909 1.00 24.35 H new ATOM 0 HB3 CYS A 34 -9.460 -6.753 -3.491 1.00 24.35 H new ATOM 0 HG CYS A 34 -9.027 -8.388 -5.762 1.00 2.25 H new ATOM 556 N ALA A 35 -10.212 -3.868 -3.421 1.00 44.14 N ATOM 557 CA ALA A 35 -9.749 -2.718 -2.682 1.00 61.33 C ATOM 558 C ALA A 35 -8.470 -2.300 -3.334 1.00 3.31 C ATOM 559 O ALA A 35 -8.114 -2.837 -4.405 1.00 63.31 O ATOM 560 CB ALA A 35 -9.441 -3.115 -1.254 1.00 64.22 C ATOM 0 H ALA A 35 -9.747 -3.964 -4.324 1.00 44.14 H new ATOM 0 HA ALA A 35 -10.498 -1.927 -2.677 1.00 61.33 H new ATOM 0 HB1 ALA A 35 -9.092 -2.243 -0.701 1.00 64.22 H new ATOM 0 HB2 ALA A 35 -10.342 -3.507 -0.783 1.00 64.22 H new ATOM 0 HB3 ALA A 35 -8.666 -3.882 -1.249 1.00 64.22 H new ATOM 566 N LEU A 36 -7.777 -1.374 -2.748 1.00 43.32 N ATOM 567 CA LEU A 36 -6.482 -1.066 -3.222 1.00 22.13 C ATOM 568 C LEU A 36 -5.447 -1.899 -2.483 1.00 14.05 C ATOM 569 O LEU A 36 -5.411 -1.930 -1.258 1.00 32.55 O ATOM 570 CB LEU A 36 -6.202 0.458 -3.276 1.00 20.21 C ATOM 571 CG LEU A 36 -6.369 1.310 -2.008 1.00 51.14 C ATOM 572 CD1 LEU A 36 -5.253 1.095 -1.002 1.00 23.13 C ATOM 573 CD2 LEU A 36 -6.480 2.762 -2.388 1.00 23.12 C ATOM 0 H LEU A 36 -8.091 -0.827 -1.947 1.00 43.32 H new ATOM 0 HA LEU A 36 -6.409 -1.355 -4.270 1.00 22.13 H new ATOM 0 HB2 LEU A 36 -5.177 0.588 -3.623 1.00 20.21 H new ATOM 0 HB3 LEU A 36 -6.853 0.881 -4.041 1.00 20.21 H new ATOM 0 HG LEU A 36 -7.286 0.990 -1.514 1.00 51.14 H new ATOM 0 HD11 LEU A 36 -5.425 1.723 -0.128 1.00 23.13 H new ATOM 0 HD12 LEU A 36 -5.233 0.048 -0.699 1.00 23.13 H new ATOM 0 HD13 LEU A 36 -4.298 1.359 -1.456 1.00 23.13 H new ATOM 0 HD21 LEU A 36 -6.598 3.366 -1.488 1.00 23.12 H new ATOM 0 HD22 LEU A 36 -5.577 3.070 -2.915 1.00 23.12 H new ATOM 0 HD23 LEU A 36 -7.345 2.903 -3.036 1.00 23.12 H new ATOM 585 N GLN A 37 -4.665 -2.624 -3.227 1.00 54.31 N ATOM 586 CA GLN A 37 -3.673 -3.485 -2.654 1.00 54.35 C ATOM 587 C GLN A 37 -2.334 -2.853 -2.769 1.00 34.14 C ATOM 588 O GLN A 37 -1.901 -2.492 -3.842 1.00 70.01 O ATOM 589 CB GLN A 37 -3.681 -4.883 -3.286 1.00 31.51 C ATOM 590 CG GLN A 37 -4.964 -5.666 -3.032 1.00 1.32 C ATOM 591 CD GLN A 37 -5.845 -5.860 -4.239 1.00 20.25 C ATOM 592 OE1 GLN A 37 -6.539 -6.844 -4.328 1.00 75.33 O ATOM 593 NE2 GLN A 37 -5.843 -4.949 -5.155 1.00 2.20 N ATOM 0 H GLN A 37 -4.697 -2.635 -4.246 1.00 54.31 H new ATOM 0 HA GLN A 37 -3.915 -3.622 -1.600 1.00 54.35 H new ATOM 0 HB2 GLN A 37 -3.532 -4.786 -4.361 1.00 31.51 H new ATOM 0 HB3 GLN A 37 -2.836 -5.452 -2.898 1.00 31.51 H new ATOM 0 HG2 GLN A 37 -4.700 -6.645 -2.633 1.00 1.32 H new ATOM 0 HG3 GLN A 37 -5.538 -5.152 -2.261 1.00 1.32 H new ATOM 0 HE21 GLN A 37 -5.247 -4.127 -5.056 1.00 2.20 H new ATOM 0 HE22 GLN A 37 -6.437 -5.052 -5.978 1.00 2.20 H new ATOM 602 N ILE A 38 -1.681 -2.740 -1.687 1.00 41.25 N ATOM 603 CA ILE A 38 -0.435 -2.056 -1.626 1.00 12.42 C ATOM 604 C ILE A 38 0.672 -3.064 -1.650 1.00 23.42 C ATOM 605 O ILE A 38 0.716 -3.932 -0.815 1.00 11.31 O ATOM 606 CB ILE A 38 -0.375 -1.299 -0.309 1.00 33.51 C ATOM 607 CG1 ILE A 38 -1.579 -0.373 -0.185 1.00 11.41 C ATOM 608 CG2 ILE A 38 0.950 -0.535 -0.152 1.00 62.10 C ATOM 609 CD1 ILE A 38 -1.711 0.264 1.154 1.00 52.15 C ATOM 0 H ILE A 38 -1.992 -3.123 -0.794 1.00 41.25 H new ATOM 0 HA ILE A 38 -0.334 -1.372 -2.468 1.00 12.42 H new ATOM 0 HB ILE A 38 -0.413 -2.022 0.505 1.00 33.51 H new ATOM 0 HG12 ILE A 38 -1.505 0.407 -0.943 1.00 11.41 H new ATOM 0 HG13 ILE A 38 -2.485 -0.940 -0.398 1.00 11.41 H new ATOM 0 HG21 ILE A 38 0.955 -0.007 0.801 1.00 62.10 H new ATOM 0 HG22 ILE A 38 1.782 -1.239 -0.181 1.00 62.10 H new ATOM 0 HG23 ILE A 38 1.054 0.183 -0.965 1.00 62.10 H new ATOM 0 HD11 ILE A 38 -2.590 0.908 1.165 1.00 52.15 H new ATOM 0 HD12 ILE A 38 -1.817 -0.509 1.916 1.00 52.15 H new ATOM 0 HD13 ILE A 38 -0.822 0.859 1.363 1.00 52.15 H new ATOM 621 N VAL A 39 1.530 -2.976 -2.608 1.00 42.52 N ATOM 622 CA VAL A 39 2.658 -3.875 -2.662 1.00 64.31 C ATOM 623 C VAL A 39 3.905 -3.107 -2.300 1.00 65.40 C ATOM 624 O VAL A 39 4.275 -2.160 -2.974 1.00 34.22 O ATOM 625 CB VAL A 39 2.816 -4.493 -4.067 1.00 44.14 C ATOM 626 CG1 VAL A 39 4.019 -5.406 -4.130 1.00 