USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 499 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 48 TYR OH : rot 30:sc= 0.0167 USER MOD Set 1.2: A 52 THR OG1 : rot 106:sc= 1.91 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.775 K(o=-0.77,f=-0.056) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -8:sc= 0.594 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -106:sc= 1.23 (180deg=-0.101) USER MOD Single : A 35 HIS : no HD1:sc= -0.79 X(o=-0.79,f=-1.1) USER MOD Single : A 36 MET CE :methyl 153:sc= -0.801 (180deg=-1.32) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -49:sc= 1.26 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -175:sc= -0.386 (180deg=-0.397) USER MOD Single : A 64 THR OG1 : rot 78:sc= 0.428 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -151:sc= 1.26 (180deg=1.15) USER MOD Single : A 72 ASN : amide:sc= 0.771 K(o=0.77,f=-0.35) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0.324 USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 82 THR OG1 : rot 180:sc= -0.122 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -4.520 11.337 -7.515 1.00 13.34 N ATOM 180 CA SER A 14 -3.465 12.245 -7.107 1.00 30.41 C ATOM 181 C SER A 14 -2.246 11.417 -6.716 1.00 24.14 C ATOM 182 O SER A 14 -2.305 10.190 -6.611 1.00 74.05 O ATOM 183 CB SER A 14 -3.936 13.060 -5.897 1.00 4.11 C ATOM 184 OG SER A 14 -4.848 14.061 -6.288 1.00 53.52 O ATOM 0 HA SER A 14 -3.215 12.924 -7.922 1.00 30.41 H new ATOM 0 HB2 SER A 14 -4.406 12.399 -5.169 1.00 4.11 H new ATOM 0 HB3 SER A 14 -3.077 13.517 -5.405 1.00 4.11 H new ATOM 0 HG SER A 14 -5.136 14.567 -5.500 1.00 53.52 H new ATOM 189 N GLU A 15 -1.150 12.112 -6.432 1.00 52.54 N ATOM 190 CA GLU A 15 0.168 11.605 -6.074 1.00 50.23 C ATOM 191 C GLU A 15 0.245 10.909 -4.703 1.00 30.42 C ATOM 192 O GLU A 15 1.297 10.913 -4.063 1.00 52.53 O ATOM 193 CB GLU A 15 1.147 12.785 -6.197 1.00 33.24 C ATOM 194 CG GLU A 15 0.928 13.911 -5.172 1.00 31.22 C ATOM 195 CD GLU A 15 1.741 15.145 -5.550 1.00 25.24 C ATOM 196 OE1 GLU A 15 2.967 14.989 -5.763 1.00 53.31 O ATOM 197 OE2 GLU A 15 1.141 16.234 -5.670 1.00 11.31 O ATOM 0 H GLU A 15 -1.163 13.132 -6.448 1.00 52.54 H new ATOM 0 HA GLU A 15 0.433 10.800 -6.760 1.00 50.23 H new ATOM 0 HB2 GLU A 15 2.164 12.408 -6.091 1.00 33.24 H new ATOM 0 HB3 GLU A 15 1.066 13.204 -7.200 1.00 33.24 H new ATOM 0 HG2 GLU A 15 -0.131 14.166 -5.125 1.00 31.22 H new ATOM 0 HG3 GLU A 15 1.218 13.568 -4.179 1.00 31.22 H new ATOM 202 N ASN A 16 -0.855 10.343 -4.202 1.00 44.32 N ATOM 203 CA ASN A 16 -0.948 9.682 -2.897 1.00 54.52 C ATOM 204 C ASN A 16 -1.686 8.337 -3.053 1.00 25.20 C ATOM 205 O ASN A 16 -2.269 7.821 -2.101 1.00 51.14 O ATOM 206 CB ASN A 16 -1.583 10.602 -1.820 1.00 53.35 C ATOM 207 CG ASN A 16 -1.484 12.111 -2.052 1.00 64.45 C ATOM 208 OD1 ASN A 16 -2.477 12.827 -2.118 1.00 51.21 O ATOM 209 ND2 ASN A 16 -0.289 12.656 -2.208 1.00 52.14 N ATOM 0 H ASN A 16 -1.738 10.332 -4.712 1.00 44.32 H new ATOM 0 HA ASN A 16 0.058 9.473 -2.534 1.00 54.52 H new ATOM 0 HB2 ASN A 16 -2.638 10.341 -1.730 1.00 53.35 H new ATOM 0 HB3 ASN A 16 -1.116 10.375 -0.862 1.00 53.35 H new ATOM 0 HD21 ASN A 16 -0.204 13.658 -2.380 1.00 52.14 H new ATOM 0 HD22 ASN A 16 0.547 12.075 -2.156 1.00 52.14 H new ATOM 215 N ARG A 17 -1.689 7.757 -4.262 1.00 52.43 N ATOM 216 CA ARG A 17 -2.530 6.607 -4.635 1.00 61.21 C ATOM 217 C ARG A 17 -1.679 5.414 -5.044 1.00 44.32 C ATOM 218 O ARG A 17 -0.621 5.586 -5.644 1.00 51.34 O ATOM 219 CB ARG A 17 -3.535 7.026 -5.731 1.00 41.42 C ATOM 220 CG ARG A 17 -4.915 6.369 -5.577 1.00 63.13 C ATOM 221 CD ARG A 17 -5.263 5.144 -6.441 1.00 74.03 C ATOM 222 NE ARG A 17 -6.728 4.928 -6.559 1.00 32.40 N ATOM 223 CZ ARG A 17 -7.671 5.059 -5.606 1.00 21.20 C ATOM 224 NH1 ARG A 17 -7.343 5.109 -4.329 1.00 5.44 N ATOM 225 NH2 ARG A 17 -8.962 5.140 -5.914 1.00 45.53 N ATOM 0 H ARG A 17 -1.094 8.080 -5.025 1.00 52.43 H new ATOM 0 HA ARG A 17 -3.105 6.286 -3.766 1.00 61.21 H new ATOM 0 HB2 ARG A 17 -3.652 8.109 -5.711 1.00 41.42 H new ATOM 0 HB3 ARG A 17 -3.125 6.768 -6.707 1.00 41.42 H new ATOM 0 HG2 ARG A 17 -5.024 6.076 -4.533 1.00 63.13 H new ATOM 0 HG3 ARG A 17 -5.666 7.134 -5.774 1.00 63.13 H new ATOM 0 HD2 ARG A 17 -4.837 5.272 -7.436 1.00 74.03 H new ATOM 0 HD3 ARG A 17 -4.802 4.256 -6.009 1.00 74.03 H new ATOM 0 HE ARG A 17 -7.063 4.644 -7.480 1.00 32.40 H new ATOM 0 HH11 ARG A 17 -6.363 5.048 -4.051 1.00 5.44 H new ATOM 0 HH12 ARG A 17 -8.069 5.208 -3.619 1.00 5.44 H new ATOM 0 HH21 ARG A 17 -9.257 5.103 -6.890 1.00 45.53 H new ATOM 0 HH22 ARG A 17 -9.658 5.239 -5.174 1.00 45.53 H new ATOM 236 N VAL A 18 -2.128 4.210 -4.700 1.00 45.45 N ATOM 237 CA VAL A 18 -1.334 2.983 -4.726 1.00 31.30 C ATOM 238 C VAL A 18 -2.243 1.803 -5.135 1.00 10.24 C ATOM 239 O VAL A 18 -3.453 1.891 -4.941 1.00 25.41 O ATOM 240 CB VAL A 18 -0.627 2.806 -3.349 1.00 50.34 C ATOM 241 CG1 VAL A 18 0.805 3.360 -3.381 1.00 65.13 C ATOM 242 CG2 VAL A 18 -1.292 3.503 -2.144 1.00 1.11 C ATOM 0 H VAL A 18 -3.086 4.056 -4.385 1.00 45.45 H new ATOM 0 HA VAL A 18 -0.540 3.028 -5.472 1.00 31.30 H new ATOM 0 HB VAL A 18 -0.682 1.727 -3.205 1.00 50.34 H new ATOM 0 HG11 VAL A 18 1.271 3.221 -2.405 1.00 65.13 H new ATOM 0 HG12 VAL A 18 1.383 2.830 -4.138 1.00 65.13 H new ATOM 0 HG13 VAL A 18 0.779 4.423 -3.623 1.00 65.13 H new ATOM 0 HG21 VAL A 18 -0.710 3.307 -1.244 1.00 1.11 H new ATOM 0 HG22 VAL A 18 -1.334 4.577 -2.323 1.00 1.11 H new ATOM 0 HG23 VAL A 18 -2.303 3.117 -2.013 1.00 1.11 H new ATOM 252 N VAL A 19 -1.706 0.700 -5.682 1.00 1.42 N ATOM 253 CA VAL A 19 -2.464 -0.503 -6.061 1.00 12.33 C ATOM 254 C VAL A 19 -1.645 -1.759 -5.727 1.00 21.43 C ATOM 255 O VAL A 19 -0.534 -1.930 -6.241 1.00 2.33 O ATOM 256 CB VAL A 19 -2.830 -0.512 -7.568 1.00 11.10 C ATOM 257 CG1 VAL A 19 -3.984 -1.489 -7.845 1.00 25.43 C ATOM 258 CG2 VAL A 19 -3.203 0.858 -8.141 1.00 62.14 C ATOM 0 H VAL A 19 -0.708 0.619 -5.878 1.00 1.42 H new ATOM 0 HA VAL A 19 -3.394 -0.496 -5.492 1.00 12.33 H new ATOM 0 HB VAL A 19 -1.917 -0.831 -8.070 1.00 11.10 H new ATOM 0 HG11 VAL A 19 -4.223 -1.478 -8.908 1.00 25.43 H new ATOM 0 HG12 VAL A 19 -3.687 -2.496 -7.550 1.00 25.43 H new ATOM 0 HG13 VAL A 19 -4.861 -1.187 -7.273 1.00 25.43 H new ATOM 0 HG21 VAL A 19 -3.444 0.756 -9.199 1.00 62.14 H new ATOM 0 HG22 VAL A 19 -4.068 1.252 -7.608 1.00 62.14 H new ATOM 0 HG23 VAL A 19 -2.363 1.542 -8.024 1.00 62.14 H new ATOM 268 N VAL A 20 -2.182 -2.630 -4.876 1.00 12.40 N ATOM 269 CA VAL A 20 -1.595 -3.895 -4.470 1.00 24.22 C ATOM 270 C VAL A 20 -1.961 -4.993 -5.488 1.00 5.41 C ATOM 271 O VAL A 20 -3.006 -4.909 -6.145 1.00 73.12 O ATOM 272 CB VAL A 20 -2.115 -4.202 -3.046 1.00 2.53 C ATOM 273 CG1 VAL A 20 -1.587 -5.509 -2.436 1.00 31.10 C ATOM 274 CG2 VAL A 20 -1.734 -3.079 -2.069 1.00 61.13 C ATOM 0 H VAL A 20 -3.084 -2.460 -4.431 1.00 12.40 H new ATOM 0 HA VAL A 20 -0.506 -3.851 -4.448 1.00 24.22 H new ATOM 0 HB VAL A 20 -3.193 -4.293 -3.177 1.00 2.53 H new ATOM 0 HG11 VAL A 20 -2.005 -5.640 -1.438 1.00 31.10 H new ATOM 0 HG12 VAL A 20 -1.881 -6.349 -3.065 1.00 31.10 H new ATOM 0 HG13 VAL A 20 -0.500 -5.467 -2.371 1.00 31.10 H new ATOM 0 HG21 VAL A 20 -2.111 -3.318 -1.075 1.00 61.13 H new ATOM 0 HG22 VAL A 20 -0.649 -2.981 -2.032 1.00 61.13 H new ATOM 0 HG23 VAL A 20 -2.171 -2.139 -2.406 1.00 61.13 H new ATOM 284 N SER A 21 -1.143 -6.051 -5.589 1.00 54.53 N ATOM 285 CA SER A 21 -1.394 -7.209 -6.443 1.00 72.35 C ATOM 286 C SER A 21 -0.898 -8.471 -5.743 1.00 14.40 C ATOM 287 O SER A 21 -0.123 -8.381 -4.786 1.00 71.42 O ATOM 288 CB SER A 21 -0.629 -7.074 -7.764 1.00 40.52 C ATOM 289 OG SER A 21 -0.983 -5.916 -8.490 1.00 63.22 O ATOM 0 H SER A 21 -0.271 -6.122 -5.065 1.00 54.53 H new ATOM 0 HA SER A 21 -2.465 -7.267 -6.638 1.00 72.35 H new ATOM 0 HB2 SER A 21 0.441 -7.054 -7.557 1.00 40.52 H new ATOM 0 HB3 SER A 21 -0.818 -7.954 -8.379 1.00 40.52 H new ATOM 0 HG SER A 21 -0.465 -5.880 -9.321 1.00 63.22 H new ATOM 294 N GLY A 22 -1.273 -9.644 -6.261 1.00 51.44 N ATOM 295 CA GLY A 22 -0.830 -10.928 -5.735 1.00 55.53 C ATOM 296 C GLY A 22 -1.720 -11.443 -4.603 1.00 53.41 C ATOM 297 O GLY A 22 -1.310 -12.315 -3.836 1.00 40.04 O ATOM 0 H GLY A 22 -1.898 -9.724 -7.063 1.00 51.44 H new ATOM 0 HA2 GLY A 22 -0.816 -11.661 -6.542 1.00 55.53 H new ATOM 0 HA3 GLY A 22 0.193 -10.833 -5.372 1.00 55.53 H new ATOM 301 N LEU A 23 -2.908 -10.855 -4.436 1.00 32.03 N ATOM 302 CA LEU A 23 -3.746 -11.084 -3.262 1.00 13.30 C ATOM 303 C LEU A 23 -4.394 -12.476 -3.331 1.00 60.35 C ATOM 304 O LEU A 23 -4.621 -12.969 -4.438 1.00 11.42 O ATOM 305 CB LEU A 23 -4.785 -9.953 -3.157 1.00 40.54 C ATOM 306 CG LEU A 23 -4.092 -8.656 -2.679 1.00 64.02 C ATOM 307 CD1 LEU A 23 -4.572 -7.482 -3.516 1.00 43.42 C ATOM 308 CD2 LEU A 23 -4.306 -8.404 -1.185 1.00 31.24 C ATOM 0 H LEU A 23 -3.313 -10.208 -5.112 1.00 32.03 H new ATOM 0 HA LEU A 23 -3.140 -11.068 -2.356 1.00 13.30 H new ATOM 0 HB2 LEU A 23 -5.258 -9.789 -4.125 1.00 40.54 H new ATOM 0 HB3 LEU A 23 -5.574 -10.234 -2.460 1.00 40.54 H new ATOM 0 HG LEU A 23 -3.017 -8.773 -2.817 1.00 64.02 H new ATOM 0 HD11 LEU A 23 -4.082 -6.569 -3.177 1.00 43.42 H new ATOM 0 HD12 LEU A 23 -4.327 -7.658 -4.564 1.00 43.42 H new ATOM 0 HD13 LEU A 23 -5.651 -7.376 -3.409 1.00 43.42 H new ATOM 0 HD21 LEU A 23 -3.801 -7.482 -0.895 1.00 31.24 H new ATOM 0 HD22 LEU A 23 -5.373 -8.313 -0.981 1.00 31.24 H new ATOM 0 HD23 LEU A 23 -3.897 -9.237 -0.613 1.00 31.24 H new ATOM 319 N PRO A 24 -4.643 -13.126 -2.179 1.00 33.40 N ATOM 320 CA PRO A 24 -5.214 -14.470 -2.080 1.00 13.40 C ATOM 321 C PRO A 24 -6.730 -14.460 -2.301 1.00 74.21 C ATOM 322 O PRO A 24 -7.345 -13.392 -2.228 1.00 43.21 O ATOM 323 CB PRO A 24 -4.869 -14.937 -0.662 1.00 72.34 C ATOM 324 CG PRO A 24 -4.813 -13.646 0.142 1.00 40.41 C ATOM 325 CD PRO A 24 -4.320 -12.615 -0.862 1.00 52.35 C ATOM 0 HA PRO A 24 -4.813 -15.135 -2.845 1.00 13.40 H new ATOM 0 HB2 PRO A 24 -5.624 -15.619 -0.271 1.00 72.34 H new ATOM 0 HB3 PRO A 24 -3.916 -15.466 -0.636 1.00 72.34 H new ATOM 0 HG2 PRO A 24 -5.792 -13.380 0.541 1.00 40.41 H new ATOM 0 HG3 PRO A 24 -4.136 -13.733 0.992 1.00 40.41 H new ATOM 0 HD2 PRO A 24 -4.799 -11.651 -0.693 1.00 52.35 H new ATOM 0 HD3 PRO A 24 -3.246 -12.459 -0.760 1.00 52.35 H new ATOM 330 N PRO A 25 -7.375 -15.623 -2.497 1.00 22.44 N ATOM 331 CA PRO A 25 -8.798 -15.694 -2.816 1.00 64.31 C ATOM 332 C PRO A 25 -9.700 -15.209 -1.672 1.00 60.55 C ATOM 333 O PRO A 25 -10.809 -14.749 -1.951 1.00 72.42 O ATOM 334 CB PRO A 25 -9.064 -17.150 -3.213 1.00 51.13 C ATOM 335 CG PRO A 25 -7.934 -17.932 -2.545 1.00 54.02 C ATOM 336 CD PRO A 25 -6.773 -16.943 -2.554 1.00 4.12 C ATOM 0 HA PRO A 25 -9.045 -15.015 -3.632 1.00 64.31 H new ATOM 0 HB2 PRO A 25 -10.041 -17.486 -2.865 1.00 51.13 H new ATOM 0 HB3 PRO A 25 -9.050 -17.277 -4.296 1.00 51.13 H new ATOM 0 HG2 PRO A 25 -8.198 -18.234 -1.531 1.00 54.02 H new ATOM 0 HG3 PRO A 25 -7.693 -18.841 -3.096 1.00 54.02 H new ATOM 0 HD2 PRO A 25 -6.112 -17.108 -1.703 1.00 4.12 H new ATOM 0 HD3 PRO A 25 -6.169 -17.058 -3.454 1.00 4.12 H new ATOM 341 N SER A 26 -9.226 -15.187 -0.421 1.00 15.34 N ATOM 342 CA SER A 26 -9.956 -14.660 0.733 1.00 32.44 C ATOM 343 C SER A 26 -9.184 -13.523 1.408 1.00 2.43 C ATOM 344 O SER A 26 -9.197 -13.375 2.633 1.00 24.34 O ATOM 345 CB SER A 26 -10.312 -15.824 1.664 1.00 41.11 C ATOM 346 OG SER A 26 -11.560 -15.649 2.314 1.00 62.32 O ATOM 0 H SER A 26 -8.302 -15.544 -0.179 1.00 15.34 H new ATOM 0 HA SER A 26 -10.893 -14.202 0.417 1.00 32.44 H new ATOM 0 HB2 SER A 26 -10.335 -16.749 1.088 1.00 41.11 H new ATOM 0 HB3 SER A 26 -9.529 -15.935 2.415 1.00 41.11 H new ATOM 0 HG SER A 26 -11.738 -16.419 2.893 1.00 62.32 H new ATOM 351 N GLY A 27 -8.495 -12.705 0.608 1.00 42.01 N ATOM 352 CA GLY A 27 -8.107 -11.383 1.012 1.00 24.24 C ATOM 353 C GLY A 27 -9.351 -10.523 1.009 1.00 0.51 C ATOM 354 O GLY A 27 -10.330 -10.799 0.313 1.00 15.44 O ATOM 0 H GLY A 27 -8.198 -12.956 -0.335 1.00 42.01 H new ATOM 0 HA2 GLY A 27 -7.657 -11.402 2.004 1.00 24.24 H new ATOM 0 HA3 GLY A 27 -7.359 -10.978 0.330 1.00 24.24 H new ATOM 358 N SER A 28 -9.305 -9.458 1.786 1.00 22.40 N ATOM 359 CA SER A 28 -10.244 -8.353 1.698 1.00 34.44 C ATOM 360 C SER A 28 -9.593 -7.056 2.180 1.00 44.45 C ATOM 361 O SER A 28 -8.482 -7.066 2.713 1.00 41.41 O ATOM 362 CB SER A 28 -11.516 -8.636 2.507 1.00 43.13 C ATOM 363 OG SER A 28 -12.106 -9.878 2.179 1.00 11.50 O ATOM 0 H SER A 28 -8.599 -9.333 2.512 1.00 22.40 H new ATOM 0 HA SER A 28 -10.525 -8.241 0.651 1.00 34.44 H new ATOM 0 HB2 SER A 28 -11.276 -8.622 3.570 1.00 43.13 H new ATOM 0 HB3 SER A 28 -12.238 -7.838 2.332 1.00 43.13 H new ATOM 0 HG SER A 28 -11.647 -10.264 1.404 1.00 11.50 H new ATOM 368 N TRP A 29 -10.302 -5.935 2.021 1.00 31.13 N ATOM 369 CA TRP A 29 -9.854 -4.613 2.447 1.00 1.21 C ATOM 370 C TRP A 29 -9.682 -4.531 3.961 1.00 52.22 C ATOM 371 O TRP A 29 -8.963 -3.655 4.444 1.00 34.30 O ATOM 372 CB TRP A 29 -10.858 -3.561 1.957 1.00 12.50 C ATOM 373 CG TRP A 29 -12.301 -3.800 2.276 1.00 63.13 C ATOM 374 CD1 TRP A 29 -13.235 -4.230 1.397 1.00 41.22 C ATOM 375 CD2 TRP A 29 -12.991 -3.651 3.554 1.00 24.33 C ATOM 376 NE1 TRP A 29 -14.439 -4.389 2.050 1.00 62.01 N ATOM 377 CE2 TRP A 29 -14.322 -4.137 3.400 1.00 65.22 C ATOM 378 CE3 TRP A 29 -12.623 -3.194 4.838 1.00 4.50 C ATOM 379 CZ2 TRP A 29 -15.195 -4.288 4.490 1.00 32.11 C ATOM 380 CZ3 TRP A 29 -13.499 -3.314 5.934 1.00 65.11 C ATOM 381 CH2 TRP A 29 -14.771 -3.886 5.768 1.00 24.22 C ATOM 0 H TRP A 29 -11.223 -5.925 1.583 1.00 31.13 H new ATOM 0 HA TRP A 29 -8.875 -4.421 2.008 1.00 1.21 H new ATOM 0 HB2 TRP A 29 -10.573 -2.597 2.379 1.00 12.50 H new ATOM 0 HB3 TRP A 29 -10.760 -3.477 0.875 1.00 12.50 H new ATOM 0 HD1 TRP A 29 -13.064 -4.419 0.348 1.00 41.22 H new ATOM 0 HE1 TRP A 29 -15.309 -4.660 1.591 1.00 62.01 H new ATOM 0 HE3 TRP A 29 -11.652 -2.744 4.982 1.00 4.50 H new ATOM 0 HZ2 TRP A 29 -16.180 -4.708 4.348 1.00 32.11 H new ATOM 0 HZ3 TRP A 29 -13.191 -2.964 6.908 1.00 65.11 H new ATOM 0 HH2 TRP A 29 -15.421 -4.017 6.620 1.00 24.22 H new ATOM 391 N GLN A 30 -10.348 -5.422 4.699 1.00 74.41 N ATOM 392 CA GLN A 30 -10.372 -5.430 6.144 1.00 61.23 C ATOM 393 C GLN A 30 -8.970 -5.736 6.661 1.00 31.04 C ATOM 394 O GLN A 30 -8.375 -4.847 7.277 1.00 1.21 O ATOM 395 CB GLN A 30 -11.471 -6.390 6.623 1.00 4.54 C ATOM 396 CG GLN A 30 -11.850 -6.174 8.093 1.00 45.15 C ATOM 397 CD GLN A 30 -13.164 -6.883 8.416 1.00 3.22 C ATOM 398 OE1 GLN A 30 -13.287 -8.098 8.284 1.00 50.21 O ATOM 399 NE2 GLN A 30 -14.185 -6.155 8.832 1.00 73.25 N ATOM 0 H GLN A 30 -10.898 -6.175 4.286 1.00 74.41 H new ATOM 0 HA GLN A 30 -10.633 -4.456 6.558 1.00 61.23 H new ATOM 0 HB2 GLN A 30 -12.357 -6.260 6.001 1.00 4.54 H new ATOM 0 HB3 GLN A 30 -11.134 -7.418 6.487 1.00 4.54 H new ATOM 0 HG2 GLN A 30 -11.057 -6.552 8.738 1.00 45.15 H new ATOM 0 HG3 GLN A 30 -11.945 -5.108 8.297 1.00 45.15 H new ATOM 0 HE21 GLN A 30 -14.081 -5.146 8.941 1.00 73.25 H new ATOM 0 HE22 GLN A 30 -15.077 -6.602 9.044 1.00 73.25 H new ATOM 406 N ASP A 31 -8.410 -6.925 6.392 1.00 21.41 N ATOM 407 CA ASP A 31 -7.042 -7.177 6.854 1.00 23.43 C ATOM 408 C ASP A 31 -6.059 -6.247 6.146 1.00 5.33 C ATOM 409 O ASP A 31 -5.145 -5.758 6.788 1.00 1.42 O ATOM 410 CB ASP A 31 -6.572 -8.637 6.753 1.00 23.42 C ATOM 411 CG ASP A 31 -5.858 -9.009 8.061 1.00 52.05 C ATOM 412 OD1 ASP A 31 -4.656 -8.695 8.201 1.00 71.24 O ATOM 413 OD2 ASP A 31 -6.515 -9.589 8.953 1.00 34.32 O ATOM 0 H ASP A 31 -8.856 -7.689 5.884 1.00 21.41 H new ATOM 0 HA ASP A 31 -7.062 -6.963 7.923 1.00 23.43 H new ATOM 0 HB2 ASP A 31 -7.422 -9.298 6.584 1.00 23.42 H new ATOM 0 HB3 ASP A 31 -5.898 -8.761 5.905 1.00 23.42 H new ATOM 417 N LEU A 32 -6.281 -5.900 4.869 1.00 73.22 N ATOM 418 CA LEU A 32 -5.423 -4.955 4.132 1.00 65.12 C ATOM 419 C LEU A 32 -5.238 -3.653 4.918 1.00 44.11 C ATOM 420 O LEU A 32 -4.103 -3.223 5.078 1.00 62.25 O ATOM 421 CB LEU A 32 -6.000 -4.689 2.726 1.00 42.53 C ATOM 422 CG LEU A 32 -5.103 -4.137 1.581 1.00 5.24 C ATOM 423 CD1 LEU A 32 -4.311 -2.874 1.913 1.00 51.33 C ATOM 424 CD2 LEU A 32 -4.091 -5.217 1.194 1.00 33.40 C ATOM 0 H LEU A 32 -7.058 -6.265 4.318 1.00 73.22 H new ATOM 0 HA LEU A 32 -4.437 -5.405 4.012 1.00 65.12 H new ATOM 0 HB2 LEU A 32 -6.426 -5.628 2.373 1.00 42.53 H new ATOM 0 HB3 LEU A 32 -6.828 -3.990 2.848 1.00 42.53 H new ATOM 0 HG LEU A 32 -5.793 -3.870 0.780 1.00 5.24 H new ATOM 0 HD11 LEU A 32 -3.721 -2.576 1.046 1.00 51.33 H new ATOM 0 HD12 LEU A 32 -5.000 -2.071 2.176 1.00 51.33 H new ATOM 0 HD13 LEU A 32 -3.646 -3.072 2.754 1.00 51.33 H new ATOM 0 HD21 LEU A 32 -3.453 -4.847 0.391 1.00 33.40 H new ATOM 0 HD22 LEU A 32 -3.477 -5.467 2.059 1.00 33.40 H new ATOM 0 HD23 LEU A 32 -4.621 -6.107 0.855 1.00 33.40 H new ATOM 435 N LYS A 33 -6.303 -3.036 5.448 1.00 52.33 N ATOM 436 CA LYS A 33 -6.165 -1.805 6.235 1.00 50.21 C ATOM 437 C LYS A 33 -5.431 -2.059 7.550 1.00 31.10 C ATOM 438 O LYS A 33 -4.727 -1.180 8.045 1.00 51.12 O ATOM 439 CB LYS A 33 -7.545 -1.176 6.501 1.00 43.31 C ATOM 440 CG LYS A 33 -7.416 0.352 6.650 1.00 54.53 C ATOM 441 CD LYS A 33 -8.770 1.071 6.772 1.00 50.25 C ATOM 442 CE LYS A 33 -8.650 2.511 6.247 1.00 54.14 C ATOM 443 NZ LYS A 