USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=6 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 33 ASN : amide:sc= 0.266 K(o=0.59,f=-1.9!) USER MOD Set 1.2: A 34 CYS SG : rot 48:sc= 0.32 USER MOD Set 2.1: A 31 THR OG1 : rot 84:sc= 1.22 USER MOD Set 2.2: A 37 GLN : amide:sc= -0.0676 K(o=1.1,f=-3) USER MOD Single : A 16 SER OG : rot -38:sc= 0.388 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0.0662 K(o=0.066,f=-2.9!) 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+ 157:sc= -0.0981 (180deg=-0.474) USER MOD Single : A 30 ASN : amide:sc= -0.0137 X(o=-0.014,f=-0.1) 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=-0.27) USER MOD Single : A 45 ASN : amide:sc= -2.95 X(o=-2.9,f=-3!) USER MOD Single : A 46 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.039) 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= -0.162 X(o=-0.16,f=-0.051) 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= 0 X(o=0,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 165:sc= -0.0532 (180deg=-0.328) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 10 -4.978 -9.453 -6.170 1.00 72.43 N ATOM 150 CA PRO A 10 -3.498 -9.495 -6.045 1.00 3.54 C ATOM 151 C PRO A 10 -3.011 -9.903 -4.650 1.00 13.32 C ATOM 152 O PRO A 10 -2.102 -10.720 -4.518 1.00 11.54 O ATOM 153 CB PRO A 10 -3.056 -8.063 -6.404 1.00 5.12 C ATOM 154 CG PRO A 10 -4.159 -7.536 -7.261 1.00 43.24 C ATOM 155 CD PRO A 10 -5.431 -8.191 -6.787 1.00 10.20 C ATOM 0 HA PRO A 10 -3.068 -10.255 -6.697 1.00 3.54 H new ATOM 0 HB2 PRO A 10 -2.921 -7.453 -5.511 1.00 5.12 H new ATOM 0 HB3 PRO A 10 -2.105 -8.063 -6.936 1.00 5.12 H new ATOM 0 HG2 PRO A 10 -4.229 -6.451 -7.178 1.00 43.24 H new ATOM 0 HG3 PRO A 10 -3.975 -7.764 -8.311 1.00 43.24 H new ATOM 0 HD2 PRO A 10 -5.959 -7.563 -6.069 1.00 10.20 H new ATOM 0 HD3 PRO A 10 -6.117 -8.375 -7.614 1.00 10.20 H new ATOM 163 N CYS A 11 -3.625 -9.356 -3.629 1.00 24.23 N ATOM 164 CA CYS A 11 -3.277 -9.686 -2.264 1.00 40.42 C ATOM 165 C CYS A 11 -4.521 -9.940 -1.454 1.00 13.35 C ATOM 166 O CYS A 11 -5.424 -9.104 -1.419 1.00 51.03 O ATOM 167 CB CYS A 11 -2.478 -8.558 -1.607 1.00 2.42 C ATOM 168 SG CYS A 11 -0.845 -8.235 -2.337 1.00 34.43 S ATOM 0 H CYS A 11 -4.377 -8.672 -3.718 1.00 24.23 H new ATOM 0 HA CYS A 11 -2.662 -10.586 -2.291 1.00 40.42 H new ATOM 0 HB2 CYS A 11 -3.067 -7.642 -1.655 1.00 2.42 H new ATOM 0 HB3 CYS A 11 -2.345 -8.796 -0.552 1.00 2.42 H new ATOM 173 N ARG A 12 -4.593 -11.091 -0.837 1.00 21.43 N ATOM 174 CA ARG A 12 -5.693 -11.397 0.053 1.00 32.51 C ATOM 175 C ARG A 12 -5.299 -11.081 1.476 1.00 12.10 C ATOM 176 O ARG A 12 -6.133 -10.721 2.295 1.00 72.01 O ATOM 177 CB ARG A 12 -6.137 -12.853 -0.078 1.00 70.14 C ATOM 178 CG ARG A 12 -6.715 -13.187 -1.434 1.00 60.01 C ATOM 179 CD ARG A 12 -7.138 -14.638 -1.514 1.00 35.50 C ATOM 180 NE ARG A 12 -7.796 -14.942 -2.788 1.00 35.05 N ATOM 181 CZ ARG A 12 -7.907 -16.157 -3.340 1.00 2.12 C ATOM 182 NH1 ARG A 12 -7.313 -17.207 -2.787 1.00 74.43 N ATOM 183 NH2 ARG A 12 -8.608 -16.312 -4.463 1.00 22.32 N ATOM 0 H ARG A 12 -3.903 -11.836 -0.932 1.00 21.43 H new ATOM 0 HA ARG A 12 -6.544 -10.777 -0.229 1.00 32.51 H new ATOM 0 HB2 ARG A 12 -5.284 -13.504 0.115 1.00 70.14 H new ATOM 0 HB3 ARG A 12 -6.881 -13.068 0.689 1.00 70.14 H new ATOM 0 HG2 ARG A 12 -7.573 -12.545 -1.633 1.00 60.01 H new ATOM 0 HG3 ARG A 12 -5.975 -12.979 -2.207 1.00 60.01 H new ATOM 0 HD2 ARG A 12 -6.264 -15.279 -1.394 1.00 35.50 H new ATOM 0 HD3 ARG A 12 -7.816 -14.865 -0.691 1.00 35.50 H new ATOM 0 HE ARG A 12 -8.205 -14.160 -3.299 1.00 35.05 H new ATOM 0 HH11 ARG A 12 -6.766 -17.093 -1.934 1.00 74.43 H new ATOM 0 HH12 ARG A 12 -7.404 -18.128 -3.215 1.00 74.43 H new ATOM 0 HH21 ARG A 12 -9.058 -15.507 -4.899 1.00 22.32 H new ATOM 0 HH22 ARG A 12 -8.695 -17.236 -4.887 1.00 22.32 H new ATOM 197 N PHE A 13 -4.020 -11.208 1.757 1.00 43.31 N ATOM 198 CA PHE A 13 -3.496 -10.895 3.062 1.00 74.20 C ATOM 199 C PHE A 13 -2.613 -9.671 2.945 1.00 24.24 C ATOM 200 O PHE A 13 -1.990 -9.446 1.898 1.00 63.21 O ATOM 201 CB PHE A 13 -2.692 -12.082 3.657 1.00 43.30 C ATOM 202 CG PHE A 13 -1.423 -12.446 2.904 1.00 52.10 C ATOM 203 CD1 PHE A 13 -1.459 -13.311 1.828 1.00 21.40 C ATOM 204 CD2 PHE A 13 -0.194 -11.913 3.284 1.00 23.24 C ATOM 205 CE1 PHE A 13 -0.304 -13.641 1.144 1.00 72.11 C ATOM 206 CE2 PHE A 13 0.962 -12.238 2.602 1.00 25.22 C ATOM 207 CZ PHE A 13 0.907 -13.103 1.531 1.00 14.24 C ATOM 0 H PHE A 13 -3.320 -11.530 1.089 1.00 43.31 H new ATOM 0 HA PHE A 13 -4.328 -10.699 3.739 1.00 74.20 H new ATOM 0 HB2 PHE A 13 -2.428 -11.841 4.687 1.00 43.30 H new ATOM 0 HB3 PHE A 13 -3.340 -12.958 3.690 1.00 43.30 H new ATOM 0 HD1 PHE A 13 -2.402 -13.735 1.517 1.00 21.40 H new ATOM 0 HD2 PHE A 13 -0.144 -11.236 4.124 1.00 23.24 H new ATOM 0 HE1 PHE A 13 -0.349 -14.321 0.306 1.00 72.11 H new ATOM 0 HE2 PHE A 13 1.907 -11.815 2.908 1.00 25.22 H new ATOM 0 HZ PHE A 13 1.809 -13.360 0.996 1.00 14.24 H new ATOM 217 N PHE A 14 -2.573 -8.882 3.974 1.00 35.00 N ATOM 218 CA PHE A 14 -1.749 -7.701 4.012 1.00 71.43 C ATOM 219 C PHE A 14 -1.043 -7.666 5.349 1.00 52.42 C ATOM 220 O PHE A 14 -1.574 -8.158 6.345 1.00 31.11 O ATOM 221 CB PHE A 14 -2.612 -6.444 3.884 1.00 74.25 C ATOM 222 CG PHE A 14 -3.535 -6.379 2.691 1.00 50.12 C ATOM 223 CD1 PHE A 14 -3.065 -6.022 1.448 1.00 61.31 C ATOM 224 CD2 PHE A 14 -4.885 -6.677 2.828 1.00 13.55 C ATOM 225 CE1 PHE A 14 -3.912 -5.961 0.364 1.00 4.34 C ATOM 226 CE2 PHE A 14 -5.736 -6.619 1.749 1.00 25.45 C ATOM 227 CZ PHE A 14 -5.250 -6.259 0.513 1.00 72.24 C ATOM 0 H PHE A 14 -3.116 -9.037 4.824 1.00 35.00 H new ATOM 0 HA PHE A 14 -1.036 -7.727 3.188 1.00 71.43 H new ATOM 0 HB2 PHE A 14 -3.215 -6.351 4.787 1.00 74.25 H new ATOM 0 HB3 PHE A 14 -1.951 -5.578 3.851 1.00 74.25 H new ATOM 0 HD1 PHE A 14 -2.019 -5.787 1.321 1.00 61.31 H new ATOM 0 HD2 PHE A 14 -5.272 -6.958 3.796 1.00 13.55 H new ATOM 0 HE1 PHE A 14 -3.527 -5.679 -0.605 1.00 4.34 H new ATOM 0 HE2 PHE A 14 -6.783 -6.855 1.871 1.00 25.45 H new ATOM 0 HZ PHE A 14 -5.914 -6.210 -0.337 1.00 72.24 H new ATOM 237 N GLU A 15 0.136 -7.123 5.373 1.00 72.24 N ATOM 238 CA GLU A 15 0.876 -6.960 6.562 1.00 73.12 C ATOM 239 C GLU A 15 0.406 -5.680 7.239 1.00 40.01 C ATOM 240 O GLU A 15 0.274 -4.629 6.595 1.00 32.44 O ATOM 241 CB GLU A 15 2.358 -6.907 6.209 1.00 65.40 C ATOM 242 CG GLU A 15 3.288 -6.686 7.368 1.00 2.11 C ATOM 243 CD GLU A 15 3.154 -7.722 8.444 1.00 25.32 C ATOM 244 OE1 GLU A 15 3.857 -8.746 8.389 1.00 72.14 O ATOM 245 OE2 GLU A 15 2.341 -7.515 9.368 1.00 25.51 O ATOM 0 H GLU A 15 0.611 -6.776 4.540 1.00 72.24 H new ATOM 0 HA GLU A 15 0.724 -7.791 7.251 1.00 73.12 H new ATOM 0 HB2 GLU A 15 2.631 -7.841 5.719 1.00 65.40 H new ATOM 0 HB3 GLU A 15 2.513 -6.109 5.483 1.00 65.40 H new ATOM 0 HG2 GLU A 15 4.315 -6.681 7.004 1.00 2.11 H new ATOM 0 HG3 GLU A 15 3.097 -5.702 7.795 1.00 2.11 H new ATOM 252 N SER A 16 0.145 -5.765 8.510 1.00 64.40 N ATOM 253 CA SER A 16 -0.388 -4.656 9.244 1.00 2.31 C ATOM 254 C SER A 16 0.640 -4.169 10.271 1.00 70.44 C ATOM 255 O SER A 16 0.332 -3.371 11.155 1.00 13.51 