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 Single : A 14 SER OG : rot 41:sc= 0.00222 USER MOD Single : A 16 ASN : amide:sc= -0.364 X(o=-0.36,f=-0.24) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0828 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0739 X(o=-0.074,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc=-0.000607 X(o=-0.00061,f=-0.14) USER MOD Single : A 36 MET CE :methyl -163:sc= -2.55 (180deg=-4.17) USER MOD Single : A 43 CYS SG : rot -39:sc=-0.00954 USER MOD Single : A 44 TYR OH : rot 180:sc= 0.00816 USER MOD Single : A 48 TYR OH : rot 180:sc= -0.113 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 159:sc= -1.04 (180deg=-1.72) USER MOD Single : A 64 THR OG1 : rot 89:sc= 1.32 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0154) USER MOD Single : A 72 ASN : amide:sc= 0.737 K(o=0.74,f=-5.2!) USER MOD Single : A 73 THR OG1 : rot 78:sc= 0.281 USER MOD Single : A 74 LYS NZ :NH3+ 166:sc=-0.00423 (180deg=-0.0741) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS : no HD1:sc= -0.278 X(o=-0.28,f=-0.088) USER MOD Single : A 82 THR OG1 : rot 13:sc= -0.808 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 -5.870 11.612 -7.005 1.00 25.53 N ATOM 180 CA SER A 14 -4.845 12.537 -6.526 1.00 62.34 C ATOM 181 C SER A 14 -3.592 11.736 -6.174 1.00 3.42 C ATOM 182 O SER A 14 -3.677 10.532 -5.947 1.00 41.23 O ATOM 183 CB SER A 14 -5.327 13.305 -5.286 1.00 70.12 C ATOM 184 OG SER A 14 -6.380 14.194 -5.625 1.00 45.44 O ATOM 0 HA SER A 14 -4.629 13.263 -7.310 1.00 62.34 H new ATOM 0 HB2 SER A 14 -5.668 12.602 -4.526 1.00 70.12 H new ATOM 0 HB3 SER A 14 -4.497 13.864 -4.853 1.00 70.12 H new ATOM 0 HG SER A 14 -6.987 13.756 -6.258 1.00 45.44 H new ATOM 189 N GLU A 15 -2.445 12.414 -6.072 1.00 25.32 N ATOM 190 CA GLU A 15 -1.095 11.851 -5.955 1.00 53.41 C ATOM 191 C GLU A 15 -0.807 11.216 -4.582 1.00 41.20 C ATOM 192 O GLU A 15 0.334 11.236 -4.113 1.00 32.54 O ATOM 193 CB GLU A 15 -0.044 12.943 -6.261 1.00 31.23 C ATOM 194 CG GLU A 15 -0.295 13.843 -7.478 1.00 62.32 C ATOM 195 CD GLU A 15 -0.365 13.132 -8.828 1.00 32.42 C ATOM 196 OE1 GLU A 15 -1.373 12.440 -9.095 1.00 14.03 O ATOM 197 OE2 GLU A 15 0.462 13.444 -9.711 1.00 65.33 O ATOM 0 H GLU A 15 -2.433 13.434 -6.069 1.00 25.32 H new ATOM 0 HA GLU A 15 -1.032 11.045 -6.686 1.00 53.41 H new ATOM 0 HB2 GLU A 15 0.044 13.582 -5.382 1.00 31.23 H new ATOM 0 HB3 GLU A 15 0.920 12.454 -6.397 1.00 31.23 H new ATOM 0 HG2 GLU A 15 -1.231 14.380 -7.322 1.00 62.32 H new ATOM 0 HG3 GLU A 15 0.497 14.590 -7.523 1.00 62.32 H new ATOM 202 N ASN A 16 -1.822 10.732 -3.864 1.00 62.22 N ATOM 203 CA ASN A 16 -1.677 10.003 -2.607 1.00 50.02 C ATOM 204 C ASN A 16 -2.501 8.711 -2.741 1.00 2.31 C ATOM 205 O ASN A 16 -3.231 8.329 -1.829 1.00 25.55 O ATOM 206 CB ASN A 16 -2.011 10.850 -1.345 1.00 41.32 C ATOM 207 CG ASN A 16 -1.796 12.365 -1.413 1.00 45.24 C ATOM 208 OD1 ASN A 16 -2.569 13.137 -0.863 1.00 2.14 O ATOM 209 ND2 ASN A 16 -0.745 12.857 -2.047 1.00 45.40 N ATOM 0 H ASN A 16 -2.795 10.841 -4.151 1.00 62.22 H new ATOM 0 HA ASN A 16 -0.630 9.752 -2.438 1.00 50.02 H new ATOM 0 HB2 ASN A 16 -3.056 10.673 -1.092 1.00 41.32 H new ATOM 0 HB3 ASN A 16 -1.414 10.466 -0.518 1.00 41.32 H new ATOM 0 HD21 ASN A 16 -0.590 13.865 -2.071 1.00 45.40 H new ATOM 0 HD22 ASN A 16 -0.089 12.229 -2.511 1.00 45.40 H new ATOM 215 N ARG A 17 -2.450 8.053 -3.907 1.00 2.24 N ATOM 216 CA ARG A 17 -3.294 6.907 -4.260 1.00 12.44 C ATOM 217 C ARG A 17 -2.418 5.789 -4.788 1.00 42.23 C ATOM 218 O ARG A 17 -1.495 6.073 -5.556 1.00 70.23 O ATOM 219 CB ARG A 17 -4.348 7.358 -5.286 1.00 3.04 C ATOM 220 CG ARG A 17 -5.636 6.538 -5.221 1.00 54.21 C ATOM 221 CD ARG A 17 -5.739 5.246 -6.027 1.00 74.51 C ATOM 222 NE ARG A 17 -7.145 4.811 -6.175 1.00 42.31 N ATOM 223 CZ ARG A 17 -8.082 4.634 -5.228 1.00 53.11 C ATOM 224 NH1 ARG A 17 -7.772 4.662 -3.934 1.00 22.24 N ATOM 225 NH2 ARG A 17 -9.343 4.396 -5.575 1.00 45.31 N ATOM 0 H ARG A 17 -1.802 8.312 -4.651 1.00 2.24 H new ATOM 0 HA ARG A 17 -3.823 6.527 -3.386 1.00 12.44 H new ATOM 0 HB2 ARG A 17 -4.584 8.409 -5.118 1.00 3.04 H new ATOM 0 HB3 ARG A 17 -3.926 7.283 -6.288 1.00 3.04 H new ATOM 0 HG2 ARG A 17 -5.812 6.287 -4.175 1.00 54.21 H new ATOM 0 HG3 ARG A 17 -6.454 7.187 -5.535 1.00 54.21 H new ATOM 0 HD2 ARG A 17 -5.297 5.394 -7.012 1.00 74.51 H new ATOM 0 HD3 ARG A 17 -5.164 4.462 -5.535 1.00 74.51 H new ATOM 0 HE ARG A 17 -7.446 4.618 -7.130 1.00 42.31 H new ATOM 0 HH11 ARG A 17 -6.807 4.820 -3.644 1.00 22.24 H new ATOM 0 HH12 ARG A 17 -8.499 4.525 -3.232 1.00 22.24 H new ATOM 0 HH21 ARG A 17 -9.600 4.348 -6.561 1.00 45.31 H new ATOM 0 HH22 ARG A 17 -10.053 4.262 -4.855 1.00 45.31 H new ATOM 236 N VAL A 18 -2.680 4.551 -4.356 1.00 74.12 N ATOM 237 CA VAL A 18 -1.806 3.405 -4.584 1.00 51.24 C ATOM 238 C VAL A 18 -2.609 2.161 -4.971 1.00 1.31 C ATOM 239 O VAL A 18 -3.832 2.138 -4.829 1.00 31.55 O ATOM 240 CB VAL A 18 -0.869 3.176 -3.389 1.00 42.11 C ATOM 241 CG1 VAL A 18 -0.033 4.428 -3.239 1.00 65.52 C ATOM 242 CG2 VAL A 18 -1.459 2.833 -2.027 1.00 65.10 C ATOM 0 H VAL A 18 -3.522 4.318 -3.829 1.00 74.12 H new ATOM 0 HA VAL A 18 -1.164 3.626 -5.436 1.00 51.24 H new ATOM 0 HB VAL A 18 -0.330 2.265 -3.650 1.00 42.11 H new ATOM 0 HG11 VAL A 18 0.651 4.310 -2.398 1.00 65.52 H new ATOM 0 HG12 VAL A 18 0.539 4.595 -4.152 1.00 65.52 H new ATOM 0 HG13 VAL A 18 -0.686 5.282 -3.059 1.00 65.52 H new ATOM 0 HG21 VAL A 18 -0.654 2.706 -1.303 1.00 65.10 H new ATOM 0 HG22 VAL A 18 -2.116 3.640 -1.701 1.00 65.10 H new ATOM 0 HG23 VAL A 18 -2.030 1.907 -2.100 1.00 65.10 H new ATOM 252 N VAL A 19 -1.931 1.106 -5.423 1.00 54.11 N ATOM 253 CA VAL A 19 -2.530 -0.167 -5.822 1.00 5.13 C ATOM 254 C VAL A 19 -1.667 -1.241 -5.120 1.00 70.13 C ATOM 255 O VAL A 19 -0.494 -0.992 -4.813 1.00 41.20 O ATOM 256 CB VAL A 19 -2.430 -0.257 -7.360 1.00 73.14 C ATOM 257 CG1 VAL A 19 -3.121 -1.491 -7.940 1.00 64.31 C ATOM 258 CG2 VAL A 19 -2.979 0.996 -8.075 1.00 33.23 C ATOM 0 H VAL A 19 -0.916 1.115 -5.525 1.00 54.11 H new ATOM 0 HA VAL A 19 -3.578 -0.286 -5.548 1.00 5.13 H new ATOM 0 HB VAL A 19 -1.359 -0.334 -7.548 1.00 73.14 H new ATOM 0 HG11 VAL A 19 -3.013 -1.492 -9.025 1.00 64.31 H new ATOM 0 HG12 VAL A 19 -2.664 -2.391 -7.529 1.00 64.31 H new ATOM 0 HG13 VAL A 19 -4.180 -1.471 -7.681 1.00 64.31 H new ATOM 0 HG21 VAL A 19 -2.881 0.872 -9.153 1.00 33.23 H new ATOM 0 HG22 VAL A 19 -4.030 1.130 -7.819 1.00 33.23 H new ATOM 0 HG23 VAL A 19 -2.414 1.873 -7.758 1.00 33.23 H new ATOM 268 N VAL A 20 -2.208 -2.436 -4.887 1.00 70.21 N ATOM 269 CA VAL A 20 -1.501 -3.584 -4.334 1.00 13.23 C ATOM 270 C VAL A 20 -1.814 -4.786 -5.241 1.00 5.43 C ATOM 271 O VAL A 20 -2.900 -4.831 -5.823 1.00 65.03 O ATOM 272 CB VAL A 20 -1.945 -3.795 -2.867 1.00 54.42 C ATOM 273 CG1 VAL A 20 -1.084 -4.844 -2.151 1.00 21.21 C ATOM 274 CG2 VAL A 20 -1.880 -2.510 -2.019 1.00 34.21 C ATOM 0 H VAL A 20 -3.188 -2.636 -5.087 1.00 70.21 H new ATOM 0 HA VAL A 20 -0.421 -3.440 -4.311 1.00 13.23 H new ATOM 0 HB VAL A 20 -2.980 -4.128 -2.947 1.00 54.42 H new ATOM 0 HG11 VAL A 20 -1.431 -4.960 -1.124 1.00 21.21 H new ATOM 0 HG12 VAL A 20 -1.165 -5.798 -2.671 1.00 21.21 H new ATOM 0 HG13 VAL A 20 -0.043 -4.520 -2.148 1.00 21.21 H new ATOM 0 HG21 VAL A 20 -2.204 -2.729 -1.002 1.00 34.21 H new ATOM 0 HG22 VAL A 20 -0.856 -2.137 -2.001 1.00 34.21 H new ATOM 0 HG23 VAL A 20 -2.534 -1.754 -2.454 1.00 34.21 H new ATOM 284 N SER A 21 -0.921 -5.776 -5.356 1.00 12.53 N ATOM 285 CA SER A 21 -1.164 -6.996 -6.118 1.00 73.14 C ATOM 286 C SER A 21 -0.669 -8.193 -5.317 1.00 53.22 C ATOM 287 O SER A 21 0.037 -8.014 -4.324 1.00 14.21 O ATOM 288 CB SER A 21 -0.531 -6.915 -7.520 1.00 22.03 C ATOM 289 OG SER A 21 0.797 -6.421 -7.504 1.00 13.34 O ATOM 0 H SER A 21 -0.001 -5.748 -4.916 1.00 12.53 H new ATOM 0 HA SER A 21 -2.235 -7.118 -6.282 1.00 73.14 H new ATOM 0 HB2 SER A 21 -0.538 -7.907 -7.973 1.00 22.03 H new ATOM 0 HB3 SER A 21 -1.144 -6.272 -8.152 1.00 22.03 H new ATOM 0 HG SER A 21 1.147 -6.393 -8.419 1.00 13.34 H new ATOM 294 N GLY A 22 -1.032 -9.401 -5.746 1.00 72.11 N ATOM 295 CA GLY A 22 -0.638 -10.664 -5.147 1.00 43.34 C ATOM 296 C GLY A 22 -1.608 -11.160 -4.071 1.00 34.11 C ATOM 297 O GLY A 22 -1.316 -12.156 -3.414 1.00 62.25 O ATOM 0 H GLY A 22 -1.636 -9.525 -6.558 1.00 72.11 H new ATOM 0 HA2 GLY A 22 -0.559 -11.419 -5.929 1.00 43.34 H new ATOM 0 HA3 GLY A 22 0.354 -10.555 -4.708 1.00 43.34 H new ATOM 301 N LEU A 23 -2.736 -10.481 -3.837 1.00 52.12 N ATOM 302 CA LEU A 23 -3.587 -10.778 -2.688 1.00 53.24 C ATOM 303 C LEU A 23 -4.079 -12.232 -2.688 1.00 1.21 C ATOM 