63.22 C ATOM 627 CG2 VAL A 39 1.552 -5.227 -4.494 1.00 41.35 C ATOM 0 H VAL A 39 1.483 -2.297 -3.368 1.00 42.52 H new ATOM 0 HA VAL A 39 2.494 -4.690 -1.957 1.00 64.31 H new ATOM 0 HB VAL A 39 2.979 -3.675 -4.769 1.00 44.14 H new ATOM 0 HG11 VAL A 39 4.104 -5.827 -5.132 1.00 63.22 H new ATOM 0 HG12 VAL A 39 4.920 -4.838 -3.897 1.00 63.22 H new ATOM 0 HG13 VAL A 39 3.902 -6.213 -3.407 1.00 63.22 H new ATOM 0 HG21 VAL A 39 1.696 -5.651 -5.488 1.00 41.35 H new ATOM 0 HG22 VAL A 39 1.339 -6.027 -3.785 1.00 41.35 H new ATOM 0 HG23 VAL A 39 0.715 -4.529 -4.515 1.00 41.35 H new ATOM 637 N ALA A 40 4.556 -3.516 -1.272 1.00 70.32 N ATOM 638 CA ALA A 40 5.710 -2.806 -0.801 1.00 41.41 C ATOM 639 C ALA A 40 6.841 -3.740 -0.521 1.00 53.43 C ATOM 640 O ALA A 40 6.634 -4.854 -0.053 1.00 11.24 O ATOM 641 CB ALA A 40 5.368 -2.021 0.439 1.00 22.25 C ATOM 0 H ALA A 40 4.314 -4.345 -0.730 1.00 70.32 H new ATOM 0 HA ALA A 40 6.025 -2.117 -1.585 1.00 41.41 H new ATOM 0 HB1 ALA A 40 6.252 -1.487 0.787 1.00 22.25 H new ATOM 0 HB2 ALA A 40 4.578 -1.306 0.210 1.00 22.25 H new ATOM 0 HB3 ALA A 40 5.026 -2.702 1.218 1.00 22.25 H new ATOM 647 N ARG A 41 8.028 -3.311 -0.838 1.00 0.11 N ATOM 648 CA ARG A 41 9.180 -4.074 -0.565 1.00 21.01 C ATOM 649 C ARG A 41 9.997 -3.502 0.553 1.00 73.32 C ATOM 650 O ARG A 41 10.091 -2.278 0.715 1.00 4.03 O ATOM 651 CB ARG A 41 9.976 -4.270 -1.812 1.00 65.22 C ATOM 652 CG ARG A 41 9.966 -5.697 -2.215 1.00 43.32 C ATOM 653 CD ARG A 41 10.544 -5.937 -3.556 1.00 52.15 C ATOM 654 NE ARG A 41 9.802 -5.249 -4.616 1.00 54.02 N ATOM 655 CZ ARG A 41 9.714 -5.694 -5.875 1.00 14.23 C ATOM 656 NH1 ARG A 41 10.365 -6.794 -6.249 1.00 44.45 N ATOM 657 NH2 ARG A 41 8.983 -5.040 -6.761 1.00 33.13 N ATOM 0 H ARG A 41 8.210 -2.417 -1.294 1.00 0.11 H new ATOM 0 HA ARG A 41 8.857 -5.054 -0.215 1.00 21.01 H new ATOM 0 HB2 ARG A 41 9.564 -3.657 -2.614 1.00 65.22 H new ATOM 0 HB3 ARG A 41 11.002 -3.938 -1.652 1.00 65.22 H new ATOM 0 HG2 ARG A 41 10.522 -6.278 -1.479 1.00 43.32 H new ATOM 0 HG3 ARG A 41 8.939 -6.063 -2.200 1.00 43.32 H new ATOM 0 HD2 ARG A 41 11.581 -5.602 -3.567 1.00 52.15 H new ATOM 0 HD3 ARG A 41 10.552 -7.008 -3.759 1.00 52.15 H new ATOM 0 HE ARG A 41 9.324 -4.379 -4.380 1.00 54.02 H new ATOM 0 HH11 ARG A 41 10.935 -7.303 -5.574 1.00 44.45 H new ATOM 0 HH12 ARG A 41 10.293 -7.127 -7.210 1.00 44.45 H new ATOM 0 HH21 ARG A 41 8.484 -4.194 -6.486 1.00 33.13 H new ATOM 0 HH22 ARG A 41 8.918 -5.381 -7.720 1.00 33.13 H new ATOM 671 N LEU A 42 10.559 -4.379 1.336 1.00 14.34 N ATOM 672 CA LEU A 42 11.370 -3.992 2.461 1.00 15.10 C ATOM 673 C LEU A 42 12.768 -3.692 1.992 1.00 53.42 C ATOM 674 O LEU A 42 13.265 -4.321 1.059 1.00 51.15 O ATOM 675 CB LEU A 42 11.427 -5.105 3.505 1.00 50.11 C ATOM 676 CG LEU A 42 10.077 -5.669 3.977 1.00 53.35 C ATOM 677 CD1 LEU A 42 10.285 -6.758 5.017 1.00 31.03 C ATOM 678 CD2 LEU A 42 9.179 -4.562 4.526 1.00 74.13 C ATOM 0 H LEU A 42 10.469 -5.388 1.213 1.00 14.34 H new ATOM 0 HA LEU A 42 10.923 -3.107 2.915 1.00 15.10 H new ATOM 0 HB2 LEU A 42 12.017 -5.926 3.097 1.00 50.11 H new ATOM 0 HB3 LEU A 42 11.964 -4.729 4.376 1.00 50.11 H new ATOM 0 HG LEU A 42 9.577 -6.109 3.114 1.00 53.35 H new ATOM 0 HD11 LEU A 42 9.318 -7.144 5.338 1.00 31.03 H new ATOM 0 HD12 LEU A 42 10.873 -7.567 4.584 1.00 31.03 H new ATOM 0 HD13 LEU A 42 10.814 -6.345 5.876 1.00 31.03 H new ATOM 0 HD21 LEU A 42 8.231 -4.990 4.852 1.00 74.13 H new ATOM 0 HD22 LEU A 42 9.670 -4.081 5.372 1.00 74.13 H new ATOM 0 HD23 LEU A 42 8.994 -3.823 3.746 1.00 74.13 H new ATOM 690 N LYS A 43 13.400 -2.767 2.648 1.00 4.01 N ATOM 691 CA LYS A 43 14.735 -2.347 2.302 1.00 62.12 C ATOM 692 C LYS A 43 15.739 -3.415 2.675 1.00 24.24 C ATOM 693 O LYS A 43 16.459 -3.933 1.829 1.00 23.42 O ATOM 694 CB LYS A 43 15.104 -1.052 3.038 1.00 45.21 C ATOM 695 CG LYS A 43 14.169 0.113 2.783 1.00 71.31 C ATOM 696 CD LYS A 43 14.607 1.367 3.512 1.00 33.31 C ATOM 697 CE LYS A 43 15.953 1.859 3.002 1.00 51.13 C ATOM 698 NZ LYS A 43 16.385 3.087 3.684 1.00 35.34 N ATOM 0 H LYS A 43 13.004 -2.274 3.448 1.00 4.01 H new ATOM 0 HA LYS A 43 14.759 -2.176 1.226 1.00 62.12 