O ATOM 256 CB SER A 16 -1.705 -5.098 9.921 1.00 23.13 C ATOM 257 OG SER A 16 -2.379 -4.024 10.565 1.00 4.22 O ATOM 0 H SER A 16 0.296 -6.606 9.067 1.00 64.40 H new ATOM 0 HA SER A 16 -0.602 -3.823 8.575 1.00 2.31 H new ATOM 0 HB2 SER A 16 -2.364 -5.538 9.172 1.00 23.13 H new ATOM 0 HB3 SER A 16 -1.489 -5.877 10.653 1.00 23.13 H new ATOM 0 HG SER A 16 -1.722 -3.432 10.987 1.00 4.22 H new ATOM 263 N HIS A 17 1.862 -4.647 10.141 1.00 0.33 N ATOM 264 CA HIS A 17 2.951 -4.275 11.051 1.00 12.13 C ATOM 265 C HIS A 17 4.105 -3.650 10.285 1.00 52.24 C ATOM 266 O HIS A 17 5.246 -3.672 10.743 1.00 22.42 O ATOM 267 CB HIS A 17 3.454 -5.516 11.808 1.00 42.34 C ATOM 268 CG HIS A 17 2.457 -6.106 12.747 1.00 62.54 C ATOM 269 ND1 HIS A 17 2.491 -5.891 14.101 1.00 13.11 N ATOM 270 CD2 HIS A 17 1.399 -6.915 12.527 1.00 11.11 C ATOM 271 CE1 HIS A 17 1.502 -6.534 14.673 1.00 55.31 C ATOM 272 NE2 HIS A 17 0.819 -7.167 13.742 1.00 52.11 N ATOM 0 H HIS A 17 2.137 -5.302 9.409 1.00 0.33 H new ATOM 0 HA HIS A 17 2.564 -3.545 11.762 1.00 12.13 H new ATOM 0 HB2 HIS A 17 3.747 -6.275 11.083 1.00 42.34 H new ATOM 0 HB3 HIS A 17 4.349 -5.247 12.368 1.00 42.34 H new ATOM 0 HD2 HIS A 17 1.071 -7.293 11.570 1.00 11.11 H new ATOM 0 HE1 HIS A 17 1.284 -6.543 15.731 1.00 55.31 H new ATOM 0 HE2 HIS A 17 -0.004 -7.748 13.899 1.00 52.11 H new ATOM 281 N VAL A 18 3.800 -3.054 9.155 1.00 52.30 N ATOM 282 CA VAL A 18 4.831 -2.493 8.291 1.00 45.52 C ATOM 283 C VAL A 18 5.352 -1.164 8.839 1.00 71.14 C ATOM 284 O VAL A 18 4.586 -0.369 9.405 1.00 61.24 O ATOM 285 CB VAL A 18 4.311 -2.252 6.857 1.00 31.12 C ATOM 286 CG1 VAL A 18 5.458 -1.891 5.911 1.00 63.24 C ATOM 287 CG2 VAL A 18 3.554 -3.445 6.342 1.00 42.11 C ATOM 0 H VAL A 18 2.848 -2.942 8.807 1.00 52.30 H new ATOM 0 HA VAL A 18 5.637 -3.227 8.265 1.00 45.52 H new ATOM 0 HB VAL A 18 3.622 -1.409 6.895 1.00 31.12 H new ATOM 0 HG11 VAL A 18 5.064 -1.727 4.908 1.00 63.24 H new ATOM 0 HG12 VAL A 18 5.947 -0.982 6.262 1.00 63.24 H new ATOM 0 HG13 VAL A 18 6.181 -2.706 5.888 1.00 63.24 H new ATOM 0 HG21 VAL A 18 3.201 -3.243 5.331 1.00 42.11 H new ATOM 0 HG22 VAL A 18 4.210 -4.315 6.331 1.00 42.11 H new ATOM 0 HG23 VAL A 18 2.701 -3.642 6.991 1.00 42.11 H new ATOM 297 N ALA A 19 6.638 -0.939 8.677 1.00 25.03 N ATOM 298 CA ALA A 19 7.267 0.295 9.058 1.00 73.13 C ATOM 299 C ALA A 19 7.586 1.124 7.810 1.00 50.10 C ATOM 300 O ALA A 19 8.155 0.611 6.848 1.00 3.35 O ATOM 301 CB ALA A 19 8.535 0.013 9.852 1.00 61.14 C ATOM 0 H ALA A 19 7.279 -1.620 8.271 1.00 25.03 H new ATOM 0 HA ALA A 19 6.585 0.864 9.690 1.00 73.13 H new ATOM 0 HB1 ALA A 19 9.004 0.955 10.136 1.00 61.14 H new ATOM 0 HB2 ALA A 19 8.284 -0.552 10.750 1.00 61.14 H new ATOM 0 HB3 ALA A 19 9.226 -0.566 9.240 1.00 61.14 H new ATOM 307 N ARG A 20 7.227 2.400 7.838 1.00 13.23 N ATOM 308 CA ARG A 20 7.476 3.336 6.720 1.00 62.40 C ATOM 309 C ARG A 20 8.977 3.530 6.488 1.00 64.03 C ATOM 310 O ARG A 20 9.412 3.813 5.382 1.00 31.11 O ATOM 311 CB ARG A 20 6.779 4.684 6.999 1.00 31.53 C ATOM 312 CG ARG A 20 7.056 5.830 6.004 1.00 2.41 C ATOM 313 CD ARG A 20 6.672 5.520 4.549 1.00 74.25 C ATOM 314 NE ARG A 20 6.880 6.703 3.701 1.00 4.53 N ATOM 315 CZ ARG A 20 7.178 6.698 2.396 1.00 11.41 C ATOM 316 NH1 ARG A 20 7.375 5.548 1.743 1.00 31.40 N ATOM 317 NH2 ARG A 20 7.292 7.851 1.755 1.00 13.32 N ATOM 0 H ARG A 20 6.753 2.829 8.633 1.00 13.23 H new ATOM 0 HA ARG A 20 7.058 2.909 5.808 1.00 62.40 H new ATOM 0 HB2 ARG A 20 5.703 4.511 7.027 1.00 31.53 H new ATOM 0 HB3 ARG A 20 7.073 5.019 7.994 1.00 31.53 H new ATOM 0 HG2 ARG A 20 6.510 6.716 6.329 1.00 2.41 H new ATOM 0 HG3 ARG A 20 8.117 6.078 6.041 1.00 2.41 H new ATOM 0 HD2 ARG A 20 7.271 4.688 4.177 1.00 74.25 H new ATOM 0 HD3 ARG A 20 5.629 5.208 4.500 1.00 74.25 H new ATOM 0 HE ARG A 20 6.789 7.614 4.150 1.00 4.53 H new ATOM 0 HH11 ARG A 20 7.299 4.660 2.239 1.00 31.40 H new ATOM 0 HH12 ARG A 20 7.601 5.559 0.749 1.00 31.40 H new ATOM 0 HH21 ARG A 20 7.153 8.729 2.256 1.00 13.32 H new ATOM 0 HH22 ARG A 20 7.519 7.861 0.761 1.00 13.32 H new ATOM 331 N ALA A 21 9.754 3.348 7.524 1.00 71.34 N ATOM 332 CA ALA A 21 11.191 3.485 7.414 1.00 2.14 C ATOM 333 C ALA A 21 11.824 2.204 6.867 1.00 51.43 C ATOM 334 O ALA A 21 13.011 2.173 6.552 1.00 54.44 O ATOM 335 CB ALA A 21 11.788 3.844 8.761 1.00 63.40 C ATOM 0 H ALA A 21 9.420 3.104 8.456 1.00 71.34 H new ATOM 0 HA ALA A 21 11.406 4.290 6.711 1.00 2.14 H new ATOM 0 HB1 ALA A 21 12.869 3.944 8.665 1.00 63.40 H new ATOM 0 HB2 ALA A 21 11.365 4.788 9.106 1.00 63.40 H new ATOM 0 HB3 ALA A 21 11.559 3.059 9.481 1.00 63.40 H new ATOM 341 N ASN A 22 11.029 1.156 6.742 1.00 73.31 N ATOM 342 CA ASN A 22 11.547 -0.127 6.291 1.00 75.42 C ATOM 343 C ASN A 22 11.047 -0.449 4.876 1.00 33.20 C ATOM 344 O ASN A 22 11.366 -1.486 4.320 1.00 13.44 O ATOM 345 CB ASN A 22 11.147 -1.241 7.287 1.00 13.22 C ATOM 346 CG ASN A 22 11.799 -2.603 7.013 1.00 31.41 C ATOM 347 OD1 ASN A 22 12.927 -2.694 6.483 1.00 73.15 O ATOM 348 ND2 ASN A 22 11.117 -3.658 7.380 1.00 0.43 N ATOM 0 H ASN A 22 10.029 1.165 6.944 1.00 73.31 H new ATOM 0 HA ASN A 22 12.635 -0.071 6.254 1.00 75.42 H new ATOM 0 HB2 ASN A 22 11.412 -0.922 8.295 1.00 13.22 H new ATOM 0 HB3 ASN A 22 10.064 -1.360 7.264 1.00 13.22 H new ATOM 0 HD21 ASN A 22 11.504 -4.591 7.236 1.00 0.43 H new ATOM 0 HD22 ASN A 22 10.199 -3.547 7.810 1.00 0.43 H new ATOM 355 N VAL A 23 10.274 0.444 4.288 1.00 54.01 N ATOM 356 CA VAL A 23 9.787 0.220 2.938 1.00 4.43 C ATOM 357 C VAL A 23 10.672 0.936 1.902 1.00 41.03 C ATOM 358 O VAL A 23 11.005 2.109 2.057 1.00 41.54 O ATOM 359 CB VAL A 23 8.281 0.616 2.769 1.00 10.35 C ATOM 360 CG1 VAL A 23 8.034 2.081 3.092 1.00 23.01 C ATOM 361 CG2 VAL A 23 7.795 0.294 1.371 1.00 62.21 C ATOM 0 H VAL A 23 9.972 1.320 4.715 1.00 54.01 H new ATOM 0 HA VAL A 23 9.850 -0.853 2.755 1.00 4.43 H new ATOM 0 HB VAL A 23 7.712 0.024 3.486 1.00 10.35 H new ATOM 0 HG11 VAL A 23 6.976 2.309 2.961 1.00 23.01 H new ATOM 0 HG12 VAL A 23 8.323 2.280 4.124 1.00 23.01 H new ATOM 0 HG13 VAL A 23 8.626 2.706 2.423 1.00 23.01 H new ATOM 0 HG21 VAL A 23 6.747 0.577 1.276 1.00 62.21 H new ATOM 0 HG22 VAL A 23 8.388 0.848 0.643 1.00 62.21 H new ATOM 0 HG23 VAL A 23 7.900 -0.775 1.186 1.00 62.21 H new ATOM 371 N LYS A 24 11.077 0.204 0.872 1.00 72.20 N ATOM 372 CA LYS A 24 11.902 0.768 -0.204 1.00 61.50 C ATOM 373 C LYS A 24 11.045 1.306 -1.320 1.00 21.20 C ATOM 374 O LYS A 24 11.378 2.306 -1.962 1.00 13.51 O ATOM 375 CB LYS A 24 12.842 -0.288 -0.812 1.00 22.44 C ATOM 376 CG LYS A 24 12.127 -1.499 -1.399 1.00 3.10 C ATOM 377 CD LYS A 24 12.989 -2.292 -2.355 1.00 4.04 C ATOM 378 CE LYS A 24 13.372 -1.441 -3.553 1.00 64.21 C ATOM 379 NZ LYS A 24 14.121 -2.213 -4.573 1.00 12.24 N ATOM 0 H LYS A 24 10.850 -0.783 0.753 1.00 72.20 H new ATOM 0 HA LYS A 24 12.486 1.569 0.249 1.00 61.50 H new ATOM 0 HB2 LYS A 24 13.439 0.181 -1.594 1.00 22.44 H new ATOM 0 HB3 LYS A 24 13.535 -0.627 -0.042 1.00 22.44 H new ATOM 0 HG2 LYS A 24 11.802 -2.150 -0.587 1.00 3.10 H new ATOM 0 HG3 LYS A 24 11.229 -1.166 -1.920 1.00 3.10 H new ATOM 0 HD2 