33 -8.539 3.532 7.304 1.00 4.11 N ATOM 0 H LYS A 33 -7.263 -3.367 5.347 1.00 52.33 H new ATOM 0 HA LYS A 33 -5.567 -1.105 5.651 1.00 50.21 H new ATOM 0 HB2 LYS A 33 -8.224 -1.412 5.682 1.00 43.31 H new ATOM 0 HB3 LYS A 33 -7.978 -1.601 7.406 1.00 43.31 H new ATOM 0 HG2 LYS A 33 -6.815 0.574 7.532 1.00 54.53 H new ATOM 0 HG3 LYS A 33 -6.878 0.749 5.789 1.00 54.53 H new ATOM 0 HD2 LYS A 33 -9.530 0.531 6.207 1.00 50.25 H new ATOM 0 HD3 LYS A 33 -9.094 1.080 7.813 1.00 50.25 H new ATOM 0 HE2 LYS A 33 -7.776 2.578 5.599 1.00 54.14 H new ATOM 0 HE3 LYS A 33 -9.521 2.735 5.631 1.00 54.14 H new ATOM 0 HZ1 LYS A 33 -9.437 4.050 7.382 1.00 4.11 H new ATOM 0 HZ2 LYS A 33 -8.326 3.071 8.211 1.00 4.11 H new ATOM 0 HZ3 LYS A 33 -7.775 4.197 7.066 1.00 4.11 H new ATOM 453 N ASP A 34 -5.602 -3.249 8.119 1.00 13.21 N ATOM 454 CA ASP A 34 -4.981 -3.649 9.378 1.00 4.44 C ATOM 455 C ASP A 34 -3.539 -4.137 9.211 1.00 3.20 C ATOM 456 O ASP A 34 -2.834 -4.297 10.212 1.00 24.43 O ATOM 457 CB ASP A 34 -5.857 -4.690 10.107 1.00 32.43 C ATOM 458 CG ASP A 34 -6.692 -4.017 11.193 1.00 1.40 C ATOM 459 OD1 ASP A 34 -7.548 -3.179 10.838 1.00 51.34 O ATOM 460 OD2 ASP A 34 -6.435 -4.267 12.393 1.00 65.02 O ATOM 0 H ASP A 34 -6.188 -3.977 7.710 1.00 13.21 H new ATOM 0 HA ASP A 34 -4.917 -2.755 9.999 1.00 4.44 H new ATOM 0 HB2 ASP A 34 -6.512 -5.188 9.392 1.00 32.43 H new ATOM 0 HB3 ASP A 34 -5.225 -5.460 10.550 1.00 32.43 H new ATOM 464 N HIS A 35 -3.075 -4.279 7.971 1.00 41.33 N ATOM 465 CA HIS A 35 -1.731 -4.686 7.595 1.00 54.23 C ATOM 466 C HIS A 35 -0.987 -3.452 7.081 1.00 65.42 C ATOM 467 O HIS A 35 0.053 -3.058 7.619 1.00 43.55 O ATOM 468 CB HIS A 35 -1.856 -5.780 6.514 1.00 61.25 C ATOM 469 CG HIS A 35 -0.799 -6.848 6.509 1.00 5.20 C ATOM 470 ND1 HIS A 35 0.457 -6.798 5.951 1.00 11.41 N ATOM 471 CD2 HIS A 35 -1.025 -8.135 6.905 1.00 45.31 C ATOM 472 CE1 HIS A 35 0.965 -8.039 6.007 1.00 73.44 C ATOM 473 NE2 HIS A 35 0.108 -8.894 6.594 1.00 43.14 N ATOM 0 H HIS A 35 -3.665 -4.102 7.158 1.00 41.33 H new ATOM 0 HA HIS A 35 -1.170 -5.094 8.436 1.00 54.23 H new ATOM 0 HB2 HIS A 35 -2.827 -6.263 6.629 1.00 61.25 H new ATOM 0 HB3 HIS A 35 -1.855 -5.295 5.538 1.00 61.25 H new ATOM 0 HD2 HIS A 35 -1.924 -8.503 7.377 1.00 45.31 H new ATOM 0 HE1 HIS A 35 1.938 -8.316 5.629 1.00 73.44 H new ATOM 0 HE2 HIS A 35 0.254 -9.887 6.774 1.00 43.14 H new ATOM 480 N MET A 36 -1.538 -2.817 6.041 1.00 34.11 N ATOM 481 CA MET A 36 -0.996 -1.633 5.397 1.00 63.35 C ATOM 482 C MET A 36 -1.338 -0.405 6.240 1.00 72.05 C ATOM 483 O MET A 36 -2.189 0.391 5.859 1.00 1.22 O ATOM 484 CB MET A 36 -1.536 -1.558 3.957 1.00 53.41 C ATOM 485 CG MET A 36 -0.792 -0.563 3.064 1.00 34.43 C ATOM 486 SD MET A 36 -1.151 -0.857 1.309 1.00 72.24 S ATOM 487 CE MET A 36 0.074 0.181 0.476 1.00 14.13 C ATOM 0 H MET A 36 -2.409 -3.133 5.614 1.00 34.11 H new ATOM 0 HA MET A 36 0.091 -1.676 5.329 1.00 63.35 H new ATOM 0 HB2 MET A 36 -1.478 -2.549 3.506 1.00 53.41 H new ATOM 0 HB3 MET A 36 -2.590 -1.284 3.989 1.00 53.41 H new ATOM 0 HG2 MET A 36 -1.079 0.454 3.331 1.00 34.43 H new ATOM 0 HG3 MET A 36 0.281 -0.647 3.237 1.00 34.43 H new ATOM 0 HE1 MET A 36 0.297 -0.236 -0.506 1.00 14.13 H new ATOM 0 HE2 MET A 36 -0.322 1.190 0.360 1.00 14.13 H new ATOM 0 HE3 MET A 36 0.987 0.216 1.071 1.00 14.13 H new ATOM 495 N ARG A 37 -0.667 -0.248 7.385 1.00 24.20 N ATOM 496 CA ARG A 37 -0.807 0.922 8.263 1.00 74.21 C ATOM 497 C ARG A 37 0.532 1.411 8.839 1.00 52.31 C ATOM 498 O ARG A 37 0.571 2.387 9.590 1.00 52.51 O ATOM 499 CB ARG A 37 -1.846 0.616 9.353 1.00 44.44 C ATOM 500 CG ARG A 37 -1.334 -0.366 10.417 1.00 4.50 C ATOM 501 CD ARG A 37 -2.359 -1.412 10.817 1.00 71.15 C ATOM 502 NE ARG A 37 -3.465 -0.905 11.649 1.00 70.25 N ATOM 503 CZ ARG A 37 -4.298 -1.699 12.336 1.00 51.41 C ATOM 504 NH1 ARG A 37 -4.050 -3.002 12.423 1.00 25.22 N ATOM 505 NH2 ARG A 37 -5.391 -1.217 12.915 1.00 34.21 N ATOM 0 H ARG A 37 -0.002 -0.938 7.734 1.00 24.20 H new ATOM 0 HA ARG A 37 -1.165 1.758 7.662 1.00 74.21 H new ATOM 0 HB2 ARG A 37 -2.139 1.547 9.838 1.00 44.44 H new ATOM 0 HB3 ARG A 37 -2.741 0.203 8.887 1.00 44.44 H new ATOM 0 HG2 ARG A 37 -0.443 -0.867 10.039 1.00 4.50 H new ATOM 0 HG3 ARG A 37 -1.033 0.194 11.302 1.00 4.50 H new ATOM 0 HD2 ARG A 37 -2.776 -1.856 9.913 1.00 71.15 H new ATOM 0 HD3 ARG A 37 -1.851 -2.210 11.359 1.00 71.15 H new ATOM 0 HE ARG A 37 -3.604 0.104 11.705 1.00 70.25 H new ATOM 0 HH11 ARG A 37 -3.227 -3.396 11.967 1.00 25.22 H new ATOM 0 HH12 ARG A 37 -4.683 -3.608 12.945 1.00 25.22 H new ATOM 0 HH21 ARG A 37 -5.611 -0.224 12.842 1.00 34.21 H new ATOM 0 HH22 ARG A 37 -6.011 -1.840 13.433 1.00 34.21 H new ATOM 516 N GLU A 38 1.627 0.738 8.494 1.00 4.44 N ATOM 517 CA GLU A 38 2.948 0.896 9.102 1.00 24.04 C ATOM 518 C GLU A 38 3.805 1.939 8.370 1.00 23.03 C ATOM 519 O GLU A 38 4.962 2.147 8.730 1.00 41.55 O ATOM 520 CB GLU A 38 3.617 -0.479 9.016 1.00 62.25 C ATOM 521 CG GLU A 38 4.670 -0.817 10.085 1.00 31.03 C ATOM 522 CD GLU A 38 5.159 -2.266 9.934 1.00 11.42 C ATOM 523 OE1 GLU A 38 4.339 -3.213 10.027 1.00 30.34 O ATOM 524 OE2 GLU A 38 6.360 -2.497 9.655 1.00 73.35 O ATOM 0 H GLU A 38 1.619 0.038 7.752 1.00 4.44 H new ATOM 0 HA GLU A 38 2.849 1.249 10.128 1.00 24.04 H new ATOM 0 HB2 GLU A 38 2.836 -1.238 9.060 1.00 62.25 H new ATOM 0 HB3 GLU A 38 4.090 -0.564 8.038 1.00 62.25 H new ATOM 0 HG2 GLU A 38 5.514 -0.133 9.999 1.00 31.03 H new ATOM 0 HG3 GLU A 38 4.245 -0.674 11.078 1.00 31.03 H new ATOM 529 N ALA A 39 3.291 2.545 7.296 1.00 61.45 N ATOM 530 CA ALA A 39 4.069 3.402 6.411 1.00 50.41 C ATOM 531 C ALA A 39 3.656 4.878 6.505 1.00 11.13 C ATOM 532 O ALA A 39 4.345 5.720 5.930 1.00 33.11 O ATOM 533 CB ALA A 39 3.988 2.838 4.985 1.00 43.51 C ATOM 0 H ALA A 39 2.314 2.451 7.018 1.00 61.45 H new ATOM 0 HA ALA A 39 5.112 3.395 6.728 1.00 50.41 H new ATOM 0 HB1 ALA A 39 4.566 3.470 4.311 1.00 43.51 H new ATOM 0 HB2 ALA A 39 4.393 1.826 4.970 1.00 43.51 H new ATOM 0 HB3 ALA A 39 2.948 2.818 4.660 1.00 43.51 H new ATOM 539 N GLY A 40 2.594 5.207 7.246 1.00 62.14 N ATOM 540 CA GLY A 40 2.134 6.583 7.452 1.00 31.20 C ATOM 541 C GLY A 40 0.693 6.640 7.960 1.00 1.44 C ATOM 542 O GLY A 40 0.463 6.214 9.094 1.00 21.32 O ATOM 0 H GLY A 40 2.021 4.514 7.727 1.00 62.14 H new ATOM 0 HA2 GLY A 40 2.789 7.080 8.167 1.00 31.20 H new ATOM 0 HA3 GLY A 40 2.209 7.134 6.514 1.00 31.20 H new ATOM 546 N ASP A 41 -0.266 7.125 7.155 1.00 74.12 N ATOM 547 CA ASP A 41 -1.710 7.038 7.426 1.00 61.41 C ATOM 548 C ASP A 41 -2.453 6.639 6.152 1.00 1.20 C ATOM 549 O ASP A 41 -2.115 7.115 5.061 1.00 65.22 O ATOM 550 CB ASP A 41 -2.308 8.335 7.992 1.00 70.21 C ATOM 551 CG ASP A 41 -3.699 8.066 8.585 1.00 31.14 C ATOM 552 OD1 ASP A 41 -3.749 7.459 9.679 1.00 64.42 O ATOM 553 OD2 ASP A 41 -4.742 8.467 8.013 1.00 33.12 O ATOM 0 H ASP A 41 -0.054 7.599 6.277 1.00 74.12 H new ATOM 0 HA ASP A 41 -1.835 6.277 8.196 1.00 61.41 H new ATOM 0 HB2 ASP A 41 -1.650 8.742 8.760 1.00 70.21 H new ATOM 0 HB3 ASP A 41 -2.380 9.085 7.204 1.00 70.21 H new ATOM 557 N VAL A 42 -3.452 5.762 6.288 1.00 14.54 N ATOM 558 CA VAL A 42 -4.221 5.196 5.184 1.00 13.43 C ATOM 559 C VAL A 42 -5.695 5.492 5.446 1.00 41.22 C ATOM 560 O VAL A 42 -6.347 4.810 6.238 1.00 21.23 O ATOM 561 CB VAL A 42 -3.915 3.692 5.022 1.00 44.42 C ATOM 562 CG1 VAL A 42 -4.451 3.149 3.694 1.00 11.40 C ATOM 563 CG2 VAL A 42 -2.407 3.438 5.079 1.00 32.32 C ATOM 0 H VAL A 42 -3.755 5.418 7.199 1.00 14.54 H new ATOM 0 HA VAL A 42 -3.943 5.650 4.233 1.00 13.43 H new ATOM 0 HB VAL A 42 -4.411 3.177 5.845 1.00 44.42 H new ATOM 0 HG11 VAL A 42 -4.217 2.087 3.614 1.00 11.40 H new ATOM 0 HG12 VAL A 42 -5.532 3.287 3.654 1.00 11.40 H new ATOM 0 HG13 VAL A 42 -3.986 3.686 2.867 1.00 11.40 H new ATOM 0 HG21 VAL A 42 -2.213 2.372 4.963 1.00 32.32 H new ATOM 0 HG22 VAL A 42 -1.915 3.986 4.275 1.00 32.32 H new ATOM 0 HG23 VAL A 42 -2.017 3.775 6.040 1.00 32.32 H new ATOM 573 N CYS A 43 -6.217 6.548 4.824 1.00 73.03 N ATOM 574 CA CYS A 43 -7.594 6.968 5.031 1.00 43.34 C ATOM 575 C CYS A 43 -8.559 5.915 4.457 1.00 31.23 C ATOM 576 O CYS A 43 -9.434 5.423 5.168 1.00 4.33 O ATOM 577 CB CYS A 43 -7.790 8.359 4.415 1.00 14.30 C ATOM 578 SG CYS A 43 -9.362 9.063 4.992 1.00 71.22 S ATOM 0 H CYS A 43 -5.698 7.131 4.167 1.00 73.03 H new ATOM 0 HA CYS A 43 -7.817 7.045 6.095 1.00 43.34 H new ATOM 0 HB2 CYS A 43 -6.963 9.012 4.694 1.00 14.30 H new ATOM 0 HB3 CYS A 43 -7.788 8.290 3.327 1.00 14.30 H new ATOM 0 HG CYS A 43 -9.526 10.243 4.471 1.00 71.22 H new ATOM 583 N TYR A 44 -8.407 5.567 3.179 1.00 1.24 N ATOM 584 CA TYR A 44 -9.290 4.687 