H new ATOM 0 HB2 LYS A 43 15.127 -1.253 4.109 1.00 45.21 H new ATOM 0 HB3 LYS A 43 16.113 -0.760 2.747 1.00 45.21 H new ATOM 0 HG2 LYS A 43 14.124 0.314 1.713 1.00 71.31 H new ATOM 0 HG3 LYS A 43 13.161 -0.156 3.099 1.00 71.31 H new ATOM 0 HD2 LYS A 43 13.858 2.148 3.380 1.00 33.31 H new ATOM 0 HD3 LYS A 43 14.672 1.165 4.581 1.00 33.31 H new ATOM 0 HE2 LYS A 43 16.702 1.081 3.148 1.00 51.13 H new ATOM 0 HE3 LYS A 43 15.889 2.043 1.930 1.00 51.13 H new ATOM 0 HZ1 LYS A 43 17.306 3.388 3.307 1.00 35.34 H new ATOM 0 HZ2 LYS A 43 15.683 3.838 3.524 1.00 35.34 H new ATOM 0 HZ3 LYS A 43 16.472 2.905 4.704 1.00 35.34 H new ATOM 712 N ASN A 44 15.751 -3.763 3.945 1.00 1.23 N ATOM 713 CA ASN A 44 16.763 -4.655 4.474 1.00 62.14 C ATOM 714 C ASN A 44 16.491 -6.108 4.167 1.00 25.03 C ATOM 715 O ASN A 44 17.410 -6.861 3.845 1.00 50.44 O ATOM 716 CB ASN A 44 16.909 -4.449 5.988 1.00 13.01 C ATOM 717 CG ASN A 44 17.959 -5.344 6.618 1.00 53.41 C ATOM 718 OD1 ASN A 44 17.664 -6.457 7.060 1.00 43.25 O ATOM 719 ND2 ASN A 44 19.175 -4.867 6.683 1.00 62.51 N ATOM 0 H ASN A 44 15.070 -3.441 4.632 1.00 1.23 H new ATOM 0 HA ASN A 44 17.698 -4.401 3.975 1.00 62.14 H new ATOM 0 HB2 ASN A 44 17.165 -3.408 6.183 1.00 13.01 H new ATOM 0 HB3 ASN A 44 15.948 -4.636 6.467 1.00 13.01 H new ATOM 0 HD21 ASN A 44 19.918 -5.420 7.110 1.00 62.51 H new ATOM 0 HD22 ASN A 44 19.381 -3.942 6.306 1.00 62.51 H new ATOM 726 N ASN A 45 15.239 -6.503 4.226 1.00 23.34 N ATOM 727 CA ASN A 45 14.912 -7.916 4.040 1.00 72.40 C ATOM 728 C ASN A 45 14.551 -8.234 2.578 1.00 71.22 C ATOM 729 O ASN A 45 14.492 -9.389 2.195 1.00 55.43 O ATOM 730 CB ASN A 45 13.804 -8.360 5.031 1.00 62.45 C ATOM 731 CG ASN A 45 13.570 -9.867 5.070 1.00 72.50 C ATOM 732 OD1 ASN A 45 14.465 -10.659 4.778 1.00 74.43 O ATOM 733 ND2 ASN A 45 12.398 -10.270 5.497 1.00 35.21 N ATOM 0 H ASN A 45 14.442 -5.890 4.396 1.00 23.34 H new ATOM 0 HA ASN A 45 15.805 -8.499 4.266 1.00 72.40 H new ATOM 0 HB2 ASN A 45 14.068 -8.018 6.032 1.00 62.45 H new ATOM 0 HB3 ASN A 45 12.871 -7.865 4.761 1.00 62.45 H new ATOM 0 HD21 ASN A 45 12.206 -11.267 5.596 1.00 35.21 H new ATOM 0 HD22 ASN A 45 11.678 -9.587 5.731 1.00 35.21 H new ATOM 740 N ASN A 46 14.290 -7.181 1.768 1.00 43.02 N ATOM 741 CA ASN A 46 13.953 -7.314 0.306 1.00 41.42 C ATOM 742 C ASN A 46 12.556 -7.937 0.077 1.00 72.10 C ATOM 743 O ASN A 46 12.061 -7.999 -1.041 1.00 73.44 O ATOM 744 CB ASN A 46 15.079 -8.089 -0.465 1.00 34.25 C ATOM 745 CG ASN A 46 14.816 -8.272 -1.965 1.00 41.20 C ATOM 746 OD1 ASN A 46 15.158 -7.415 -2.781 1.00 43.23 O ATOM 747 ND2 ASN A 46 14.251 -9.405 -2.339 1.00 43.00 N ATOM 0 H ASN A 46 14.304 -6.215 2.095 1.00 43.02 H new ATOM 0 HA ASN A 46 13.906 -6.306 -0.107 1.00 41.42 H new ATOM 0 HB2 ASN A 46 16.021 -7.556 -0.337 1.00 34.25 H new ATOM 0 HB3 ASN A 46 15.204 -9.071 -0.009 1.00 34.25 H new ATOM 0 HD21 ASN A 46 14.086 -9.591 -3.328 1.00 43.00 H new ATOM 0 HD22 ASN A 46 13.979 -10.095 -1.639 1.00 43.00 H new ATOM 754 N ARG A 47 11.926 -8.351 1.150 1.00 12.13 N ATOM 755 CA ARG A 47 10.609 -8.982 1.108 1.00 5.42 C ATOM 756 C ARG A 47 9.558 -8.099 0.555 1.00 22.23 C ATOM 757 O ARG A 47 9.450 -6.929 0.912 1.00 34.51 O ATOM 758 CB ARG A 47 10.201 -9.506 2.471 1.00 62.23 C ATOM 759 CG ARG A 47 10.667 -10.914 2.844 1.00 60.15 C ATOM 760 CD ARG A 47 12.036 -11.269 2.315 1.00 4.41 C ATOM 761 NE ARG A 47 12.025 -11.675 0.892 1.00 14.44 N ATOM 762 CZ ARG A 47 13.118 -12.003 0.190 1.00 25.25 C ATOM 763 NH1 ARG A 47 14.323 -11.780 0.695 1.00 44.10 N ATOM 764 NH2 ARG A 47 13.000 -12.502 -1.036 1.00 62.22 N ATOM 0 H ARG A 47 12.309 -8.263 2.091 1.00 12.13 H new ATOM 0 HA ARG A 47 10.705 -9.825 0.424 1.00 5.42 H new ATOM 0 HB2 ARG A 47 10.576 -8.815 3.225 1.00 62.23 H new ATOM 0 HB3 ARG A 47 9.113 -9.483 2.530 1.00 62.23 H new ATOM 0 HG2 ARG A 47 10.673 -11.008 3.930 1.00 60.15 H new ATOM 0 HG3 ARG A 47 9.944 -11.637 2.466 1.00 60.15 H new ATOM 0 HD2 ARG A 47 12.698 -10.412 2.436 1.00 4.41 H new ATOM 0 HD3 ARG A 47 12.451 -12.080 2.914 1.00 4.41 H new ATOM 0 HE ARG A 47 11.125 -11.707 0.413 1.00 14.44 H new ATOM 0 HH11 ARG A 47 14.419 -11.358 