LYS A 24 13.888 -2.637 -1.844 1.00 4.04 H new ATOM 0 HD3 LYS A 24 12.451 -3.180 -2.688 1.00 4.04 H new ATOM 0 HE2 LYS A 24 12.471 -1.025 -4.004 1.00 64.21 H new ATOM 0 HE3 LYS A 24 13.979 -0.599 -3.219 1.00 64.21 H new ATOM 0 HZ1 LYS A 24 14.361 -1.592 -5.372 1.00 12.24 H new ATOM 0 HZ2 LYS A 24 14.995 -2.589 -4.152 1.00 12.24 H new ATOM 0 HZ3 LYS A 24 13.534 -3.001 -4.912 1.00 12.24 H new ATOM 393 N HIS A 25 9.950 0.655 -1.535 1.00 55.32 N ATOM 394 CA HIS A 25 9.134 0.888 -2.680 1.00 12.53 C ATOM 395 C HIS A 25 7.706 0.494 -2.402 1.00 20.22 C ATOM 396 O HIS A 25 7.400 -0.690 -2.236 1.00 4.25 O ATOM 397 CB HIS A 25 9.751 0.107 -3.852 1.00 32.55 C ATOM 398 CG HIS A 25 8.935 -0.020 -5.084 1.00 72.34 C ATOM 399 ND1 HIS A 25 8.322 1.026 -5.738 1.00 3.33 N ATOM 400 CD2 HIS A 25 8.631 -1.116 -5.766 1.00 13.15 C ATOM 401 CE1 HIS A 25 7.664 0.557 -6.775 1.00 65.12 C ATOM 402 NE2 HIS A 25 7.836 -0.748 -6.813 1.00 72.13 N ATOM 0 H HIS A 25 9.591 -0.066 -0.909 1.00 55.32 H new ATOM 0 HA HIS A 25 9.104 1.947 -2.936 1.00 12.53 H new ATOM 0 HB2 HIS A 25 10.693 0.586 -4.118 1.00 32.55 H new ATOM 0 HB3 HIS A 25 9.991 -0.896 -3.501 1.00 32.55 H new ATOM 0 HD2 HIS A 25 8.955 -2.120 -5.535 1.00 13.15 H new ATOM 0 HE1 HIS A 25 7.083 1.141 -7.474 1.00 65.12 H new ATOM 0 HE2 HIS A 25 7.441 -1.380 -7.510 1.00 72.13 H new ATOM 411 N LEU A 26 6.862 1.489 -2.324 1.00 72.10 N ATOM 412 CA LEU A 26 5.465 1.318 -2.027 1.00 20.02 C ATOM 413 C LEU A 26 4.708 1.436 -3.377 1.00 15.11 C ATOM 414 O LEU A 26 4.905 2.409 -4.118 1.00 65.40 O ATOM 415 CB LEU A 26 5.100 2.471 -1.039 1.00 14.32 C ATOM 416 CG LEU A 26 3.818 2.388 -0.191 1.00 2.25 C ATOM 417 CD1 LEU A 26 2.579 2.367 -1.016 1.00 34.23 C ATOM 418 CD2 LEU A 26 3.860 1.205 0.734 1.00 52.14 C ATOM 0 H LEU A 26 7.133 2.462 -2.468 1.00 72.10 H new ATOM 0 HA LEU A 26 5.209 0.361 -1.572 1.00 20.02 H new ATOM 0 HB2 LEU A 26 5.937 2.583 -0.349 1.00 14.32 H new ATOM 0 HB3 LEU A 26 5.043 3.390 -1.622 1.00 14.32 H new ATOM 0 HG LEU A 26 3.783 3.300 0.406 1.00 2.25 H new ATOM 0 HD11 LEU A 26 1.708 2.308 -0.363 1.00 34.23 H new ATOM 0 HD12 LEU A 26 2.524 3.277 -1.613 1.00 34.23 H new ATOM 0 HD13 LEU A 26 2.597 1.500 -1.677 1.00 34.23 H new ATOM 0 HD21 LEU A 26 2.943 1.170 1.321 1.00 52.14 H new ATOM 0 HD22 LEU A 26 3.952 0.289 0.150 1.00 52.14 H new ATOM 0 HD23 LEU A 26 4.716 1.296 1.403 1.00 52.14 H new ATOM 430 N LYS A 27 3.863 0.470 -3.687 1.00 71.00 N ATOM 431 CA LYS A 27 3.162 0.422 -4.976 1.00 64.34 C ATOM 432 C LYS A 27 1.749 -0.106 -4.699 1.00 1.33 C ATOM 433 O LYS A 27 1.590 -1.250 -4.324 1.00 13.21 O ATOM 434 CB LYS A 27 3.924 -0.595 -5.873 1.00 20.24 C ATOM 435 CG LYS A 27 3.849 -0.506 -7.434 1.00 52.52 C ATOM 436 CD LYS A 27 2.456 -0.571 -8.035 1.00 3.03 C ATOM 437 CE LYS A 27 1.760 0.754 -7.923 1.00 14.54 C ATOM 438 NZ LYS A 27 2.396 1.814 -8.753 1.00 10.40 N ATOM 0 H LYS A 27 3.638 -0.304 -3.062 1.00 71.00 H new ATOM 0 HA LYS A 27 3.116 1.396 -5.462 1.00 64.34 H new ATOM 0 HB2 LYS A 27 4.978 -0.535 -5.600 1.00 20.24 H new ATOM 0 HB3 LYS A 27 3.578 -1.590 -5.593 1.00 20.24 H new ATOM 0 HG2 LYS A 27 4.316 0.427 -7.748 1.00 52.52 H new ATOM 0 HG3 LYS A 27 4.443 -1.317 -7.854 1.00 52.52 H new ATOM 0 HD2 LYS A 27 2.521 -0.864 -9.083 1.00 3.03 H new ATOM 0 HD3 LYS A 27 1.872 -1.337 -7.526 1.00 3.03 H new ATOM 0 HE2 LYS A 27 0.719 0.639 -8.225 1.00 14.54 H new ATOM 0 HE3 LYS A 27 1.756 1.070 -6.880 1.00 14.54 H new ATOM 0 HZ1 LYS A 27 1.701 2.561 -8.955 1.00 10.40 H new ATOM 0 HZ2 LYS A 27 3.202 2.222 -8.237 1.00 10.40 H new ATOM 0 HZ3 LYS A 27 2.730 1.401 -9.647 1.00 10.40 H new ATOM 452 N ILE A 28 0.750 0.710 -4.856 1.00 24.33 N ATOM 453 CA ILE A 28 -0.610 0.260 -4.562 1.00 61.33 C ATOM 454 C ILE A 28 -1.367 -0.109 -5.855 1.00 42.41 C ATOM 455 O ILE A 28 -1.331 0.637 -6.834 1.00 70.01 O ATOM 456 CB ILE A 28 -1.416 1.329 -3.781 1.00 15.14 C ATOM 457 CG1 ILE A 28 -0.612 1.818 -2.574 1.00 42.42 C ATOM 458 CG2 ILE A 28 -2.743 0.734 -3.305 1.00 73.25 C ATOM 459 CD1 ILE A 28 -1.330 2.837 -1.706 1.00 73.13 C ATOM 0 H ILE A 28 0.830 1.674 -5.178 1.00 24.33 H new ATOM 0 HA ILE A 28 -0.516 -0.627 -3.936 1.00 61.33 H new ATOM 0 HB ILE A 28 -1.614 2.172 -4.443 1.00 15.14 H new ATOM 0 HG12 ILE A 28 -0.347 0.958 -1.958 1.00 42.42 H new ATOM 0 HG13 ILE A 28 0.321 2.256 -2.929 1.00 42.42 H new ATOM 0 HG21 ILE A 28 -3.305 1.490 -2.757 1.00 73.25 H new ATOM 0 HG22 ILE A 28 -3.324 0.404 -4.166 1.00 73.25 H new ATOM 0 HG23 ILE A 28 -2.547 -0.117 -2.652 1.00 73.25 H new ATOM 0 HD11 ILE A 28 -0.686 3.126 -0.876 1.00 73.13 H new ATOM 0 HD12 ILE A 28 -1.571 3.717 -2.302 1.00 73.13 H new ATOM 0 HD13 ILE A 28 -2.249 2.400 -1.316 1.00 73.13 H new ATOM 471 N LEU A 29 -2.034 -1.251 -5.840 1.00 71.20 N ATOM 472 CA LEU A 29 -2.827 -1.733 -6.969 1.00 33.11 C ATOM 473 C LEU A 29 -4.280 -1.431 -6.714 1.00 45.03 C ATOM 474 O LEU A 29 -4.755 -1.611 -5.612 1.00 30.32 O ATOM 475 CB LEU A 29 -2.702 -3.263 -7.157 1.00 2.42 C ATOM 476 CG LEU A 29 -1.291 -3.842 -7.327 1.00 45.40 C ATOM 477 CD1 LEU A 29 -1.359 -5.299 -7.718 1.00 10.12 C ATOM 478 CD2 LEU A 29 -0.467 -3.040 -8.322 1.00 3.03 C ATOM 0 H LEU A 29 -2.043 -1.880 -5.037 1.00 71.20 H new ATOM 0 HA LEU A 29 -2.455 -1.233 -7.863 1.00 33.11 H new ATOM 0 HB2 LEU A 29 -3.163 -3.747 -6.296 1.00 2.42 H new ATOM 0 HB3 LEU A 29 -3.289 -3.544 -8.032 1.00 2.42 H new ATOM 0 HG LEU A 29 -0.784 -3.770 -6.365 1.00 45.40 H new ATOM 0 HD11 LEU A 29 -0.349 -5.692 -7.834 1.00 10.12 H new ATOM 0 HD12 LEU A 29 -1.880 -5.860 -6.942 1.00 10.12 H new ATOM 0 HD13 LEU A 29 -1.897 -5.398 -8.661 1.00 10.12 H new ATOM 0 HD21 LEU A 29 0.525 -3.483 -8.413 1.00 3.03 H new ATOM 0 HD22 LEU A 29 -0.960 -3.050 -9.294 1.00 3.03 H new ATOM 0 HD23 LEU A 29 -0.375 -2.012 -7.973 1.00 3.03 H new ATOM 490 N ASN A 30 -4.971 -0.975 -7.703 1.00 71.44 N ATOM 491 CA ASN A 30 -6.387 -0.710 -7.574 1.00 45.02 C ATOM 492 C ASN A 30 -7.189 -1.756 -8.344 1.00 3.13 C ATOM 493 O ASN A 30 -7.117 -1.838 -9.573 1.00 10.11 O ATOM 494 CB ASN A 30 -6.750 0.743 -8.005 1.00 34.41 C ATOM 495 CG ASN A 30 -6.328 1.103 -9.434 1.00 61.31 C ATOM 496 OD1 ASN A 30 -7.070 0.900 -10.389 1.00 71.21 O ATOM 497 ND2 ASN A 30 -5.147 1.663 -9.581 1.00 30.32 N ATOM 0 H ASN A 30 -4.584 -0.772 -8.625 1.00 71.44 H new ATOM 0 HA ASN A 30 -6.654 -0.787 -6.520 1.00 45.02 H new ATOM 0 HB2 ASN A 30 -7.828 0.878 -7.912 1.00 34.41 H new ATOM 0 HB3 ASN A 30 -6.280 1.442 -7.313 1.00 34.41 H new ATOM 0 HD21 ASN A 30 -4.826 1.941 -10.508 1.00 30.32 H new ATOM 0 HD22 ASN A 30 -4.552 1.819 -8.768 1.00 30.32 H new ATOM 504 N THR A 31 -7.906 -2.592 -7.627 1.00 12.43 N ATOM 505 CA THR A 31 -8.689 -3.625 -8.246 1.00 34.52 C ATOM 506 C THR A 31 -10.201 -3.326 -8.111 1.00 34.10 C ATOM 507 O THR A 31 -10.709 -3.171 -7.001 1.00 62.15 O ATOM 508 CB THR A 31 -8.367 -4.978 -7.615 1.00 41.11 C ATOM 509 OG1 THR A 31 -6.950 -5.193 -7.655 1.00 71.34 O ATOM 510 CG2 THR A 31 -9.059 -6.114 -8.360 1.00 41.30 C ATOM 0 H THR A 31 -7.960 -2.572 -6.609 1.00 12.43 H new ATOM 0 HA THR A 31 -8.437 -3.655 -9.306 1.00 34.52 H new ATOM 0 HB THR A 31 -8.725 -4.968 -6.586 