2.408 1.00 54.32 C ATOM 585 C TYR A 44 -8.952 3.201 2.629 1.00 1.21 C ATOM 586 O TYR A 44 -7.952 2.887 3.282 1.00 44.22 O ATOM 587 CB TYR A 44 -9.077 5.102 0.948 1.00 43.21 C ATOM 588 CG TYR A 44 -9.763 4.292 -0.131 1.00 32.23 C ATOM 589 CD1 TYR A 44 -11.162 4.139 -0.155 1.00 12.20 C ATOM 590 CD2 TYR A 44 -8.980 3.701 -1.136 1.00 45.21 C ATOM 591 CE1 TYR A 44 -11.775 3.496 -1.248 1.00 24.00 C ATOM 592 CE2 TYR A 44 -9.581 3.055 -2.221 1.00 4.40 C ATOM 593 CZ TYR A 44 -10.986 3.009 -2.317 1.00 41.13 C ATOM 594 OH TYR A 44 -11.547 2.476 -3.434 1.00 3.11 O ATOM 0 H TYR A 44 -7.623 5.909 2.623 1.00 1.24 H new ATOM 0 HA TYR A 44 -10.331 4.789 2.715 1.00 54.32 H new ATOM 0 HB2 TYR A 44 -9.402 6.137 0.845 1.00 43.21 H new ATOM 0 HB3 TYR A 44 -8.006 5.083 0.749 1.00 43.21 H new ATOM 0 HD1 TYR A 44 -11.763 4.513 0.661 1.00 12.20 H new ATOM 0 HD2 TYR A 44 -7.903 3.746 -1.070 1.00 45.21 H new ATOM 0 HE1 TYR A 44 -12.848 3.375 -1.270 1.00 24.00 H new ATOM 0 HE2 TYR A 44 -8.970 2.593 -2.983 1.00 4.40 H new ATOM 0 HH TYR A 44 -12.228 1.820 -3.177 1.00 3.11 H new ATOM 603 N ALA A 45 -9.725 2.265 2.056 1.00 23.33 N ATOM 604 CA ALA A 45 -9.369 0.848 1.944 1.00 73.41 C ATOM 605 C ALA A 45 -10.300 0.112 0.971 1.00 34.24 C ATOM 606 O ALA A 45 -11.517 0.243 1.119 1.00 30.42 O ATOM 607 CB ALA A 45 -9.433 0.208 3.334 1.00 52.31 C ATOM 0 H ALA A 45 -10.635 2.481 1.649 1.00 23.33 H new ATOM 0 HA ALA A 45 -8.357 0.769 1.547 1.00 73.41 H new ATOM 0 HB1 ALA A 45 -9.170 -0.847 3.261 1.00 52.31 H new ATOM 0 HB2 ALA A 45 -8.732 0.712 3.999 1.00 52.31 H new ATOM 0 HB3 ALA A 45 -10.443 0.303 3.732 1.00 52.31 H new ATOM 613 N ASP A 46 -9.778 -0.666 0.006 1.00 31.42 N ATOM 614 CA ASP A 46 -10.632 -1.438 -0.916 1.00 31.43 C ATOM 615 C ASP A 46 -9.895 -2.637 -1.537 1.00 64.13 C ATOM 616 O ASP A 46 -8.758 -2.470 -1.970 1.00 22.21 O ATOM 617 CB ASP A 46 -11.097 -0.494 -2.035 1.00 14.14 C ATOM 618 CG ASP A 46 -12.579 -0.610 -2.379 1.00 62.13 C ATOM 619 OD1 ASP A 46 -13.250 -1.600 -2.007 1.00 34.24 O ATOM 620 OD2 ASP A 46 -13.063 0.272 -3.128 1.00 55.22 O ATOM 0 H ASP A 46 -8.777 -0.777 -0.156 1.00 31.42 H new ATOM 0 HA ASP A 46 -11.474 -1.838 -0.351 1.00 31.43 H new ATOM 0 HB2 ASP A 46 -10.884 0.533 -1.740 1.00 14.14 H new ATOM 0 HB3 ASP A 46 -10.511 -0.696 -2.932 1.00 14.14 H new ATOM 624 N VAL A 47 -10.501 -3.830 -1.644 1.00 55.21 N ATOM 625 CA VAL A 47 -9.933 -5.028 -2.292 1.00 33.33 C ATOM 626 C VAL A 47 -11.092 -5.810 -2.908 1.00 21.03 C ATOM 627 O VAL A 47 -12.086 -6.037 -2.211 1.00 51.14 O ATOM 628 CB VAL A 47 -9.169 -5.930 -1.282 1.00 75.25 C ATOM 629 CG1 VAL A 47 -8.641 -7.235 -1.907 1.00 73.32 C ATOM 630 CG2 VAL A 47 -7.950 -5.233 -0.665 1.00 25.42 C ATOM 0 H VAL A 47 -11.435 -3.995 -1.268 1.00 55.21 H new ATOM 0 HA VAL A 47 -9.213 -4.719 -3.049 1.00 33.33 H new ATOM 0 HB VAL A 47 -9.920 -6.148 -0.523 1.00 75.25 H new ATOM 0 HG11 VAL A 47 -8.118 -7.817 -1.148 1.00 73.32 H new ATOM 0 HG12 VAL A 47 -9.477 -7.816 -2.297 1.00 73.32 H new ATOM 0 HG13 VAL A 47 -7.954 -6.997 -2.719 1.00 73.32 H new ATOM 0 HG21 VAL A 47 -7.457 -5.911 0.032 1.00 25.42 H new ATOM 0 HG22 VAL A 47 -7.252 -4.954 -1.455 1.00 25.42 H new ATOM 0 HG23 VAL A 47 -8.273 -4.338 -0.133 1.00 25.42 H new ATOM 640 N TYR A 48 -10.941 -6.281 -4.150 1.00 12.31 N ATOM 641 CA TYR A 48 -11.881 -7.163 -4.837 1.00 53.14 C ATOM 642 C TYR A 48 -11.236 -8.533 -5.028 1.00 41.52 C ATOM 643 O TYR A 48 -10.011 -8.652 -5.119 1.00 53.52 O ATOM 644 CB TYR A 48 -12.314 -6.564 -6.184 1.00 14.23 C ATOM 645 CG TYR A 48 -11.200 -6.062 -7.083 1.00 4.35 C ATOM 646 CD1 TYR A 48 -10.680 -4.772 -6.879 1.00 14.21 C ATOM 647 CD2 TYR A 48 -10.726 -6.843 -8.150 1.00 21.41 C ATOM 648 CE1 TYR A 48 -9.686 -4.254 -7.724 1.00 4.12 C ATOM 649 CE2 TYR A 48 -9.761 -6.317 -9.028 1.00 23.13 C ATOM 650 CZ TYR A 48 -9.233 -5.021 -8.817 1.00 0.41 C ATOM 651 OH TYR A 48 -8.285 -4.524 -9.661 1.00 31.14 O ATOM 0 H TYR A 48 -10.130 -6.048 -4.723 1.00 12.31 H new ATOM 0 HA TYR A 48 -12.779 -7.273 -4.229 1.00 53.14 H new ATOM 0 HB2 TYR A 48 -12.880 -7.320 -6.729 1.00 14.23 H new ATOM 0 HB3 TYR A 48 -12.995 -5.736 -5.988 1.00 14.23 H new ATOM 0 HD1 TYR A 48 -11.050 -4.171 -6.061 1.00 14.21 H new ATOM 0 HD2 TYR A 48 -11.102 -7.845 -8.296 1.00 21.41 H new ATOM 0 HE1 TYR A 48 -9.271 -3.274 -7.538 1.00 4.12 H new ATOM 0 HE2 TYR A 48 -9.421 -6.905 -9.868 1.00 23.13 H new ATOM 0 HH TYR A 48 -7.699 -3.911 -9.170 1.00 31.14 H new ATOM 660 N ARG A 49 -12.057 -9.583 -5.106 1.00 4.55 N ATOM 661 CA ARG A 49 -11.588 -10.966 -5.183 1.00 13.25 C ATOM 662 C ARG A 49 -11.169 -11.306 -6.613 1.00 22.12 C ATOM 663 O ARG A 49 -11.799 -12.144 -7.265 1.00 4.33 O ATOM 664 CB ARG A 49 -12.650 -11.947 -4.650 1.00 51.50 C ATOM 665 CG ARG A 49 -13.079 -11.716 -3.190 1.00 11.51 C ATOM 666 CD ARG A 49 -14.573 -11.386 -3.061 1.00 64.43 C ATOM 667 NE ARG A 49 -14.965 -11.295 -1.650 1.00 23.11 N ATOM 668 CZ ARG A 49 -16.198 -11.312 -1.140 1.00 34.01 C ATOM 669 NH1 ARG A 49 -17.266 -11.369 -1.932 1.00 22.33 N ATOM 670 NH2 ARG A 49 -16.358 -11.265 0.176 1.00 52.34 N ATOM 0 H ARG A 49 -13.073 -9.495 -5.117 1.00 4.55 H new ATOM 0 HA ARG A 49 -10.712 -11.069 -4.543 1.00 13.25 H new ATOM 0 HB2 ARG A 49 -13.533 -11.883 -5.286 1.00 51.50 H new ATOM 0 HB3 ARG A 49 -12.263 -12.962 -4.742 1.00 51.50 H new ATOM 0 HG2 ARG A 49 -12.855 -12.607 -2.604 1.00 11.51 H new ATOM 0 HG3 ARG A 49 -12.492 -10.901 -2.767 1.00 11.51 H new ATOM 0 HD2 ARG A 49 -14.787 -10.443 -3.564 1.00 64.43 H new ATOM 0 HD3 ARG A 49 -15.164 -12.154 -3.559 1.00 64.43 H new ATOM 0 HE ARG A 49 -14.203 -11.208 -0.978 1.00 23.11 H new ATOM 0 HH11 ARG A 49 -17.149 -11.400 -2.945 1.00 22.33 H new ATOM 0 HH12 ARG A 49 -18.202 -11.381 -1.526 1.00 22.33 H new ATOM 0 HH21 ARG A 49 -15.543 -11.216 0.787 1.00 52.34 H new ATOM 0 HH22 ARG A 49 -17.296 -11.277 0.576 1.00 52.34 H new ATOM 681 N ASP A 50 -10.112 -10.665 -7.110 1.00 1.13 N ATOM 682 CA ASP A 50 -9.454 -11.046 -8.364 1.00 44.10 C ATOM 683 C ASP A 50 -7.938 -11.170 -8.211 1.00 34.32 C ATOM 684 O ASP A 50 -7.283 -11.757 -9.073 1.00 34.32 O ATOM 685 CB ASP A 50 -9.806 -10.103 -9.518 1.00 61.43 C ATOM 686 CG ASP A 50 -9.737 -10.845 -10.856 1.00 71.14 C ATOM 687 OD1 ASP A 50 -10.734 -11.524 -11.187 1.00 15.34 O ATOM 688 OD2 ASP A 50 -8.755 -10.711 -11.616 1.00 42.22 O ATOM 0 H ASP A 50 -9.683 -9.861 -6.652 1.00 1.13 H new ATOM 0 HA ASP A 50 -9.843 -12.033 -8.614 1.00 44.10 H new ATOM 0 HB2 ASP A 50 -10.807 -9.697 -9.372 1.00 61.43 H new ATOM 0 HB3 ASP A 50 -9.118 -9.258 -9.528 1.00 61.43 H new ATOM 692 N GLY A 51 -7.373 -10.708 -7.094 1.00 2.34 N ATOM 693 CA GLY A 51 -5.944 -10.737 -6.822 1.00 61.25 C ATOM 694 C GLY A 51 -5.329 -9.341 -6.776 1.00 55.42 C ATOM 695 O GLY A 51 -4.104 -9.227 -6.891 1.00 32.00 O ATOM 0 H GLY A 51 -7.916 -10.293 -6.336 1.00 2.34 H new ATOM 0 HA2 GLY A 51 -5.769 -11.239 -5.871 1.00 61.25 H new ATOM 0 HA3 GLY A 51 -5.443 -11.326 -7.590 1.00 61.25 H new ATOM 699 N THR A 52 -6.134 -8.284 -6.626 1.00 64.22 N ATOM 700 CA THR A 52 -5.712 -6.888 -6.735 1.00 41.33 C ATOM 701 C THR A 52 -6.518 -6.016 -5.755 1.00 1.21 C ATOM 702 O THR A 52 -7.604 -6.412 -5.329 1.00 34.34 O ATOM 703 CB THR A 52 -5.897 -6.401 -8.196 1.00 42.54 C ATOM 704 OG1 THR A 52 -6.859 -7.145 -8.929 1.00 71.20 O ATOM 705 CG2 THR A 52 -4.600 -6.506 -8.993 1.00 51.24 C ATOM 0 H THR A 52 -7.128 -8.382 -6.419 1.00 64.22 H new ATOM 0 HA THR A 52 -4.657 -6.804 -6.474 1.00 41.33 H new ATOM 0 HB THR A 52 -6.229 -5.369 -8.086 1.00 42.54 H new ATOM 0 HG1 THR A 52 -7.677 -6.615 -9.027 1.00 71.20 H new ATOM 0 HG21 THR A 52 -4.769 -6.156 -10.011 1.00 51.24 H new ATOM 0 HG22 THR A 52 -3.832 -5.893 -8.521 1.00 51.24 H new ATOM 0 HG23 THR A 52 -4.271 -7.545 -9.017 1.00 51.24 H new ATOM 713 N GLY A 53 -5.995 -4.841 -5.396 1.00 74.03 N ATOM 714 CA GLY A 53 -6.520 -3.993 -4.332 1.00 15.20 C ATOM 715 C GLY A 53 -6.039 -2.569 -4.506 1.00 30.03 C ATOM 716 O GLY A 53 -4.864 -2.291 -4.278 1.00 61.35 O ATOM 0 H GLY A 53 -5.173 -4.446 -5.852 1.00 74.03 H new ATOM 0 HA2 GLY A 53 -7.610 -4.019 -4.342 1.00 15.20 H new ATOM 0 HA3 GLY A 53 -6.201 -4.375 -3.363 1.00 15.20 H new ATOM 720 N VAL A 54 -6.918 -1.659 -4.903 1.00 51.52 N ATOM 721 CA VAL A 54 -6.589 -0.238 -4.908 1.00 10.44 C ATOM 722 C VAL A 54 -6.412 0.256 -3.464 1.00 31.11 C ATOM 723 O VAL A 54 -7.049 -0.272 -2.555 1.00 13.43 O ATOM 724 CB VAL A 54 -7.624 0.528 -5.751 1.00 43.12 C ATOM 725 CG1 VAL A 54 -9.006 0.715 -5.101 1.00 71.43 C ATOM 726 CG2 VAL A 54 -7.049 1.876 -6.167 1.00 3.52 C ATOM 0 H VAL A 54 -7.861 -1.877 -5.225 1.00 51.52 H new ATOM 0 HA VAL A 54 -5.631 -0.048 -5.392 1.00 