1.619 1.00 44.10 H new ATOM 0 HH12 ARG A 47 15.155 -12.030 0.160 1.00 44.10 H new ATOM 0 HH21 ARG A 47 12.075 -12.636 -1.445 1.00 62.22 H new ATOM 0 HH22 ARG A 47 13.834 -12.751 -1.568 1.00 62.22 H new ATOM 778 N GLN A 48 8.809 -8.662 -0.329 1.00 12.15 N ATOM 779 CA GLN A 48 7.738 -7.993 -0.954 1.00 33.13 C ATOM 780 C GLN A 48 6.472 -8.394 -0.224 1.00 40.33 C ATOM 781 O GLN A 48 6.135 -9.584 -0.149 1.00 41.23 O ATOM 782 CB GLN A 48 7.687 -8.417 -2.421 1.00 10.43 C ATOM 783 CG GLN A 48 6.807 -7.561 -3.275 1.00 72.44 C ATOM 784 CD GLN A 48 6.725 -8.034 -4.712 1.00 24.54 C ATOM 785 OE1 GLN A 48 6.836 -9.229 -5.004 1.00 24.01 O ATOM 786 NE2 GLN A 48 6.542 -7.111 -5.617 1.00 2.14 N ATOM 0 H GLN A 48 8.934 -9.625 -0.640 1.00 12.15 H new ATOM 0 HA GLN A 48 7.854 -6.910 -0.917 1.00 33.13 H new ATOM 0 HB2 GLN A 48 8.698 -8.400 -2.828 1.00 10.43 H new ATOM 0 HB3 GLN A 48 7.338 -9.448 -2.478 1.00 10.43 H new ATOM 0 HG2 GLN A 48 5.804 -7.543 -2.848 1.00 72.44 H new ATOM 0 HG3 GLN A 48 7.180 -6.537 -3.257 1.00 72.44 H new ATOM 0 HE21 GLN A 48 6.455 -6.134 -5.338 1.00 2.14 H new ATOM 0 HE22 GLN A 48 6.486 -7.367 -6.603 1.00 2.14 H new ATOM 795 N VAL A 49 5.799 -7.433 0.331 1.00 14.24 N ATOM 796 CA VAL A 49 4.613 -7.685 1.113 1.00 54.21 C ATOM 797 C VAL A 49 3.465 -6.836 0.623 1.00 73.02 C ATOM 798 O VAL A 49 3.658 -5.902 -0.163 1.00 60.21 O ATOM 799 CB VAL A 49 4.840 -7.401 2.638 1.00 42.44 C ATOM 800 CG1 VAL A 49 5.920 -8.302 3.211 1.00 30.10 C ATOM 801 CG2 VAL A 49 5.184 -5.931 2.887 1.00 73.43 C ATOM 0 H VAL A 49 6.052 -6.448 0.258 1.00 14.24 H new ATOM 0 HA VAL A 49 4.376 -8.742 0.991 1.00 54.21 H new ATOM 0 HB VAL A 49 3.903 -7.622 3.150 1.00 42.44 H new ATOM 0 HG11 VAL A 49 6.054 -8.081 4.270 1.00 30.10 H new ATOM 0 HG12 VAL A 49 5.625 -9.345 3.092 1.00 30.10 H new ATOM 0 HG13 VAL A 49 6.857 -8.128 2.682 1.00 30.10 H new ATOM 0 HG21 VAL A 49 5.335 -5.768 3.954 1.00 73.43 H new ATOM 0 HG22 VAL A 49 6.096 -5.674 2.348 1.00 73.43 H new ATOM 0 HG23 VAL A 49 4.366 -5.301 2.536 1.00 73.43 H new ATOM 811 N CYS A 50 2.290 -7.161 1.071 1.00 50.44 N ATOM 812 CA CYS A 50 1.130 -6.388 0.758 1.00 50.22 C ATOM 813 C CYS A 50 0.806 -5.576 1.969 1.00 51.12 C ATOM 814 O CYS A 50 0.927 -6.069 3.078 1.00 41.11 O ATOM 815 CB CYS A 50 -0.040 -7.288 0.419 1.00 43.42 C ATOM 816 SG CYS A 50 0.360 -8.532 -0.866 1.00 74.11 S ATOM 0 H CYS A 50 2.110 -7.971 1.664 1.00 50.44 H new ATOM 0 HA CYS A 50 1.321 -5.753 -0.107 1.00 50.22 H new ATOM 0 HB2 CYS A 50 -0.370 -7.801 1.322 1.00 43.42 H new ATOM 0 HB3 CYS A 50 -0.874 -6.676 0.077 1.00 43.42 H new ATOM 821 N ILE A 51 0.438 -4.355 1.786 1.00 35.00 N ATOM 822 CA ILE A 51 0.133 -3.511 2.892 1.00 22.25 C ATOM 823 C ILE A 51 -1.334 -3.191 2.929 1.00 21.13 C ATOM 824 O ILE A 51 -1.979 -3.021 1.887 1.00 33.14 O ATOM 825 CB ILE A 51 0.974 -2.221 2.906 1.00 45.32 C ATOM 826 CG1 ILE A 51 2.446 -2.582 2.846 1.00 55.40 C ATOM 827 CG2 ILE A 51 0.682 -1.401 4.149 1.00 71.25 C ATOM 828 CD1 ILE A 51 3.379 -1.409 3.089 1.00 53.15 C ATOM 0 H ILE A 51 0.340 -3.914 0.871 1.00 35.00 H new ATOM 0 HA ILE A 51 0.395 -4.066 3.792 1.00 22.25 H new ATOM 0 HB ILE A 51 0.712 -1.617 2.037 1.00 45.32 H new ATOM 0 HG12 ILE A 51 2.651 -3.355 3.586 1.00 55.40 H new ATOM 0 HG13 ILE A 51 2.665 -3.011 1.868 1.00 55.40 H new ATOM 0 HG21 ILE A 51 1.287 -0.495 4.137 1.00 71.25 H new ATOM 0 HG22 ILE A 51 -0.374 -1.132 4.168 1.00 71.25 H new ATOM 0 HG23 ILE A 51 0.923 -1.987 5.036 1.00 71.25 H new ATOM 0 HD11 ILE A 51 4.413 -1.748 3.030 1.00 53.15 H new ATOM 0 HD12 ILE A 51 3.205 -0.643 2.334 1.00 53.15 H new ATOM 0 HD13 ILE A 51 3.190 -0.993 4.078 1.00 53.15 H new ATOM 840 N ASP A 52 -1.852 -3.164 4.119 1.00 53.14 N ATOM 841 CA ASP A 52 -3.233 -2.901 4.374 1.00 60.01 C ATOM 842 C ASP A 52 -3.510 -1.406 4.306 1.00 41.31 C ATOM 843 O ASP A 52 -2.793 -0.601 4.927 1.00 43.51 O ATOM 844 CB ASP A 52 -3.555 -3.434 5.734 1.00 21.03 C ATOM 845 CG ASP A 52 -5.011 -3.363 6.077 1.00 54.24 C ATOM 846 OD1 ASP A 52 -5.472 -2.293 6.453 1.00 34.42 O ATOM 847 OD2 ASP A 52 -5.702 -4.411 6.024 1.00 15.21 O ATOM 0 H ASP A 52 -1.307 -3.330 4.965 1.00 53.14 H new ATOM 0 