1.00 41.11 H new ATOM 0 HG1 THR A 31 -6.531 -4.754 -6.886 1.00 71.34 H new ATOM 0 HG21 THR A 31 -8.810 -7.064 -7.887 1.00 41.30 H new ATOM 0 HG22 THR A 31 -10.138 -5.965 -8.329 1.00 41.30 H new ATOM 0 HG23 THR A 31 -8.724 -6.126 -9.397 1.00 41.30 H new ATOM 518 N PRO A 32 -10.913 -3.289 -9.263 1.00 75.34 N ATOM 519 CA PRO A 32 -12.366 -2.959 -9.391 1.00 34.31 C ATOM 520 C PRO A 32 -13.317 -3.510 -8.300 1.00 41.20 C ATOM 521 O PRO A 32 -14.317 -2.880 -7.980 1.00 3.34 O ATOM 522 CB PRO A 32 -12.717 -3.610 -10.720 1.00 34.42 C ATOM 523 CG PRO A 32 -11.493 -3.447 -11.540 1.00 51.51 C ATOM 524 CD PRO A 32 -10.328 -3.563 -10.593 1.00 20.42 C ATOM 0 HA PRO A 32 -12.502 -1.881 -9.301 1.00 34.31 H new ATOM 0 HB2 PRO A 32 -12.974 -4.662 -10.593 1.00 34.42 H new ATOM 0 HB3 PRO A 32 -13.576 -3.126 -11.186 1.00 34.42 H new ATOM 0 HG2 PRO A 32 -11.441 -4.211 -12.316 1.00 51.51 H new ATOM 0 HG3 PRO A 32 -11.489 -2.481 -12.044 1.00 51.51 H new ATOM 0 HD2 PRO A 32 -9.879 -4.555 -10.634 1.00 20.42 H new ATOM 0 HD3 PRO A 32 -9.543 -2.848 -10.838 1.00 20.42 H new ATOM 532 N ASN A 33 -13.019 -4.657 -7.749 1.00 44.01 N ATOM 533 CA ASN A 33 -13.925 -5.300 -6.798 1.00 33.14 C ATOM 534 C ASN A 33 -13.184 -5.914 -5.639 1.00 61.41 C ATOM 535 O ASN A 33 -13.777 -6.536 -4.756 1.00 14.23 O ATOM 536 CB ASN A 33 -14.825 -6.342 -7.500 1.00 13.32 C ATOM 537 CG ASN A 33 -14.058 -7.341 -8.364 1.00 55.13 C ATOM 538 OD1 ASN A 33 -12.897 -7.653 -8.114 1.00 55.41 O ATOM 539 ND2 ASN A 33 -14.709 -7.842 -9.386 1.00 42.32 N ATOM 0 H ASN A 33 -12.160 -5.175 -7.934 1.00 44.01 H new ATOM 0 HA ASN A 33 -14.568 -4.520 -6.391 1.00 33.14 H new ATOM 0 HB2 ASN A 33 -15.389 -6.888 -6.744 1.00 13.32 H new ATOM 0 HB3 ASN A 33 -15.551 -5.820 -8.123 1.00 13.32 H new ATOM 0 HD21 ASN A 33 -14.251 -8.513 -10.003 1.00 42.32 H new ATOM 0 HD22 ASN A 33 -15.673 -7.560 -9.564 1.00 42.32 H new ATOM 546 N CYS A 34 -11.901 -5.713 -5.617 1.00 12.11 N ATOM 547 CA CYS A 34 -11.088 -6.231 -4.552 1.00 44.22 C ATOM 548 C CYS A 34 -10.514 -5.099 -3.766 1.00 71.32 C ATOM 549 O CYS A 34 -9.755 -5.325 -2.821 1.00 43.41 O ATOM 550 CB CYS A 34 -9.958 -7.098 -5.090 1.00 72.34 C ATOM 551 SG CYS A 34 -10.476 -8.610 -5.948 1.00 3.32 S ATOM 0 H CYS A 34 -11.389 -5.191 -6.328 1.00 12.11 H new ATOM 0 HA CYS A 34 -11.719 -6.849 -3.913 1.00 44.22 H new ATOM 0 HB2 CYS A 34 -9.358 -6.499 -5.776 1.00 72.34 H new ATOM 0 HB3 CYS A 34 -9.310 -7.376 -4.259 1.00 72.34 H new ATOM 0 HG CYS A 34 -11.413 -8.325 -6.803 1.00 3.32 H new ATOM 556 N ALA A 35 -10.890 -3.870 -4.169 1.00 5.35 N ATOM 557 CA ALA A 35 -10.398 -2.644 -3.571 1.00 65.41 C ATOM 558 C ALA A 35 -8.916 -2.482 -3.899 1.00 31.31 C ATOM 559 O ALA A 35 -8.427 -3.098 -4.868 1.00 15.14 O ATOM 560 CB ALA A 35 -10.666 -2.648 -2.085 1.00 21.41 C ATOM 0 H ALA A 35 -11.552 -3.714 -4.929 1.00 5.35 H new ATOM 0 HA ALA A 35 -10.924 -1.784 -3.985 1.00 65.41 H new ATOM 0 HB1 ALA A 35 -10.293 -1.723 -1.645 1.00 21.41 H new ATOM 0 HB2 ALA A 35 -11.739 -2.726 -1.909 1.00 21.41 H new ATOM 0 HB3 ALA A 35 -10.160 -3.498 -1.626 1.00 21.41 H new ATOM 566 N LEU A 36 -8.213 -1.659 -3.159 1.00 52.23 N ATOM 567 CA LEU A 36 -6.816 -1.465 -3.427 1.00 73.10 C ATOM 568 C LEU A 36 -5.897 -2.329 -2.562 1.00 53.23 C ATOM 569 O LEU A 36 -6.117 -2.506 -1.362 1.00 65.42 O ATOM 570 CB LEU A 36 -6.418 0.030 -3.485 1.00 5.55 C ATOM 571 CG LEU A 36 -6.773 0.951 -2.314 1.00 12.32 C ATOM 572 CD1 LEU A 36 -5.999 0.622 -1.048 1.00 61.12 C ATOM 573 CD2 LEU A 36 -6.553 2.383 -2.725 1.00 3.10 C ATOM 0 H LEU A 36 -8.583 -1.120 -2.376 1.00 52.23 H new ATOM 0 HA LEU A 36 -6.653 -1.840 -4.437 1.00 73.10 H new ATOM 0 HB2 LEU A 36 -5.337 0.075 -3.620 1.00 5.55 H new ATOM 0 HB3 LEU A 36 -6.869 0.454 -4.382 1.00 5.55 H new ATOM 0 HG LEU A 36 -7.824 0.793 -2.072 1.00 12.32 H new ATOM 0 HD11 LEU A 36 -6.293 1.308 -0.253 1.00 61.12 H new ATOM 0 HD12 LEU A 36 -6.218 -0.401 -0.743 1.00 61.12 H new ATOM 0 HD13 LEU A 36 -4.931 0.724 -1.238 1.00 61.12 H new ATOM 0 HD21 LEU A 36 -6.804 3.043 -1.894 1.00 3.10 H new ATOM 0 HD22 LEU A 36 -5.508 2.526 -2.999 1.00 3.10 H new ATOM 0 HD23 LEU A 36 -7.187 2.618 -3.580 1.00 3.10 H new ATOM 585 N GLN A 37 -4.902 -2.892 -3.199 1.00 62.34 N ATOM 586 CA GLN A 37 -3.923 -3.741 -2.557 1.00 41.51 C ATOM 587 C GLN A 37 -2.625 -3.022 -2.561 1.00 54.43 C ATOM 588 O GLN A 37 -2.188 -2.564 -3.592 1.00 11.21 O ATOM 589 CB GLN A 37 -3.714 -5.089 -3.305 1.00 32.10 C ATOM 590 CG GLN A 37 -4.951 -5.943 -3.479 1.00 22.43 C ATOM 591 CD GLN A 37 -5.941 -5.351 -4.444 1.00 14.20 C ATOM 592 OE1 GLN A 37 -5.581 -4.673 -5.400 1.00 12.13 O ATOM 593 NE2 GLN A 37 -7.168 -5.572 -4.194 1.00 21.01 N ATOM 0 H GLN A 37 -4.744 -2.772 -4.200 1.00 62.34 H new ATOM 0 HA GLN A 37 -4.283 -3.963 -1.552 1.00 41.51 H new ATOM 0 HB2 GLN A 37 -3.301 -4.876 -4.291 1.00 32.10 H new ATOM 0 HB3 GLN A 37 -2.967 -5.671 -2.765 1.00 32.10 H new ATOM 0 HG2 GLN A 37 -4.657 -6.932 -3.830 1.00 22.43 H new ATOM 0 HG3 GLN A 37 -5.432 -6.078 -2.510 1.00 22.43 H new ATOM 0 HE21 GLN A 37 -7.430 -6.141 -3.389 1.00 21.01 H new ATOM 0 HE22 GLN A 37 -7.890 -5.180 -4.798 1.00 21.01 H new ATOM 602 N ILE A 38 -1.997 -2.936 -1.462 1.00 70.30 N ATOM 603 CA ILE A 38 -0.761 -2.234 -1.412 1.00 72.21 C ATOM 604 C ILE A 38 0.357 -3.246 -1.472 1.00 65.35 C ATOM 605 O ILE A 38 0.327 -4.230 -0.772 1.00 11.54 O ATOM 606 CB ILE A 38 -0.664 -1.430 -0.121 1.00 63.30 C ATOM 607 CG1 ILE A 38 -1.859 -0.479 0.007 1.00 53.34 C ATOM 608 CG2 ILE A 38 0.663 -0.667 -0.043 1.00 71.43 C ATOM 609 CD1 ILE A 38 -1.920 0.246 1.316 1.00 13.14 C ATOM 0 H ILE A 38 -2.307 -3.338 -0.578 1.00 70.30 H new ATOM 0 HA ILE A 38 -0.691 -1.542 -2.251 1.00 72.21 H new ATOM 0 HB ILE A 38 -0.690 -2.125 0.718 1.00 63.30 H new ATOM 0 HG12 ILE A 38 -1.817 0.252 -0.800 1.00 53.34 H new ATOM 0 HG13 ILE A 38 -2.779 -1.048 -0.125 1.00 53.34 H new ATOM 0 HG21 ILE A 38 0.704 -0.103 0.889 1.00 71.43 H new ATOM 0 HG22 ILE A 38 1.492 -1.374 -0.075 1.00 71.43 H new ATOM 0 HG23 ILE A 38 0.738 0.019 -0.887 1.00 71.43 H new ATOM 0 HD11 ILE A 38 -2.793 0.899 1.330 1.00 13.14 H new ATOM 0 HD12 ILE A 38 -1.994 -0.476 2.129 1.00 13.14 H new ATOM 0 HD13 ILE A 38 -1.017 0.844 1.443 1.00 13.14 H new ATOM 621 N VAL A 39 1.287 -3.031 -2.342 1.00 21.41 N ATOM 622 CA VAL A 39 2.434 -3.911 -2.501 1.00 21.14 C ATOM 623 C VAL A 39 3.693 -3.142 -2.161 1.00 12.03 C ATOM 624 O VAL A 39 3.930 -2.067 -2.699 1.00 45.40 O ATOM 625 CB VAL A 39 2.539 -4.435 -3.962 1.00 43.52 C ATOM 626 CG1 VAL A 39 3.771 -5.302 -4.152 1.00 2.33 C ATOM 627 CG2 VAL A 39 1.280 -5.191 -4.368 1.00 4.12 C ATOM 0 H VAL A 39 1.287 -2.234 -2.978 1.00 21.41 H new ATOM 0 HA VAL A 39 2.312 -4.765 -1.835 1.00 21.14 H new ATOM 0 HB VAL A 39 2.637 -3.566 -4.613 1.00 43.52 H new ATOM 0 HG11 VAL A 39 3.814 -5.652 -5.183 1.00 2.33 H new ATOM 0 HG12 VAL A 39 4.664 -4.719 -3.929 1.00 2.33 H new ATOM 0 HG13 VAL A 39 3.720 -6.159 -3.480 1.00 2.33 H new ATOM 0 HG21 VAL A 39 1.383 -5.545 -5.394 1.00 4.12 H new ATOM 0 HG22 VAL A 39 1.137 -6.043 -3.703 1.00 4.12 H new ATOM 0 HG23 VAL A 39 0.418 -4.527 -4.298 1.00 4.12 H new ATOM 637 