304 O LEU A 23 -4.286 -12.806 -3.756 1.00 72.24 O ATOM 305 CB LEU A 23 -4.777 -9.806 -2.644 1.00 63.32 C ATOM 306 CG LEU A 23 -4.462 -8.435 -2.027 1.00 4.50 C ATOM 307 CD1 LEU A 23 -4.159 -8.560 -0.529 1.00 30.44 C ATOM 308 CD2 LEU A 23 -3.393 -7.630 -2.776 1.00 31.14 C ATOM 0 H LEU A 23 -3.077 -9.724 -4.429 1.00 52.12 H new ATOM 0 HA LEU A 23 -2.982 -10.646 -1.791 1.00 53.24 H new ATOM 0 HB2 LEU A 23 -5.145 -9.657 -3.659 1.00 63.32 H new ATOM 0 HB3 LEU A 23 -5.585 -10.268 -2.077 1.00 63.32 H new ATOM 0 HG LEU A 23 -5.370 -7.843 -2.141 1.00 4.50 H new ATOM 0 HD11 LEU A 23 -3.940 -7.574 -0.119 1.00 30.44 H new ATOM 0 HD12 LEU A 23 -5.024 -8.982 -0.017 1.00 30.44 H new ATOM 0 HD13 LEU A 23 -3.298 -9.213 -0.385 1.00 30.44 H new ATOM 0 HD21 LEU A 23 -3.235 -6.677 -2.271 1.00 31.14 H new ATOM 0 HD22 LEU A 23 -2.459 -8.192 -2.792 1.00 31.14 H new ATOM 0 HD23 LEU A 23 -3.724 -7.448 -3.798 1.00 31.14 H new ATOM 319 N PRO A 24 -4.279 -12.833 -1.501 1.00 11.10 N ATOM 320 CA PRO A 24 -4.858 -14.161 -1.395 1.00 21.11 C ATOM 321 C PRO A 24 -6.368 -14.097 -1.670 1.00 32.11 C ATOM 322 O PRO A 24 -6.977 -13.034 -1.512 1.00 73.15 O ATOM 323 CB PRO A 24 -4.549 -14.595 0.037 1.00 31.12 C ATOM 324 CG PRO A 24 -4.612 -13.293 0.810 1.00 34.02 C ATOM 325 CD PRO A 24 -4.059 -12.267 -0.176 1.00 25.42 C ATOM 0 HA PRO A 24 -4.455 -14.870 -2.118 1.00 21.11 H new ATOM 0 HB2 PRO A 24 -5.277 -15.318 0.405 1.00 31.12 H new ATOM 0 HB3 PRO A 24 -3.567 -15.063 0.114 1.00 31.12 H new ATOM 0 HG2 PRO A 24 -5.632 -13.053 1.109 1.00 34.02 H new ATOM 0 HG3 PRO A 24 -4.015 -13.337 1.721 1.00 34.02 H new ATOM 0 HD2 PRO A 24 -4.568 -11.309 -0.070 1.00 25.42 H new ATOM 0 HD3 PRO A 24 -2.999 -12.086 0.001 1.00 25.42 H new ATOM 330 N PRO A 25 -7.013 -15.240 -1.955 1.00 34.14 N ATOM 331 CA PRO A 25 -8.359 -15.297 -2.533 1.00 14.11 C ATOM 332 C PRO A 25 -9.487 -14.772 -1.639 1.00 42.43 C ATOM 333 O PRO A 25 -10.625 -14.655 -2.092 1.00 22.34 O ATOM 334 CB PRO A 25 -8.576 -16.776 -2.855 1.00 51.52 C ATOM 335 CG PRO A 25 -7.622 -17.521 -1.927 1.00 21.13 C ATOM 336 CD PRO A 25 -6.436 -16.574 -1.883 1.00 65.31 C ATOM 0 HA PRO A 25 -8.404 -14.636 -3.399 1.00 14.11 H new ATOM 0 HB2 PRO A 25 -9.610 -17.071 -2.679 1.00 51.52 H new ATOM 0 HB3 PRO A 25 -8.357 -16.989 -3.901 1.00 51.52 H new ATOM 0 HG2 PRO A 25 -8.054 -17.683 -0.939 1.00 21.13 H new ATOM 0 HG3 PRO A 25 -7.350 -18.501 -2.320 1.00 21.13 H new ATOM 0 HD2 PRO A 25 -5.860 -16.706 -0.967 1.00 65.31 H new ATOM 0 HD3 PRO A 25 -5.756 -16.755 -2.715 1.00 65.31 H new ATOM 341 N SER A 26 -9.194 -14.476 -0.375 1.00 52.24 N ATOM 342 CA SER A 26 -10.161 -14.051 0.622 1.00 72.45 C ATOM 343 C SER A 26 -9.576 -12.946 1.514 1.00 63.01 C ATOM 344 O SER A 26 -10.076 -12.733 2.622 1.00 33.12 O ATOM 345 CB SER A 26 -10.603 -15.299 1.396 1.00 4.52 C ATOM 346 OG SER A 26 -12.001 -15.325 1.617 1.00 52.33 O ATOM 0 H SER A 26 -8.243 -14.529 -0.009 1.00 52.24 H new ATOM 0 HA SER A 26 -11.040 -13.602 0.159 1.00 72.45 H new ATOM 0 HB2 SER A 26 -10.308 -16.191 0.843 1.00 4.52 H new ATOM 0 HB3 SER A 26 -10.085 -15.332 2.354 1.00 4.52 H new ATOM 0 HG SER A 26 -12.239 -16.137 2.111 1.00 52.33 H new ATOM 351 N GLY A 27 -8.521 -12.259 1.063 1.00 65.21 N ATOM 352 CA GLY A 27 -7.971 -11.105 1.745 1.00 31.14 C ATOM 353 C GLY A 27 -8.839 -9.906 1.440 1.00 14.41 C ATOM 354 O GLY A 27 -8.742 -9.362 0.338 1.00 51.41 O ATOM 0 H GLY A 27 -8.027 -12.499 0.204 1.00 65.21 H new ATOM 0 HA2 GLY A 27 -7.935 -11.282 2.820 1.00 31.14 H new ATOM 0 HA3 GLY A 27 -6.947 -10.924 1.417 1.00 31.14 H new ATOM 358 N SER A 28 -9.680 -9.484 2.382 1.00 2.12 N ATOM 359 CA SER A 28 -10.573 -8.359 2.148 1.00 23.00 C ATOM 360 C SER A 28 -9.872 -7.038 2.456 1.00 54.33 C ATOM 361 O SER A 28 -8.773 -7.002 3.017 1.00 64.22 O ATOM 362 CB SER A 28 -11.852 -8.520 2.980 1.00 51.42 C ATOM 363 OG SER A 28 -12.576 -9.658 2.560 1.00 65.25 O ATOM 0 H SER A 28 -9.759 -9.903 3.308 1.00 2.12 H new ATOM 0 HA SER A 28 -10.851 -8.344 1.094 1.00 23.00 H new ATOM 0 HB2 SER A 28 -11.597 -8.613 4.036 1.00 51.42 H new ATOM 0 HB3 SER A 28 -12.473 -7.630 2.880 1.00 51.42 H new ATOM 0 HG SER A 28 -13.388 -9.747 3.102 1.00 65.25 H new ATOM 368 N TRP A 29 -10.510 -5.924 2.081 1.00 1.51 N ATOM 369 CA TRP A 29 -9.948 -4.593 2.283 1.00 21.33 C ATOM 370 C TRP A 29 -9.798 -4.289 3.771 1.00 62.33 C ATOM 371 O TRP A 29 -8.951 -3.482 4.139 1.00 72.32 O ATOM 372 CB TRP A 29 -10.805 -3.535 1.576 1.00 13.14 C ATOM 373 CG TRP A 29 -12.265 -3.511 1.904 1.00 62.20 C ATOM 374 CD1 TRP A 29 -13.250 -3.986 1.110 1.00 43.40 C ATOM 375 CD2 TRP A 29 -12.923 -3.004 3.109 1.00 25.23 C ATOM 376 NE1 TRP A 29 -14.461 -3.811 1.743 1.00 4.13 N ATOM 377 CE2 TRP A 29 -14.324 -3.234 2.984 1.00 70.43 C ATOM 378 CE3 TRP A 29 -12.489 -2.399 4.307 1.00 44.33 C ATOM 379 CZ2 TRP A 29 -15.242 -2.903 3.992 1.00 34.33 C ATOM 380 CZ3 TRP A 29 -13.393 -2.092 5.339 1.00 25.31 C ATOM 381 CH2 TRP A 29 -14.767 -2.341 5.186 1.00 22.34 C ATOM 0 H TRP A 29 -11.426 -5.924 1.632 1.00 1.51 H new ATOM 0 HA TRP A 29 -8.952 -4.565 1.841 1.00 21.33 H new ATOM 0 HB2 TRP A 29 -10.390 -2.554 1.807 1.00 13.14 H new ATOM 0 HB3 TRP A 29 -10.702 -3.680 0.501 1.00 13.14 H new ATOM 0 HD1 TRP A 29 -13.110 -4.431 0.136 1.00 43.40 H new ATOM 0 HE1 TRP A 29 -15.358 -4.079 1.337 1.00 4.13 H new ATOM 0 HE3 TRP A 29 -11.442 -2.167 4.434 1.00 44.33 H new ATOM 0 HZ2 TRP A 29 -16.298 -3.078 3.851 1.00 34.33 H new ATOM 0 HZ3 TRP A 29 -13.027 -1.660 6.259 1.00 25.31 H new ATOM 0 HH2 TRP A 29 -15.454 -2.101 5.984 1.00 22.34 H new ATOM 391 N GLN A 30 -10.596 -4.950 4.611 1.00 25.11 N ATOM 392 CA GLN A 30 -10.539 -4.878 6.057 1.00 34.30 C ATOM 393 C GLN A 30 -9.128 -5.285 6.506 1.00 70.34 C ATOM 394 O GLN A 30 -8.472 -4.506 7.202 1.00 23.30 O ATOM 395 CB GLN A 30 -11.699 -5.732 6.621 1.00 74.15 C ATOM 396 CG GLN A 30 -12.348 -5.181 7.903 1.00 64.44 C ATOM 397 CD GLN A 30 -11.725 -5.730 9.180 1.00 72.21 C ATOM 398 OE1 GLN A 30 -12.150 -6.754 9.706 1.00 32.03 O ATOM 399 NE2 GLN A 30 -10.748 -5.043 9.736 1.00 24.22 N ATOM 0 H GLN A 30 -11.330 -5.576 4.279 1.00 25.11 H new ATOM 0 HA GLN A 30 -10.689 -3.873 6.452 1.00 34.30 H new ATOM 0 HB2 GLN A 30 -12.468 -5.826 5.854 1.00 74.15 H new ATOM 0 HB3 GLN A 30 -11.326 -6.736 6.823 1.00 74.15 H new ATOM 0 HG2 GLN A 30 -12.265 -4.094 7.905 1.00 64.44 H new ATOM 0 HG3 GLN A 30 -13.412 -5.420 7.895 1.00 64.44 H new ATOM 0 HE21 GLN A 30 -10.403 -4.193 9.289 1.00 24.22 H new ATOM 0 HE22 GLN A 30 -10.336 -5.361 10.613 1.00 24.22 H new ATOM 406 N ASP A 31 -8.614 -6.429 6.027 1.00 10.34 N ATOM 407 CA ASP A 31 -7.248 -6.863 6.333 1.00 34.44 C ATOM 408 C ASP A 31 -6.233 -5.941 5.670 1.00 33.40 C ATOM 409 O ASP A 31 -5.276 -5.541 6.319 1.00 10.51 O ATOM 410 CB ASP A 31 -6.973 -8.334 5.957 1.00 41.23 C ATOM 411 CG ASP A 31 -7.056 -9.205 7.200 1.00 42.33 C ATOM 412 OD1 ASP A 31 -6.132 -9.173 8.043 1.00 53.54 O ATOM 413 OD2 ASP A 31 -8.106 -9.878 7.364 1.00 61.23 O ATOM 0 H ASP A 31 -9.129 -7.070 5.424 1.00 10.34 H new ATOM 0 HA ASP A 31 -7.141 -6.800 7.416 1.00 34.44 H new ATOM 0 HB2 ASP A 31 -7.697 -8.671 5.216 1.00 41.23 H new ATOM 0 HB3 ASP A 31 -5.986 -8.425 5.503 1.00 41.23 H new ATOM 417 N LEU A 32 -6.453 -5.529 4.412 1.00 52.44 N ATOM 418 CA LEU A 32 -5.542 -4.620 3.701 1.00 71.11 C ATOM 419 C LEU A 32 -5.272 -3.382 4.555 1.00 54.42 C ATOM 420 O LEU A 32 -4.120 -3.033 4.807 1.00 30.22 O ATOM 421 CB LEU A 32 -6.131 -4.214 2.333 1.00 53.20 C ATOM 422 CG LEU A 32 -5.140 -3.855 1.208 1.00 13.13 C ATOM 423 CD1 LEU A 32 -4.105 -2.827 1.645 1.00 71.43 C ATOM 424 CD2 LEU A 32 -4.385 -5.059 0.653 1.00 64.20 C ATOM 0 H LEU A 32 -7.263 -5.815 3.862 1.00 52.44 H new ATOM 0 HA LEU A 32 -4.601 -5.140 3.522 1.00 71.11 H new ATOM 0 HB2 LEU A 32 -6.757 -5.033 1.980 1.00 53.20 H new ATOM 0 HB3 LEU A 32 -6.786 -3.357 2.490 1.00 53.20 H new ATOM 0 HG LEU A 32 -5.776 -3.440 0.427 1.00 13.13 H new ATOM 0 HD11 LEU A 32 -3.433 -2.611 0.814 1.00 71.43 H new ATOM 0 HD12 LEU A 32 -4.609 -1.911 1.951 1.00 71.43 H new ATOM 0 HD13 LEU A 32 -3.531 -3.222 2.483 1.00 71.43 H new ATOM 0 HD21 LEU A 32 -3.706 -4.731 -0.134 1.00 64.20 H new ATOM 0 HD22 LEU A 32 -3.813 -5.530 1.453 1.00 64.20 H new ATOM 0 HD23 LEU A 32 -5.096 -5.777 0.244 1.00 64.20 H new ATOM 435 N LYS A 33 -6.332 -2.719 5.014 1.00 45.54 N ATOM 436 CA LYS A 33 -6.246 -1.494 5.791 1.00 13.34 C ATOM 437 C LYS A 33 -5.575 -1.753 7.144 1.00 61.01 C ATOM 438 O LYS A 33 -4.839 -0.889 7.628 1.00 22.31 O ATOM 439 CB LYS A 33 -7.673 -0.934 5.927 1.00 61.31 C ATOM 440 CG LYS A 33 -7.729 0.595 5.972 1.00 4.31 C ATOM 441 CD LYS A 33 -9.197 1.043 6.046 1.00 70.21 C ATOM 442 