10.44 H new ATOM 0 HB VAL A 54 -7.813 -0.105 -6.618 1.00 43.12 H new ATOM 0 HG11 VAL A 54 -9.656 1.267 -5.780 1.00 71.43 H new ATOM 0 HG12 VAL A 54 -9.445 -0.261 -4.891 1.00 71.43 H new ATOM 0 HG13 VAL A 54 -8.898 1.272 -4.170 1.00 71.43 H new ATOM 0 HG21 VAL A 54 -7.784 2.416 -6.764 1.00 3.52 H new ATOM 0 HG22 VAL A 54 -6.805 2.458 -5.278 1.00 3.52 H new ATOM 0 HG23 VAL A 54 -6.146 1.720 -6.757 1.00 3.52 H new ATOM 736 N VAL A 55 -5.544 1.231 -3.208 1.00 51.24 N ATOM 737 CA VAL A 55 -5.328 1.818 -1.891 1.00 12.51 C ATOM 738 C VAL A 55 -5.170 3.339 -2.096 1.00 61.42 C ATOM 739 O VAL A 55 -4.948 3.821 -3.217 1.00 65.32 O ATOM 740 CB VAL A 55 -4.091 1.162 -1.197 1.00 44.41 C ATOM 741 CG1 VAL A 55 -3.948 1.462 0.313 1.00 73.12 C ATOM 742 CG2 VAL A 55 -4.017 -0.365 -1.277 1.00 74.04 C ATOM 0 H VAL A 55 -4.956 1.645 -3.931 1.00 51.24 H new ATOM 0 HA VAL A 55 -6.169 1.634 -1.223 1.00 12.51 H new ATOM 0 HB VAL A 55 -3.299 1.629 -1.782 1.00 44.41 H new ATOM 0 HG11 VAL A 55 -3.060 0.962 0.701 1.00 73.12 H new ATOM 0 HG12 VAL A 55 -3.854 2.538 0.463 1.00 73.12 H new ATOM 0 HG13 VAL A 55 -4.829 1.098 0.841 1.00 73.12 H new ATOM 0 HG21 VAL A 55 -3.121 -0.713 -0.764 1.00 74.04 H new ATOM 0 HG22 VAL A 55 -4.898 -0.797 -0.802 1.00 74.04 H new ATOM 0 HG23 VAL A 55 -3.980 -0.673 -2.322 1.00 74.04 H new ATOM 752 N GLU A 56 -5.287 4.125 -1.034 1.00 4.33 N ATOM 753 CA GLU A 56 -5.050 5.557 -1.022 1.00 73.35 C ATOM 754 C GLU A 56 -4.483 5.906 0.343 1.00 25.41 C ATOM 755 O GLU A 56 -5.034 5.528 1.382 1.00 74.04 O ATOM 756 CB GLU A 56 -6.351 6.314 -1.291 1.00 50.35 C ATOM 757 CG GLU A 56 -6.129 7.622 -2.059 1.00 65.43 C ATOM 758 CD GLU A 56 -7.476 8.192 -2.505 1.00 14.50 C ATOM 759 OE1 GLU A 56 -8.212 7.455 -3.200 1.00 31.00 O ATOM 760 OE2 GLU A 56 -7.772 9.363 -2.182 1.00 73.14 O ATOM 0 H GLU A 56 -5.561 3.764 -0.120 1.00 4.33 H new ATOM 0 HA GLU A 56 -4.348 5.844 -1.805 1.00 73.35 H new ATOM 0 HB2 GLU A 56 -7.027 5.675 -1.859 1.00 50.35 H new ATOM 0 HB3 GLU A 56 -6.841 6.534 -0.342 1.00 50.35 H new ATOM 0 HG2 GLU A 56 -5.609 8.342 -1.427 1.00 65.43 H new ATOM 0 HG3 GLU A 56 -5.494 7.442 -2.926 1.00 65.43 H new ATOM 765 N PHE A 57 -3.341 6.574 0.326 1.00 54.21 N ATOM 766 CA PHE A 57 -2.716 7.138 1.502 1.00 3.20 C ATOM 767 C PHE A 57 -3.065 8.620 1.530 1.00 14.24 C ATOM 768 O PHE A 57 -3.599 9.164 0.559 1.00 23.20 O ATOM 769 CB PHE A 57 -1.205 6.890 1.413 1.00 10.41 C ATOM 770 CG PHE A 57 -0.743 5.541 1.940 1.00 32.44 C ATOM 771 CD1 PHE A 57 -1.432 4.345 1.663 1.00 51.14 C ATOM 772 CD2 PHE A 57 0.406 5.488 2.738 1.00 42.31 C ATOM 773 CE1 PHE A 57 -0.977 3.132 2.210 1.00 31.20 C ATOM 774 CE2 PHE A 57 0.875 4.282 3.272 1.00 72.45 C ATOM 775 CZ PHE A 57 0.179 3.092 3.009 1.00 64.04 C ATOM 0 H PHE A 57 -2.813 6.741 -0.530 1.00 54.21 H new ATOM 0 HA PHE A 57 -3.067 6.681 2.427 1.00 3.20 H new ATOM 0 HB2 PHE A 57 -0.898 6.981 0.371 1.00 10.41 H new ATOM 0 HB3 PHE A 57 -0.690 7.675 1.967 1.00 10.41 H new ATOM 0 HD1 PHE A 57 -2.308 4.359 1.032 1.00 51.14 H new ATOM 0 HD2 PHE A 57 0.944 6.401 2.947 1.00 42.31 H new ATOM 0 HE1 PHE A 57 -1.522 2.220 2.014 1.00 31.20 H new ATOM 0 HE2 PHE A 57 1.766 4.267 3.882 1.00 72.45 H new ATOM 0 HZ PHE A 57 0.528 2.155 3.416 1.00 64.04 H new ATOM 784 N VAL A 58 -2.752 9.291 2.634 1.00 23.24 N ATOM 785 CA VAL A 58 -3.064 10.708 2.744 1.00 32.02 C ATOM 786 C VAL A 58 -2.173 11.488 1.777 1.00 53.11 C ATOM 787 O VAL A 58 -2.691 12.151 0.878 1.00 62.03 O ATOM 788 CB VAL A 58 -2.949 11.197 4.197 1.00 34.42 C ATOM 789 CG1 VAL A 58 -3.242 12.701 4.238 1.00 63.41 C ATOM 790 CG2 VAL A 58 -3.946 10.463 5.108 1.00 21.41 C ATOM 0 H VAL A 58 -2.292 8.885 3.449 1.00 23.24 H new ATOM 0 HA VAL A 58 -4.102 10.881 2.462 1.00 32.02 H new ATOM 0 HB VAL A 58 -1.940 10.992 4.556 1.00 34.42 H new ATOM 0 HG11 VAL A 58 -3.163 13.059 5.264 1.00 63.41 H new ATOM 0 HG12 VAL A 58 -2.522 13.229 3.613 1.00 63.41 H new ATOM 0 HG13 VAL A 58 -4.250 12.886 3.866 1.00 63.41 H new ATOM 0 HG21 VAL A 58 -3.843 10.829 6.130 1.00 21.41 H new ATOM 0 HG22 VAL A 58 -4.962 10.646 4.758 1.00 21.41 H new ATOM 0 HG23 VAL A 58 -3.741 9.393 5.083 1.00 21.41 H new ATOM 800 N ARG A 59 -0.848 11.410 1.936 1.00 11.41 N ATOM 801 CA ARG A 59 0.087 12.292 1.247 1.00 41.52 C ATOM 802 C ARG A 59 1.206 11.479 0.616 1.00 61.13 C ATOM 803 O ARG A 59 1.354 10.281 0.874 1.00 24.34 O ATOM 804 CB ARG A 59 0.553 13.327 2.286 1.00 30.33 C ATOM 805 CG ARG A 59 1.406 14.485 1.769 1.00 42.35 C ATOM 806 CD ARG A 59 1.405 15.646 2.776 1.00 25.43 C ATOM 807 NE ARG A 59 0.323 16.598 2.479 1.00 43.25 N ATOM 808 CZ ARG A 59 0.095 17.757 3.103 1.00 74.23 C ATOM 809 NH1 ARG A 59 0.628 18.033 4.289 1.00 63.03 N ATOM 810 NH2 ARG A 59 -0.665 18.655 2.494 1.00 33.13 N ATOM 0 H ARG A 59 -0.397 10.730 2.549 1.00 11.41 H new ATOM 0 HA ARG A 59 -0.367 12.825 0.411 1.00 41.52 H new ATOM 0 HB2 ARG A 59 -0.330 13.745 2.769 1.00 30.33 H new ATOM 0 HB3 ARG A 59 1.120 12.804 3.056 1.00 30.33 H new ATOM 0 HG2 ARG A 59 2.427 14.144 1.599 1.00 42.35 H new ATOM 0 HG3 ARG A 59 1.020 14.828 0.809 1.00 42.35 H new ATOM 0 HD2 ARG A 59 1.284 15.256 3.787 1.00 25.43 H new ATOM 0 HD3 ARG A 59 2.366 16.160 2.745 1.00 25.43 H new ATOM 0 HE ARG A 59 -0.315 16.349 1.723 1.00 43.25 H new ATOM 0 HH11 ARG A 59 1.231 17.350 4.749 1.00 63.03 H new ATOM 0 HH12 ARG A 59 0.434 18.927 4.739 1.00 63.03 H new ATOM 0 HH21 ARG A 59 -1.057 18.452 1.575 1.00 33.13 H new ATOM 0 HH22 ARG A 59 -0.858 19.550 2.944 1.00 33.13 H new ATOM 821 N LYS A 60 1.986 12.112 -0.268 1.00 3.41 N ATOM 822 CA LYS A 60 3.035 11.405 -0.990 1.00 21.41 C ATOM 823 C LYS A 60 4.122 10.935 -0.024 1.00 71.34 C ATOM 824 O LYS A 60 4.749 9.926 -0.309 1.00 14.44 O ATOM 825 CB LYS A 60 3.615 12.271 -2.121 1.00 10.30 C ATOM 826 CG LYS A 60 4.635 11.470 -2.955 1.00 11.41 C ATOM 827 CD LYS A 60 4.787 11.948 -4.408 1.00 70.25 C ATOM 828 CE LYS A 60 4.428 10.813 -5.376 1.00 10.41 C ATOM 829 NZ LYS A 60 4.733 11.150 -6.780 1.00 33.00 N ATOM 0 H LYS A 60 1.907 13.103 -0.495 1.00 3.41 H new ATOM 0 HA LYS A 60 2.597 10.523 -1.457 1.00 21.41 H new ATOM 0 HB2 LYS A 60 2.809 12.624 -2.765 1.00 10.30 H new ATOM 0 HB3 LYS A 60 4.096 13.154 -1.699 1.00 10.30 H new ATOM 0 HG2 LYS A 60 5.607 11.523 -2.465 1.00 11.41 H new ATOM 0 HG3 LYS A 60 4.337 10.421 -2.960 1.00 11.41 H new ATOM 0 HD2 LYS A 60 4.140 12.807 -4.586 1.00 70.25 H new ATOM 0 HD3 LYS A 60 5.811 12.278 -4.585 1.00 70.25 H new ATOM 0 HE2 LYS A 60 4.975 9.913 -5.095 1.00 10.41 H new ATOM 0 HE3 LYS A 60 3.367 10.583 -5.283 1.00 10.41 H new ATOM 0 HZ1 LYS A 60 4.472 10.351 -7.393 1.00 33.00 H new ATOM 0 HZ2 LYS A 60 4.192 11.993 -7.060 1.00 33.00 H new ATOM 0 HZ3 LYS A 60 5.750 11.344 -6.877 1.00 33.00 H new ATOM 839 N GLU A 61 4.333 11.608 1.109 1.00 14.10 N ATOM 840 CA GLU A 61 5.383 11.239 2.062 1.00 12.30 C ATOM 841 C GLU A 61 5.183 9.798 2.516 1.00 30.24 C ATOM 842 O GLU A 61 6.104 8.977 2.485 1.00 51.14 O ATOM 843 CB GLU A 61 5.374 12.157 3.293 1.00 31.40 C ATOM 844 CG GLU A 61 5.434 13.631 2.897 1.00 70.41 C ATOM 845 CD GLU A 61 5.748 14.562 4.065 1.00 61.03 C ATOM 846 OE1 GLU A 61 5.385 14.240 5.217 1.00 4.23 O ATOM 847 OE2 GLU A 61 6.297 15.654 3.782 1.00 64.11 O ATOM 0 H GLU A 61 3.784 12.420 1.391 1.00 14.10 H new ATOM 0 HA GLU A 61 6.343 11.347 1.557 1.00 12.30 H new ATOM 0 HB2 GLU A 61 4.473 11.973 3.878 1.00 31.40 H new ATOM 0 HB3 GLU A 61 6.223 11.917 3.933 1.00 31.40 H new ATOM 0 HG2 GLU A 61 6.192 13.761 2.125 1.00 70.41 H new ATOM 0 HG3 GLU A 61 4.479 13.921 2.458 1.00 70.41 H new ATOM 852 N ASP A 62 3.951 9.521 2.931 1.00 25.31 N ATOM 853 CA ASP A 62 3.473 8.258 3.463 1.00 34.11 C ATOM 854 C ASP A 62 3.494 7.233 2.327 1.00 52.11 C ATOM 855 O ASP A 62 4.069 6.150 2.441 1.00 64.44 O ATOM 856 CB ASP A 62 2.048 8.473 4.012 1.00 1.11 C ATOM 857 CG ASP A 62 1.926 9.668 4.956 1.00 74.34 C ATOM 858 OD1 ASP A 62 2.526 9.639 6.052 1.00 65.42 O ATOM 859 OD2 ASP A 62 1.282 10.662 4.553 1.00 74.32 O ATOM 0 H ASP A 62 3.213 10.224 2.901 1.00 25.31 H new ATOM 0 HA ASP A 62 4.100 7.891 4.276 1.00 34.11 H new ATOM 0 HB2 ASP A 62 1.363 8.611 3.175 1.00 1.11 H new ATOM 0 HB3 ASP A 62 1.731 7.572 4.538 1.00 1.11 H new ATOM 863 N MET A 63 2.886 7.598 1.195 1.00 13.41 N ATOM 864 CA MET A 63 2.779 6.758 0.012 1.00 23.14 C ATOM 865 C MET A 63 4.151 6.303 -0.522 1.00 71.13 C ATOM 866 O MET A 63 4.327 5.121 -0.818 1.00 62.34 O ATOM 867 CB MET A 63 1.914 7.493 -1.016 1.00 32.44 C ATOM 868 CG MET A 63 1.479 6.613 -2.191 1.00 54.23 C ATOM 869 SD MET A 63 2.681 6.506 -3.535 1.00 12.13 S ATOM 870 CE MET A 63 2.507 8.150 -4.253 1.00 45.21 C ATOM 0 H MET A 63 2.445 