N ALA A 40 4.480 -3.664 -1.275 1.00 64.11 N ATOM 638 CA ALA A 40 5.675 -2.986 -0.882 1.00 11.11 C ATOM 639 C ALA A 40 6.805 -3.933 -0.598 1.00 11.42 C ATOM 640 O ALA A 40 6.595 -5.035 -0.094 1.00 64.22 O ATOM 641 CB ALA A 40 5.409 -2.153 0.330 1.00 20.14 C ATOM 0 H ALA A 40 4.318 -4.557 -0.810 1.00 64.11 H new ATOM 0 HA ALA A 40 5.977 -2.355 -1.718 1.00 11.11 H new ATOM 0 HB1 ALA A 40 6.323 -1.638 0.626 1.00 20.14 H new ATOM 0 HB2 ALA A 40 4.636 -1.419 0.104 1.00 20.14 H new ATOM 0 HB3 ALA A 40 5.074 -2.794 1.145 1.00 20.14 H new ATOM 647 N ARG A 41 7.989 -3.521 -0.940 1.00 61.53 N ATOM 648 CA ARG A 41 9.159 -4.252 -0.595 1.00 71.15 C ATOM 649 C ARG A 41 9.918 -3.606 0.520 1.00 1.34 C ATOM 650 O ARG A 41 10.001 -2.374 0.608 1.00 75.21 O ATOM 651 CB ARG A 41 10.015 -4.556 -1.796 1.00 22.11 C ATOM 652 CG ARG A 41 9.768 -5.947 -2.289 1.00 22.15 C ATOM 653 CD ARG A 41 10.444 -6.247 -3.568 1.00 64.12 C ATOM 654 NE ARG A 41 9.957 -5.409 -4.679 1.00 35.02 N ATOM 655 CZ ARG A 41 10.340 -5.545 -5.960 1.00 45.20 C ATOM 656 NH1 ARG A 41 11.290 -6.411 -6.283 1.00 44.43 N ATOM 657 NH2 ARG A 41 9.777 -4.807 -6.912 1.00 44.51 N ATOM 0 H ARG A 41 8.165 -2.666 -1.467 1.00 61.53 H new ATOM 0 HA ARG A 41 8.830 -5.218 -0.212 1.00 71.15 H new ATOM 0 HB2 ARG A 41 9.801 -3.841 -2.590 1.00 22.11 H new ATOM 0 HB3 ARG A 41 11.067 -4.439 -1.537 1.00 22.11 H new ATOM 0 HG2 ARG A 41 10.105 -6.657 -1.534 1.00 22.15 H new ATOM 0 HG3 ARG A 41 8.695 -6.096 -2.410 1.00 22.15 H new ATOM 0 HD2 ARG A 41 11.517 -6.099 -3.450 1.00 64.12 H new ATOM 0 HD3 ARG A 41 10.292 -7.297 -3.817 1.00 64.12 H new ATOM 0 HE ARG A 41 9.283 -4.675 -4.460 1.00 35.02 H new ATOM 0 HH11 ARG A 41 11.732 -6.976 -5.558 1.00 44.43 H new ATOM 0 HH12 ARG A 41 11.579 -6.512 -7.256 1.00 44.43 H new ATOM 0 HH21 ARG A 41 9.050 -4.133 -6.672 1.00 44.51 H new ATOM 0 HH22 ARG A 41 10.072 -4.915 -7.882 1.00 44.51 H new ATOM 671 N LEU A 42 10.437 -4.434 1.376 1.00 73.21 N ATOM 672 CA LEU A 42 11.152 -3.995 2.547 1.00 73.40 C ATOM 673 C LEU A 42 12.611 -3.756 2.221 1.00 44.14 C ATOM 674 O LEU A 42 13.177 -4.408 1.352 1.00 33.35 O ATOM 675 CB LEU A 42 11.039 -5.047 3.636 1.00 1.42 C ATOM 676 CG LEU A 42 9.611 -5.452 4.026 1.00 44.00 C ATOM 677 CD1 LEU A 42 9.623 -6.578 5.047 1.00 32.21 C ATOM 678 CD2 LEU A 42 8.835 -4.249 4.560 1.00 22.44 C ATOM 0 H LEU A 42 10.378 -5.448 1.284 1.00 73.21 H new ATOM 0 HA LEU A 42 10.714 -3.059 2.894 1.00 73.40 H new ATOM 0 HB2 LEU A 42 11.574 -5.939 3.310 1.00 1.42 H new ATOM 0 HB3 LEU A 42 11.548 -4.678 4.526 1.00 1.42 H new ATOM 0 HG LEU A 42 9.108 -5.815 3.130 1.00 44.00 H new ATOM 0 HD11 LEU A 42 8.598 -6.845 5.306 1.00 32.21 H new ATOM 0 HD12 LEU A 42 10.129 -7.446 4.625 1.00 32.21 H new ATOM 0 HD13 LEU A 42 10.150 -6.251 5.943 1.00 32.21 H new ATOM 0 HD21 LEU A 42 7.825 -4.558 4.831 1.00 22.44 H new ATOM 0 HD22 LEU A 42 9.341 -3.851 5.440 1.00 22.44 H new ATOM 0 HD23 LEU A 42 8.785 -3.478 3.791 1.00 22.44 H new ATOM 690 N LYS A 43 13.205 -2.845 2.934 1.00 1.33 N ATOM 691 CA LYS A 43 14.590 -2.473 2.737 1.00 3.11 C ATOM 692 C LYS A 43 15.512 -3.448 3.429 1.00 13.13 C ATOM 693 O LYS A 43 16.522 -3.872 2.874 1.00 62.04 O ATOM 694 CB LYS A 43 14.854 -1.078 3.294 1.00 71.01 C ATOM 695 CG LYS A 43 14.017 0.017 2.676 1.00 34.34 C ATOM 696 CD LYS A 43 14.354 1.385 3.245 1.00 64.14 C ATOM 697 CE LYS A 43 15.802 1.742 2.967 1.00 44.52 C ATOM 698 NZ LYS A 43 16.145 3.102 3.404 1.00 72.33 N ATOM 0 H LYS A 43 12.742 -2.328 3.681 1.00 1.33 H new ATOM 0 HA LYS A 43 14.783 -2.486 1.664 1.00 3.11 H new ATOM 0 HB2 LYS A 43 14.675 -1.091 4.369 1.00 71.01 H new ATOM 0 HB3 LYS A 43 15.907 -0.837 3.149 1.00 71.01 H new ATOM 0 HG2 LYS A 43 14.172 0.026 1.597 1.00 34.34 H new ATOM 0 HG3 LYS A 43 12.961 -0.195 2.845 1.00 34.34 H new ATOM 0 HD2 LYS A 43 13.699 2.138 2.807 1.00 64.14 H new ATOM 0 HD3 LYS A 43 14.173 1.391 4.320 1.00 64.14 H new ATOM 0 HE2 LYS A 43 16.452 1.028 3.473 1.00 44.52 H new ATOM 0 HE3 LYS A 43 15.996 1.648 1.899 1.00 44.52 H new ATOM 0 HZ1 LYS A 43 17.145 3.294 3.190 1.00 72.33 H new ATOM 0 HZ2 LYS A 43 15.546 3.789 2.903 1.00 72.33 H new ATOM 0 HZ3 LYS A 43 15.987 3.188 4.428 1.00 72.33 H new ATOM 712 N ASN A 44 15.180 -3.785 4.650 1.00 64.34 N ATOM 713 CA ASN A 44 16.020 -4.678 5.431 1.00 11.32 C ATOM 714 C ASN A 44 15.808 -6.133 5.036 1.00 4.51 C ATOM 715 O ASN A 44 16.752 -6.912 4.953 1.00 25.03 O ATOM 716 CB ASN A 44 15.721 -4.497 6.922 1.00 30.25 C ATOM 717 CG ASN A 44 16.574 -5.374 7.831 1.00 23.12 C ATOM 718 OD1 ASN A 44 17.724 -5.690 7.526 1.00 25.31 O ATOM 719 ND2 ASN A 44 16.020 -5.773 8.946 1.00 1.34 N ATOM 0 H ASN A 44 14.340 -3.460 5.129 1.00 64.34 H new ATOM 0 HA ASN A 44 17.061 -4.424 5.229 1.00 11.32 H new ATOM 0 HB2 ASN A 44 15.877 -3.452 7.190 1.00 30.25 H new ATOM 0 HB3 ASN A 44 14.669 -4.719 7.102 1.00 30.25 H new ATOM 0 HD21 ASN A 44 16.543 -6.364 9.592 1.00 1.34 H new ATOM 0 HD22 ASN A 44 15.065 -5.493 9.169 1.00 1.34 H new ATOM 726 N ASN A 45 14.577 -6.487 4.753 1.00 22.41 N ATOM 727 CA ASN A 45 14.265 -7.884 4.485 1.00 31.31 C ATOM 728 C ASN A 45 14.315 -8.186 2.969 1.00 65.35 C ATOM 729 O ASN A 45 14.628 -9.304 2.563 1.00 62.11 O ATOM 730 CB ASN A 45 12.871 -8.223 5.027 1.00 32.24 C ATOM 731 CG ASN A 45 12.638 -9.718 5.213 1.00 13.33 C ATOM 732 OD1 ASN A 45 13.281 -10.552 4.585 1.00 72.44 O ATOM 733 ND2 ASN A 45 11.661 -10.063 6.020 1.00 21.01 N ATOM 0 H ASN A 45 13.784 -5.847 4.701 1.00 22.41 H new ATOM 0 HA ASN A 45 15.014 -8.498 4.986 1.00 31.31 H new ATOM 0 HB2 ASN A 45 12.729 -7.720 5.983 1.00 32.24 H new ATOM 0 HB3 ASN A 45 12.119 -7.828 4.344 1.00 32.24 H new ATOM 0 HD21 ASN A 45 11.420 -11.047 6.137 1.00 21.01 H new ATOM 0 HD22 ASN A 45 11.143 -9.347 6.530 1.00 21.01 H new ATOM 740 N ASN A 46 13.984 -7.170 2.144 1.00 61.51 N ATOM 741 CA ASN A 46 13.927 -7.291 0.646 1.00 53.20 C ATOM 742 C ASN A 46 12.708 -8.144 0.224 1.00 64.21 C ATOM 743 O ASN A 46 12.532 -8.484 -0.939 1.00 0.25 O ATOM 744 CB ASN A 46 15.274 -7.845 0.074 1.00 53.34 C ATOM 745 CG ASN A 46 15.431 -7.712 -1.444 1.00 51.44 C ATOM 746 OD1 ASN A 46 15.901 -6.681 -1.931 1.00 41.00 O ATOM 747 ND2 ASN A 46 15.089 -8.740 -2.191 1.00 12.21 N ATOM 0 H ASN A 46 13.747 -6.238 2.483 1.00 61.51 H new ATOM 0 HA ASN A 46 13.794 -6.298 0.216 1.00 53.20 H new ATOM 0 HB2 ASN A 46 16.100 -7.323 0.558 1.00 53.34 H new ATOM 0 HB3 ASN A 46 15.361 -8.898 0.343 1.00 53.34 H new ATOM 0 HD21 ASN A 46 15.210 -8.698 -3.203 1.00 12.21 H new ATOM 0 HD22 ASN A 46 14.703 -9.579 -1.758 1.00 12.21 H new ATOM 754 N ARG A 47 11.852 -8.444 1.191 1.00 40.44 N ATOM 755 CA ARG A 47 10.636 -9.188 0.946 1.00 1.55 C ATOM 756 C ARG A 47 9.570 -8.302 0.435 1.00 23.33 C ATOM 757 O ARG A 47 9.512 -7.112 0.780 1.00 13.13 O ATOM 758 CB ARG A 47 10.132 -9.892 2.198 1.00 13.22 C ATOM 759 CG ARG A 47 10.907 -11.098 2.633 1.00 45.42 C ATOM 760 CD ARG A 47 10.203 -11.758 3.805 1.00 33.22 C ATOM 761 NE ARG A 47 8.893 -12.305 3.431 1.00 70.00 N ATOM 762 CZ ARG A 47 7.918 -12.649 4.291 1.00 53.43 C ATOM 763 NH1 ARG A 47 8.074 -12.460 5.598 1.00 21.33 N ATOM 764 NH2 ARG A 47 6.779 -13.164 3.832 1.00 33.54 N ATOM 0 H ARG A 47 11.986 -8.176 2.166 1.00 40.44 H new ATOM 0 HA ARG A 47 10.881 -9.942 0.198 1.00 1.55 H new ATOM 0 HB2 ARG A 47 10.127 -9.173 3.017 1.00 13.22 H new ATOM 0 HB3 ARG A 47 9.097 -10.191 2.030 1.00 13.22 H new ATOM 0 HG2 ARG A 47 10.998 -11.803 1.806 1.00 45.42 H new ATOM 0 HG3 ARG A 47 11.919 -10.810 2.919 1.00 45.42 H new ATOM 0 HD2 ARG A 47 10.830 -12.558 4.199 1.00 33.22 H new ATOM 0 HD3 ARG A 47 10.075 -11.030 4.606 1.00 33.22 H new ATOM 0 HE ARG A 47 8.707 -12.435 2.437 1.00 70.00 H new ATOM 0 HH11 ARG A 47 8.938 -12.051 5.955 1.00 21.33 H new ATOM 0 HH12 ARG A 47 7.330 -12.724 6.244 1.00 21.33 H new ATOM 0 HH21 ARG A 47 6.647 -13.297 2.829 1.00 33.54 H new ATOM 0 HH22 ARG A 47 6.039 -13.425 4.483 1.00 33.54 H new ATOM 778 N GLN A 48 8.738 -8.867 -0.380 1.00 24.11 N ATOM 779 CA GLN A 48 7.648 -8.179 -0.940 1.00 10.23 C ATOM 780 C GLN A 48 6.414 -8.564 -0.154 1.00 5.30 C ATOM 781 O GLN A 48 6.041 -9.739 -0.101 1.00 71.20 O ATOM 782 CB GLN A 48 7.503 -8.612 -2.385 1.00 50.32 C ATOM 783 CG GLN A 48 6.555 -7.780 -3.184 1.00 20.42 C ATOM 784 CD GLN A 48 6.347 -8.328 -4.570 1.00 24.34 C ATOM 785 OE1 GLN A 48 7.068 -7.984 -5.501 1.00 13.32 O ATOM 786 NE2 GLN A 48 5.362 -9.171 -4.723 1.00 30.34 N ATOM 0 H GLN A 48 8.810 -9.841 -0.673 1.00 24.11 H new ATOM 0 HA GLN A 48 7.790 -7.099 -0.903 1.00 10.23 H new ATOM 0 HB2 GLN A 48 8.483 -8.583 -2.861 1.00 50.32 H new ATOM 0 HB3 GLN A 48 7.167 -9.649 -2.409 1.00 50.32 H new ATOM 0 HG2 GLN A 48 5.596 -7.728 -2.668 1.00 20.42 H new ATOM 0 HG3 GLN A 48 6.936 -6.761 -3.251 1.00 20.42 H new ATOM 0 HE21 GLN A 48 4.785 -9.432 -3.923 1.00 30.34 H new ATOM 0 HE22 GLN A 48 5.169 -9.569 -5.642 1.00 30.34 H new ATOM 795 N VAL A 49 5.793 -7.608 0.447 1.00 33.35 N ATOM 796 CA VAL A 49 4.628 -7.852 1.245 1.00 5.43 C ATOM 797 C VAL A 49 3.498 -6.974 0.784 1.00 54.24 C ATOM 798 O VAL A 49 3.711 -5.997 0.060 1.00 55.43 O ATOM 799 CB VAL A 49 4.891 -7.616 2.772 1.00 30.54 C ATOM 800 CG1 VAL A 49 5.951 -8.577 3.304 1.00 44.21 C ATOM 801 CG2 VAL A 49 5.302 -6.166 3.046 1.00 73.14 C ATOM 0 H VAL A 49 6.075 -6.629 0.402 1.00 33.35 H new ATOM 0 HA VAL A 49 4.362 -8.901 1.117 1.00 5.43 H new ATOM 0 HB VAL A 49 3.956 -7.812 3.297 1.00 30.54 H new ATOM 0 HG11 VAL A 49 6.112 -8.390 4.366 1.00 44.21 H new ATOM 0 HG12 VAL A 49 5.614 -9.604 3.164 1.00 44.21 H new ATOM 0 HG13 VAL A 49 6.885 -8.425 2.763 1.00 44.21 H new ATOM 0 HG21 VAL A 49 5.478 -6.033 4.114 1.00 73.14 H new ATOM 0 HG22 VAL A 49 6.215 -5.937 2.497 1.00 73.14 H new ATOM 0 HG23 VAL A 49 4.506 -5.495 2.723 1.00 73.14 H new ATOM 811 N CYS A 50 2.317 -7.324 1.164 1.00 23.44 N ATOM 812 CA CYS A 50 1.178 -6.527 0.848 1.00 54.05 C ATOM 813 C CYS A 50 0.877 -5.685 2.063 1.00 51.42 C ATOM 814 O CYS A 50 1.151 -6.106 3.172 1.00 64.44 O ATOM 815 CB CYS A 50 -0.001 -7.412 0.485 1.00 63.45 C ATOM 816 SG CYS A 50 0.417 -8.657 -0.804 1.00 53.22 S ATOM 0 H CYS A 50 2.112 -8.167 1.700 1.00 23.44 H new ATOM 0 HA CYS A 50 1.372 -5.888 -0.014 1.00 54.05 H new ATOM 0 HB2 CYS A 50 -0.354 -7.925 1.379 1.00 63.45 H new ATOM 0 HB3 CYS A 50 -0.822 -6.789 0.130 1.00 63.45 H new ATOM 821 N ILE A 51 0.363 -4.518 1.870 1.00 72.44 N ATOM 822 CA ILE A 51 0.106 -3.621 2.963 1.00 20.53 C ATOM 823 C ILE A 51 -1.355 -3.264 3.032 1.00 4.35 C ATOM 824 O ILE A 51 -2.024 -3.126 2.002 1.00 50.35 O ATOM 825 CB ILE A 51 0.970 -2.349 2.879 1.00 2.04 C ATOM 826 CG1 ILE A 51 2.433 -2.732 2.807 1.00 40.35 C ATOM 827 CG2 ILE A 51 0.720 -1.442 4.063 1.00 41.41 C ATOM 828 CD1 ILE A 51 3.381 -1.562 2.928 1.00 41.53 C ATOM 0 H ILE A 51 0.106 -4.152 0.953 1.00 72.44 H new ATOM 0 HA ILE A 51 0.381 -4.144 3.879 1.00 20.53 H new ATOM 0 HB ILE A 51 0.696 -1.802 1.977 1.00 2.04 H new ATOM 0 HG12 ILE A 51 2.651 -3.446 3.601 1.00 40.35 H new ATOM 0 HG13 ILE A 51 2.619 -3.241 1.861 1.00 40.35 H new ATOM 0 HG21 ILE A 51 1.343 -0.552 3.977 1.00 41.41 H new ATOM 0 HG22 ILE A 51 -0.330 -1.149 4.082 1.00 41.41 H new ATOM 0 HG23 ILE A 51 0.966 -1.970 4.984 1.00 41.41 H new ATOM 0 HD11 ILE A 51 4.409 -1.919 2.867 1.00 41.53 H new ATOM 0 HD12 ILE A 51 3.193 -0.856 2.119 1.00 41.53 H new ATOM 0 HD13 ILE A 51 3.226 -1.065 3.886 1.00 41.53 H new ATOM 840 N ASP A 52 -1.849 -3.166 4.233 1.00 24.42 N ATOM 841 CA ASP A 52 -3.230 -2.868 4.468 1.00 31.25 C ATOM 842 C ASP A 52 -3.431 -1.364 4.501 1.00 42.21 C ATOM 843 O ASP A 52 -2.672 -0.646 5.172 1.00 4.14 O ATOM 844 CB ASP A 52 -3.636 -3.427 5.803 1.00 31.52 C ATOM 845 CG ASP A 52 -5.140 -3.462 5.986 1.00 72.54 C ATOM 846 OD1 ASP A 52 -5.773 -2.401 6.048 1.00 74.14 O ATOM 847 OD2 ASP A 52 -5.708 -4.566 6.054 1.00 41.32 O ATOM 0 H ASP A 52 -1.299 -3.292 5.083 1.00 24.42 H new ATOM 0 HA ASP A 52 -3.830 -3.307 3.671 1.00 31.25 H new ATOM 0 HB2 ASP A 52 -3.237 -4.436 5.907 1.00 31.52 H new ATOM 0 HB3 ASP A 52 -3.191 -2.825 6.595 1.00 31.52 H new ATOM 852 N PRO A 53 -4.444 -0.859 3.788 1.00 11.03 N ATOM 853 CA PRO A 53 -4.757 0.569 3.750 1.00 3.22 C ATOM 854 C PRO A 53 -5.116 1.184 5.125 1.00 12.43 C ATOM 855 O PRO A 53 -5.077 2.402 5.274 1.00 72.32 O ATOM 856 CB PRO A 53 -5.960 0.662 2.793 1.00 65.43 C ATOM 857 CG PRO A 53 -6.505 -0.723 2.705 1.00 1.43 C ATOM 858 CD PRO A 53 -5.348 -1.643 2.922 1.00 52.04 C ATOM 0 HA PRO A 53 -3.883 1.137 3.430 1.00 3.22 H new ATOM 0 HB2 PRO A 53 -6.710 1.356 3.172 1.00 65.43 H new ATOM 0 HB3 PRO A 53 -5.654 1.027 1.812 1.00 65.43 H new ATOM 0 HG2 PRO A 53 -7.277 -0.885 3.457 1.00 1.43 H new ATOM 0 HG3 PRO A 53 -6.965 -0.899 1.732 1.00 1.43 H new ATOM 0 HD2 PRO A 53 -5.658 -2.572 3.401 1.00 52.04 H new ATOM 0 HD3 PRO A 53 -4.868 -1.914 1.981 1.00 52.04 H new ATOM 866 N LYS A 54 -5.440 0.349 6.131 1.00 75.34 N ATOM 867 CA LYS A 54 -5.849 0.864 7.451 1.00 74.51 C ATOM 868 C LYS A 54 -4.687 1.473 8.225 1.00 23.24 C ATOM 869 O LYS A 54 -4.902 2.209 9.205 1.00 3.01 O ATOM 870 CB LYS A 54 -6.483 -0.215 8.306 1.00 41.22 C ATOM 871 CG LYS A 54 -5.523 -1.254 8.823 1.00 54.22 C ATOM 872 CD LYS A 54 -6.241 -2.224 9.696 1.00 52.45 C ATOM 873 CE LYS A 54 -7.208 -3.105 8.907 1.00 5.44 C ATOM 874 NZ LYS A 54 -7.881 -4.095 9.772 1.00 43.23 N ATOM 0 H LYS A 54 -5.427 -0.668 6.058 1.00 75.34 H new ATOM 0 HA LYS A 54 -6.582 1.643 7.242 1.00 74.51 H new ATOM 0 HB2 LYS A 54 -6.978 0.257 9.155 1.00 41.22 H new ATOM 0 HB3 LYS A 54 -7.257 -0.714 7.723 1.00 41.22 H new ATOM 0 HG2 LYS A 54 -5.058 -1.779 7.988 1.00 54.22 H new ATOM 0 HG3 LYS A 54 -4.721 -0.773 9.383 1.00 54.22 H new ATOM 0 HD2 LYS A 54 -5.515 -2.854 10.210 1.00 52.45 H new ATOM 0 HD3 LYS A 54 -6.791 -1.681 10.464 1.00 52.45 H new ATOM 0 HE2 LYS A 54 -7.956 -2.479 8.422 1.00 5.44 H new ATOM 0 HE3 LYS A 54 -6.665 -3.623 8.117 1.00 5.44 H new ATOM 0 HZ1 LYS A 54 -8.529 -4.673 9.199 1.00 43.23 H new ATOM 0 HZ2 LYS A 54 -7.169 -4.709 10.216 1.00 43.23 H new ATOM 0 HZ3 LYS A 54 -8.420 -3.601 10.511 1.00 43.23 H new ATOM 888 N LEU A 55 -3.468 1.161 7.806 1.00 42.04 N ATOM 889 CA LEU A 55 -2.281 1.635 8.478 1.00 64.13 C ATOM 890 C LEU A 55 -2.216 3.144 8.518 1.00 30.23 C ATOM 891 O LEU A 55 -2.492 3.820 7.530 1.00 64.41 O ATOM 