HA ASP A 52 -3.857 -3.385 3.622 1.00 60.01 H new ATOM 0 HB2 ASP A 52 -3.226 -4.471 5.796 1.00 21.03 H new ATOM 0 HB3 ASP A 52 -2.987 -2.875 6.478 1.00 21.03 H new ATOM 852 N PRO A 53 -4.546 -1.015 3.557 1.00 41.40 N ATOM 853 CA PRO A 53 -4.890 0.392 3.331 1.00 51.31 C ATOM 854 C PRO A 53 -5.261 1.179 4.593 1.00 73.30 C ATOM 855 O PRO A 53 -5.029 2.389 4.653 1.00 10.43 O ATOM 856 CB PRO A 53 -6.095 0.327 2.385 1.00 54.10 C ATOM 857 CG PRO A 53 -6.644 -1.044 2.548 1.00 11.12 C ATOM 858 CD PRO A 53 -5.470 -1.921 2.844 1.00 22.45 C ATOM 0 HA PRO A 53 -4.025 0.925 2.938 1.00 51.31 H new ATOM 0 HB2 PRO A 53 -6.838 1.082 2.641 1.00 54.10 H new ATOM 0 HB3 PRO A 53 -5.796 0.512 1.353 1.00 54.10 H new ATOM 0 HG2 PRO A 53 -7.373 -1.080 3.358 1.00 11.12 H new ATOM 0 HG3 PRO A 53 -7.157 -1.370 1.643 1.00 11.12 H new ATOM 0 HD2 PRO A 53 -5.751 -2.776 3.459 1.00 22.45 H new ATOM 0 HD3 PRO A 53 -5.023 -2.317 1.932 1.00 22.45 H new ATOM 866 N LYS A 54 -5.795 0.518 5.613 1.00 12.11 N ATOM 867 CA LYS A 54 -6.281 1.254 6.762 1.00 40.04 C ATOM 868 C LYS A 54 -5.225 1.487 7.839 1.00 34.11 C ATOM 869 O LYS A 54 -5.547 1.934 8.951 1.00 45.34 O ATOM 870 CB LYS A 54 -7.573 0.681 7.311 1.00 3.50 C ATOM 871 CG LYS A 54 -7.508 -0.712 7.822 1.00 35.45 C ATOM 872 CD LYS A 54 -8.850 -1.131 8.311 1.00 12.30 C ATOM 873 CE LYS A 54 -9.869 -1.262 7.180 1.00 74.44 C ATOM 874 NZ LYS A 54 -11.181 -1.732 7.672 1.00 32.53 N ATOM 0 H LYS A 54 -5.899 -0.495 5.665 1.00 12.11 H new ATOM 0 HA LYS A 54 -6.519 2.250 6.389 1.00 40.04 H new ATOM 0 HB2 LYS A 54 -7.918 1.326 8.119 1.00 3.50 H new ATOM 0 HB3 LYS A 54 -8.327 0.723 6.525 1.00 3.50 H new ATOM 0 HG2 LYS A 54 -7.172 -1.384 7.032 1.00 35.45 H new ATOM 0 HG3 LYS A 54 -6.779 -0.780 8.629 1.00 35.45 H new ATOM 0 HD2 LYS A 54 -8.763 -2.086 8.830 1.00 12.30 H new ATOM 0 HD3 LYS A 54 -9.211 -0.405 9.039 1.00 12.30 H new ATOM 0 HE2 LYS A 54 -9.990 -0.297 6.687 1.00 74.44 H new ATOM 0 HE3 LYS A 54 -9.492 -1.958 6.430 1.00 74.44 H new ATOM 0 HZ1 LYS A 54 -11.844 -1.808 6.874 1.00 32.53 H new ATOM 0 HZ2 LYS A 54 -11.070 -2.664 8.120 1.00 32.53 H new ATOM 0 HZ3 LYS A 54 -11.553 -1.055 8.369 1.00 32.53 H new ATOM 888 N LEU A 55 -3.962 1.203 7.510 1.00 72.40 N ATOM 889 CA LEU A 55 -2.852 1.574 8.377 1.00 32.52 C ATOM 890 C LEU A 55 -2.773 3.085 8.466 1.00 64.23 C ATOM 891 O LEU A 55 -2.958 3.780 7.460 1.00 31.21 O ATOM 892 CB LEU A 55 -1.524 1.024 7.855 1.00 74.34 C ATOM 893 CG LEU A 55 -1.210 -0.448 8.121 1.00 44.14 C ATOM 894 CD1 LEU A 55 0.073 -0.833 7.426 1.00 12.12 C ATOM 895 CD2 LEU A 55 -1.033 -0.677 9.601 1.00 54.32 C ATOM 0 H LEU A 55 -3.689 0.720 6.654 1.00 72.40 H new ATOM 0 HA LEU A 55 -3.030 1.144 9.363 1.00 32.52 H new ATOM 0 HB2 LEU A 55 -1.496 1.183 6.777 1.00 74.34 H new ATOM 0 HB3 LEU A 55 -0.721 1.621 8.287 1.00 74.34 H new ATOM 0 HG LEU A 55 -2.036 -1.051 7.745 1.00 44.14 H new ATOM 0 HD11 LEU A 55 0.291 -1.883 7.620 1.00 12.12 H new ATOM 0 HD12 LEU A 55 -0.034 -0.677 6.353 1.00 12.12 H new ATOM 0 HD13 LEU A 55 0.890 -0.218 7.803 1.00 12.12 H new ATOM 0 HD21 LEU A 55 -0.810 -1.728 9.782 1.00 54.32 H new ATOM 0 HD22 LEU A 55 -0.211 -0.063 9.968 1.00 54.32 H new ATOM 0 HD23 LEU A 55 -1.950 -0.406 10.123 1.00 54.32 H new ATOM 907 N LYS A 56 -2.479 3.590 9.643 1.00 42.04 N ATOM 908 CA LYS A 56 -2.474 5.033 9.872 1.00 62.03 C ATOM 909 C LYS A 56 -1.438 5.732 9.016 1.00 15.23 C ATOM 910 O LYS A 56 -1.737 6.742 8.378 1.00 50.43 O ATOM 911 CB LYS A 56 -2.274 5.391 11.352 1.00 35.42 C ATOM 912 CG LYS A 56 -2.361 6.895 11.612 1.00 61.12 C ATOM 913 CD LYS A 56 -2.163 7.243 13.070 1.00 74.42 C ATOM 914 CE LYS A 56 -2.321 8.741 13.294 1.00 21.11 C ATOM 915 NZ LYS A 56 -2.154 9.117 14.710 1.00 54.02 N ATOM 0 H LYS A 56 -2.239 3.030 10.461 1.00 42.04 H new ATOM 0 HA LYS A 56 -3.461 5.390 9.578 1.00 62.03 H new ATOM 0 HB2 LYS A 56 -3.027 4.879 11.951 1.00 35.42 H new ATOM 0 HB3 LYS A 56 -1.302 5.025 11.682 1.00 35.42 H new ATOM 0 HG2 LYS A 56 -1.608 7.408 11.014 1.00 61.12 H new ATOM 0 HG3 LYS A 56 -3.333 7.262 11.283 1.00 61.12 H new ATOM 0 HD2 LYS A 56 -2.886 6.701 13.679 1.00 74.42 H new ATOM 0 HD3 LYS A 56 -1.172 