CE LYS A 33 -9.351 2.547 5.794 1.00 74.33 C ATOM 443 NZ LYS A 33 -10.755 2.970 5.969 1.00 1.45 N ATOM 0 H LYS A 33 -7.290 -3.028 4.851 1.00 45.54 H new ATOM 0 HA LYS A 33 -5.620 -0.754 5.292 1.00 13.34 H new ATOM 0 HB2 LYS A 33 -8.274 -1.287 5.089 1.00 61.31 H new ATOM 0 HB3 LYS A 33 -8.126 -1.333 6.835 1.00 61.31 H new ATOM 0 HG2 LYS A 33 -7.179 0.966 6.837 1.00 4.31 H new ATOM 0 HG3 LYS A 33 -7.252 1.015 5.086 1.00 4.31 H new ATOM 0 HD2 LYS A 33 -9.782 0.490 5.311 1.00 70.21 H new ATOM 0 HD3 LYS A 33 -9.602 0.796 7.027 1.00 70.21 H new ATOM 0 HE2 LYS A 33 -8.712 3.102 6.480 1.00 74.33 H new ATOM 0 HE3 LYS A 33 -9.018 2.786 4.784 1.00 74.33 H new ATOM 0 HZ1 LYS A 33 -10.834 3.992 5.793 1.00 1.45 H new ATOM 0 HZ2 LYS A 33 -11.359 2.455 5.297 1.00 1.45 H new ATOM 0 HZ3 LYS A 33 -11.062 2.761 6.940 1.00 1.45 H new ATOM 453 N ASP A 34 -5.784 -2.936 7.726 1.00 22.22 N ATOM 454 CA ASP A 34 -5.213 -3.344 9.005 1.00 54.10 C ATOM 455 C ASP A 34 -3.764 -3.815 8.896 1.00 74.33 C ATOM 456 O ASP A 34 -3.105 -3.956 9.932 1.00 64.02 O ATOM 457 CB ASP A 34 -6.055 -4.470 9.634 1.00 70.33 C ATOM 458 CG ASP A 34 -7.203 -4.005 10.528 1.00 43.32 C ATOM 459 OD1 ASP A 34 -7.207 -2.846 11.020 1.00 51.43 O ATOM 460 OD2 ASP A 34 -8.117 -4.822 10.782 1.00 71.25 O ATOM 0 H ASP A 34 -6.373 -3.655 7.306 1.00 22.22 H new ATOM 0 HA ASP A 34 -5.225 -2.455 9.636 1.00 54.10 H new ATOM 0 HB2 ASP A 34 -6.466 -5.085 8.833 1.00 70.33 H new ATOM 0 HB3 ASP A 34 -5.396 -5.110 10.221 1.00 70.33 H new ATOM 464 N HIS A 35 -3.245 -4.019 7.683 1.00 13.11 N ATOM 465 CA HIS A 35 -1.909 -4.552 7.457 1.00 1.53 C ATOM 466 C HIS A 35 -1.018 -3.475 6.831 1.00 13.52 C ATOM 467 O HIS A 35 0.087 -3.221 7.305 1.00 51.33 O ATOM 468 CB HIS A 35 -2.019 -5.833 6.592 1.00 31.32 C ATOM 469 CG HIS A 35 -1.008 -6.904 6.914 1.00 1.21 C ATOM 470 ND1 HIS A 35 -1.061 -7.737 8.009 1.00 74.34 N ATOM 471 CD2 HIS A 35 0.053 -7.303 6.146 1.00 10.22 C ATOM 472 CE1 HIS A 35 -0.001 -8.560 7.947 1.00 51.55 C ATOM 473 NE2 HIS A 35 0.693 -8.357 6.811 1.00 12.23 N ATOM 0 H HIS A 35 -3.752 -3.814 6.822 1.00 13.11 H new ATOM 0 HA HIS A 35 -1.437 -4.833 8.398 1.00 1.53 H new ATOM 0 HB2 HIS A 35 -3.019 -6.250 6.711 1.00 31.32 H new ATOM 0 HB3 HIS A 35 -1.912 -5.556 5.543 1.00 31.32 H new ATOM 0 HD2 HIS A 35 0.345 -6.880 5.196 1.00 10.22 H new ATOM 0 HE1 HIS A 35 0.259 -9.285 8.704 1.00 51.55 H new ATOM 0 HE2 HIS A 35 1.518 -8.868 6.498 1.00 12.23 H new ATOM 480 N MET A 36 -1.513 -2.763 5.811 1.00 50.44 N ATOM 481 CA MET A 36 -0.713 -1.810 5.036 1.00 61.32 C ATOM 482 C MET A 36 -0.266 -0.578 5.831 1.00 74.41 C ATOM 483 O MET A 36 0.614 0.164 5.392 1.00 42.43 O ATOM 484 CB MET A 36 -1.506 -1.436 3.779 1.00 50.40 C ATOM 485 CG MET A 36 -0.691 -0.595 2.802 1.00 14.55 C ATOM 486 SD MET A 36 -1.384 -0.567 1.138 1.00 14.33 S ATOM 487 CE MET A 36 0.010 0.127 0.244 1.00 70.32 C ATOM 0 H MET A 36 -2.482 -2.833 5.500 1.00 50.44 H new ATOM 0 HA MET A 36 0.224 -2.293 4.760 1.00 61.32 H new ATOM 0 HB2 MET A 36 -1.839 -2.346 3.280 1.00 50.40 H new ATOM 0 HB3 MET A 36 -2.401 -0.885 4.069 1.00 50.40 H new ATOM 0 HG2 MET A 36 -0.626 0.426 3.178 1.00 14.55 H new ATOM 0 HG3 MET A 36 0.326 -0.984 2.758 1.00 14.55 H new ATOM 0 HE1 MET A 36 -0.326 0.495 -0.725 1.00 70.32 H new ATOM 0 HE2 MET A 36 0.436 0.950 0.817 1.00 70.32 H new ATOM 0 HE3 MET A 36 0.767 -0.643 0.096 1.00 70.32 H new ATOM 495 N ARG A 37 -0.845 -0.366 7.013 1.00 43.34 N ATOM 496 CA ARG A 37 -0.551 0.755 7.896 1.00 45.21 C ATOM 497 C ARG A 37 0.907 0.818 8.359 1.00 22.02 C ATOM 498 O ARG A 37 1.309 1.843 8.894 1.00 30.45 O ATOM 499 CB ARG A 37 -1.526 0.708 9.077 1.00 73.32 C ATOM 500 CG ARG A 37 -1.180 -0.373 10.119 1.00 72.44 C ATOM 501 CD ARG A 37 -2.406 -1.046 10.727 1.00 23.05 C ATOM 502 NE ARG A 37 -3.416 -0.110 11.260 1.00 74.01 N ATOM 503 CZ ARG A 37 -4.638 -0.498 11.648 1.00 31.15 C ATOM 504 NH1 ARG A 37 -4.868 -1.762 11.988 1.00 74.31 N ATOM 505 NH2 ARG A 37 -5.643 0.362 11.678 1.00 11.23 N ATOM 0 H ARG A 37 -1.555 -0.993 7.392 1.00 43.34 H new ATOM 0 HA ARG A 37 -0.689 1.676 7.329 1.00 45.21 H new ATOM 0 HB2 ARG A 37 -1.538 1.682 9.566 1.00 73.32 H new ATOM 0 HB3 ARG A 37 -2.533 0.528 8.700 1.00 73.32 H new ATOM 0 HG2 ARG A 37 -0.554 -1.132 9.650 1.00 72.44 H new ATOM 0 HG3 ARG A 37 -0.590 0.078 10.917 1.00 72.44 H new ATOM 0 HD2 ARG A 37 -2.874 -1.673 9.968 1.00 23.05 H new ATOM 0 HD3 ARG A 37 -2.081 -1.707 11.531 1.00 23.05 H new ATOM 0 HE ARG A 37 -3.172 0.877 11.336 1.00 74.01 H new ATOM 0 HH11 ARG A 37 -4.111 -2.445 11.955 1.00 74.31 H new ATOM 0 HH12 ARG A 37 -5.801 -2.049 12.282 1.00 74.31 H new ATOM 0 HH21 ARG A 37 -5.492 1.333 11.404 1.00 11.23 H new ATOM 0 HH22 ARG A 37 -6.569 0.054 11.975 1.00 11.23 H new ATOM 516 N GLU A 38 1.712 -0.225 8.139 1.00 52.53 N ATOM 517 CA GLU A 38 3.140 -0.195 8.459 1.00 10.12 C ATOM 518 C GLU A 38 3.870 0.927 7.718 1.00 53.50 C ATOM 519 O GLU A 38 4.869 1.471 8.198 1.00 11.12 O ATOM 520 CB GLU A 38 3.751 -1.570 8.145 1.00 63.14 C ATOM 521 CG GLU A 38 5.066 -1.786 8.913 1.00 62.40 C ATOM 522 CD GLU A 38 5.508 -3.252 8.912 1.00 51.52 C ATOM 523 OE1 GLU A 38 4.797 -4.120 9.467 1.00 1.55 O ATOM 524 OE2 GLU A 38 6.564 -3.559 8.314 1.00 4.34 O ATOM 0 H GLU A 38 1.395 -1.107 7.737 1.00 52.53 H new ATOM 0 HA GLU A 38 3.258 0.018 9.521 1.00 10.12 H new ATOM 0 HB2 GLU A 38 3.041 -2.354 8.408 1.00 63.14 H new ATOM 0 HB3 GLU A 38 3.935 -1.652 7.074 1.00 63.14 H new ATOM 0 HG2 GLU A 38 5.849 -1.173 8.467 1.00 62.40 H new ATOM 0 HG3 GLU A 38 4.943 -1.447 9.942 1.00 62.40 H new ATOM 529 N ALA A 39 3.346 1.301 6.550 1.00 45.54 N ATOM 530 CA ALA A 39 3.887 2.387 5.762 1.00 42.11 C ATOM 531 C ALA A 39 3.515 3.776 6.286 1.00 54.32 C ATOM 532 O ALA A 39 4.072 4.754 5.781 1.00 70.31 O ATOM 533 CB ALA A 39 3.442 2.242 4.312 1.00 61.22 C ATOM 0 H ALA A 39 2.532 0.852 6.131 1.00 45.54 H new ATOM 0 HA ALA A 39 4.972 2.313 5.839 1.00 42.11 H new ATOM 0 HB1 ALA A 39 3.852 3.062 3.722 1.00 61.22 H new ATOM 0 HB2 ALA A 39 3.802 1.293 3.914 1.00 61.22 H new ATOM 0 HB3 ALA A 39 2.353 2.267 4.261 1.00 61.22 H new ATOM 539 N GLY A 40 2.604 3.901 7.251 1.00 33.44 N ATOM 540 CA GLY A 40 2.063 5.181 7.671 1.00 52.12 C ATOM 541 C GLY A 40 0.553 5.198 7.497 1.00 25.51 C ATOM 542 O GLY A 40 -0.132 4.190 7.694 1.00 4.41 O ATOM 0 H GLY A 40 2.222 3.106 7.764 1.00 33.44 H new ATOM 0 HA2 GLY A 40 2.318 5.366 8.714 1.00 52.12 H new ATOM 0 HA3 GLY A 40 2.512 5.983 7.086 1.00 52.12 H new ATOM 546 N ASP A 41 0.008 6.372 7.215 1.00 11.43 N ATOM 547 CA ASP A 41 -1.415 6.646 7.291 1.00 10.22 C ATOM 548 C ASP A 41 -2.075 6.358 5.950 1.00 62.11 C ATOM 549 O ASP A 41 -2.170 7.191 5.042 1.00 71.54 O ATOM 550 CB ASP A 41 -1.677 8.063 7.814 1.00 63.52 C ATOM 551 CG ASP A 41 -1.929 8.131 9.318 1.00 5.12 C ATOM 552 OD1 ASP A 41 -2.311 7.115 9.947 1.00 1.11 O ATOM 553 OD2 ASP A 41 -1.856 9.262 9.851 1.00 50.24 O ATOM 0 H ASP A 41 0.558 7.179 6.920 1.00 11.43 H new ATOM 0 HA ASP A 41 -1.876 5.976 8.017 1.00 10.22 H new ATOM 0 HB2 ASP A 41 -0.822 8.694 7.570 1.00 63.52 H new ATOM 0 HB3 ASP A 41 -2.539 8.479 7.292 1.00 63.52 H new ATOM 557 N VAL A 42 -2.538 5.120 5.843 1.00 33.45 N ATOM 558 CA VAL A 42 -3.525 4.666 4.887 1.00 41.33 C ATOM 559 C VAL A 42 -4.869 5.240 5.340 1.00 74.40 C ATOM 560 O VAL A 42 -5.124 5.301 6.545 1.00 43.02 O ATOM 561 CB VAL A 42 -3.518 3.125 4.925 1.00 21.54 C ATOM 562 CG1 VAL A 42 -4.499 2.546 3.902 1.00 14.21 C ATOM 563 CG2 VAL A 42 -2.110 2.575 4.651 1.00 74.02 C ATOM 0 H VAL A 42 -2.215 4.370 6.455 1.00 33.45 H new ATOM 0 HA VAL A 42 -3.325 4.990 3.865 1.00 41.33 H new ATOM 0 HB VAL A 42 -3.829 2.823 5.925 1.00 21.54 H new ATOM 0 HG11 VAL A 42 -4.474 1.457 3.950 1.00 14.21 H new ATOM 0 HG12 VAL A 42 -5.507 2.896 4.126 1.00 14.21 H new ATOM 0 HG13 VAL A 42 -4.215 2.872 2.901 1.00 14.21 H new ATOM 0 HG21 VAL A 42 -2.132 1.486 4.683 1.00 74.02 H new ATOM 0 HG22 VAL A 42 -1.777 2.902 3.666 1.00 74.02 H new ATOM 0 HG23 VAL A 42 -1.420 2.947 5.409 1.00 74.02 H new ATOM 573 N CYS A 43 -5.757 5.617 4.413 1.00 24.52 N ATOM 574 CA CYS A 43 -7.114 6.025 4.773 1.00 53.32 C ATOM 575 C CYS A 43 -8.204 5.483 3.840 1.00 25.24 C ATOM 576 O CYS A 43 -9.379 5.645 4.150 1.00 41.12 O ATOM 577 CB CYS A 43 -7.177 7.549 4.964 1.00 23.21 C ATOM 578 SG CYS A 43 -8.501 7.931 6.149 1.00 65.43 S ATOM 0 H CYS A 43 -5.559 5.647 3.413 1.00 24.52 H new ATOM 0 HA CYS A 43 -7.345 5.555 5.729 1.00 53.32 H new ATOM 0 HB2 CYS A 43 -6.221 7.924 5.331 1.00 23.21 H new ATOM 0 HB3 CYS A 43 -7.369 8.042 4.011 1.00 23.21 H new ATOM 0 HG CYS A 43 -9.514 7.144 5.937 1.00 65.43 H new ATOM 583 N TYR A 44 -7.894 4.749 