892 CB LEU A 55 -1.031 1.035 7.853 1.00 2.30 C ATOM 893 CG LEU A 55 -0.778 -0.452 8.130 1.00 54.12 C ATOM 894 CD1 LEU A 55 0.448 -0.919 7.392 1.00 40.04 C ATOM 895 CD2 LEU A 55 -0.590 -0.697 9.615 1.00 33.12 C ATOM 0 H LEU A 55 -3.282 0.574 6.993 1.00 42.04 H new ATOM 0 HA LEU A 55 -2.333 1.299 9.514 1.00 64.13 H new ATOM 0 HB2 LEU A 55 -1.086 1.177 6.774 1.00 2.30 H new ATOM 0 HB3 LEU A 55 -0.168 1.600 8.205 1.00 2.30 H new ATOM 0 HG LEU A 55 -1.647 -1.011 7.784 1.00 54.12 H new ATOM 0 HD11 LEU A 55 0.616 -1.976 7.598 1.00 40.04 H new ATOM 0 HD12 LEU A 55 0.305 -0.776 6.321 1.00 40.04 H new ATOM 0 HD13 LEU A 55 1.313 -0.343 7.722 1.00 40.04 H new ATOM 0 HD21 LEU A 55 -0.412 -1.758 9.789 1.00 33.12 H new ATOM 0 HD22 LEU A 55 0.264 -0.122 9.973 1.00 33.12 H new ATOM 0 HD23 LEU A 55 -1.487 -0.387 10.151 1.00 33.12 H new ATOM 907 N LYS A 56 -1.834 3.655 9.662 1.00 24.20 N ATOM 908 CA LYS A 56 -1.797 5.079 9.929 1.00 64.31 C ATOM 909 C LYS A 56 -0.816 5.771 9.007 1.00 73.34 C ATOM 910 O LYS A 56 -1.150 6.780 8.394 1.00 22.54 O ATOM 911 CB LYS A 56 -1.444 5.337 11.403 1.00 53.03 C ATOM 912 CG LYS A 56 -1.442 6.805 11.814 1.00 10.25 C ATOM 913 CD LYS A 56 -1.097 6.960 13.283 1.00 54.24 C ATOM 914 CE LYS A 56 -1.135 8.413 13.728 1.00 61.31 C ATOM 915 NZ LYS A 56 -0.801 8.555 15.162 1.00 55.14 N ATOM 0 H LYS A 56 -1.533 3.085 10.452 1.00 24.20 H new ATOM 0 HA LYS A 56 -2.786 5.494 9.737 1.00 64.31 H new ATOM 0 HB2 LYS A 56 -2.154 4.800 12.031 1.00 53.03 H new ATOM 0 HB3 LYS A 56 -0.459 4.917 11.605 1.00 53.03 H new ATOM 0 HG2 LYS A 56 -0.722 7.355 11.208 1.00 10.25 H new ATOM 0 HG3 LYS A 56 -2.421 7.242 11.619 1.00 10.25 H new ATOM 0 HD2 LYS A 56 -1.797 6.379 13.883 1.00 54.24 H new ATOM 0 HD3 LYS A 56 -0.104 6.551 13.467 1.00 54.24 H new ATOM 0 HE2 LYS A 56 -0.432 8.995 13.131 1.00 61.31 H new ATOM 0 HE3 LYS A 56 -2.127 8.824 13.543 1.00 61.31 H new ATOM 0 HZ1 LYS A 56 -0.837 9.559 15.429 1.00 55.14 H new ATOM 0 HZ2 LYS A 56 -1.486 8.020 15.733 1.00 55.14 H new ATOM 0 HZ3 LYS A 56 0.156 8.185 15.334 1.00 55.14 H new ATOM 929 N TRP A 57 0.384 5.202 8.863 1.00 40.41 N ATOM 930 CA TRP A 57 1.381 5.818 7.998 1.00 20.13 C ATOM 931 C TRP A 57 0.960 5.712 6.537 1.00 71.41 C ATOM 932 O TRP A 57 1.383 6.503 5.703 1.00 22.51 O ATOM 933 CB TRP A 57 2.806 5.259 8.215 1.00 12.10 C ATOM 934 CG TRP A 57 3.028 3.819 7.823 1.00 10.14 C ATOM 935 CD1 TRP A 57 2.892 2.714 8.604 1.00 23.02 C ATOM 936 CD2 TRP A 57 3.468 3.349 6.547 1.00 54.23 C ATOM 937 NE1 TRP A 57 3.219 1.595 7.894 1.00 31.21 N ATOM 938 CE2 TRP A 57 3.575 1.958 6.631 1.00 24.12 C ATOM 939 CE3 TRP A 57 3.780 3.975 5.343 1.00 31.25 C ATOM 940 CZ2 TRP A 57 3.983 1.182 5.559 1.00 23.51 C ATOM 941 CZ3 TRP A 57 4.185 3.204 4.279 1.00 64.43 C ATOM 942 CH2 TRP A 57 4.284 1.822 4.393 1.00 70.52 C ATOM 0 H TRP A 57 0.679 4.340 9.322 1.00 40.41 H new ATOM 0 HA TRP A 57 1.429 6.871 8.275 1.00 20.13 H new ATOM 0 HB2 TRP A 57 3.505 5.878 7.653 1.00 12.10 H new ATOM 0 HB3 TRP A 57 3.059 5.369 9.269 1.00 12.10 H new ATOM 0 HD1 TRP A 57 2.572 2.721 9.635 1.00 23.02 H new ATOM 0 HE1 TRP A 57 3.200 0.640 8.252 1.00 31.21 H new ATOM 0 HE3 TRP A 57 3.705 5.048 5.247 1.00 31.25 H new ATOM 0 HZ2 TRP A 57 4.060 0.108 5.643 1.00 23.51 H new ATOM 0 HZ3 TRP A 57 4.430 3.679 3.341 1.00 64.43 H new ATOM 0 HH2 TRP A 57 4.606 1.243 3.540 1.00 70.52 H new ATOM 953 N ILE A 58 0.110 4.734 6.247 1.00 11.12 N ATOM 954 CA ILE A 58 -0.446 4.566 4.924 1.00 45.43 C ATOM 955 C ILE A 58 -1.504 5.629 4.678 1.00 44.13 C ATOM 956 O ILE A 58 -1.529 6.243 3.628 1.00 32.53 O ATOM 957 CB ILE A 58 -1.034 3.142 4.702 1.00 4.30 C ATOM 958 CG1 ILE A 58 0.072 2.081 4.683 1.00 32.34 C ATOM 959 CG2 ILE A 58 -1.804 3.090 3.411 1.00 70.04 C ATOM 960 CD1 ILE A 58 1.033 2.236 3.521 1.00 71.41 C ATOM 0 H ILE A 58 -0.208 4.041 6.925 1.00 11.12 H new ATOM 0 HA ILE A 58 0.365 4.683 4.205 1.00 45.43 H new ATOM 0 HB ILE A 58 -1.705 2.927 5.534 1.00 4.30 H new ATOM 0 HG12 ILE A 58 0.631 2.133 5.617 1.00 32.34 H new ATOM 0 HG13 ILE A 58 -0.384 1.092 4.639 1.00 32.34 H new ATOM 0 HG21 ILE A 58 -2.209 2.088 3.269 1.00 70.04 H new ATOM 0 HG22 ILE A 58 -2.621 3.810 3.445 1.00 70.04 H new ATOM 0 HG23 ILE A 58 -1.140 3.334 2.581 1.00 70.04 H new ATOM 0 HD11 ILE A 58 1.790 1.453 3.568 1.00 71.41 H new ATOM 0 HD12 ILE A 58 0.485 2.155 2.582 1.00 71.41 H new ATOM 0 HD13 ILE A 58 1.516 3.212 3.576 1.00 71.41 H new ATOM 972 N GLN A 59 -2.359 5.857 5.659 1.00 45.10 N ATOM 973 CA GLN A 59 -3.359 6.916 5.570 1.00 73.33 C ATOM 974 C GLN A 59 -2.685 8.249 5.277 1.00 70.43 C ATOM 975 O GLN A 59 -3.078 8.978 4.336 1.00 72.32 O ATOM 976 CB GLN A 59 -4.168 7.006 6.861 1.00 73.00 C ATOM 977 CG GLN A 59 -5.094 5.827 7.117 1.00 24.15 C ATOM 978 CD GLN A 59 -6.231 5.748 6.110 1.00 42.24 C ATOM 979 OE1 GLN A 59 -7.291 6.333 6.316 1.00 23.25 O ATOM 980 NE2 GLN A 59 -6.045 5.007 5.052 1.00 34.12 N ATOM 0 H GLN A 59 -2.384 5.325 6.529 1.00 45.10 H new ATOM 0 HA GLN A 59 -4.042 6.677 4.754 1.00 73.33 H new ATOM 0 HB2 GLN A 59 -3.478 7.097 7.700 1.00 73.00 H new ATOM 0 HB3 GLN A 59 -4.763 7.919 6.837 1.00 73.00 H new ATOM 0 HG2 GLN A 59 -4.518 4.903 7.082 1.00 24.15 H new ATOM 0 HG3 GLN A 59 -5.508 5.907 8.122 1.00 24.15 H new ATOM 0 HE21 GLN A 59 -5.152 4.534 4.911 1.00 34.12 H new ATOM 0 HE22 GLN A 59 -6.792 4.900 4.366 1.00 34.12 H new ATOM 989 N GLU A 60 -1.645 8.539 6.044 1.00 52.52 N ATOM 990 CA GLU A 60 -0.868 9.748 5.864 1.00 3.04 C ATOM 991 C GLU A 60 -0.200 9.727 4.489 1.00 2.44 C ATOM 992 O GLU A 60 -0.081 10.758 3.847 1.00 52.21 O ATOM 993 CB GLU A 60 0.208 9.870 6.950 1.00 51.51 C ATOM 994 CG GLU A 60 -0.302 9.770 8.385 1.00 22.00 C ATOM 995 CD GLU A 60 -1.409 10.741 8.702 1.00 45.41 C ATOM 996 OE1 GLU A 60 -1.164 11.971 8.690 1.00 32.41 O ATOM 997 OE2 GLU A 60 -2.528 10.292 9.002 1.00 2.03 O ATOM 0 H GLU A 60 -1.320 7.943 6.805 1.00 52.52 H new ATOM 0 HA GLU A 60 -1.538 10.604 5.939 1.00 3.04 H new ATOM 0 HB2 GLU A 60 0.952 9.090 6.791 1.00 51.51 H new ATOM 0 HB3 GLU A 60 0.717 10.826 6.828 1.00 51.51 H new ATOM 0 HG2 GLU A 60 -0.658 8.756 8.565 1.00 22.00 H new ATOM 0 HG3 GLU A 60 0.528 9.943 9.069 1.00 22.00 H new ATOM 1004 N TYR A 61 0.214 8.528 4.053 1.00 33.35 N ATOM 1005 CA TYR A 61 0.847 8.311 2.747 1.00 45.24 C ATOM 1006 C TYR A 61 -0.049 8.720 1.601 1.00 51.24 C ATOM 1007 O TYR A 61 0.379 9.461 0.721 1.00 42.55 O ATOM 1008 CB TYR A 61 1.267 6.841 2.559 1.00 44.23 C ATOM 1009 CG TYR A 61 1.721 6.506 1.161 1.00 51.43 C ATOM 1010 CD1 TYR A 61 2.962 6.906 0.683 1.00 3.25 C ATOM 1011 CD2 TYR A 61 0.885 5.806 0.308 1.00 33.51 C ATOM 1012 CE1 TYR A 61 3.349 6.610 -0.608 1.00 41.22 C ATOM 1013 CE2 TYR A 61 1.255 5.511 -0.972 1.00 61.20 C ATOM 1014 CZ TYR A 61 2.491 5.911 -1.433 1.00 23.13 C ATOM 1015 OH TYR A 61 2.869 5.623 -2.729 1.00 53.02 O ATOM 0 H TYR A 61 0.117 7.675 4.604 1.00 33.35 H new ATOM 0 HA TYR A 61 1.735 8.944 2.736 1.00 45.24 H new ATOM 0 HB2 TYR A 61 2.073 6.612 3.256 1.00 44.23 H new ATOM 0 HB3 TYR A 61 0.427 6.198 2.821 1.00 44.23 H new ATOM 0 HD1 TYR A 61 3.632 7.455 1.329 1.00 3.25 H new ATOM 0 HD2 TYR