6.925 13.393 1.00 74.42 H new ATOM 0 HE2 LYS A 56 -1.588 9.276 12.690 1.00 21.11 H new ATOM 0 HE3 LYS A 56 -3.307 9.055 12.951 1.00 21.11 H new ATOM 0 HZ1 LYS A 56 -2.270 10.145 14.812 1.00 54.02 H new ATOM 0 HZ2 LYS A 56 -2.870 8.629 15.286 1.00 54.02 H new ATOM 0 HZ3 LYS A 56 -1.204 8.842 15.032 1.00 54.02 H new ATOM 929 N TRP A 57 -0.231 5.183 8.960 1.00 3.33 N ATOM 930 CA TRP A 57 0.807 5.822 8.180 1.00 43.45 C ATOM 931 C TRP A 57 0.530 5.680 6.689 1.00 44.43 C ATOM 932 O TRP A 57 1.009 6.465 5.882 1.00 52.23 O ATOM 933 CB TRP A 57 2.217 5.336 8.544 1.00 54.21 C ATOM 934 CG TRP A 57 2.580 3.928 8.153 1.00 2.21 C ATOM 935 CD1 TRP A 57 2.451 2.784 8.894 1.00 35.52 C ATOM 936 CD2 TRP A 57 3.176 3.538 6.921 1.00 61.23 C ATOM 937 NE1 TRP A 57 2.944 1.717 8.187 1.00 72.15 N ATOM 938 CE2 TRP A 57 3.390 2.156 6.973 1.00 64.43 C ATOM 939 CE3 TRP A 57 3.550 4.235 5.774 1.00 71.14 C ATOM 940 CZ2 TRP A 57 3.967 1.458 5.921 1.00 34.22 C ATOM 941 CZ3 TRP A 57 4.117 3.547 4.733 1.00 4.33 C ATOM 942 CH2 TRP A 57 4.322 2.174 4.812 1.00 71.14 C ATOM 0 H TRP A 57 0.043 4.322 9.432 1.00 3.33 H new ATOM 0 HA TRP A 57 0.783 6.882 8.433 1.00 43.45 H new ATOM 0 HB2 TRP A 57 2.937 6.011 8.082 1.00 54.21 H new ATOM 0 HB3 TRP A 57 2.339 5.429 9.623 1.00 54.21 H new ATOM 0 HD1 TRP A 57 2.025 2.730 9.885 1.00 35.52 H new ATOM 0 HE1 TRP A 57 2.973 0.752 8.515 1.00 72.15 H new ATOM 0 HE3 TRP A 57 3.395 5.302 5.706 1.00 71.14 H new ATOM 0 HZ2 TRP A 57 4.129 0.392 5.976 1.00 34.22 H new ATOM 0 HZ3 TRP A 57 4.409 4.079 3.839 1.00 4.33 H new ATOM 0 HH2 TRP A 57 4.773 1.660 3.976 1.00 71.14 H new ATOM 953 N ILE A 58 -0.259 4.682 6.334 1.00 12.42 N ATOM 954 CA ILE A 58 -0.666 4.492 4.964 1.00 70.30 C ATOM 955 C ILE A 58 -1.687 5.553 4.591 1.00 71.21 C ATOM 956 O ILE A 58 -1.628 6.120 3.507 1.00 11.35 O ATOM 957 CB ILE A 58 -1.199 3.056 4.701 1.00 13.22 C ATOM 958 CG1 ILE A 58 -0.073 2.033 4.868 1.00 24.44 C ATOM 959 CG2 ILE A 58 -1.776 2.946 3.319 1.00 62.33 C ATOM 960 CD1 ILE A 58 1.041 2.199 3.859 1.00 11.21 C ATOM 0 H ILE A 58 -0.630 3.989 6.984 1.00 12.42 H new ATOM 0 HA ILE A 58 0.209 4.604 4.324 1.00 70.30 H new ATOM 0 HB ILE A 58 -1.985 2.850 5.428 1.00 13.22 H new ATOM 0 HG12 ILE A 58 0.341 2.119 5.873 1.00 24.44 H new ATOM 0 HG13 ILE A 58 -0.488 1.029 4.779 1.00 24.44 H new ATOM 0 HG21 ILE A 58 -2.143 1.932 3.157 1.00 62.33 H new ATOM 0 HG22 ILE A 58 -2.600 3.651 3.212 1.00 62.33 H new ATOM 0 HG23 ILE A 58 -1.005 3.174 2.583 1.00 62.33 H new ATOM 0 HD11 ILE A 58 1.806 1.442 4.034 1.00 11.21 H new ATOM 0 HD12 ILE A 58 0.640 2.084 2.852 1.00 11.21 H new ATOM 0 HD13 ILE A 58 1.481 3.191 3.963 1.00 11.21 H new ATOM 972 N GLN A 59 -2.593 5.857 5.510 1.00 24.23 N ATOM 973 CA GLN A 59 -3.535 6.949 5.306 1.00 50.22 C ATOM 974 C GLN A 59 -2.775 8.245 5.033 1.00 23.51 C ATOM 975 O GLN A 59 -3.132 9.005 4.131 1.00 5.03 O ATOM 976 CB GLN A 59 -4.461 7.115 6.514 1.00 3.00 C ATOM 977 CG GLN A 59 -5.461 5.982 6.711 1.00 14.31 C ATOM 978 CD GLN A 59 -6.415 5.851 5.536 1.00 61.20 C ATOM 979 OE1 GLN A 59 -7.466 6.491 5.504 1.00 33.32 O ATOM 980 NE2 GLN A 59 -6.092 5.007 4.595 1.00 72.22 N ATOM 0 H GLN A 59 -2.696 5.367 6.398 1.00 24.23 H new ATOM 0 HA GLN A 59 -4.156 6.710 4.443 1.00 50.22 H new ATOM 0 HB2 GLN A 59 -3.851 7.203 7.413 1.00 3.00 H new ATOM 0 HB3 GLN A 59 -5.009 8.051 6.408 1.00 3.00 H new ATOM 0 HG2 GLN A 59 -4.923 5.044 6.847 1.00 14.31 H new ATOM 0 HG3 GLN A 59 -6.032 6.157 7.623 1.00 14.31 H new ATOM 0 HE21 GLN A 59 -5.213 4.492 4.651 1.00 72.22 H new ATOM 0 HE22 GLN A 59 -6.718 4.862 3.803 1.00 72.22 H new ATOM 989 N GLU A 60 -1.703 8.460 5.780 1.00 44.21 N ATOM 990 CA GLU A 60 -0.860 9.632 5.603 1.00 24.35 C ATOM 991 C GLU A 60 -0.061 9.540 4.289 1.00 61.02 C ATOM 992 O GLU A 60 0.218 10.555 3.638 1.00 45.14 O ATOM 993 CB GLU A 60 0.080 9.788 6.788 1.00 40.32 C ATOM 994 CG GLU A 60 -0.643 9.911 8.113 1.00 20.53 C ATOM 995 CD GLU A 60 0.291 10.150 9.256 1.00 33.12 C ATOM 996 OE1 GLU A 60 0.884 9.193 9.761 1.00 13.42 O ATOM 997 OE2 GLU A 60 0.454 11.326 9.662 1.00 3.14 O ATOM 0 H GLU A 60 -1.394 7.831 6.521 1.00 44.21 H new ATOM 0 HA GLU A 60 -1.502 10.511 5.548 1.00 24.35 H new ATOM 0 HB2 GLU A 60 0.751 8.930 6.826 1.00 40.32 H new ATOM 0 HB3 GLU A 60 0.701 10.671 6.637 1.00 40.32 H new ATOM 0 HG2 GLU A 60 -1.360 10.730 8.057 1.00 20.53 H new ATOM 0 HG3 GLU A 60 -1.213 9.000 8.298 1.00 20.53 H new ATOM 1004 N TYR A 61 0.300 8.320 3.914 1.00 54.31 N ATOM 1005 CA TYR A 61 1.010 8.048 2.672 1.00 62.23 C ATOM 1006 C TYR A 61 0.181 8.456 1.473 1.00 74.21 C ATOM 1007 O TYR A 61 0.653 9.201 0.605 1.00 11.41 O ATOM 1008 CB TYR A 61 1.390 6.560 2.572 1.00 64.20 C ATOM 1009 CG TYR A 61 2.009 6.162 1.255 1.00 44.24 C ATOM 1010 CD1 TYR A 61 3.302 6.546 0.912 1.00 24.13 C ATOM 1011 CD2 TYR A 61 1.292 5.400 0.353 1.00 63.13 C ATOM 1012 CE1 TYR A 61 3.852 6.178 -0.301 1.00 40.41 C ATOM 1013 CE2 TYR A 61 1.825 5.027 -0.847 1.00 13.41 C ATOM 1014 CZ TYR A 61 3.110 5.417 -1.180 1.00 53.45 C ATOM 1015 OH TYR A 61 3.648 5.044 -2.398 1.00 34.42 O ATOM 0 H TYR A 61 0.107 7.485 4.468 1.00 54.31 H new ATOM 0 HA TYR A 61 1.925 8.641 2.677 1.00 62.23 H new ATOM 0 HB2 TYR A 61 2.088 6.321 3.375 1.00 64.20 H new ATOM 0 HB3 TYR A 61 0.497 5.958 2.737 1.00 64.20 H new ATOM 0 HD1 TYR A 61 3.883 7.139 1.603 1.00 24.13 H new ATOM 0 HD2 TYR A 61 0.287 5.093 0.603 1.00 63.13 H new ATOM 0 HE1 TYR A 61 4.855 6.484 -0.559 1.00 40.41 H new ATOM 0 HE2 TYR A 61 1.245 4.429 -1.535 1.00 13.41 H new ATOM 0 HH TYR A 61 2.993 4.510 -2.895 1.00 34.42 H new ATOM 1025 N LEU A 62 -1.053 7.974 1.411 1.00 54.41 N ATOM 1026 CA LEU A 62 -1.896 8.322 0.297 1.00 12.34 C ATOM 1027 C LEU A 62 -2.373 9.743 0.378 1.00 44.14 C ATOM 1028 O LEU A 62 -2.592 10.361 -0.642 1.00 54.55 O ATOM 1029 CB LEU A 62 -3.055 7.351 0.023 1.00 73.45 C ATOM 1030 CG LEU A 62 -2.672 5.906 -0.347 1.00 21.55 C ATOM 1031 CD1 LEU A 62 -2.494 5.045 0.856 1.00 42.12 C ATOM 1032 CD2 LEU A 62 -3.637 5.306 -1.349 1.00 2.34 C ATOM 0 H LEU A 62 -1.476 7.357 2.104 1.00 54.41 H new ATOM 0 HA LEU A 62 -1.245 8.224 -0.572 1.00 12.34 H new ATOM 0 HB2 LEU A 62 -3.689 7.319 0.909 1.00 73.45 H new ATOM 0 HB3 LEU A 62 -3.659 7.761 -0.786 1.00 73.45 H new ATOM 0 HG LEU A 62 -1.700 5.951 -0.837 1.00 21.55 H new ATOM 0 HD11 LEU A 62 -2.225 4.036 0.544 1.00 42.12 H new ATOM 0 HD12 LEU A 62 -1.702 5.455 1.483 1.00 42.12 H new ATOM 0 HD13 LEU A 62 -3.425 5.014 1.422 1.00 42.12 H new ATOM 0 HD21 LEU A 62 -3.331 4.286 -1.583 1.00 2.34 H new ATOM 0 HD22 LEU A 62 -4.641 5.295 -0.926 1.00 2.34 H new ATOM 0 HD23 LEU A 62 -3.634 5.904 -2.260 1.00 2.34 H new ATOM 1044 N GLU A 63 -2.521 10.272 1.594 1.00 20.34 N ATOM 1045 CA GLU A 63 -2.874 11.674 1.772 1.00 0.43 C ATOM 1046 C GLU A 63 -1.840 12.520 1.044 1.00 42.44 C ATOM 1047 O GLU A 63 -2.173 13.403 0.254 1.00 71.34 O ATOM 1048 CB GLU A 63 -2.851 12.031 3.250 1.00 22.50 C ATOM 1049 CG GLU A 63 -3.195 13.471 3.527 1.00 24.44 C ATOM 1050 CD GLU A 63 -3.051 13.833 4.975 1.00 53.02 C ATOM 1051 OE1 GLU A 63 -3.993 13.608 5.752 1.00 32.32 O ATOM 1052 OE2 GLU A 63 -1.986 14.352 5.363 1.00 34.35 O ATOM 0 H GLU A 63 -2.402 9.751 2.463 1.00 20.34 H new ATOM 0 HA GLU A 63 -3.873 11.857 1.376 1.00 0.43 H new ATOM 0 HB2 GLU A 63 -3.554 11.389 3.781 1.00 22.50 H new ATOM 0 HB3 GLU A 63 -1.860 11.819 3.651 1.00 22.50 H new ATOM 0 HG2 GLU A 63 -2.550 14.116 2.930 1.00 24.44 H new ATOM 0 HG3 GLU A 63 -4.220 13.663 3.209 1.00 24.44 H new ATOM 1059 N LYS A 64 -0.595 12.203 1.310 1.00 74.42 N ATOM 1060 CA LYS A 64 0.545 12.827 0.694 1.00 63.34 C ATOM 1061 C LYS A 64 0.479 12.706 -0.827 1.00 52.43 C ATOM 1062 O LYS A 64 0.266 13.684 -1.531 1.00 25.12 O ATOM 1063 CB LYS A 64 1.789 12.111 1.173 1.00 4.23 C ATOM 1064 CG LYS A 64 3.070 12.603 0.579 1.00 63.53 C ATOM 1065 CD LYS A 64 3.407 13.987 1.088 1.00 2.43 C ATOM 1066 CE LYS A 64 4.730 14.477 0.559 1.00 64.01 C ATOM 1067 NZ LYS A 64 5.052 15.814 1.078 1.00 3.12 N ATOM 0 H LYS A 64 -0.343 11.480 1.984 1.00 74.42 H new ATOM 0 HA LYS A 64 0.560 13.883 0.963 1.00 63.34 H new ATOM 0 HB2 LYS A 64 1.849 12.205 2.257 1.00 4.23 H new ATOM 0 HB3 LYS A 64 1.687 11.049 0.950 1.00 4.23 H new ATOM 0 HG2 LYS A 64 3.878 11.914 0.826 1.00 63.53 H new ATOM 0 HG3 LYS A 64 2.988 12.621 -0.508 1.00 63.53 H new