2.772 1.00 10.22 N ATOM 584 CA TYR A 44 -8.895 4.003 1.997 1.00 13.31 C ATOM 585 C TYR A 44 -8.283 2.660 1.671 1.00 44.02 C ATOM 586 O TYR A 44 -7.091 2.603 1.382 1.00 73.32 O ATOM 587 CB TYR A 44 -9.225 4.767 0.707 1.00 21.52 C ATOM 588 CG TYR A 44 -9.991 4.092 -0.427 1.00 11.35 C ATOM 589 CD1 TYR A 44 -9.317 3.168 -1.248 1.00 32.14 C ATOM 590 CD2 TYR A 44 -11.280 4.527 -0.802 1.00 44.30 C ATOM 591 CE1 TYR A 44 -9.900 2.687 -2.426 1.00 4.25 C ATOM 592 CE2 TYR A 44 -11.870 4.061 -1.997 1.00 54.42 C ATOM 593 CZ TYR A 44 -11.167 3.151 -2.822 1.00 4.11 C ATOM 594 OH TYR A 44 -11.644 2.754 -4.030 1.00 1.05 O ATOM 0 H TYR A 44 -6.943 4.652 2.416 1.00 10.22 H new ATOM 0 HA TYR A 44 -9.821 3.879 2.559 1.00 13.31 H new ATOM 0 HB2 TYR A 44 -9.793 5.651 0.995 1.00 21.52 H new ATOM 0 HB3 TYR A 44 -8.280 5.117 0.291 1.00 21.52 H new ATOM 0 HD1 TYR A 44 -8.333 2.824 -0.964 1.00 32.14 H new ATOM 0 HD2 TYR A 44 -11.818 5.220 -0.172 1.00 44.30 H new ATOM 0 HE1 TYR A 44 -9.377 1.960 -3.030 1.00 4.25 H new ATOM 0 HE2 TYR A 44 -12.856 4.398 -2.281 1.00 54.42 H new ATOM 0 HH TYR A 44 -12.530 3.147 -4.177 1.00 1.05 H new ATOM 603 N ALA A 45 -9.096 1.609 1.634 1.00 61.34 N ATOM 604 CA ALA A 45 -8.719 0.338 1.049 1.00 71.24 C ATOM 605 C ALA A 45 -9.914 -0.208 0.274 1.00 74.31 C ATOM 606 O ALA A 45 -11.064 -0.022 0.685 1.00 11.34 O ATOM 607 CB ALA A 45 -8.283 -0.622 2.160 1.00 12.34 C ATOM 0 H ALA A 45 -10.042 1.621 2.014 1.00 61.34 H new ATOM 0 HA ALA A 45 -7.880 0.457 0.363 1.00 71.24 H new ATOM 0 HB1 ALA A 45 -7.999 -1.579 1.723 1.00 12.34 H new ATOM 0 HB2 ALA A 45 -7.431 -0.199 2.693 1.00 12.34 H new ATOM 0 HB3 ALA A 45 -9.108 -0.772 2.856 1.00 12.34 H new ATOM 613 N ASP A 46 -9.660 -0.888 -0.839 1.00 41.22 N ATOM 614 CA ASP A 46 -10.657 -1.608 -1.609 1.00 65.33 C ATOM 615 C ASP A 46 -9.989 -2.772 -2.332 1.00 74.42 C ATOM 616 O ASP A 46 -8.864 -2.624 -2.794 1.00 1.54 O ATOM 617 CB ASP A 46 -11.299 -0.677 -2.635 1.00 33.35 C ATOM 618 CG ASP A 46 -12.621 -1.310 -3.043 1.00 70.22 C ATOM 619 OD1 ASP A 46 -13.557 -1.319 -2.209 1.00 50.00 O ATOM 620 OD2 ASP A 46 -12.713 -1.879 -4.148 1.00 23.25 O ATOM 0 H ASP A 46 -8.724 -0.953 -1.239 1.00 41.22 H new ATOM 0 HA ASP A 46 -11.428 -1.982 -0.936 1.00 65.33 H new ATOM 0 HB2 ASP A 46 -11.461 0.313 -2.209 1.00 33.35 H new ATOM 0 HB3 ASP A 46 -10.649 -0.550 -3.501 1.00 33.35 H new ATOM 624 N VAL A 47 -10.644 -3.926 -2.437 1.00 45.54 N ATOM 625 CA VAL A 47 -10.142 -5.119 -3.088 1.00 64.22 C ATOM 626 C VAL A 47 -11.318 -5.818 -3.773 1.00 61.31 C ATOM 627 O VAL A 47 -12.471 -5.396 -3.628 1.00 24.03 O ATOM 628 CB VAL A 47 -9.463 -6.008 -2.032 1.00 73.41 C ATOM 629 CG1 VAL A 47 -8.298 -5.314 -1.306 1.00 71.02 C ATOM 630 CG2 VAL A 47 -10.430 -6.549 -0.997 1.00 71.11 C ATOM 0 H VAL A 47 -11.580 -4.054 -2.051 1.00 45.54 H new ATOM 0 HA VAL A 47 -9.397 -4.885 -3.849 1.00 64.22 H new ATOM 0 HB VAL A 47 -9.065 -6.841 -2.612 1.00 73.41 H new ATOM 0 HG11 VAL A 47 -7.865 -5.998 -0.576 1.00 71.02 H new ATOM 0 HG12 VAL A 47 -7.536 -5.028 -2.031 1.00 71.02 H new ATOM 0 HG13 VAL A 47 -8.666 -4.424 -0.796 1.00 71.02 H new ATOM 0 HG21 VAL A 47 -9.888 -7.168 -0.282 1.00 71.11 H new ATOM 0 HG22 VAL A 47 -10.904 -5.719 -0.473 1.00 71.11 H new ATOM 0 HG23 VAL A 47 -11.194 -7.150 -1.491 1.00 71.11 H new ATOM 640 N TYR A 48 -11.070 -6.898 -4.500 1.00 22.21 N ATOM 641 CA TYR A 48 -12.080 -7.658 -5.231 1.00 52.52 C ATOM 642 C TYR A 48 -11.671 -9.131 -5.216 1.00 4.40 C ATOM 643 O TYR A 48 -10.685 -9.480 -4.562 1.00 63.42 O ATOM 644 CB TYR A 48 -12.272 -7.046 -6.629 1.00 21.44 C ATOM 645 CG TYR A 48 -11.035 -6.452 -7.269 1.00 34.22 C ATOM 646 CD1 TYR A 48 -10.184 -7.254 -8.049 1.00 4.22 C ATOM 647 CD2 TYR A 48 -10.746 -5.085 -7.076 1.00 34.14 C ATOM 648 CE1 TYR A 48 -9.078 -6.665 -8.684 1.00 1.23 C ATOM 649 CE2 TYR A 48 -9.606 -4.510 -7.661 1.00 32.33 C ATOM 650 CZ TYR A 48 -8.776 -5.297 -8.489 1.00 74.12 C ATOM 651 OH TYR A 48 -7.765 -4.718 -9.192 1.00 63.00 O ATOM 0 H TYR A 48 -10.131 -7.284 -4.602 1.00 22.21 H new ATOM 0 HA TYR A 48 -13.062 -7.605 -4.762 1.00 52.52 H new ATOM 0 HB2 TYR A 48 -12.664 -7.818 -7.291 1.00 21.44 H new ATOM 0 HB3 TYR A 48 -13.032 -6.267 -6.562 1.00 21.44 H new ATOM 0 HD1 TYR A 48 -10.378 -8.311 -8.159 1.00 4.22 H new ATOM 0 HD2 TYR A 48 -11.405 -4.477 -6.475 1.00 34.14 H new ATOM 0 HE1 TYR A 48 -8.451 -7.264 -9.328 1.00 1.23 H new ATOM 0 HE2 TYR A 48 -9.366 -3.473 -7.479 1.00 32.33 H new ATOM 0 HH TYR A 48 -7.690 -3.774 -8.940 1.00 63.00 H new ATOM 660 N ARG A 49 -12.420 -10.021 -5.876 1.00 41.42 N ATOM 661 CA ARG A 49 -12.132 -11.459 -5.869 1.00 3.44 C ATOM 662 C ARG A 49 -11.066 -11.760 -6.921 1.00 24.10 C ATOM 663 O ARG A 49 -11.238 -12.649 -7.758 1.00 21.34 O ATOM 664 CB ARG A 49 -13.426 -12.288 -6.029 1.00 42.12 C ATOM 665 CG ARG A 49 -14.383 -12.054 -4.847 1.00 51.21 C ATOM 666 CD ARG A 49 -15.640 -12.931 -4.883 1.00 30.10 C ATOM 667 NE ARG A 49 -16.574 -12.485 -3.833 1.00 22.20 N ATOM 668 CZ ARG A 49 -17.025 -13.180 -2.784 1.00 64.25 C ATOM 669 NH1 ARG A 49 -17.011 -14.502 -2.758 1.00 63.35 N ATOM 670 NH2 ARG A 49 -17.498 -12.536 -1.726 1.00 45.34 N ATOM 0 H ARG A 49 -13.239 -9.766 -6.428 1.00 41.42 H new ATOM 0 HA ARG A 49 -11.725 -11.758 -4.903 1.00 3.44 H new ATOM 0 HB2 ARG A 49 -13.922 -12.018 -6.961 1.00 42.12 H new ATOM 0 HB3 ARG A 49 -13.177 -13.347 -6.095 1.00 42.12 H new ATOM 0 HG2 ARG A 49 -13.848 -12.241 -3.916 1.00 51.21 H new ATOM 0 HG3 ARG A 49 -14.683 -11.006 -4.837 1.00 51.21 H new ATOM 0 HD2 ARG A 49 -16.116 -12.865 -5.861 1.00 30.10 H new ATOM 0 HD3 ARG A 49 -15.373 -13.976 -4.728 1.00 30.10 H new ATOM 0 HE ARG A 49 -16.918 -11.529 -3.917 1.00 22.20 H new ATOM 0 HH11 ARG A 49 -16.648 -15.024 -3.556 1.00 63.35 H new ATOM 0 HH12 ARG A 49 -17.363 -15.000 -1.940 1.00 63.35 H new ATOM 0 HH21 ARG A 49 -17.516 -11.516 -1.716 1.00 45.34 H new ATOM 0 HH22 ARG A 49 -17.844 -13.060 -0.922 1.00 45.34 H new ATOM 681 N ASP A 50 -9.956 -11.035 -6.894 1.00 70.14 N ATOM 682 CA ASP A 50 -8.740 -11.340 -7.638 1.00 50.15 C ATOM 683 C ASP A 50 -7.555 -11.043 -6.719 1.00 70.34 C ATOM 684 O ASP A 50 -7.750 -10.550 -5.608 1.00 54.45 O ATOM 685 CB ASP A 50 -8.665 -10.567 -8.961 1.00 31.33 C ATOM 686 CG ASP A 50 -7.919 -11.367 -10.030 1.00 30.40 C ATOM 687 OD1 ASP A 50 -6.695 -11.627 -9.916 1.00 34.42 O ATOM 688 OD2 ASP A 50 -8.579 -11.770 -11.014 1.00 13.40 O ATOM 0 H ASP A 50 -9.874 -10.187 -6.333 1.00 70.14 H new ATOM 0 HA ASP A 50 -8.728 -12.391 -7.927 1.00 50.15 H new ATOM 0 HB2 ASP A 50 -9.672 -10.341 -9.310 1.00 31.33 H new ATOM 0 HB3 ASP A 50 -8.162 -9.614 -8.800 1.00 31.33 H new ATOM 692 N GLY A 51 -6.329 -11.318 -7.154 1.00 32.23 N ATOM 693 CA GLY A 51 -5.131 -11.081 -6.371 1.00 70.31 C ATOM 694 C GLY A 51 -4.697 -9.630 -6.496 1.00 2.40 C ATOM 695 O GLY A 51 -3.543 -9.368 -6.850 1.00 65.42 O ATOM 0 H GLY A 51 -6.142 -11.717 -8.074 1.00 32.23 H new ATOM 0 HA2 GLY A 51 -5.319 -11.323 -5.325 1.00 70.31 H new ATOM 0 HA3 GLY A 51 -4.330 -11.738 -6.711 1.00 70.31 H new ATOM 699 N THR A 52 -5.587 -8.678 -6.223 1.00 62.05 N ATOM 700 CA THR A 52 -5.314 -7.264 -6.432 1.00 24.44 C ATOM 701 C THR A 52 -6.188 -6.404 -5.506 1.00 30.21 C ATOM 702 O THR A 52 -7.255 -6.827 -5.061 1.00 4.45 O ATOM 703 CB THR A 52 -5.481 -6.904 -7.931 1.00 52.41 C ATOM 704 OG1 THR A 52 -5.988 -7.955 -8.738 1.00 5.22 O ATOM 705 CG2 THR A 52 -4.156 -6.481 -8.579 1.00 2.23 C ATOM 0 H THR A 52 -6.517 -8.869 -5.851 1.00 62.05 H new ATOM 0 HA THR A 52 -4.279 -7.049 -6.168 1.00 24.44 H new ATOM 0 HB THR A 52 -6.201 -6.086 -7.902 1.00 52.41 H new ATOM 0 HG1 THR A 52 -6.065 -7.648 -9.665 1.00 5.22 H new ATOM 0 HG21 THR A 52 -4.325 -6.239 -9.628 1.00 2.23 H new ATOM 0 HG22 THR A 52 -3.762 -5.605 -8.063 1.00 2.23 H new ATOM 0 HG23 THR A 52 -3.438 -7.298 -8.506 1.00 2.23 H new ATOM 713 N GLY A 53 -5.712 -5.195 -5.198 1.00 5.53 N ATOM 714 CA GLY A 53 -6.371 -4.221 -4.341 1.00 25.11 C ATOM 715 C GLY A 53 -5.926 -2.805 -4.704 1.00 65.12 C ATOM 716 O GLY A 53 -5.006 -2.627 -5.508 1.00 31.31 O ATOM 0 H GLY A 53 -4.818 -4.859 -5.557 1.00 5.53 H new ATOM 0 HA2 GLY A 53 -7.452 -4.307 -4.446 1.00 25.11 H new ATOM 0 HA3 GLY A 53 -6.135 -4.427 -3.297 1.00 25.11 H new ATOM 720 N VAL A 54 -6.578 -1.790 -4.146 1.00 21.34 N ATOM 721 CA VAL A 54 -6.360 -0.377 -4.419 1.00 42.43 C ATOM 722 C VAL A 54 -6.605 0.380 -3.117 1.00 30.51 C ATOM 723 O VAL A 54 -7.446 -0.002 -2.304 1.00 71.01 O ATOM 724 CB VAL A 54 -7.250 0.077 -5.588 1.00 30.22 C ATOM 725 CG1 VAL A 54 -7.359 1.594 -5.713 1.00 10.23 C ATOM 726 CG2 VAL A 54 -6.837 -0.465 -6.958 1.00 52.33 C ATOM 0 H VAL A 54 -7.312 -1.941 -3.454 1.00 21.34 H