8.510 1.079 1.00 13.41 H new ATOM 0 HA MET A 63 2.287 5.819 0.264 1.00 23.14 H new ATOM 0 HB2 MET A 63 1.027 7.885 -0.518 1.00 32.44 H new ATOM 0 HB3 MET A 63 2.469 8.349 -1.400 1.00 32.44 H new ATOM 0 HG2 MET A 63 1.278 5.608 -1.820 1.00 54.23 H new ATOM 0 HG3 MET A 63 0.541 7.000 -2.590 1.00 54.23 H new ATOM 0 HE1 MET A 63 3.118 8.221 -5.153 1.00 45.21 H new ATOM 0 HE2 MET A 63 1.462 8.327 -4.509 1.00 45.21 H new ATOM 0 HE3 MET A 63 2.835 8.899 -3.532 1.00 45.21 H new ATOM 878 N THR A 64 5.146 7.188 -0.625 1.00 73.22 N ATOM 879 CA THR A 64 6.521 6.827 -0.972 1.00 42.44 C ATOM 880 C THR A 64 7.107 5.832 0.037 1.00 1.52 C ATOM 881 O THR A 64 7.713 4.834 -0.364 1.00 14.24 O ATOM 882 CB THR A 64 7.382 8.089 -1.099 1.00 31.23 C ATOM 883 OG1 THR A 64 6.888 8.966 -2.099 1.00 2.11 O ATOM 884 CG2 THR A 64 8.826 7.770 -1.475 1.00 45.55 C ATOM 0 H THR A 64 5.017 8.187 -0.468 1.00 73.22 H new ATOM 0 HA THR A 64 6.516 6.325 -1.940 1.00 42.44 H new ATOM 0 HB THR A 64 7.341 8.558 -0.116 1.00 31.23 H new ATOM 0 HG1 THR A 64 6.111 9.453 -1.752 1.00 2.11 H new ATOM 0 HG21 THR A 64 9.395 8.697 -1.553 1.00 45.55 H new ATOM 0 HG22 THR A 64 9.270 7.135 -0.708 1.00 45.55 H new ATOM 0 HG23 THR A 64 8.846 7.250 -2.433 1.00 45.55 H new ATOM 892 N TYR A 65 6.938 6.078 1.341 1.00 32.33 N ATOM 893 CA TYR A 65 7.547 5.264 2.392 1.00 64.24 C ATOM 894 C TYR A 65 7.055 3.813 2.299 1.00 30.32 C ATOM 895 O TYR A 65 7.795 2.877 2.613 1.00 32.22 O ATOM 896 CB TYR A 65 7.249 5.890 3.764 1.00 45.44 C ATOM 897 CG TYR A 65 8.045 5.319 4.927 1.00 44.34 C ATOM 898 CD1 TYR A 65 7.678 4.085 5.495 1.00 22.44 C ATOM 899 CD2 TYR A 65 9.124 6.042 5.477 1.00 52.22 C ATOM 900 CE1 TYR A 65 8.394 3.561 6.584 1.00 71.25 C ATOM 901 CE2 TYR A 65 9.851 5.518 6.564 1.00 65.03 C ATOM 902 CZ TYR A 65 9.497 4.263 7.115 1.00 72.12 C ATOM 903 OH TYR A 65 10.265 3.663 8.065 1.00 70.44 O ATOM 0 H TYR A 65 6.373 6.850 1.695 1.00 32.33 H new ATOM 0 HA TYR A 65 8.629 5.242 2.260 1.00 64.24 H new ATOM 0 HB2 TYR A 65 7.441 6.961 3.705 1.00 45.44 H new ATOM 0 HB3 TYR A 65 6.187 5.768 3.978 1.00 45.44 H new ATOM 0 HD1 TYR A 65 6.840 3.537 5.091 1.00 22.44 H new ATOM 0 HD2 TYR A 65 9.394 7.002 5.063 1.00 52.22 H new ATOM 0 HE1 TYR A 65 8.099 2.617 7.017 1.00 71.25 H new ATOM 0 HE2 TYR A 65 10.679 6.074 6.977 1.00 65.03 H new ATOM 0 HH TYR A 65 10.987 4.269 8.333 1.00 70.44 H new ATOM 912 N ALA A 66 5.827 3.616 1.811 1.00 4.53 N ATOM 913 CA ALA A 66 5.222 2.306 1.636 1.00 52.23 C ATOM 914 C ALA A 66 6.040 1.433 0.683 1.00 45.25 C ATOM 915 O ALA A 66 6.251 0.264 0.973 1.00 70.22 O ATOM 916 CB ALA A 66 3.771 2.441 1.165 1.00 74.21 C ATOM 0 H ALA A 66 5.219 4.382 1.523 1.00 4.53 H new ATOM 0 HA ALA A 66 5.218 1.806 2.604 1.00 52.23 H new ATOM 0 HB1 ALA A 66 3.335 1.450 1.040 1.00 74.21 H new ATOM 0 HB2 ALA A 66 3.198 2.998 1.906 1.00 74.21 H new ATOM 0 HB3 ALA A 66 3.745 2.971 0.213 1.00 74.21 H new ATOM 922 N VAL A 67 6.563 1.965 -0.420 1.00 45.41 N ATOM 923 CA VAL A 67 7.314 1.138 -1.370 1.00 14.20 C ATOM 924 C VAL A 67 8.688 0.764 -0.785 1.00 31.30 C ATOM 925 O VAL A 67 9.314 -0.208 -1.213 1.00 22.44 O ATOM 926 CB VAL A 67 7.377 1.864 -2.731 1.00 13.13 C ATOM 927 CG1 VAL A 67 8.166 1.090 -3.795 1.00 24.32 C ATOM 928 CG2 VAL A 67 5.949 2.058 -3.274 1.00 73.01 C ATOM 0 H VAL A 67 6.484 2.949 -0.678 1.00 45.41 H new ATOM 0 HA VAL A 67 6.809 0.188 -1.546 1.00 14.20 H new ATOM 0 HB VAL A 67 7.884 2.812 -2.547 1.00 13.13 H new ATOM 0 HG11 VAL A 67 8.171 1.655 -4.727 1.00 24.32 H new ATOM 0 HG12 VAL A 67 9.191 0.944 -3.453 1.00 24.32 H new ATOM 0 HG13 VAL A 67 7.697 0.120 -3.962 1.00 24.32 H new ATOM 0 HG21 VAL A 67 5.992 2.571 -4.235 1.00 73.01 H new ATOM 0 HG22 VAL A 67 5.473 1.086 -3.402 1.00 73.01 H new ATOM 0 HG23 VAL A 67 5.370 2.655 -2.570 1.00 73.01 H new ATOM 938 N ARG A 68 9.165 1.501 0.223 1.00 13.31 N ATOM 939 CA ARG A 68 10.401 1.174 0.921 1.00 41.23 C ATOM 940 C ARG A 68 10.150 0.019 1.894 1.00 44.11 C ATOM 941 O ARG A 68 10.807 -1.016 1.804 1.00 23.12 O ATOM 942 CB ARG A 68 10.972 2.420 1.625 1.00 32.40 C ATOM 943 CG ARG A 68 11.023 3.672 0.726 1.00 61.24 C ATOM 944 CD ARG A 68 12.024 4.735 1.203 1.00 14.54 C ATOM 945 NE ARG A 68 11.804 5.162 2.597 1.00 2.33 N ATOM 946 CZ ARG A 68 12.681 5.840 3.351 1.00 14.32 C ATOM 947 NH1 ARG A 68 13.904 6.111 2.908 1.00 23.11 N ATOM 948 NH2 ARG A 68 12.338 6.226 4.575 1.00 64.32 N ATOM 0 H ARG A 68 8.702 2.339 0.574 1.00 13.31 H new ATOM 0 HA ARG A 68 11.153 0.848 0.203 1.00 41.23 H new ATOM 0 HB2 ARG A 68 10.366 2.639 2.504 1.00 32.40 H new ATOM 0 HB3 ARG A 68 11.978 2.197 1.979 1.00 32.40 H new ATOM 0 HG2 ARG A 68 11.284 3.370 -0.288 1.00 61.24 H new ATOM 0 HG3 ARG A 68 10.029 4.116 0.681 1.00 61.24 H new ATOM 0 HD2 ARG A 68 13.035 4.340 1.107 1.00 14.54 H new ATOM 0 HD3 ARG A 68 11.958 5.605 0.550 1.00 14.54 H new ATOM 0 HE ARG A 68 10.909 4.921 3.024 1.00 2.33 H new ATOM 0 HH11 ARG A 68 14.190 5.802 1.979 1.00 23.11 H new ATOM 0 HH12 ARG A 68 14.557 6.628 3.497 1.00 23.11 H new ATOM 0 HH21 ARG A 68 11.410 6.006 4.938 1.00 64.32 H new ATOM 0 HH22 ARG A 68 13.002 6.742 5.152 1.00 64.32 H new ATOM 959 N LYS A 69 9.204 0.192 2.827 1.00 54.43 N ATOM 960 CA LYS A 69 9.053 -0.658 4.017 1.00 24.01 C ATOM 961 C LYS A 69 7.945 -1.709 3.873 1.00 4.11 C ATOM 962 O LYS A 69 7.834 -2.580 4.734 1.00 10.51 O ATOM 963 CB LYS A 69 8.781 0.266 5.230 1.00 30.20 C ATOM 964 CG LYS A 69 9.539 -0.058 6.533 1.00 42.12 C ATOM 965 CD LYS A 69 8.911 -1.136 7.432 1.00 50.14 C ATOM 966 CE LYS A 69 9.476 -1.008 8.857 1.00 43.54 C ATOM 967 NZ LYS A 69 9.067 -2.120 9.742 1.00 14.23 N ATOM 0 H LYS A 69 8.511 0.938 2.776 1.00 54.43 H new ATOM 0 HA LYS A 69 9.974 -1.225 4.156 1.00 24.01 H new ATOM 0 HB2 LYS A 69 9.025 1.288 4.940 1.00 30.20 H new ATOM 0 HB3 LYS A 69 7.712 0.241 5.443 1.00 30.20 H new ATOM 0 HG2 LYS A 69 10.549 -0.375 6.272 1.00 42.12 H new ATOM 0 HG3 LYS A 69 9.632 0.860 7.113 1.00 42.12 H new ATOM 0 HD2 LYS A 69 7.827 -1.025 7.448 1.00 50.14 H new ATOM 0 HD3 LYS A 69 9.124 -2.127 7.032 1.00 50.14 H new ATOM 0 HE2 LYS A 69 10.564 -0.971 8.809 1.00 43.54 H new ATOM 0 HE3 LYS A 69 9.144 -0.065 9.290 1.00 43.54 H new ATOM 0 HZ1 LYS A 69 9.028 -1.785 10.726 1.00 14.23 H new ATOM 0 HZ2 LYS A 69 8.128 -2.464 9.456 1.00 14.23 H new ATOM 0 HZ3 LYS A 69 9.757 -2.895 9.667 1.00 14.23 H new ATOM 977 N LEU A 70 7.086 -1.604 2.857 1.00 70.02 N ATOM 978 CA LEU A 70 5.733 -2.169 2.850 1.00 50.22 C ATOM 979 C LEU A 70 5.402 -2.852 1.508 1.00 4.44 C ATOM 980 O LEU A 70 4.255 -3.244 1.302 1.00 1.21 O ATOM 981 CB LEU A 70 4.721 -1.037 3.205 1.00 72.15 C ATOM 982 CG LEU A 70 3.641 -1.345 4.256 1.00 50.45 C ATOM 983 CD1 LEU A 70 2.696 -2.464 3.840 1.00 24.42 C ATOM 984 CD2 LEU A 70 4.272 -1.680 5.606 1.00 65.14 C ATOM 0 H LEU A 70 7.317 -1.111 1.994 1.00 70.02 H new ATOM 0 HA LEU A 70 5.663 -2.956 3.601 1.00 50.22 H new ATOM 0 HB2 LEU A 70 5.291 -0.175 3.553 1.00 72.15 H new ATOM 0 HB3 LEU A 70 4.218 -0.737 2.286 1.00 72.15 H new ATOM 0 HG LEU A 70 3.045 -0.437 4.344 1.00 50.45 H new ATOM 0 HD11 LEU A 70 1.960 -2.630 4.626 1.00 24.42 H new ATOM 0 HD12 LEU A 70 2.186 -2.185 2.918 1.00 24.42 H new ATOM 0 HD13 LEU A 70 3.265 -3.379 3.677 1.00 24.42 H new ATOM 0 HD21 LEU A 70 3.487 -1.894 6.331 1.00 65.14 H new ATOM 0 HD22 LEU A 70 4.916 -2.553 5.500 1.00 65.14 H new ATOM 0 HD23 LEU A 70 4.864 -0.832 5.951 1.00 65.14 H new ATOM 995 N ASP A 71 6.371 -3.025 0.605 1.00 10.53 N ATOM 996 CA ASP A 71 6.235 -3.782 -0.649 1.00 22.30 C ATOM 997 C ASP A 71 6.965 -5.121 -0.534 1.00 2.33 C ATOM 998 O ASP A 71 7.812 -5.254 0.349 1.00 31.41 O ATOM 999 CB ASP A 71 6.831 -2.959 -1.809 1.00 44.14 C ATOM 1000 CG ASP A 71 6.941 -3.774 -3.100 1.00 64.44 C ATOM 1001 OD1 ASP A 71 5.918 -4.315 -3.563 1.00 32.13 O ATOM 1002 OD2 ASP A 71 8.068 -3.957 -3.610 1.00 72.34 O ATOM 0 H ASP A 71 7.303 -2.630 0.728 1.00 10.53 H new ATOM 0 HA ASP A 71 5.179 -3.973 -0.843 1.00 22.30 H new ATOM 0 HB2 ASP A 71 6.209 -2.082 -1.987 1.00 44.14 H new ATOM 0 HB3 ASP A 71 7.819 -2.597 -1.525 1.00 44.14 H new ATOM 1006 N ASN A 72 6.690 -6.104 -1.416 1.00 5.32 N ATOM 1007 CA ASN A 72 7.347 -7.398 -1.420 1.00 2.40 C ATOM 1008 C ASN A 72 7.247 -8.065 -0.040 1.00 13.11 C ATOM 1009 O ASN A 72 8.158 -8.751 0.418 1.00 62.23 O ATOM 1010 CB ASN A 72 8.724 -7.393 -2.110 1.00 34.22 C ATOM 1011 CG ASN A 72 9.782 -6.509 -1.470 1.00 3.53 C ATOM 1012 OD1 ASN A 72 10.593 -6.970 -0.668 1.00 61.52 O ATOM 1013 ND2 ASN A 72 9.882 -5.260 -1.894 1.00 5.51 N ATOM 0 H ASN A 72 5.991 -6.005 -2.152 1.00 5.32 H new ATOM 0 HA ASN A 72 6.799 -8.069 -2.081 1.00 2.40 H new ATOM 0 