ATOM 0 HD2 LYS A 64 2.620 14.682 0.796 1.00 2.43 H new ATOM 0 HD3 LYS A 64 3.434 13.976 2.178 1.00 2.43 H new ATOM 0 HE2 LYS A 64 5.517 13.777 0.839 1.00 64.01 H new ATOM 0 HE3 LYS A 64 4.700 14.505 -0.530 1.00 64.01 H new ATOM 0 HZ1 LYS A 64 5.968 16.123 0.696 1.00 3.12 H new ATOM 0 HZ2 LYS A 64 4.312 16.486 0.790 1.00 3.12 H new ATOM 0 HZ3 LYS A 64 5.104 15.780 2.116 1.00 3.12 H new ATOM 1081 N ALA A 65 0.648 11.481 -1.299 1.00 25.25 N ATOM 1082 CA ALA A 65 0.689 11.159 -2.731 1.00 32.43 C ATOM 1083 C ALA A 65 -0.538 11.632 -3.524 1.00 53.42 C ATOM 1084 O ALA A 65 -0.404 11.995 -4.694 1.00 43.45 O ATOM 1085 CB ALA A 65 0.882 9.670 -2.931 1.00 45.21 C ATOM 0 H ALA A 65 0.763 10.666 -0.696 1.00 25.25 H new ATOM 0 HA ALA A 65 1.539 11.713 -3.128 1.00 32.43 H new ATOM 0 HB1 ALA A 65 0.910 9.447 -3.998 1.00 45.21 H new ATOM 0 HB2 ALA A 65 1.820 9.360 -2.470 1.00 45.21 H new ATOM 0 HB3 ALA A 65 0.055 9.131 -2.469 1.00 45.21 H new ATOM 1091 N LEU A 66 -1.709 11.634 -2.919 1.00 34.14 N ATOM 1092 CA LEU A 66 -2.903 12.052 -3.637 1.00 54.14 C ATOM 1093 C LEU A 66 -3.068 13.571 -3.628 1.00 11.15 C ATOM 1094 O LEU A 66 -3.446 14.170 -4.643 1.00 10.04 O ATOM 1095 CB LEU A 66 -4.170 11.370 -3.101 1.00 53.11 C ATOM 1096 CG LEU A 66 -4.206 9.832 -3.172 1.00 23.41 C ATOM 1097 CD1 LEU A 66 -5.513 9.304 -2.609 1.00 33.22 C ATOM 1098 CD2 LEU A 66 -4.002 9.342 -4.600 1.00 50.31 C ATOM 0 H LEU A 66 -1.862 11.357 -1.949 1.00 34.14 H new ATOM 0 HA LEU A 66 -2.766 11.732 -4.670 1.00 54.14 H new ATOM 0 HB2 LEU A 66 -4.303 11.667 -2.061 1.00 53.11 H new ATOM 0 HB3 LEU A 66 -5.026 11.757 -3.654 1.00 53.11 H new ATOM 0 HG LEU A 66 -3.386 9.448 -2.565 1.00 23.41 H new ATOM 0 HD11 LEU A 66 -5.521 8.216 -2.667 1.00 33.22 H new ATOM 0 HD12 LEU A 66 -5.612 9.612 -1.568 1.00 33.22 H new ATOM 0 HD13 LEU A 66 -6.346 9.704 -3.187 1.00 33.22 H new ATOM 0 HD21 LEU A 66 -4.032 8.253 -4.619 1.00 50.31 H new ATOM 0 HD22 LEU A 66 -4.793 9.738 -5.237 1.00 50.31 H new ATOM 0 HD23 LEU A 66 -3.035 9.684 -4.967 1.00 50.31 H new ATOM 1110 N ASN A 67 -2.755 14.203 -2.501 1.00 14.40 N ATOM 1111 CA ASN A 67 -2.898 15.662 -2.380 1.00 54.23 C ATOM 1112 C ASN A 67 -1.662 16.353 -2.990 1.00 12.05 C ATOM 1113 O ASN A 67 -1.591 17.572 -3.102 1.00 71.24 O ATOM 1114 CB ASN A 67 -3.088 16.057 -0.901 1.00 62.24 C ATOM 1115 CG ASN A 67 -3.469 17.513 -0.699 1.00 71.45 C ATOM 1116 OD1 ASN A 67 -4.126 18.118 -1.539 1.00 33.51 O ATOM 1117 ND2 ASN A 67 -3.092 18.074 0.419 1.00 54.44 N ATOM 0 H ASN A 67 -2.404 13.740 -1.663 1.00 14.40 H new ATOM 0 HA ASN A 67 -3.782 15.990 -2.928 1.00 54.23 H new ATOM 0 HB2 ASN A 67 -3.860 15.425 -0.462 1.00 62.24 H new ATOM 0 HB3 ASN A 67 -2.164 15.854 -0.359 1.00 62.24 H new ATOM 0 HD21 ASN A 67 -3.344 19.043 0.614 1.00 54.44 H new ATOM 0 HD22 ASN A 67 -2.546 17.543 1.097 1.00 54.44 H new ATOM 1124 N LYS A 68 -0.682 15.532 -3.332 1.00 51.35 N ATOM 1125 CA LYS A 68 0.528 15.935 -4.024 1.00 5.53 C ATOM 1126 C LYS A 68 0.188 16.578 -5.362 1.00 63.44 C ATOM 1127 O LYS A 68 -0.075 15.843 -6.343 1.00 38.51 O ATOM 1128 CB LYS A 68 1.402 14.711 -4.244 1.00 60.04 C ATOM 1129 CG LYS A 68 2.698 14.963 -4.970 1.00 65.15 C ATOM 1130 CD LYS A 68 3.447 13.677 -5.117 1.00 13.52 C ATOM 1131 CE LYS A 68 4.735 13.848 -5.889 1.00 74.20 C ATOM 1132 NZ LYS A 68 5.434 12.557 -6.047 1.00 63.31 N ATOM 1133 OXT LYS A 68 0.180 17.811 -5.446 1.00 38.51 O ATOM 0 H LYS A 68 -0.710 14.533 -3.128 1.00 51.35 H new ATOM 0 HA LYS A 68 1.062 16.667 -3.419 1.00 5.53 H new ATOM 0 HB2 LYS A 68 1.629 14.269 -3.274 1.00 60.04 H new ATOM 0 HB3 LYS A 68 0.829 13.973 -4.805 1.00 60.04 H new ATOM 0 HG2 LYS A 68 2.499 15.394 -5.951 1.00 65.15 H new ATOM 0 HG3 LYS A 68 3.300 15.686 -4.420 1.00 65.15 H new ATOM 0 HD2 LYS A 68 3.669 13.274 -4.129 1.00 13.52 H new ATOM 0 HD3 LYS A 68 2.816 12.948 -5.625 1.00 13.52 H new ATOM 0 HE2 LYS A 68 4.521 14.272 -6.870 1.00 74.20 H new ATOM 0 HE3 LYS A 68 5.383 14.555 -5.370 1.00 74.20 H new ATOM 0 HZ1 LYS A 68 6.315 12.702 -6.580 1.00 63.31 H new ATOM 0 HZ2 LYS A 68 5.657 12.166 -5.109 1.00 63.31 H new ATOM 0 HZ3 LYS A 68 4.823 11.892 -6.563 1.00 63.31 H new