new ATOM 0 HA VAL A 54 -5.339 -0.171 -4.741 1.00 42.43 H new ATOM 0 HB VAL A 54 -8.215 -0.351 -5.318 1.00 30.22 H new ATOM 0 HG11 VAL A 54 -8.001 1.844 -6.557 1.00 10.23 H new ATOM 0 HG12 VAL A 54 -7.786 2.005 -4.798 1.00 10.23 H new ATOM 0 HG13 VAL A 54 -6.368 2.018 -5.873 1.00 10.23 H new ATOM 0 HG21 VAL A 54 -7.522 -0.091 -7.719 1.00 52.33 H new ATOM 0 HG22 VAL A 54 -5.824 -0.136 -7.189 1.00 52.33 H new ATOM 0 HG23 VAL A 54 -6.870 -1.554 -6.943 1.00 52.33 H new ATOM 736 N VAL A 55 -5.814 1.419 -2.874 1.00 21.25 N ATOM 737 CA VAL A 55 -5.633 2.020 -1.563 1.00 73.33 C ATOM 738 C VAL A 55 -5.446 3.534 -1.753 1.00 43.30 C ATOM 739 O VAL A 55 -5.199 4.015 -2.863 1.00 72.24 O ATOM 740 CB VAL A 55 -4.459 1.279 -0.886 1.00 53.42 C ATOM 741 CG1 VAL A 55 -3.975 1.922 0.413 1.00 23.32 C ATOM 742 CG2 VAL A 55 -4.801 -0.181 -0.557 1.00 54.54 C ATOM 0 H VAL A 55 -5.268 1.877 -3.604 1.00 21.25 H new ATOM 0 HA VAL A 55 -6.490 1.916 -0.898 1.00 73.33 H new ATOM 0 HB VAL A 55 -3.666 1.339 -1.631 1.00 53.42 H new ATOM 0 HG11 VAL A 55 -3.150 1.339 0.822 1.00 23.32 H new ATOM 0 HG12 VAL A 55 -3.637 2.938 0.212 1.00 23.32 H new ATOM 0 HG13 VAL A 55 -4.793 1.948 1.133 1.00 23.32 H new ATOM 0 HG21 VAL A 55 -3.943 -0.658 -0.083 1.00 54.54 H new ATOM 0 HG22 VAL A 55 -5.654 -0.211 0.121 1.00 54.54 H new ATOM 0 HG23 VAL A 55 -5.049 -0.712 -1.476 1.00 54.54 H new ATOM 752 N GLU A 56 -5.587 4.314 -0.689 1.00 3.43 N ATOM 753 CA GLU A 56 -5.293 5.741 -0.663 1.00 54.23 C ATOM 754 C GLU A 56 -4.585 6.021 0.657 1.00 43.34 C ATOM 755 O GLU A 56 -4.882 5.389 1.678 1.00 33.12 O ATOM 756 CB GLU A 56 -6.605 6.518 -0.770 1.00 50.10 C ATOM 757 CG GLU A 56 -6.547 7.912 -1.373 1.00 13.24 C ATOM 758 CD GLU A 56 -7.963 8.491 -1.304 1.00 51.44 C ATOM 759 OE1 GLU A 56 -8.854 7.969 -2.013 1.00 52.13 O ATOM 760 OE2 GLU A 56 -8.216 9.393 -0.476 1.00 10.34 O ATOM 0 H GLU A 56 -5.920 3.960 0.208 1.00 3.43 H new ATOM 0 HA GLU A 56 -4.657 6.048 -1.494 1.00 54.23 H new ATOM 0 HB2 GLU A 56 -7.301 5.924 -1.363 1.00 50.10 H new ATOM 0 HB3 GLU A 56 -7.029 6.602 0.231 1.00 50.10 H new ATOM 0 HG2 GLU A 56 -5.846 8.541 -0.823 1.00 13.24 H new ATOM 0 HG3 GLU A 56 -6.197 7.871 -2.405 1.00 13.24 H new ATOM 765 N PHE A 57 -3.640 6.949 0.618 1.00 41.03 N ATOM 766 CA PHE A 57 -2.816 7.396 1.723 1.00 74.42 C ATOM 767 C PHE A 57 -3.147 8.855 1.983 1.00 25.34 C ATOM 768 O PHE A 57 -3.796 9.519 1.172 1.00 13.33 O ATOM 769 CB PHE A 57 -1.328 7.228 1.369 1.00 33.23 C ATOM 770 CG PHE A 57 -0.746 5.870 1.705 1.00 22.31 C ATOM 771 CD1 PHE A 57 -1.286 4.696 1.165 1.00 62.22 C ATOM 772 CD2 PHE A 57 0.354 5.777 2.567 1.00 24.12 C ATOM 773 CE1 PHE A 57 -0.701 3.450 1.446 1.00 61.34 C ATOM 774 CE2 PHE A 57 0.949 4.539 2.856 1.00 32.44 C ATOM 775 CZ PHE A 57 0.423 3.371 2.286 1.00 25.14 C ATOM 0 H PHE A 57 -3.416 7.441 -0.247 1.00 41.03 H new ATOM 0 HA PHE A 57 -3.012 6.805 2.617 1.00 74.42 H new ATOM 0 HB2 PHE A 57 -1.200 7.409 0.302 1.00 33.23 H new ATOM 0 HB3 PHE A 57 -0.755 7.993 1.893 1.00 33.23 H new ATOM 0 HD1 PHE A 57 -2.157 4.749 0.529 1.00 62.22 H new ATOM 0 HD2 PHE A 57 0.752 6.674 3.018 1.00 24.12 H new ATOM 0 HE1 PHE A 57 -1.116 2.551 1.015 1.00 61.34 H new ATOM 0 HE2 PHE A 57 1.805 4.487 3.512 1.00 32.44 H new ATOM 0 HZ PHE A 57 0.880 2.414 2.492 1.00 25.14 H new ATOM 784 N VAL A 58 -2.678 9.369 3.111 1.00 30.51 N ATOM 785 CA VAL A 58 -2.927 10.761 3.469 1.00 21.44 C ATOM 786 C VAL A 58 -2.103 11.739 2.635 1.00 14.14 C ATOM 787 O VAL A 58 -2.568 12.850 2.389 1.00 64.53 O ATOM 788 CB VAL A 58 -2.705 10.995 4.968 1.00 51.04 C ATOM 789 CG1 VAL A 58 -3.825 10.308 5.760 1.00 61.23 C ATOM 790 CG2 VAL A 58 -1.310 10.565 5.456 1.00 51.20 C ATOM 0 H VAL A 58 -2.126 8.848 3.792 1.00 30.51 H new ATOM 0 HA VAL A 58 -3.975 10.958 3.241 1.00 21.44 H new ATOM 0 HB VAL A 58 -2.743 12.070 5.144 1.00 51.04 H new ATOM 0 HG11 VAL A 58 -3.670 10.472 6.826 1.00 61.23 H new ATOM 0 HG12 VAL A 58 -4.788 10.725 5.465 1.00 61.23 H new ATOM 0 HG13 VAL A 58 -3.814 9.238 5.552 1.00 61.23 H new ATOM 0 HG21 VAL A 58 -1.223 10.759 6.525 1.00 51.20 H new ATOM 0 HG22 VAL A 58 -1.171 9.500 5.268 1.00 51.20 H new ATOM 0 HG23 VAL A 58 -0.547 11.131 4.921 1.00 51.20 H new ATOM 800 N ARG A 59 -0.885 11.371 2.232 1.00 74.54 N ATOM 801 CA ARG A 59 0.055 12.282 1.586 1.00 74.44 C ATOM 802 C ARG A 59 1.058 11.483 0.765 1.00 45.21 C ATOM 803 O ARG A 59 1.275 10.304 1.054 1.00 12.04 O ATOM 804 CB ARG A 59 0.748 13.105 2.689 1.00 52.20 C ATOM 805 CG ARG A 59 1.207 14.500 2.246 1.00 11.04 C ATOM 806 CD ARG A 59 1.659 15.263 3.496 1.00 43.21 C ATOM 807 NE ARG A 59 2.041 16.657 3.206 1.00 70.20 N ATOM 808 CZ ARG A 59 1.614 17.738 3.870 1.00 30.55 C ATOM 809 NH1 ARG A 59 0.572 17.698 4.690 1.00 32.13 N ATOM 810 NH2 ARG A 59 2.200 18.912 3.665 1.00 54.20 N ATOM 0 H ARG A 59 -0.523 10.424 2.347 1.00 74.54 H new ATOM 0 HA ARG A 59 -0.457 12.960 0.903 1.00 74.44 H new ATOM 0 HB2 ARG A 59 0.063 13.211 3.530 1.00 52.20 H new ATOM 0 HB3 ARG A 59 1.613 12.549 3.051 1.00 52.20 H new ATOM 0 HG2 ARG A 59 2.024 14.423 1.529 1.00 11.04 H new ATOM 0 HG3 ARG A 59 0.395 15.029 1.748 1.00 11.04 H new ATOM 0 HD2 ARG A 59 0.854 15.257 4.231 1.00 43.21 H new ATOM 0 HD3 ARG A 59 2.506 14.745 3.946 1.00 43.21 H new ATOM 0 HE ARG A 59 2.687 16.811 2.432 1.00 70.20 H new ATOM 0 HH11 ARG A 59 0.068 16.823 4.831 1.00 32.13 H new ATOM 0 HH12 ARG A 59 0.275 18.542 5.179 1.00 32.13 H new ATOM 0 HH21 ARG A 59 2.973 18.988 3.003 1.00 54.20 H new ATOM 0 HH22 ARG A 59 1.877 19.738 4.169 1.00 54.20 H new ATOM 821 N LYS A 60 1.720 12.121 -0.205 1.00 71.22 N ATOM 822 CA LYS A 60 2.729 11.471 -1.043 1.00 74.23 C ATOM 823 C LYS A 60 3.949 11.030 -0.242 1.00 33.32 C ATOM 824 O LYS A 60 4.655 10.142 -0.706 1.00 64.40 O ATOM 825 CB LYS A 60 3.112 12.417 -2.195 1.00 62.50 C ATOM 826 CG LYS A 60 4.027 11.782 -3.258 1.00 43.04 C ATOM 827 CD LYS A 60 3.761 12.354 -4.661 1.00 43.11 C ATOM 828 CE LYS A 60 4.179 11.376 -5.761 1.00 51.11 C ATOM 829 NZ LYS A 60 5.641 11.206 -5.850 1.00 71.12 N ATOM 0 H LYS A 60 1.570 13.104 -0.431 1.00 71.22 H new ATOM 0 HA LYS A 60 2.302 10.558 -1.458 1.00 74.23 H new ATOM 0 HB2 LYS A 60 2.201 12.768 -2.680 1.00 62.50 H new ATOM 0 HB3 LYS A 60 3.610 13.293 -1.780 1.00 62.50 H new ATOM 0 HG2 LYS A 60 5.069 11.953 -2.988 1.00 43.04 H new ATOM 0 HG3 LYS A 60 3.874 10.703 -3.271 1.00 43.04 H new ATOM 0 HD2 LYS A 60 2.701 12.586 -4.764 1.00 43.11 H new ATOM 0 HD3 LYS A 60 4.305 13.291 -4.781 1.00 43.11 H new ATOM 0 HE2 LYS A 60 3.716 10.407 -5.574 1.00 51.11 H new ATOM 0 HE3 LYS A 60 3.800 11.731 -6.719 1.00 51.11 H new ATOM 0 HZ1 LYS A 60 5.867 10.534 -6.611 1.00 71.12 H new ATOM 0 HZ2 LYS A 60 6.085 12.124 -6.056 1.00 71.12 H new ATOM 0 HZ3 LYS A 60 6.004 10.841 -4.946 1.00 71.12 H new ATOM 839 N GLU A 61 4.183 11.607 0.935 1.00 63.22 N ATOM 840 CA GLU A 61 5.270 11.236 1.832 1.00 64.13 C ATOM 841 C GLU A 61 5.035 9.806 2.327 1.00 15.22 C ATOM 842 O GLU A 61 5.780 8.898 1.960 1.00 43.44 O ATOM 843 CB GLU A 61 5.395 12.269 2.968 1.00 43.02 C ATOM 844 CG GLU A 61 5.484 13.693 2.388 1.00 61.22 C ATOM 845 CD GLU A 61 5.940 14.769 3.371 1.00 64.40 C ATOM 846 OE1 GLU A 61 5.623 14.704 4.574 1.00 22.41 O ATOM 847 OE2 GLU A 61 6.566 15.746 2.897 1.00 74.10 O ATOM 0 H GLU A 61 3.605 12.365 1.299 1.00 63.22 H new ATOM 0 HA GLU A 61 6.227 11.246 1.311 1.00 64.13 H new ATOM 0 HB2 GLU A 61 4.535 12.193 3.634 1.00 43.02 H new ATOM 0 HB3 GLU A 61 6.281 12.057 3.566 1.00 43.02 H new ATOM 0 HG2 GLU A 61 6.172 13.681 1.542 1.00 61.22 H new ATOM 0 HG3 GLU A 61 4.505 13.971 1.998 1.00 61.22 H new ATOM 852 N ASP A 62 3.950 9.589 3.075 1.00 22.51 N ATOM 853 CA ASP A 62 3.559 8.270 3.586 1.00 50.00 C ATOM 854 C ASP A 62 3.388 7.287 2.429 1.00 14.34 C ATOM 855 O ASP A 62 3.836 6.142 2.495 1.00 3.34 O ATOM 856 CB ASP A 62 2.238 8.338 4.372 1.00 30.42 C ATOM 857 CG ASP A 62 2.320 9.047 5.710 1.00 73.50 C ATOM 858 OD1 ASP A 62 2.778 10.209 5.717 1.00 63.32 O ATOM 859 OD2 ASP A 62 1.916 8.447 6.734 1.00 32.53 O ATOM 0 H ASP A 62 3.309 10.334 3.347 1.00 22.51 H new ATOM 0 HA ASP A 62 4.351 7.933 4.255 1.00 50.00 H new ATOM 0 HB2 ASP A 62 1.493 8.842 3.757 1.00 30.42 H new ATOM 0 HB3 ASP A 62 1.880 7.322 4.538 1.00 30.42 H new ATOM 863 N MET A 63 2.762 7.748 1.340 1.00 42.43 N ATOM 864 CA MET A 63 2.635 6.967 0.123 1.00 31.24 C ATOM 865 C MET A 63 3.999 6.436 -0.322 1.00 51.43 C ATOM 866 O MET A 63 4.149 5.226 -0.498 1.00 52.03 O ATOM 867 CB MET A 63 1.954 7.785 -0.978 1.00 11.44 C ATOM 868 CG MET A 63 1.559 6.883 -2.144 1.00 11.32 C ATOM 869 SD MET A 63 0.766 7.671 -3.562 1.00 42.14 S ATOM 870 CE MET A 63 2.083 8.759 -4.119 1.00 74.31 C ATOM 0 H MET A 63 2.333 8.672 1.286 1.00 42.43 H new ATOM 0 HA MET A 63 2.000 6.105 0.327 1.00 31.24 H new ATOM 0 HB2 MET A 63 1.070 8.280 -0.577 1.00 11.44 H new ATOM 0 HB3 MET A 63 2.627 8.568 -1.327 1.00 11.44 H new ATOM 0 HG2 MET A 63 2.456 6.375 -2.497 1.00 11.32 H new ATOM 0 HG3 MET A 63 0.886 6.114 -1.764 1.00 11.32 H new ATOM 0 HE1 MET A 63 1.916 9.029 -5.162 1.00 74.31 H new ATOM 0 HE2 MET A 63 2.092 9.661 -3.508 1.00 74.31 H new ATOM 0 HE3 MET A 63 3.041 8.248 -4.026 1.00 74.31 H new ATOM 878 N THR A 64 4.970 7.318 -0.557 1.00 3.42 N ATOM 879 CA THR A 64 6.309 6.955 -1.027 1.00 72.50 C ATOM 880 C THR A 64 7.053 6.045 -0.051 1.00 0.45 C ATOM 881 O THR A 64 7.705 5.101 -0.509 1.00 51.50 O ATOM 882 CB THR A 64 7.079 8.221 -1.404 1.00 32.12 C ATOM 883 OG1 THR A 64 6.324 8.912 -2.386 1.00 53.10 O ATOM 884 CG2 THR A 64 8.474 7.935 -1.971 1.00 60.32 C ATOM 0 H THR A 64 4.847 8.322 -0.424 1.00 3.42 H new ATOM 0 HA THR A 64 6.212 6.349 -1.928 1.00 72.50 H new ATOM 0 HB THR A 64 7.219 8.808 -0.496 1.00 32.12 H new ATOM 0 HG1 THR A 64 5.702 9.528 -1.946 1.00 53.10 H new ATOM 0 HG21 THR A 64 8.966 8.876 -2.218 1.00 60.32 H new ATOM 0 HG22 THR A 64 9.066 7.400 -1.228 1.00 60.32 H new ATOM 0 HG23 THR A 64 8.383 7.326 -2.870 1.00 60.32 H new ATOM 892 N TYR A 65 6.925 6.254 1.263 1.00 12.01 N ATOM 893 CA TYR A 65 7.559 5.394 2.258 1.00 21.14 C ATOM 894 C TYR A 65 7.183 3.921 2.046 1.00 71.11 C ATOM 895 O TYR A 65 8.027 3.037 2.200 1.00 12.54 O ATOM 896 CB TYR A 65 7.205 5.886 3.666 1.00 53.20 C ATOM 897 CG TYR A 65 7.826 5.049 4.767 1.00 60.23 C ATOM 898 CD1 TYR A 65 7.145 3.914 5.237 1.00 2.21 C ATOM 899 CD2 TYR A 65 9.087 5.376 5.296 1.00 51.34 C ATOM 900 CE1 TYR A 65 7.683 3.130 6.274 1.00 41.21 C ATOM 901 CE2 TYR A 65 9.662 4.554 6.283 1.00 63.34 C ATOM 902 CZ TYR A 65 8.942 3.464 6.815 1.00 62.42 C ATOM 903 OH TYR A 65 9.487 2.726 7.817 1.00 63.11 O ATOM 0 H TYR A 65 6.382 7.020 1.662 1.00 12.01 H new ATOM 0 HA TYR A 65 8.641 5.453 2.140 1.00 21.14 H new ATOM 0 HB2 TYR A 65 7.533 6.920 3.776 1.00 53.20 H new ATOM 0 HB3 TYR A 65 6.121 5.882 3.783 1.00 53.20 H new ATOM 0 HD1 TYR A 65 6.197 3.640 4.797 1.00 2.21 H new ATOM 0 HD2 TYR A 65 9.611 6.253 4.947 1.00 51.34 H new ATOM 0 HE1 TYR A 65 7.136 2.279 6.653 1.00 41.21 H new ATOM 0 HE2 TYR A 65 10.662 4.759 6.636 1.00 63.34 H new ATOM 0 HH TYR A 65 10.358 3.102 8.064 1.00 63.11 H new ATOM 912 N ALA A 66 5.952 3.646 1.607 1.00 72.22 N ATOM 913 CA ALA A 66 5.477 2.290 1.371 1.00 44.42 C ATOM 914 C ALA A 66 6.381 1.524 0.400 1.00 52.52 C ATOM 915 O ALA A 66 6.710 0.366 0.637 1.00 11.55 O ATOM 916 CB ALA A 66 4.056 2.314 0.820 1.00 20.11 C ATOM 0 H ALA A 66 5.257 4.365 1.406 1.00 72.22 H new ATOM 0 HA ALA A 66 5.495 1.775 2.331 1.00 44.42 H new ATOM 0 HB1 ALA A 66 3.715 1.293 0.649 1.00 20.11 H new ATOM 0 HB2 ALA A 66 3.396 2.802 1.537 1.00 20.11 H new ATOM 0 HB3 ALA A 66 4.040 2.865 -0.121 1.00 20.11 H new ATOM 922 N VAL A 67 6.818 2.151 -0.694 1.00 15.53 N ATOM 923 CA VAL A 67 7.598 1.457 -1.720 1.00 53.31 C ATOM 924 C VAL A 67 8.977 1.061 -1.154 1.00 71.42 C ATOM 925 O VAL A 67 9.652 0.189 -1.701 1.00 4.14 O ATOM 926 CB VAL A 67 7.698 2.354 -2.978 1.00 2.41 C ATOM 927 CG1 VAL A 67 8.565 1.765 -4.100 1.00 41.43 C ATOM 928 CG2 VAL A 67 6.305 2.608 -3.578 1.00 40.53 C ATOM 0 H VAL A 67 6.645 3.137 -0.892 1.00 15.53 H new ATOM 0 HA VAL A 67 7.104 0.532 -2.017 1.00 53.31 H new ATOM 0 HB VAL A 67 8.165 3.273 -2.623 1.00 2.41 H new ATOM 0 HG11 VAL A 67 8.584 2.454 -4.945 1.00 41.43 H new ATOM 0 HG12 VAL A 67 9.580 1.612 -3.733 1.00 41.43 H new ATOM 0 HG13 VAL A 67 8.147 0.810 -4.419 1.00 41.43 H new ATOM 0 HG21 VAL A 67 6.399 3.240 -4.461 1.00 40.53 H new ATOM 0 HG22 VAL A 67 5.851 1.658 -3.859 1.00 40.53 H new ATOM 0 HG23 VAL A 67 5.676 3.106 -2.840 1.00 40.53 H new ATOM 938 N ARG A 68 9.413 1.703 -0.063 1.00 61.40 N ATOM 939 CA ARG A 68 10.692 1.451 0.587 1.00 55.33 C ATOM 940 C ARG A 68 10.588 0.318 1.607 1.00 22.12 C ATOM 941 O ARG A 68 11.550 -0.424 1.798 1.00 60.12 O ATOM 942 CB ARG A 68 11.167 2.736 1.296 1.00 52.22 C ATOM 943 CG ARG A 68 11.059 4.043 0.486 1.00 72.43 C ATOM 944 CD ARG A 68 11.646 3.984 -0.924 1.00 31.43 C ATOM 945 NE ARG A 68 13.051 3.556 -0.930 1.00 15.13 N ATOM 946 CZ ARG A 68 13.823 3.437 -2.011 1.00 31.25 C ATOM 947 NH1 ARG A 68 13.348 3.752 -3.212 1.00 12.21 N ATOM 948 NH2 ARG A 68 15.068 3.009 -1.884 1.00 1.55 N ATOM 0 H ARG A 68 8.867 2.430 0.399 1.00 61.40 H new ATOM 0 HA ARG A 68 11.409 1.154 -0.178 1.00 55.33 H new ATOM 0 HB2 ARG A 68 10.590 2.854 2.213 1.00 52.22 H new ATOM 0 HB3 ARG A 68 12.208 2.600 1.589 1.00 52.22 H new ATOM 0 HG2 ARG A 68 10.008 4.321 0.413 1.00 72.43 H new ATOM 0 HG3 ARG A 68 11.561 4.837 1.039 1.00 72.43 H new ATOM 0 HD2 ARG A 68 11.057 3.296 -1.531 1.00 31.43 H new ATOM 0 HD3 ARG A 68 11.567 4.967 -1.389 1.00 31.43 H new ATOM 0 HE ARG A 68 13.473 3.330 -0.029 1.00 15.13 H new ATOM 0 HH11 ARG A 68 12.389 4.086 -3.310 1.00 12.21 H new ATOM 0 HH12 ARG A 68 13.942 3.659 -4.036 1.00 12.21 H new ATOM 0 HH21 ARG A 68 15.434 2.771 -0.962 1.00 1.55 H new ATOM 0 HH22 ARG A 68 15.662 2.916 -2.708 1.00 1.55 H new ATOM 959 N LYS A 69 9.465 0.212 2.322 1.00 40.43 N ATOM 960 CA LYS A 69 9.374 -0.527 3.590 1.00 42.20 C ATOM 961 C LYS A 69 8.167 -1.464 3.669 1.00 21.05 C ATOM 962 O LYS A 69 7.946 -2.089 4.706 1.00 0.12 O ATOM 963 CB LYS A 69 9.384 0.510 4.732 1.00 12.44 C ATOM 964 CG LYS A 69 10.807 0.990 5.077 1.00 1.22 C ATOM 965 CD LYS A 69 11.479 0.032 6.069 1.00 43.24 C ATOM 966 CE LYS A 69 12.887 0.471 6.490 1.00 75.00 C ATOM 967 NZ LYS A 69 13.820 0.596 5.349 1.00 31.04 N ATOM 0 H LYS A 69 8.584 0.640 2.037 1.00 40.43 H new ATOM 0 HA LYS A 69 10.231 -1.196 3.674 1.00 42.20 H new ATOM 0 HB2 LYS A 69 8.774 1.367 4.446 1.00 12.44 H new ATOM 0 HB3 LYS A 69 8.926 0.074 5.619 1.00 12.44 H new ATOM 0 HG2 LYS A 69 11.404 1.056 4.167 1.00 1.22 H new ATOM 0 HG3 LYS A 69 10.764 1.992 5.504 1.00 1.22 H new ATOM 0 HD2 LYS A 69 10.854 -0.055 6.958 1.00 43.24 H new ATOM 0 HD3 LYS A 69 11.536 -0.960 5.621 1.00 43.24 H new ATOM 0 HE2 LYS A 69 12.823 1.429 7.007 1.00 75.00 H new ATOM 0 HE3 LYS A 69 13.288 -0.250 7.203 1.00 75.00 H new ATOM 0 HZ1 LYS A 69 14.767 0.845 5.700 1.00 31.04 H new ATOM 0 HZ2 LYS A 69 13.867 -0.309 4.839 1.00 31.04 H new ATOM 0 HZ3 LYS A 69 13.483 1.340 4.705 1.00 31.04 H new ATOM 977 N LEU A 70 7.351 -1.540 2.620 1.00 43.33 N ATOM 978 CA LEU A 70 6.042 -2.181 2.640 1.00 14.52 C ATOM 979 C LEU A 70 5.775 -2.896 1.303 1.00 75.04 C ATOM 980 O LEU A 70 4.649 -3.274 0.994 1.00 32.43 O ATOM 981 CB LEU A 70 5.038 -1.087 3.066 1.00 20.45 C ATOM 982 CG LEU A 70 3.542 -1.391 3.188 1.00 61.04 C ATOM 983 CD1 LEU A 70 2.819 -1.129 1.856 1.00 25.11 C ATOM 984 CD2 LEU A 70 3.238 -2.749 3.810 1.00 24.11 C ATOM 0 H LEU A 70 7.590 -1.147 1.710 1.00 43.33 H new ATOM 0 HA LEU A 70 5.953 -2.994 3.361 1.00 14.52 H new ATOM 0 HB2 LEU A 70 5.367 -0.712 4.035 1.00 20.45 H new ATOM 0 HB3 LEU A 70 5.140 -0.267 2.355 1.00 20.45 H new ATOM 0 HG LEU A 70 3.128 -0.688 3.912 1.00 61.04 H new ATOM 0 HD11 LEU A 70 1.758 -1.352 1.968 1.00 25.11 H new ATOM 0 HD12 LEU A 70 2.942 -0.083 1.575 1.00 25.11 H new ATOM 0 HD13 LEU A 70 3.244 -1.766 1.080 1.00 25.11 H new ATOM 0 HD21 LEU A 70 2.159 -2.892 3.863 1.00 24.11 H new ATOM 0 HD22 LEU A 70 3.679 -3.536 3.198 1.00 24.11 H new ATOM 0 HD23 LEU A 70 3.659 -2.792 4.814 1.00 24.11 H new ATOM 995 N ASP A 71 6.798 -3.147 0.480 1.00 3.12 N ATOM 996 CA ASP A 71 6.675 -3.935 -0.742 1.00 74.31 C ATOM 997 C ASP A 71 7.207 -5.358 -0.578 1.00 35.01 C ATOM 998 O ASP A 71 8.048 -5.621 0.276 1.00 15.22 O ATOM 999 CB ASP A 71 7.360 -3.190 -1.893 1.00 3.23 C ATOM 1000 CG ASP A 71 8.589 -3.887 -2.494 1.00 33.24 C ATOM 1001 OD1 ASP A 71 9.706 -3.783 -1.948 1.00 72.12 O ATOM 1002 OD2 ASP A 71 8.437 -4.496 -3.580 1.00 23.22 O ATOM 0 H ASP A 71 7.743 -2.803 0.649 1.00 3.12 H new ATOM 0 HA ASP A 71 5.616 -4.049 -0.975 1.00 74.31 H new ATOM 0 HB2 ASP A 71 6.629 -3.033 -2.686 1.00 3.23 H new ATOM 0 HB3 ASP A 71 7.661 -2.205 -1.537 1.00 3.23 H new ATOM 1006 N ASN A 72 6.716 -6.272 -1.421 1.00 51.21 N ATOM 1007 CA ASN A 72 7.011 -7.710 -1.421 1.00 34.22 C ATOM 1008 C ASN A 72 6.735 -8.408 -0.075 1.00 74.15 C ATOM 1009 O ASN A 72 7.281 -9.485 0.183 1.00 20.34 O ATOM 1010 CB ASN A 72 8.427 -7.970 -1.976 1.00 64.42 C ATOM 1011 CG ASN A 72 8.542 -9.300 -2.720 1.00 3.50 C ATOM 1012 OD1 ASN A 72 7.550 -9.940 -3.059 1.00 20.22 O ATOM 1013 ND2 ASN A 72 9.739 -9.692 -3.112 1.00 75.24 N ATOM 0 H ASN A 72 6.066 -6.015 -2.163 1.00 51.21 H new ATOM 0 HA ASN A 72 6.301 -8.183 -2.099 1.00 34.22 H new ATOM 0 HB2 ASN A 72 8.702 -7.158 -2.650 1.00 64.42 H new ATOM 0 HB3 ASN A 72 9.142 -7.957 -1.153 1.00 64.42 H new ATOM 0 HD21 ASN A 72 9.838 -10.524 -3.694 1.00 75.24 H new ATOM 0 HD22 ASN A 72 10.566 -9.163 -2.833 1.00 75.24 H new ATOM 1019 N THR A 73 5.915 -7.803 0.791 1.00 41.22 N ATOM 1020 CA THR A 73 5.595 -8.269 2.139 1.00 42.41 C ATOM 1021 C THR A 73 4.727 -9.528 2.086 1.00 23.01 C ATOM 1022 O THR A 73 4.249 -9.909 1.016 1.00 13.30 O ATOM 1023 CB THR A 73 4.885 -7.141 2.920 1.00 43.15 C ATOM 1024 OG1 THR A 73 3.618 -6.824 2.361 1.00 52.51 O ATOM 1025 CG2 THR A 73 5.727 -5.863 2.944 1.00 3.21 C ATOM 0 H THR A 73 5.435 -6.934 0.557 1.00 41.22 H new ATOM 0 HA THR A 73 6.519 -8.528 2.655 1.00 42.41 H new ATOM 0 HB THR A 73 4.750 -7.517 3.934 1.00 43.15 H new ATOM 0 HG1 THR A 73 2.962 -7.499 2.634 1.00 52.51 H new ATOM 0 HG21 THR A 73 5.199 -5.090 3.501 1.00 3.21 H new ATOM 0 HG22 THR A 73 6.684 -6.067 3.424 1.00 3.21 H new ATOM 0 HG23 THR A 73 5.899 -5.521 1.923 1.00 3.21 H new ATOM 1033 N LYS A 74 4.471 -10.144 3.242 1.00 24.03 N ATOM 1034 CA LYS A 74 3.407 -11.131 3.401 1.00 43.32 C ATOM 1035 C LYS A 74 2.055 -10.409 3.526 1.00 32.01 C ATOM 1036 O LYS A 74 2.016 -9.173 3.503 1.00 73.44 O ATOM 1037 CB LYS A 74 3.736 -12.011 4.619 1.00 44.12 C ATOM 1038 CG LYS A 74 3.067 -13.391 4.521 1.00 31.22 C ATOM 1039 CD LYS A 74 3.634 -14.372 5.553 1.00 64.31 C ATOM 1040 CE LYS A 74 3.847 -15.766 4.953 1.00 1.54 C ATOM 1041 NZ LYS A 74 4.948 -15.813 3.975 1.00 61.21 N ATOM 0 H LYS A 74 5.000 -9.970 4.097 1.00 24.03 H new ATOM 0 HA LYS A 74 3.335 -11.784 2.531 1.00 43.32 H new ATOM 0 HB2 LYS A 74 4.816 -12.135 4.697 1.00 44.12 H new ATOM 0 HB3 LYS A 74 3.406 -11.510 5.529 1.00 44.12 H new ATOM 0 HG2 LYS A 74 1.993 -13.286 4.671 1.00 31.22 H new ATOM 0 HG3 LYS A 74 3.211 -13.794 3.519 1.00 31.22 H new ATOM 0 HD2 LYS A 74 4.581 -13.991 5.935 1.00 64.31 H new ATOM 0 HD3 LYS A 74 2.953 -14.441 6.402 1.00 64.31 H new ATOM 0 HE2 LYS A 74 4.053 -16.473 5.757 1.00 1.54 H new ATOM 0 HE3 LYS A 74 2.926 -16.092 4.470 1.00 1.54 H new ATOM 0 HZ1 LYS A 74 5.200 -16.804 3.783 1.00 61.21 H new ATOM 0 HZ2 LYS A 74 4.647 -15.355 3.091 1.00 61.21 H new ATOM 0 HZ3 LYS A 74 5.775 -15.313 4.359 1.00 61.21 H new ATOM 1051 N PHE A 75 0.961 -11.165 3.640 1.00 21.22 N ATOM 1052 CA PHE A 75 -0.361 -10.685 3.995 1.00 63.35 C ATOM 1053 C PHE A 75 -1.226 -11.783 4.600 1.00 32.04 C ATOM 1054 O PHE A 75 -1.210 -12.906 4.109 1.00 71.41 O ATOM 1055 CB PHE A 75 -1.002 -10.101 2.731 1.00 73.31 C ATOM 1056 CG PHE A 75 -2.471 -9.764 2.840 1.00 33.44 C ATOM 1057 CD1 PHE A 75 -3.404 -10.811 2.798 1.00 10.32 C ATOM 1058 CD2 PHE A 75 -2.918 -8.440 2.990 1.00 51.42 C ATOM 1059 CE1 PHE A 75 -4.773 -10.562 2.936 1.00 62.33 C ATOM 1060 CE2 PHE A 75 -4.297 -8.187 3.086 1.00 41.22 C ATOM 1061 CZ PHE A 75 -5.223 -9.243 3.067 1.00 10.54 C ATOM 0 H PHE A 75 0.982 -12.172 3.479 1.00 21.22 H new ATOM 0 HA PHE A 75 -0.275 -9.917 4.764 1.00 63.35 H new ATOM 0 HB2 PHE A 75 -0.460 -9.197 2.455 1.00 73.31 H new ATOM 0 HB3 PHE A 75 -0.870 -10.813 1.916 1.00 73.31 H new ATOM 0 HD1 PHE A 75 -3.060 -11.825 2.657 1.00 10.32 H new ATOM 0 HD2 PHE A 75 -2.209 -7.626 3.031 1.00 51.42 H new ATOM 0 HE1 PHE A 75 -5.477 -11.381 2.941 1.00 62.33 H new ATOM 0 HE2 PHE A 75 -4.649 -7.170 3.175 1.00 41.22 H new ATOM 0 HZ PHE A 75 -6.280 -9.038 3.153 1.00 10.54 H new ATOM 1070 N ARG A 76 -2.018 -11.431 5.619 1.00 45.44 N ATOM 1071 CA ARG A 76 -2.792 -12.321 6.484 1.00 50.53 C ATOM 1072 C ARG A 76 -4.237 -12.481 5.981 1.00 11.54 C ATOM 1073 O ARG A 76 -5.009 -11.528 6.079 1.00 62.02 O ATOM 1074 CB ARG A 76 -2.786 -11.711 7.901 1.00 30.11 C ATOM 1075 CG ARG A 76 -1.418 -11.578 8.596 1.00 21.10 C ATOM 1076 CD ARG A 76 -1.012 -12.798 9.428 1.00 63.03 C ATOM 1077 NE ARG A 76 -1.816 -12.910 10.659 1.00 5.33 N ATOM 1078 CZ ARG A 76 -2.090 -14.024 11.350 1.00 51.12 C ATOM 1079 NH1 ARG A 76 -1.868 -15.225 10.835 1.00 5.52 N ATOM 1080 NH2 ARG A 76 -2.586 -13.907 12.573 1.00 10.11 N ATOM 0 H ARG A 76 -2.142 -10.452 5.876 1.00 45.44 H new ATOM 0 HA ARG A 76 -2.344 -13.314 6.484 1.00 50.53 H new ATOM 0 HB2 ARG A 76 -3.236 -10.720 7.846 1.00 30.11 H new ATOM 0 HB3 ARG A 76 -3.431 -12.319 8.535 1.00 30.11 H new ATOM 0 HG2 ARG A 76 -0.655 -11.399 7.839 1.00 21.10 H new ATOM 0 HG3 ARG A 76 -1.436 -10.701 9.243 1.00 21.10 H new ATOM 0 HD2 ARG A 76 -1.132 -13.702 8.831 1.00 63.03 H new ATOM 0 HD3 ARG A 76 0.044 -12.726 9.688 1.00 63.03 H new ATOM 0 HE ARG A 76 -2.207 -12.042 11.025 1.00 5.33 H new ATOM 0 HH11 ARG A 76 -1.481 -15.313 9.895 1.00 5.52 H new ATOM 0 HH12 ARG A 76 -2.084 -16.061 11.378 1.00 5.52 H new ATOM 0 HH21 ARG A 76 -2.752 -12.982 12.970 1.00 10.11 H new ATOM 0 HH22 ARG A 76 -2.802 -14.742 13.118 1.00 10.11 H new ATOM 1091 N SER A 77 -4.647 -13.637 5.450 1.00 3.51 N ATOM 1092 CA SER A 77 -6.014 -13.849 4.950 1.00 45.41 C ATOM 1093 C SER A 77 -6.908 -14.460 6.039 1.00 3.31 C ATOM 1094 O SER A 77 -6.423 -15.029 7.025 1.00 13.20 O ATOM 1095 CB SER A 77 -5.939 -14.825 3.764 1.00 33.12 C ATOM 1096 OG SER A 77 -7.062 -14.756 2.905 1.00 5.51 O ATOM 0 H SER A 77 -4.043 -14.453 5.354 1.00 3.51 H new ATOM 0 HA SER A 77 -6.441 -12.892 4.651 1.00 45.41 H new ATOM 0 HB2 SER A 77 -5.037 -14.616 3.188 1.00 33.12 H new ATOM 0 HB3 SER A 77 -5.845 -15.842 4.146 1.00 33.12 H new ATOM 0 HG SER A 77 -6.953 -15.398 2.172 1.00 5.51 H new ATOM 1101 N HIS A 78 -8.230 -14.435 5.837 1.00 30.44 N ATOM 1102 CA HIS A 78 -9.172 -15.061 6.767 1.00 33.41 C ATOM 1103 C HIS A 78 -9.333 -16.567 6.537 1.00 2.41 C ATOM 1104 O HIS A 78 -9.763 -17.282 7.439 1.00 21.02 O ATOM 1105 CB HIS A 78 -10.525 -14.338 6.765 1.00 53.45 C ATOM 1106 CG HIS A 78 -11.146 -14.293 8.141 1.00 24.44 C ATOM 1107 ND1 HIS A 78 -12.442 -14.623 8.472 1.00 5.11 N ATOM 1108 CD2 HIS A 78 -10.531 -13.856 9.285 1.00 41.31 C ATOM 1109 CE1 HIS A 78 -12.604 -14.360 9.781 1.00 52.23 C ATOM 1110 NE2 HIS A 78 -11.472 -13.878 10.317 1.00 45.43 N ATOM 0 H HIS A 78 -8.671 -13.986 5.035 1.00 30.44 H new ATOM 0 HA HIS A 78 -8.738 -14.955 7.761 1.00 33.41 H new ATOM 0 HB2 HIS A 78 -10.392 -13.322 6.394 1.00 53.45 H new ATOM 0 HB3 HIS A 78 -11.204 -14.842 6.077 1.00 53.45 H new ATOM 0 HD2 HIS A 78 -9.499 -13.548 9.373 1.00 41.31 H new ATOM 0 HE1 HIS A 78 -13.522 -14.516 10.328 1.00 52.23 H new ATOM 0 HE2 HIS A 78 -11.328 -13.586 11.284 1.00 45.43 H new ATOM 1117 N GLU A 79 -8.931 -17.073 5.370 1.00 72.41 N ATOM 1118 CA GLU A 79 -9.049 -18.476 4.973 1.00 3.30 C ATOM 1119 C GLU A 79 -7.925 -19.340 5.562 1.00 63.44 C ATOM 1120 O GLU A 79 -7.620 -20.404 5.026 1.00 32.22 O ATOM 1121 CB GLU A 79 -9.135 -18.541 3.436 1.00 2.42 C ATOM 1122 CG GLU A 79 -10.542 -18.200 2.925 1.00 25.31 C ATOM 1123 CD GLU A 79 -11.581 -19.285 3.215 1.00 31.01 C ATOM 1124 OE1 GLU A 79 -11.580 -20.315 2.499 1.00 14.14 O ATOM 1125 OE2 GLU A 79 -12.416 -19.115 4.135 1.00 12.14 O ATOM 0 H GLU A 79 -8.498 -16.495 4.649 1.00 72.41 H new ATOM 0 HA GLU A 79 -9.963 -18.903 5.386 1.00 3.30 H new ATOM 0 HB2 GLU A 79 -8.414 -17.848 3.003 1.00 2.42 H new ATOM 0 HB3 GLU A 79 -8.859 -19.540 3.099 1.00 2.42 H new ATOM 0 HG2 GLU A 79 -10.868 -17.266 3.382 1.00 25.31 H new ATOM 0 HG3 GLU A 79 -10.497 -18.030 1.849 1.00 25.31 H new ATOM 1130 N GLY A 80 -7.304 -18.905 6.660 1.00 74.33 N ATOM 1131 CA GLY A 80 -6.260 -19.657 7.338 1.00 70.01 C ATOM 1132 C GLY A 80 -5.003 -19.779 6.483 1.00 64.01 C ATOM 1133 O GLY A 80 -4.335 -20.813 6.522 1.00 1.10 O ATOM 0 H GLY A 80 -7.518 -18.012 7.103 1.00 74.33 H new ATOM 0 HA2 GLY A 80 -6.013 -19.167 8.280 1.00 70.01 H new ATOM 0 HA3 GLY A 80 -6.630 -20.652 7.584 1.00 70.01 H new ATOM 1137 N GLU A 81 -4.694 -18.771 5.670 1.00 62.12 N ATOM 1138 CA GLU A 81 -3.568 -18.743 4.767 1.00 64.35 C ATOM 1139 C GLU A 81 -3.044 -17.317 4.619 1.00 11.52 C ATOM 1140 O GLU A 81 -3.680 -16.354 5.057 1.00 23.41 O ATOM 1141 CB GLU A 81 -3.996 -19.322 3.420 1.00 4.12 C ATOM 1142 CG GLU A 81 -5.179 -18.605 2.749 1.00 52.13 C ATOM 1143 CD GLU A 81 -5.462 -19.215 1.375 1.00 72.01 C ATOM 1144 OE1 GLU A 81 -6.151 -20.262 1.305 1.00 30.41 O ATOM 1145 OE2 GLU A 81 -4.879 -18.717 0.383 1.00 43.42 O ATOM 0 H GLU A 81 -5.252 -17.918 5.628 1.00 62.12 H new ATOM 0 HA GLU A 81 -2.756 -19.350 5.167 1.00 64.35 H new ATOM 0 HB2 GLU A 81 -3.143 -19.294 2.742 1.00 4.12 H new ATOM 0 HB3 GLU A 81 -4.258 -20.371 3.560 1.00 4.12 H new ATOM 0 HG2 GLU A 81 -6.065 -18.684 3.379 1.00 52.13 H new ATOM 0 HG3 GLU A 81 -4.957 -17.543 2.644 1.00 52.13 H new ATOM 1150 N THR A 82 -1.876 -17.185 3.995 1.00 12.33 N ATOM 1151 CA THR A 82 -1.177 -15.917 3.817 