HB2 ASN A 72 9.100 -8.416 -2.136 1.00 34.22 H new ATOM 0 HB3 ASN A 72 8.590 -7.076 -3.144 1.00 34.22 H new ATOM 0 HD21 ASN A 72 10.639 -4.666 -1.556 1.00 5.51 H new ATOM 0 HD22 ASN A 72 9.202 -4.891 -2.559 1.00 5.51 H new ATOM 1019 N THR A 73 6.088 -7.868 0.591 1.00 51.15 N ATOM 1020 CA THR A 73 5.618 -8.288 1.902 1.00 13.43 C ATOM 1021 C THR A 73 4.840 -9.607 1.831 1.00 3.32 C ATOM 1022 O THR A 73 4.516 -10.101 0.744 1.00 45.13 O ATOM 1023 CB THR A 73 4.675 -7.169 2.391 1.00 34.13 C ATOM 1024 OG1 THR A 73 3.843 -6.771 1.314 1.00 11.24 O ATOM 1025 CG2 THR A 73 5.449 -5.940 2.867 1.00 33.31 C ATOM 0 H THR A 73 5.358 -7.333 0.121 1.00 51.15 H new ATOM 0 HA THR A 73 6.463 -8.451 2.571 1.00 13.43 H new ATOM 0 HB THR A 73 4.095 -7.562 3.226 1.00 34.13 H new ATOM 0 HG1 THR A 73 3.238 -6.061 1.613 1.00 11.24 H new ATOM 0 HG21 THR A 73 4.748 -5.176 3.203 1.00 33.31 H new ATOM 0 HG22 THR A 73 6.104 -6.220 3.692 1.00 33.31 H new ATOM 0 HG23 THR A 73 6.048 -5.547 2.046 1.00 33.31 H new ATOM 1033 N LYS A 74 4.498 -10.158 3.001 1.00 45.44 N ATOM 1034 CA LYS A 74 3.436 -11.150 3.171 1.00 14.10 C ATOM 1035 C LYS A 74 2.081 -10.443 3.329 1.00 5.44 C ATOM 1036 O LYS A 74 2.052 -9.217 3.420 1.00 11.41 O ATOM 1037 CB LYS A 74 3.769 -12.026 4.389 1.00 73.31 C ATOM 1038 CG LYS A 74 3.221 -13.448 4.231 1.00 65.35 C ATOM 1039 CD LYS A 74 3.769 -14.389 5.306 1.00 44.34 C ATOM 1040 CE LYS A 74 3.862 -15.805 4.724 1.00 10.30 C ATOM 1041 NZ LYS A 74 5.132 -15.988 3.997 1.00 11.01 N ATOM 0 H LYS A 74 4.965 -9.919 3.876 1.00 45.44 H new ATOM 0 HA LYS A 74 3.368 -11.791 2.292 1.00 14.10 H new ATOM 0 HB2 LYS A 74 4.850 -12.065 4.524 1.00 73.31 H new ATOM 0 HB3 LYS A 74 3.352 -11.573 5.288 1.00 73.31 H new ATOM 0 HG2 LYS A 74 2.133 -13.427 4.287 1.00 65.35 H new ATOM 0 HG3 LYS A 74 3.482 -13.831 3.245 1.00 65.35 H new ATOM 0 HD2 LYS A 74 4.751 -14.052 5.637 1.00 44.34 H new ATOM 0 HD3 LYS A 74 3.118 -14.383 6.180 1.00 44.34 H new ATOM 0 HE2 LYS A 74 3.788 -16.539 5.527 1.00 10.30 H new ATOM 0 HE3 LYS A 74 3.023 -15.983 4.051 1.00 10.30 H new ATOM 0 HZ1 LYS A 74 5.175 -16.953 3.611 1.00 11.01 H new ATOM 0 HZ2 LYS A 74 5.189 -15.301 3.219 1.00 11.01 H new ATOM 0 HZ3 LYS A 74 5.929 -15.840 4.648 1.00 11.01 H new ATOM 1051 N PHE A 75 0.972 -11.186 3.389 1.00 24.14 N ATOM 1052 CA PHE A 75 -0.375 -10.657 3.587 1.00 24.21 C ATOM 1053 C PHE A 75 -1.295 -11.716 4.188 1.00 34.53 C ATOM 1054 O PHE A 75 -1.305 -12.838 3.689 1.00 22.53 O ATOM 1055 CB PHE A 75 -0.917 -10.223 2.223 1.00 50.24 C ATOM 1056 CG PHE A 75 -2.370 -9.809 2.229 1.00 72.13 C ATOM 1057 CD1 PHE A 75 -2.763 -8.568 2.758 1.00 73.14 C ATOM 1058 CD2 PHE A 75 -3.339 -10.704 1.745 1.00 41.31 C ATOM 1059 CE1 PHE A 75 -4.125 -8.222 2.773 1.00 62.03 C ATOM 1060 CE2 PHE A 75 -4.695 -10.345 1.743 1.00 11.21 C ATOM 1061 CZ PHE A 75 -5.089 -9.093 2.244 1.00 24.20 C ATOM 0 H PHE A 75 0.990 -12.202 3.298 1.00 24.14 H new ATOM 0 HA PHE A 75 -0.337 -9.814 4.277 1.00 24.21 H new ATOM 0 HB2 PHE A 75 -0.317 -9.391 1.856 1.00 50.24 H new ATOM 0 HB3 PHE A 75 -0.789 -11.044 1.517 1.00 50.24 H new ATOM 0 HD1 PHE A 75 -2.024 -7.885 3.150 1.00 73.14 H new ATOM 0 HD2 PHE A 75 -3.039 -11.672 1.373 1.00 41.31 H new ATOM 0 HE1 PHE A 75 -4.432 -7.277 3.196 1.00 62.03 H new ATOM 0 HE2 PHE A 75 -5.435 -11.030 1.357 1.00 11.21 H new ATOM 0 HZ PHE A 75 -6.129 -8.803 2.222 1.00 24.20 H new ATOM 1070 N ARG A 76 -2.081 -11.386 5.221 1.00 3.22 N ATOM 1071 CA ARG A 76 -3.047 -12.310 5.832 1.00 14.43 C ATOM 1072 C ARG A 76 -4.250 -12.523 4.921 1.00 31.50 C ATOM 1073 O ARG A 76 -4.785 -11.539 4.404 1.00 62.33 O ATOM 1074 CB ARG A 76 -3.619 -11.743 7.146 1.00 61.31 C ATOM 1075 CG ARG A 76 -2.624 -11.252 8.197 1.00 73.14 C ATOM 1076 CD ARG A 76 -1.783 -12.354 8.821 1.00 51.41 C ATOM 1077 NE ARG A 76 -0.987 -11.790 9.919 1.00 14.23 N ATOM 1078 CZ ARG A 76 0.091 -12.307 10.504 1.00 53.02 C ATOM 1079 NH1 ARG A 76 0.512 -13.527 10.193 1.00 3.12 N ATOM 1080 NH2 ARG A 76 0.741 -11.567 11.391 1.00 10.32 N ATOM 0 H ARG A 76 -2.065 -10.465 5.659 1.00 3.22 H new ATOM 0 HA ARG A 76 -2.502 -13.238 6.006 1.00 14.43 H new ATOM 0 HB2 ARG A 76 -4.279 -10.913 6.895 1.00 61.31 H new ATOM 0 HB3 ARG A 76 -4.238 -12.515 7.604 1.00 61.31 H new ATOM 0 HG2 ARG A 76 -1.960 -10.519 7.738 1.00 73.14 H new ATOM 0 HG3 ARG A 76 -3.171 -10.737 8.986 1.00 73.14 H new ATOM 0 HD2 ARG A 76 -2.426 -13.152 9.194 1.00 51.41 H new ATOM 0 HD3 ARG A 76 -1.128 -12.797 8.071 1.00 51.41 H new ATOM 0 HE ARG A 76 -1.300 -10.888 10.279 1.00 14.23 H new ATOM 0 HH11 ARG A 76 0.008 -14.079 9.499 1.00 3.12 H new ATOM 0 HH12 ARG A 76 1.339 -13.912 10.648 1.00 3.12 H new ATOM 0 HH21 ARG A 76 0.412 -10.627 11.610 1.00 10.32 H new ATOM 0 HH22 ARG A 76 1.570 -11.938 11.855 1.00 10.32 H new ATOM 1091 N SER A 77 -4.780 -13.742 4.843 1.00 41.23 N ATOM 1092 CA SER A 77 -6.162 -13.944 4.438 1.00 41.12 C ATOM 1093 C SER A 77 -6.973 -14.546 5.570 1.00 31.12 C ATOM 1094 O SER A 77 -6.440 -14.974 6.603 1.00 74.35 O ATOM 1095 CB SER A 77 -6.239 -14.786 3.155 1.00 72.35 C ATOM 1096 OG SER A 77 -6.549 -16.153 3.345 1.00 20.31 O ATOM 0 H SER A 77 -4.272 -14.600 5.055 1.00 41.23 H new ATOM 0 HA SER A 77 -6.602 -12.973 4.210 1.00 41.12 H new ATOM 0 HB2 SER A 77 -6.990 -14.348 2.498 1.00 72.35 H new ATOM 0 HB3 SER A 77 -5.283 -14.716 2.637 1.00 72.35 H new ATOM 0 HG SER A 77 -6.578 -16.606 2.476 1.00 20.31 H new ATOM 1101 N HIS A 78 -8.281 -14.595 5.322 1.00 5.32 N ATOM 1102 CA HIS A 78 -9.259 -15.150 6.226 1.00 42.42 C ATOM 1103 C HIS A 78 -9.111 -16.668 6.384 1.00 13.42 C ATOM 1104 O HIS A 78 -9.544 -17.243 7.384 1.00 24.20 O ATOM 1105 CB HIS A 78 -10.648 -14.820 5.673 1.00 72.35 C ATOM 1106 CG HIS A 78 -11.727 -14.815 6.721 1.00 75.14 C ATOM 1107 ND1 HIS A 78 -12.753 -15.722 6.822 1.00 23.34 N ATOM 1108 CD2 HIS A 78 -11.892 -13.878 7.705 1.00 24.50 C ATOM 1109 CE1 HIS A 78 -13.541 -15.338 7.839 1.00 72.34 C ATOM 1110 NE2 HIS A 78 -13.045 -14.230 8.420 1.00 62.23 N ATOM 0 H HIS A 78 -8.690 -14.237 4.459 1.00 5.32 H new ATOM 0 HA HIS A 78 -9.111 -14.715 7.214 1.00 42.42 H new ATOM 0 HB2 HIS A 78 -10.616 -13.842 5.192 1.00 72.35 H new ATOM 0 HB3 HIS A 78 -10.905 -15.546 4.902 1.00 72.35 H new ATOM 0 HD2 HIS A 78 -11.254 -13.028 7.895 1.00 24.50 H new ATOM 0 HE1 HIS A 78 -14.443 -15.845 8.147 1.00 72.34 H new ATOM 0 HE2 HIS A 78 -13.434 -13.740 9.226 1.00 62.23 H new ATOM 1117 N GLU A 79 -8.496 -17.334 5.409 1.00 72.52 N ATOM 1118 CA GLU A 79 -8.467 -18.788 5.302 1.00 14.01 C ATOM 1119 C GLU A 79 -7.296 -19.392 6.082 1.00 71.51 C ATOM 1120 O GLU A 79 -6.997 -20.581 5.945 1.00 15.03 O ATOM 1121 CB GLU A 79 -8.573 -19.188 3.824 1.00 41.25 C ATOM 1122 CG GLU A 79 -10.027 -18.987 3.353 1.00 3.10 C ATOM 1123 CD GLU A 79 -10.248 -19.119 1.847 1.00 75.51 C ATOM 1124 OE1 GLU A 79 -9.276 -19.262 1.064 1.00 54.32 O ATOM 1125 OE2 GLU A 79 -11.406 -18.947 1.409 1.00 62.35 O ATOM 0 H GLU A 79 -7.993 -16.866 4.655 1.00 72.52 H new ATOM 0 HA GLU A 79 -9.336 -19.228 5.791 1.00 14.01 H new ATOM 0 HB2 GLU A 79 -7.895 -18.584 3.221 1.00 41.25 H new ATOM 0 HB3 GLU A 79 -8.275 -20.228 3.693 1.00 41.25 H new ATOM 0 HG2 GLU A 79 -10.660 -19.714 3.862 1.00 3.10 H new ATOM 0 HG3 GLU A 79 -10.360 -17.998 3.667 1.00 3.10 H new ATOM 1130 N GLY A 80 -6.665 -18.603 6.958 1.00 61.31 N ATOM 1131 CA GLY A 80 -5.575 -19.058 7.806 1.00 72.13 C ATOM 1132 C GLY A 80 -4.343 -19.368 6.968 1.00 12.42 C ATOM 1133 O GLY A 80 -3.551 -20.238 7.323 1.00 41.42 O ATOM 0 H GLY A 80 -6.905 -17.621 7.094 1.00 61.31 H new ATOM 0 HA2 GLY A 80 -5.337 -18.293 8.545 1.00 72.13 H new ATOM 0 HA3 GLY A 80 -5.881 -19.948 8.356 1.00 72.13 H new ATOM 1137 N GLU A 81 -4.188 -18.649 5.864 1.00 34.53 N ATOM 1138 CA GLU A 81 -3.084 -18.708 4.934 1.00 25.24 C ATOM 1139 C GLU A 81 -2.655 -17.269 4.678 1.00 44.34 C ATOM 1140 O GLU A 81 -3.409 -16.324 4.944 1.00 65.34 O ATOM 1141 CB GLU A 81 -3.506 -19.453 3.657 1.00 23.24 C ATOM 1142 CG GLU A 81 -4.701 -18.786 2.960 1.00 54.42 C ATOM 1143 CD GLU A 81 -5.236 -19.555 1.744 1.00 53.22 C ATOM 1144 OE1 GLU A 81 -5.378 -20.798 1.788 1.00 71.23 O ATOM 1145 OE2 GLU A 81 -5.554 -18.900 0.725 1.00 34.23 O ATOM 0 H GLU A 81 -4.886 -17.961 5.581 1.00 34.53 H new ATOM 0 HA GLU A 81 -2.237 -19.268 5.331 1.00 25.24 H new ATOM 0 HB2 GLU A 81 -2.663 -19.494 2.968 1.00 23.24 H new ATOM 0 HB3 GLU A 81 -3.763 -20.482 3.908 1.00 23.24 H new ATOM 0 HG2 GLU A 81 -5.508 -18.667 3.683 1.00 54.42 H new ATOM 0 HG3 GLU A 81 -4.408 -17.785 2.642 1.00 54.42 H new ATOM 1150 N THR A 82 -1.424 -17.100 4.208 1.00 30.32 N ATOM 1151 CA THR A 82 -0.816 -15.783 4.082 1.00 14.41 C ATOM 1152 