A 61 -0.083 5.486 0.664 1.00 33.51 H new ATOM 0 HE1 TYR A 61 4.317 6.923 -0.971 1.00 41.22 H new ATOM 0 HE2 TYR A 61 0.583 4.967 -1.620 1.00 61.20 H new ATOM 0 HH TYR A 61 2.153 5.125 -3.176 1.00 53.02 H new ATOM 1025 N LEU A 62 -1.278 8.227 1.581 1.00 22.34 N ATOM 1026 CA LEU A 62 -2.149 8.574 0.490 1.00 72.41 C ATOM 1027 C LEU A 62 -2.533 10.015 0.541 1.00 70.13 C ATOM 1028 O LEU A 62 -2.583 10.668 -0.488 1.00 54.35 O ATOM 1029 CB LEU A 62 -3.361 7.654 0.286 1.00 3.32 C ATOM 1030 CG LEU A 62 -3.049 6.190 -0.082 1.00 35.42 C ATOM 1031 CD1 LEU A 62 -2.857 5.333 1.125 1.00 11.11 C ATOM 1032 CD2 LEU A 62 -4.075 5.613 -1.039 1.00 22.33 C ATOM 0 H LEU A 62 -1.677 7.607 2.286 1.00 22.34 H new ATOM 0 HA LEU A 62 -1.550 8.404 -0.405 1.00 72.41 H new ATOM 0 HB2 LEU A 62 -3.953 7.659 1.201 1.00 3.32 H new ATOM 0 HB3 LEU A 62 -3.986 8.079 -0.500 1.00 3.32 H new ATOM 0 HG LEU A 62 -2.096 6.196 -0.611 1.00 35.42 H new ATOM 0 HD11 LEU A 62 -2.640 4.311 0.815 1.00 11.11 H new ATOM 0 HD12 LEU A 62 -2.026 5.718 1.716 1.00 11.11 H new ATOM 0 HD13 LEU A 62 -3.766 5.344 1.727 1.00 11.11 H new ATOM 0 HD21 LEU A 62 -3.816 4.580 -1.271 1.00 22.33 H new ATOM 0 HD22 LEU A 62 -5.062 5.644 -0.577 1.00 22.33 H new ATOM 0 HD23 LEU A 62 -4.086 6.199 -1.958 1.00 22.33 H new ATOM 1044 N GLU A 63 -2.764 10.537 1.741 1.00 32.21 N ATOM 1045 CA GLU A 63 -3.031 11.976 1.863 1.00 70.11 C ATOM 1046 C GLU A 63 -1.832 12.780 1.342 1.00 41.33 C ATOM 1047 O GLU A 63 -1.988 13.799 0.657 1.00 22.34 O ATOM 1048 CB GLU A 63 -3.368 12.377 3.291 1.00 54.55 C ATOM 1049 CG GLU A 63 -4.643 11.758 3.820 1.00 54.40 C ATOM 1050 CD GLU A 63 -4.997 12.280 5.179 1.00 2.24 C ATOM 1051 OE1 GLU A 63 -4.241 12.060 6.115 1.00 54.13 O ATOM 1052 OE2 GLU A 63 -6.048 12.950 5.324 1.00 14.12 O ATOM 0 H GLU A 63 -2.774 10.013 2.616 1.00 32.21 H new ATOM 0 HA GLU A 63 -3.906 12.203 1.254 1.00 70.11 H new ATOM 0 HB2 GLU A 63 -2.541 12.093 3.942 1.00 54.55 H new ATOM 0 HB3 GLU A 63 -3.455 13.462 3.342 1.00 54.55 H new ATOM 0 HG2 GLU A 63 -5.460 11.963 3.128 1.00 54.40 H new ATOM 0 HG3 GLU A 63 -4.529 10.675 3.866 1.00 54.40 H new ATOM 1059 N LYS A 64 -0.643 12.290 1.662 1.00 35.41 N ATOM 1060 CA LYS A 64 0.619 12.849 1.198 1.00 33.44 C ATOM 1061 C LYS A 64 0.668 12.876 -0.319 1.00 64.11 C ATOM 1062 O LYS A 64 0.572 13.923 -0.920 1.00 1.32 O ATOM 1063 CB LYS A 64 1.774 11.988 1.719 1.00 1.12 C ATOM 1064 CG LYS A 64 3.142 12.312 1.146 1.00 50.52 C ATOM 1065 CD LYS A 64 3.683 13.660 1.608 1.00 74.42 C ATOM 1066 CE LYS A 64 3.859 13.720 3.117 1.00 13.23 C ATOM 1067 NZ LYS A 64 4.435 15.007 3.554 1.00 70.54 N ATOM 0 H LYS A 64 -0.526 11.475 2.264 1.00 35.41 H new ATOM 0 HA LYS A 64 0.707 13.869 1.572 1.00 33.44 H new ATOM 0 HB2 LYS A 64 1.820 12.091 2.803 1.00 1.12 H new ATOM 0 HB3 LYS A 64 1.549 10.943 1.507 1.00 1.12 H new ATOM 0 HG2 LYS A 64 3.844 11.529 1.433 1.00 50.52 H new ATOM 0 HG3 LYS A 64 3.084 12.305 0.058 1.00 50.52 H new ATOM 0 HD2 LYS A 64 4.641 13.851 1.124 1.00 74.42 H new ATOM 0 HD3 LYS A 64 3.003 14.451 1.291 1.00 74.42 H new ATOM 0 HE2 LYS A 64 2.894 13.571 3.601 1.00 13.23 H new ATOM 0 HE3 LYS A 64 4.506 12.905 3.440 1.00 13.23 H new ATOM 0 HZ1 LYS A 64 4.539 15.007 4.589 1.00 70.54 H new ATOM 0 HZ2 LYS A 64 5.367 15.138 3.112 1.00 70.54 H new ATOM 0 HZ3 LYS A 64 3.805 15.784 3.269 1.00 70.54 H new ATOM 1081 N ALA A 65 0.782 11.699 -0.908 1.00 2.03 N ATOM 1082 CA ALA A 65 0.896 11.531 -2.359 1.00 23.51 C ATOM 1083 C ALA A 65 -0.253 12.171 -3.145 1.00 35.11 C ATOM 1084 O ALA A 65 -0.063 12.598 -4.286 1.00 31.44 O ATOM 1085 CB ALA A 65 1.012 10.068 -2.710 1.00 24.42 C ATOM 0 H ALA A 65 0.799 10.819 -0.393 1.00 2.03 H new ATOM 0 HA ALA A 65 1.803 12.059 -2.655 1.00 23.51 H new ATOM 0 HB1 ALA A 65 1.096 9.959 -3.791 1.00 24.42 H new ATOM 0 HB2 ALA A 65 1.898 9.649 -2.233 1.00 24.42 H new ATOM 0 HB3 ALA A 65 0.126 9.538 -2.360 1.00 24.42 H new ATOM 1091 N LEU A 66 -1.431 12.231 -2.564 1.00 10.43 N ATOM 1092 CA LEU A 66 -2.541 12.858 -3.246 1.00 33.42 C ATOM 1093 C LEU A 66 -2.485 14.386 -3.145 1.00 25.21 C ATOM 1094 O LEU A 66 -2.915 15.092 -4.061 1.00 42.42 O ATOM 1095 CB LEU A 66 -3.897 12.299 -2.796 1.00 31.31 C ATOM 1096 CG LEU A 66 -4.143 10.809 -3.105 1.00 2.13 C ATOM 1097 CD1 LEU A 66 -5.490 10.362 -2.572 1.00 43.44 C ATOM 1098 CD2 LEU A 66 -4.050 10.541 -4.604 1.00 23.34 C ATOM 0 H LEU A 66 -1.643 11.861 -1.638 1.00 10.43 H new ATOM 0 HA LEU A 66 -2.440 12.605 -4.301 1.00 33.42 H new ATOM 0 HB2 LEU A 66 -3.992 12.448 -1.720 1.00 31.31 H new ATOM 0 HB3 LEU A 66 -4.685 12.884 -3.270 1.00 31.31 H new ATOM 0 HG LEU A 66 -3.366 10.232 -2.604 1.00 2.13 H new ATOM 0 HD11 LEU A 66 -5.641 9.307 -2.802 1.00 43.44 H new ATOM 0 HD12 LEU A 66 -5.520 10.505 -1.492 1.00 43.44 H new ATOM 0 HD13 LEU A 66 -6.280 10.951 -3.038 1.00 43.44 H new ATOM 0 HD21 LEU A 66 -4.227 9.483 -4.796 1.00 23.34 H new ATOM 0 HD22 LEU A 66 -4.799 11.135 -5.127 1.00 23.34 H new ATOM 0 HD23 LEU A 66 -3.057 10.813 -4.961 1.00 23.34 H new ATOM 1110 N ASN A 67 -1.953 14.901 -2.057 1.00 24.21 N ATOM 1111 CA ASN A 67 -1.798 16.355 -1.908 1.00 10.02 C ATOM 1112 C ASN A 67 -0.543 16.832 -2.642 1.00 60.04 C ATOM 1113 O ASN A 67 -0.492 17.954 -3.140 1.00 44.21 O ATOM 1114 CB ASN A 67 -1.716 16.739 -0.422 1.00 42.34 C ATOM 1115 CG ASN A 67 -1.567 18.239 -0.174 1.00 53.11 C ATOM 1116 OD1 ASN A 67 -2.560 18.961 -0.056 1.00 55.44 O ATOM 1117 ND2 ASN A 67 -0.348 18.711 -0.059 1.00 61.32 N ATOM 0 H ASN A 67 -1.620 14.352 -1.264 1.00 24.21 H new ATOM 0 HA ASN A 67 -2.670 16.841 -2.346 1.00 10.02 H new ATOM 0 HB2 ASN A 67 -2.614 16.385 0.084 1.00 42.34 H new ATOM 0 HB3 ASN A 67 -0.870 16.221 0.030 1.00 42.34 H new ATOM 0 HD21 ASN A 67 -0.201 19.702 0.134 1.00 61.32 H new ATOM 0 HD22 ASN A 67 0.452 18.087 -0.162 1.00 61.32 H new ATOM 1124 N LYS A 68 0.443 15.957 -2.701 1.00 45.22 N ATOM 1125 CA LYS A 68 1.733 16.206 -3.318 1.00 34.43 C ATOM 1126 C LYS A 68 1.599 16.469 -4.817 1.00 53.33 C ATOM 1127 O LYS A 68 1.368 15.511 -5.581 1.00 37.58 O ATOM 1128 CB LYS A 68 2.662 15.021 -3.059 1.00 63.30 C ATOM 1129 CG LYS A 68 4.078 15.232 -3.535 1.00 43.54 C ATOM 1130 CD LYS A 68 4.955 14.068 -3.145 1.00 45.24 C ATOM 1131 CE LYS A 68 6.390 14.279 -3.593 1.00 63.45 C ATOM 1132 NZ LYS A 68 6.978 15.507 -3.009 1.00 60.21 N ATOM 1133 OXT LYS A 68 1.747 17.632 -5.239 1.00 37.58 O ATOM 0 H LYS A 68 0.365 15.020 -2.307 1.00 45.22 H new ATOM 0 HA LYS A 68 2.160 17.104 -2.870 1.00 34.43 H new ATOM 0 HB2 LYS A 68 2.677 14.812 -1.989 1.00 63.30 H new ATOM 0 HB3 LYS A 68 2.253 14.138 -3.550 1.00 63.30 H new ATOM 0 HG2 LYS A 68 4.088 15.353 -4.618 1.00 43.54 H new ATOM 0 HG3 LYS A 68 4.476 16.152 -3.108 1.00 43.54 H new ATOM 0 HD2 LYS A 68 4.926 13.935 -2.063 1.00 45.24 H new ATOM 0 HD3 LYS A 68 4.565 13.152 -3.589 1.00 45.24 H new ATOM 0 HE2 LYS A 68 6.991 13.416 -3.304 1.00 63.45 H new ATOM 0 HE3 LYS A 68 6.425 14.342 -4.681 1.00 63.45 H new ATOM 0 HZ1 LYS A 68 8.011 15.486 -3.125 1.00 60.21 H new ATOM 0 HZ2 LYS A 68 6.592 16.342 -3.495 1.00 60.21 H new ATOM 0 HZ3 LYS A 68 6.744 15.557 -1.997 1.00 60.21 H new