1.00 62.21 C ATOM 1152 C THR A 82 -0.388 -15.972 2.506 1.00 24.24 C ATOM 1153 O THR A 82 0.379 -16.920 2.315 1.00 53.13 O ATOM 1154 CB THR A 82 -0.246 -15.623 5.022 1.00 44.43 C ATOM 1155 OG1 THR A 82 0.859 -16.511 5.009 1.00 10.14 O ATOM 1156 CG2 THR A 82 -0.898 -15.853 6.383 1.00 2.30 C ATOM 0 H THR A 82 -1.378 -17.977 3.589 1.00 12.33 H new ATOM 0 HA THR A 82 -1.901 -15.103 3.768 1.00 62.21 H new ATOM 0 HB THR A 82 0.023 -14.573 4.908 1.00 44.43 H new ATOM 0 HG1 THR A 82 0.900 -16.970 4.144 1.00 10.14 H new ATOM 0 HG21 THR A 82 -0.182 -15.625 7.173 1.00 2.30 H new ATOM 0 HG22 THR A 82 -1.768 -15.204 6.484 1.00 2.30 H new ATOM 0 HG23 THR A 82 -1.210 -16.894 6.466 1.00 2.30 H new ATOM 1164 N ALA A 83 -0.502 -14.956 1.650 1.00 21.11 N ATOM 1165 CA ALA A 83 0.279 -14.842 0.419 1.00 14.51 C ATOM 1166 C ALA A 83 1.304 -13.714 0.573 1.00 62.31 C ATOM 1167 O ALA A 83 1.379 -13.095 1.636 1.00 10.34 O ATOM 1168 CB ALA A 83 -0.665 -14.619 -0.771 1.00 43.51 C ATOM 0 H ALA A 83 -1.148 -14.180 1.794 1.00 21.11 H new ATOM 0 HA ALA A 83 0.829 -15.763 0.227 1.00 14.51 H new ATOM 0 HB1 ALA A 83 -0.081 -14.534 -1.688 1.00 43.51 H new ATOM 0 HB2 ALA A 83 -1.351 -15.462 -0.854 1.00 43.51 H new ATOM 0 HB3 ALA A 83 -1.234 -13.702 -0.617 1.00 43.51 H new ATOM 1174 N TYR A 84 2.104 -13.440 -0.464 1.00 24.12 N ATOM 1175 CA TYR A 84 2.848 -12.192 -0.546 1.00 40.53 C ATOM 1176 C TYR A 84 2.007 -11.156 -1.282 1.00 61.24 C ATOM 1177 O TYR A 84 1.132 -11.522 -2.065 1.00 65.03 O ATOM 1178 CB TYR A 84 4.196 -12.372 -1.255 1.00 33.21 C ATOM 1179 CG TYR A 84 4.106 -12.448 -2.768 1.00 53.11 C ATOM 1180 CD1 TYR A 84 4.168 -11.284 -3.560 1.00 20.44 C ATOM 1181 CD2 TYR A 84 3.872 -13.686 -3.380 1.00 54.24 C ATOM 1182 CE1 TYR A 84 3.940 -11.368 -4.947 1.00 44.33 C ATOM 1183 CE2 TYR A 84 3.678 -13.774 -4.767 1.00 0.42 C ATOM 1184 CZ TYR A 84 3.702 -12.612 -5.561 1.00 41.11 C ATOM 1185 OH TYR A 84 3.474 -12.669 -6.901 1.00 72.45 O ATOM 0 H TYR A 84 2.248 -14.069 -1.254 1.00 24.12 H new ATOM 0 HA TYR A 84 3.058 -11.855 0.469 1.00 40.53 H new ATOM 0 HB2 TYR A 84 4.849 -11.542 -0.984 1.00 33.21 H new ATOM 0 HB3 TYR A 84 4.668 -13.282 -0.886 1.00 33.21 H new ATOM 0 HD1 TYR A 84 4.390 -10.330 -3.104 1.00 20.44 H new ATOM 0 HD2 TYR A 84 3.841 -14.582 -2.778 1.00 54.24 H new ATOM 0 HE1 TYR A 84 3.948 -10.469 -5.546 1.00 44.33 H new ATOM 0 HE2 TYR A 84 3.510 -14.737 -5.227 1.00 0.42 H new ATOM 0 HH TYR A 84 3.329 -13.600 -7.169 1.00 72.45 H new ATOM 1194 N ILE A 85 2.333 -9.879 -1.116 1.00 62.35 N ATOM 1195 CA ILE A 85 1.730 -8.770 -1.846 1.00 10.10 C ATOM 1196 C ILE A 85 2.812 -7.792 -2.288 1.00 60.34 C ATOM 1197 O ILE A 85 3.960 -7.852 -1.848 1.00 33.02 O ATOM 1198 CB ILE A 85 0.649 -8.078 -0.997 1.00 61.01 C ATOM 1199 CG1 ILE A 85 1.257 -7.557 0.316 1.00 1.41 C ATOM 1200 CG2 ILE A 85 -0.557 -9.001 -0.773 1.00 44.53 C ATOM 1201 CD1 ILE A 85 0.282 -6.701 1.113 1.00 54.45 C ATOM 0 H ILE A 85 3.045 -9.578 -0.450 1.00 62.35 H new ATOM 0 HA ILE A 85 1.237 -9.157 -2.738 1.00 10.10 H new ATOM 0 HB ILE A 85 0.270 -7.213 -1.541 1.00 61.01 H new ATOM 0 HG12 ILE A 85 1.575 -8.403 0.926 1.00 1.41 H new ATOM 0 HG13 ILE A 85 2.149 -6.972 0.092 1.00 1.41 H new ATOM 0 HG21 ILE A 85 -1.304 -8.484 -0.170 1.00 44.53 H new ATOM 0 HG22 ILE A 85 -0.992 -9.272 -1.735 1.00 44.53 H new ATOM 0 HG23 ILE A 85 -0.233 -9.903 -0.254 1.00 44.53 H new ATOM 0 HD11 ILE A 85 0.763 -6.360 2.030 1.00 54.45 H new ATOM 0 HD12 ILE A 85 -0.016 -5.838 0.517 1.00 54.45 H new ATOM 0 HD13 ILE A 85 -0.600 -7.291 1.364 1.00 54.45 H new ATOM 1212 N ARG A 86 2.447 -6.880 -3.183 1.00 34.01 N ATOM 1213 CA ARG A 86 3.360 -5.988 -3.880 1.00 42.42 C ATOM 1214 C ARG A 86 2.725 -4.613 -3.907 1.00 55.24 C ATOM 1215 O ARG A 86 1.596 -4.507 -4.381 1.00 4.41 O ATOM 1216 CB ARG A 86 3.554 -6.499 -5.314 1.00 15.53 C ATOM 1217 CG ARG A 86 4.262 -7.852 -5.416 1.00 32.23 C ATOM 1218 CD ARG A 86 5.791 -7.772 -5.385 1.00 1.13 C ATOM 1219 NE ARG A 86 6.402 -9.106 -5.527 1.00 64.12 N ATOM 1220 CZ ARG A 86 6.425 -9.872 -6.626 1.00 75.41 C ATOM 1221 NH1 ARG A 86 5.878 -9.449 -7.767 1.00 2.55 N ATOM 1222 NH2 ARG A 86 6.978 -11.076 -6.594 1.00 24.34 N ATOM 0 H ARG A 86 1.473 -6.739 -3.451 1.00 34.01 H new ATOM 0 HA ARG A 86 4.329 -5.947 -3.382 1.00 42.42 H new ATOM 0 HB2 ARG A 86 2.578 -6.577 -5.793 1.00 15.53 H new ATOM 0 HB3 ARG A 86 4.127 -5.760 -5.875 1.00 15.53 H new ATOM 0 HG2 ARG A 86 3.927 -8.486 -4.595 1.00 32.23 H new ATOM 0 HG3 ARG A 86 3.955 -8.340 -6.341 1.00 32.23 H new ATOM 0 HD2 ARG A 86 6.139 -7.123 -6.189 1.00 1.13 H new ATOM 0 HD3 ARG A 86 6.114 -7.320 -4.447 1.00 1.13 H new ATOM 0 HE ARG A 86 6.857 -9.488 -4.698 1.00 64.12 H new ATOM 0 HH11 ARG A 86 5.435 -8.531 -7.811 1.00 2.55 H new ATOM 0 HH12 ARG A 86 5.903 -10.043 -8.596 1.00 2.55 H new ATOM 0 HH21 ARG A 86 7.390 -11.425 -5.729 1.00 24.34 H new ATOM 0 HH22 ARG A 86 6.992 -11.653 -7.435 1.00 24.34 H new ATOM 1233 N VAL A 87 3.393 -3.594 -3.367 1.00 42.42 N ATOM 1234 CA VAL A 87 2.894 -2.223 -3.414 1.00 62.10 C ATOM 1235 C VAL A 87 3.300 -1.572 -4.735 1.00 40.50 C ATOM 1236 O VAL A 87 4.379 -1.866 -5.259 1.00 31.15 O ATOM 1237 CB VAL A 87 3.374 -1.433 -2.174 1.00 33.12 C ATOM 1238 CG1 VAL A 87 4.750 -0.779 -2.205 1.00 14.13 C ATOM 1239 CG2 VAL A 87 2.381 -0.306 -1.898 1.00 50.23 C ATOM 0 H VAL A 87 4.288 -3.696 -2.889 1.00 42.42 H new ATOM 0 HA VAL A 87 1.805 -2.220 -3.377 1.00 62.10 H new ATOM 0 HB VAL A 87 3.442 -2.211 -1.414 1.00 33.12 H new ATOM 0 HG11 VAL A 87 4.931 -0.267 -1.260 1.00 14.13 H new ATOM 0 HG12 VAL A 87 5.513 -1.543 -2.355 1.00 14.13 H new ATOM 0 HG13 VAL A 87 4.792 -0.059 -3.022 1.00 14.13 H new ATOM 0 HG21 VAL A 87 2.707 0.260 -1.025 1.00 50.23 H new ATOM 0 HG22 VAL A 87 2.332 0.356 -2.763 1.00 50.23 H new ATOM 0 HG23 VAL A 87 1.394 -0.729 -1.709 1.00 50.23 H new ATOM 1249 N LYS A 88 2.484 -0.652 -5.251 1.00 71.23 N ATOM 1250 CA LYS A 88 2.889 0.299 -6.280 1.00 53.44 C ATOM 1251 C LYS A 88 2.098 1.590 -6.132 1.00 22.42 C ATOM 1252 O LYS A 88 1.278 1.683 -5.224 1.00 4.32 O ATOM 1253 CB LYS A 88 2.803 -0.322 -7.676 1.00 21.45 C ATOM 1254 CG LYS A 88 1.484 -0.945 -8.167 1.00 35.13 C ATOM 1255 CD LYS A 88 0.782 -0.022 -9.173 1.00 62.11 C ATOM 1256 CE LYS A 88 -0.147 -0.778 -10.120 1.00 50.30 C ATOM 1257 NZ LYS A 88 -0.571 0.087 -11.238 1.00 3.43 N ATOM 0 H LYS A 88 1.512 -0.547 -4.961 1.00 71.23 H new ATOM 0 HA LYS A 88 3.940 0.556 -6.145 1.00 53.44 H new ATOM 0 HB2 LYS A 88 3.081 0.452 -8.392 1.00 21.45 H new ATOM 0 HB3 LYS A 88 3.567 -1.097 -7.732 1.00 21.45 H new ATOM 0 HG2 LYS A 88 1.684 -1.910 -8.632 1.00 35.13 H new ATOM 0 HG3 LYS A 88 0.827 -1.130 -7.318 1.00 35.13 H new ATOM 0 HD2 LYS A 88 0.208 0.729 -8.631 1.00 62.11 H new ATOM 0 HD3 LYS A 88 1.533 0.511 -9.756 1.00 62.11 H new ATOM 0 HE2 LYS A 88 0.362 -1.660 -10.509 1.00 50.30 H new ATOM 0 HE3 LYS A 88 -1.022 -1.130 -9.574 1.00 50.30 H new ATOM 0 HZ1 LYS A 88 -1.202 -0.446 -11.870 1.00 3.43 H new ATOM 0 HZ2 LYS A 88 -1.076 0.916 -10.864 1.00 3.43 H new ATOM 0 HZ3 LYS A 88 0.265 0.402 -11.770 1.00 3.43 H new ATOM 1267 N VAL A 89 2.365 2.603 -6.946 1.00 75.43 N ATOM 1268 CA VAL A 89 1.662 3.876 -6.917 1.00 51.43 C ATOM 1269 C VAL A 89 0.559 3.784 -7.959 1.00 11.42 C ATOM 1270 O VAL A 89 0.681 3.023 -8.915 1.00 62.11 O ATOM 1271 CB VAL A 89 2.652 5.029 -7.197 1.00 63.54 C ATOM 1272 CG1 VAL A 89 2.019 6.406 -6.962 1.00 24.35 C ATOM 1273 CG2 VAL A 89 3.857 4.935 -6.255 1.00 4.31 C ATOM 0 H VAL A 89 3.092 2.560 -7.660 1.00 75.43 H new ATOM 0 HA VAL A 89 1.224 4.085 -5.941 1.00 51.43 H new ATOM 0 HB VAL A 89 2.946 4.930 -8.242 1.00 63.54 H new ATOM 0 HG11 VAL A 89 2.753 7.184 -7.172 1.00 24.35 H new ATOM 0 HG12 VAL A 89 1.161 6.529 -7.622 1.00 24.35 H new ATOM 0 HG13 VAL A 89 1.693 6.484 -5.925 1.00 24.35 H new ATOM 0 HG21 VAL A 89 4.546 5.753 -6.463 1.00 4.31 H new ATOM 0 HG22 VAL A 89 3.517 5.001 -5.222 1.00 4.31 H new ATOM 0 HG23 VAL A 89 4.366 3.984 -6.409 1.00 4.31 H new ATOM 1283 N ASP A 90 -0.513 4.545 -7.783 1.00 12.24 N ATOM 1284 CA ASP A 90 -1.385 4.878 -8.899 1.00 72.32 C ATOM 1285 C ASP A 90 -0.682 6.002 -9.661 1.00 12.23 C ATOM 1286 O ASP A 90 0.404 5.772 -10.239 1.00 12.02 O ATOM 1287 CB ASP A 90 -2.835 5.214 -8.455 1.00 50.33 C ATOM 1288 CG ASP A 90 -3.828 4.947 -9.603 1.00 62.52 C ATOM 1289 OD1 ASP A 90 -3.399 4.566 -10.724 1.00 31.55 O ATOM 1290 OD2 ASP A 90 -5.049 5.065 -9.361 1.00 24.21 O ATOM 0 H ASP A 90 -0.797 4.940 -6.886 1.00 12.24 H new ATOM 0 HA ASP A 90 -1.534 4.021 -9.556 1.00 72.32 H new ATOM 0 HB2 ASP A 90 -3.104 4.613 -7.587 1.00 50.33 H new ATOM 0 HB3 ASP A 90 -2.895 6.259 -8.150 1.00 50.33 H new