C THR A 82 0.042 -15.708 2.807 1.00 23.42 C ATOM 1153 O THR A 82 1.052 -16.398 2.657 1.00 73.12 O ATOM 1154 CB THR A 82 -0.116 -15.351 5.400 1.00 3.40 C ATOM 1155 OG1 THR A 82 1.045 -16.100 5.693 1.00 42.03 O ATOM 1156 CG2 THR A 82 -0.964 -15.547 6.667 1.00 23.11 C ATOM 0 H THR A 82 -0.824 -17.867 3.906 1.00 30.32 H new ATOM 0 HA THR A 82 -1.589 -15.027 3.943 1.00 14.41 H new ATOM 0 HB THR A 82 0.086 -14.300 5.194 1.00 3.40 H new ATOM 0 HG1 THR A 82 1.438 -15.779 6.531 1.00 42.03 H new ATOM 0 HG21 THR A 82 -0.397 -15.220 7.538 1.00 23.11 H new ATOM 0 HG22 THR A 82 -1.879 -14.959 6.587 1.00 23.11 H new ATOM 0 HG23 THR A 82 -1.219 -16.601 6.775 1.00 23.11 H new ATOM 1164 N ALA A 83 -0.402 -14.868 1.864 1.00 65.12 N ATOM 1165 CA ALA A 83 0.150 -14.720 0.520 1.00 65.25 C ATOM 1166 C ALA A 83 1.375 -13.812 0.545 1.00 11.42 C ATOM 1167 O ALA A 83 1.669 -13.227 1.582 1.00 45.32 O ATOM 1168 CB ALA A 83 -0.921 -14.092 -0.380 1.00 53.25 C ATOM 0 H ALA A 83 -1.193 -14.246 2.029 1.00 65.12 H new ATOM 0 HA ALA A 83 0.446 -15.698 0.141 1.00 65.25 H new ATOM 0 HB1 ALA A 83 -0.525 -13.974 -1.389 1.00 53.25 H new ATOM 0 HB2 ALA A 83 -1.798 -14.739 -0.408 1.00 53.25 H new ATOM 0 HB3 ALA A 83 -1.202 -13.116 0.016 1.00 53.25 H new ATOM 1174 N TYR A 84 2.042 -13.607 -0.596 1.00 1.40 N ATOM 1175 CA TYR A 84 2.906 -12.460 -0.797 1.00 23.42 C ATOM 1176 C TYR A 84 2.204 -11.484 -1.739 1.00 1.30 C ATOM 1177 O TYR A 84 1.529 -11.898 -2.684 1.00 54.35 O ATOM 1178 CB TYR A 84 4.277 -12.909 -1.312 1.00 43.21 C ATOM 1179 CG TYR A 84 4.442 -13.011 -2.825 1.00 64.31 C ATOM 1180 CD1 TYR A 84 4.516 -11.867 -3.665 1.00 43.42 C ATOM 1181 CD2 TYR A 84 4.477 -14.296 -3.397 1.00 53.21 C ATOM 1182 CE1 TYR A 84 4.539 -12.029 -5.061 1.00 34.20 C ATOM 1183 CE2 TYR A 84 4.535 -14.455 -4.789 1.00 45.24 C ATOM 1184 CZ TYR A 84 4.519 -13.323 -5.627 1.00 3.30 C ATOM 1185 OH TYR A 84 4.423 -13.503 -6.973 1.00 4.41 O ATOM 0 H TYR A 84 1.992 -14.235 -1.398 1.00 1.40 H new ATOM 0 HA TYR A 84 3.092 -11.945 0.145 1.00 23.42 H new ATOM 0 HB2 TYR A 84 5.027 -12.214 -0.934 1.00 43.21 H new ATOM 0 HB3 TYR A 84 4.500 -13.884 -0.879 1.00 43.21 H new ATOM 0 HD1 TYR A 84 4.554 -10.878 -3.233 1.00 43.42 H new ATOM 0 HD2 TYR A 84 4.459 -15.167 -2.759 1.00 53.21 H new ATOM 0 HE1 TYR A 84 4.572 -11.161 -5.703 1.00 34.20 H new ATOM 0 HE2 TYR A 84 4.592 -15.444 -5.218 1.00 45.24 H new ATOM 0 HH TYR A 84 4.425 -14.462 -7.176 1.00 4.41 H new ATOM 1194 N ILE A 85 2.401 -10.191 -1.510 1.00 23.32 N ATOM 1195 CA ILE A 85 1.823 -9.112 -2.305 1.00 50.34 C ATOM 1196 C ILE A 85 2.917 -8.128 -2.668 1.00 54.31 C ATOM 1197 O ILE A 85 4.050 -8.207 -2.177 1.00 53.23 O ATOM 1198 CB ILE A 85 0.630 -8.464 -1.561 1.00 44.12 C ATOM 1199 CG1 ILE A 85 1.074 -7.809 -0.233 1.00 23.02 C ATOM 1200 CG2 ILE A 85 -0.484 -9.512 -1.365 1.00 64.12 C ATOM 1201 CD1 ILE A 85 -0.022 -7.004 0.475 1.00 61.23 C ATOM 0 H ILE A 85 2.984 -9.854 -0.744 1.00 23.32 H new ATOM 0 HA ILE A 85 1.411 -9.501 -3.236 1.00 50.34 H new ATOM 0 HB ILE A 85 0.227 -7.654 -2.168 1.00 44.12 H new ATOM 0 HG12 ILE A 85 1.428 -8.588 0.442 1.00 23.02 H new ATOM 0 HG13 ILE A 85 1.920 -7.151 -0.432 1.00 23.02 H new ATOM 0 HG21 ILE A 85 -1.324 -9.056 -0.841 1.00 64.12 H new ATOM 0 HG22 ILE A 85 -0.817 -9.876 -2.337 1.00 64.12 H new ATOM 0 HG23 ILE A 85 -0.100 -10.346 -0.778 1.00 64.12 H new ATOM 0 HD11 ILE A 85 0.376 -6.580 1.397 1.00 61.23 H new ATOM 0 HD12 ILE A 85 -0.362 -6.200 -0.177 1.00 61.23 H new ATOM 0 HD13 ILE A 85 -0.861 -7.659 0.710 1.00 61.23 H new ATOM 1212 N ARG A 86 2.578 -7.207 -3.560 1.00 12.20 N ATOM 1213 CA ARG A 86 3.411 -6.066 -3.879 1.00 11.52 C ATOM 1214 C ARG A 86 2.584 -4.814 -3.680 1.00 31.40 C ATOM 1215 O ARG A 86 1.369 -4.867 -3.853 1.00 42.43 O ATOM 1216 CB ARG A 86 3.937 -6.160 -5.314 1.00 71.32 C ATOM 1217 CG ARG A 86 4.923 -7.325 -5.516 1.00 62.14 C ATOM 1218 CD ARG A 86 6.264 -6.874 -6.139 1.00 2.54 C ATOM 1219 NE ARG A 86 6.461 -7.467 -7.475 1.00 45.45 N ATOM 1220 CZ ARG A 86 7.204 -7.019 -8.495 1.00 44.53 C ATOM 1221 NH1 ARG A 86 7.933 -5.916 -8.401 1.00 23.03 N ATOM 1222 NH2 ARG A 86 7.180 -7.687 -9.640 1.00 12.12 N ATOM 0 H ARG A 86 1.705 -7.236 -4.086 1.00 12.20 H new ATOM 0 HA ARG A 86 4.282 -6.041 -3.224 1.00 11.52 H new ATOM 0 HB2 ARG A 86 3.096 -6.280 -5.997 1.00 71.32 H new ATOM 0 HB3 ARG A 86 4.430 -5.224 -5.577 1.00 71.32 H new ATOM 0 HG2 ARG A 86 5.116 -7.802 -4.555 1.00 62.14 H new ATOM 0 HG3 ARG A 86 4.464 -8.076 -6.158 1.00 62.14 H new ATOM 0 HD2 ARG A 86 6.285 -5.787 -6.215 1.00 2.54 H new ATOM 0 HD3 ARG A 86 7.087 -7.164 -5.485 1.00 2.54 H new ATOM 0 HE ARG A 86 5.962 -8.340 -7.646 1.00 45.45 H new ATOM 0 HH11 ARG A 86 7.939 -5.381 -7.533 1.00 23.03 H new ATOM 0 HH12 ARG A 86 8.488 -5.602 -9.197 1.00 23.03 H new ATOM 0 HH21 ARG A 86 6.604 -8.524 -9.730 1.00 12.12 H new ATOM 0 HH22 ARG A 86 7.738 -7.364 -10.431 1.00 12.12 H new ATOM 1233 N VAL A 87 3.250 -3.717 -3.357 1.00 25.31 N ATOM 1234 CA VAL A 87 2.746 -2.367 -3.225 1.00 34.24 C ATOM 1235 C VAL A 87 3.425 -1.557 -4.326 1.00 72.23 C ATOM 1236 O VAL A 87 4.647 -1.394 -4.316 1.00 52.51 O ATOM 1237 CB VAL A 87 3.034 -1.848 -1.795 1.00 22.04 C ATOM 1238 CG1 VAL A 87 2.909 -0.326 -1.609 1.00 3.24 C ATOM 1239 CG2 VAL A 87 2.083 -2.514 -0.790 1.00 10.14 C ATOM 0 H VAL A 87 4.251 -3.758 -3.163 1.00 25.31 H new ATOM 0 HA VAL A 87 1.665 -2.293 -3.347 1.00 34.24 H new ATOM 0 HB VAL A 87 4.078 -2.108 -1.620 1.00 22.04 H new ATOM 0 HG11 VAL A 87 3.130 -0.067 -0.574 1.00 3.24 H new ATOM 0 HG12 VAL A 87 3.614 0.180 -2.269 1.00 3.24 H new ATOM 0 HG13 VAL A 87 1.894 -0.012 -1.853 1.00 3.24 H new ATOM 0 HG21 VAL A 87 2.294 -2.142 0.212 1.00 10.14 H new ATOM 0 HG22 VAL A 87 1.052 -2.279 -1.054 1.00 10.14 H new ATOM 0 HG23 VAL A 87 2.227 -3.594 -0.814 1.00 10.14 H new ATOM 1249 N LYS A 88 2.657 -1.055 -5.296 1.00 72.15 N ATOM 1250 CA LYS A 88 3.127 -0.010 -6.207 1.00 30.22 C ATOM 1251 C LYS A 88 2.196 1.181 -6.157 1.00 54.23 C ATOM 1252 O LYS A 88 1.071 1.066 -5.666 1.00 14.50 O ATOM 1253 CB LYS A 88 3.282 -0.502 -7.649 1.00 65.42 C ATOM 1254 CG LYS A 88 1.998 -1.053 -8.298 1.00 1.53 C ATOM 1255 CD LYS A 88 2.200 -1.063 -9.813 1.00 71.32 C ATOM 1256 CE LYS A 88 0.985 -1.575 -10.579 1.00 45.31 C ATOM 1257 NZ LYS A 88 1.279 -1.609 -12.023 1.00 73.25 N ATOM 0 H LYS A 88 1.699 -1.359 -5.471 1.00 72.15 H new ATOM 0 HA LYS A 88 4.120 0.284 -5.867 1.00 30.22 H new ATOM 0 HB2 LYS A 88 3.653 0.322 -8.259 1.00 65.42 H new ATOM 0 HB3 LYS A 88 4.043 -1.282 -7.670 1.00 65.42 H new ATOM 0 HG2 LYS A 88 1.789 -2.059 -7.935 1.00 1.53 H new ATOM 0 HG3 LYS A 88 1.141 -0.434 -8.032 1.00 1.53 H new ATOM 0 HD2 LYS A 88 2.433 -0.052 -10.148 1.00 71.32 H new ATOM 0 HD3 LYS A 88 3.062 -1.686 -10.054 1.00 71.32 H new ATOM 0 HE2 LYS A 88 0.718 -2.573 -10.230 1.00 45.31 H new ATOM 0 HE3 LYS A 88 0.127 -0.931 -10.389 1.00 45.31 H new ATOM 0 HZ1 LYS A 88 0.446 -1.959 -12.539 1.00 73.25 H new ATOM 0 HZ2 LYS A 88 1.513 -0.651 -12.352 1.00 73.25 H new ATOM 0 HZ3 LYS A 88 2.086 -2.242 -12.198 1.00 73.25 H new ATOM 1267 N VAL A 89 2.668 2.306 -6.684 1.00 5.40 N ATOM 1268 CA VAL A 89 1.902 3.501 -6.931 1.00 21.32 C ATOM 1269 C VAL A 89 0.899 3.161 -8.032 1.00 25.02 C ATOM 1270 O VAL A 89 1.113 2.244 -8.829 1.00 74.05 O ATOM 1271 CB VAL A 89 2.873 4.655 -7.277 1.00 41.11 C ATOM 1272 CG1 VAL A 89 2.180 6.023 -7.213 1.00 12.13 C ATOM 1273 CG2 VAL A 89 4.041 4.685 -6.271 1.00 70.41 C ATOM 0 H VAL A 89 3.645 2.404 -6.961 1.00 5.40 H new ATOM 0 HA VAL A 89 1.338 3.845 -6.064 1.00 21.32 H new ATOM 0 HB VAL A 89 3.228 4.473 -8.291 1.00 41.11 H new ATOM 0 HG11 VAL A 89 2.896 6.806 -7.463 1.00 12.13 H new ATOM 0 HG12 VAL A 89 1.355 6.046 -7.924 1.00 12.13 H new ATOM 0 HG13 VAL A 89 1.796 6.190 -6.206 1.00 12.13 H new ATOM 0 HG21 VAL A 89 4.718 5.501 -6.524 1.00 70.41 H new ATOM 0 HG22 VAL A 89 3.651 4.836 -5.265 1.00 70.41 H new ATOM 0 HG23 VAL A 89 4.581 3.739 -6.312 1.00 70.41 H new ATOM 1283 N ASP A 90 -0.203 3.891 -8.066 1.00 52.31 N ATOM 1284 CA ASP A 90 -1.142 3.816 -9.182 1.00 43.55 C ATOM 1285 C ASP A 90 -0.522 4.530 -10.377 1.00 61.12 C ATOM 1286 O ASP A 90 -0.251 5.747 -10.278 1.00 45.54 O ATOM 1287 CB ASP A 90 -2.533 4.362 -8.797 1.00 32.21 C ATOM 1288 CG ASP A 90 -3.550 4.132 -9.933 1.00 54.32 C ATOM 1289 OD1 ASP A 90 -3.501 3.079 -10.609 1.00 61.03 O ATOM 1290 OD2 ASP A 90 -4.446 4.984 -10.155 1.00 72.13 O ATOM 0 H ASP A 90 -0.474 4.546 -7.332 1.00 52.31 H new ATOM 0 HA ASP A 90 -1.319 2.776 -9.455 1.00 43.55 H new ATOM 0 HB2 ASP A 90 -2.881 3.872 -7.888 1.00 32.21 H new ATOM 0 HB3 ASP A 90 -2.462 5.427 -8.578 1.00 32.21 H new