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 26 SER OG : rot -122:sc= 1.97 USER MOD Set 1.2: A 77 SER OG : rot 160:sc= 0.723 USER MOD Single : A 14 SER OG : rot 35:sc= 0.0677 USER MOD Single : A 16 ASN : amide:sc= -0.242 X(o=-0.24,f=-0.074) USER MOD Single : A 21 SER OG : rot 180:sc= -0.454 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HE2:sc=-0.00559 X(o=-0.0056,f=-0.18) USER MOD Single : A 36 MET CE :methyl -149:sc= -0.241 (180deg=-1.9) USER MOD Single : A 43 CYS SG : rot -45:sc= -0.0134 USER MOD Single : A 44 TYR OH : rot 180:sc=0.000249 USER MOD Single : A 48 TYR OH : rot 180:sc=-0.00156 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -104:sc= 1.15 (180deg=-1.03!) USER MOD Single : A 63 MET CE :methyl 154:sc= -0.494 (180deg=-1.25) USER MOD Single : A 64 THR OG1 : rot 83:sc= 1.22 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0.0011) USER MOD Single : A 73 THR OG1 : rot -107:sc= 0.937 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 HIS : no HD1:sc= -0.0676 X(o=-0.068,f=0) USER MOD Single : A 82 THR OG1 : rot -160:sc= -0.0363 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 -5.170 12.042 -6.646 1.00 12.42 N ATOM 180 CA SER A 14 -4.066 12.888 -6.206 1.00 22.33 C ATOM 181 C SER A 14 -2.806 12.018 -6.112 1.00 73.31 C ATOM 182 O SER A 14 -2.890 10.794 -6.226 1.00 2.31 O ATOM 183 CB SER A 14 -4.393 13.509 -4.836 1.00 30.24 C ATOM 184 OG SER A 14 -5.624 14.211 -4.802 1.00 12.11 O ATOM 0 HA SER A 14 -3.905 13.700 -6.915 1.00 22.33 H new ATOM 0 HB2 SER A 14 -4.416 12.718 -4.086 1.00 30.24 H new ATOM 0 HB3 SER A 14 -3.590 14.190 -4.556 1.00 30.24 H new ATOM 0 HG SER A 14 -6.273 13.761 -5.382 1.00 12.11 H new ATOM 189 N GLU A 15 -1.649 12.636 -5.875 1.00 51.11 N ATOM 190 CA GLU A 15 -0.329 12.014 -5.737 1.00 52.34 C ATOM 191 C GLU A 15 -0.145 11.259 -4.396 1.00 11.12 C ATOM 192 O GLU A 15 0.946 11.251 -3.816 1.00 34.12 O ATOM 193 CB GLU A 15 0.740 13.100 -5.958 1.00 10.43 C ATOM 194 CG GLU A 15 1.088 13.366 -7.436 1.00 10.22 C ATOM 195 CD GLU A 15 2.592 13.180 -7.677 1.00 2.14 C ATOM 196 OE1 GLU A 15 3.048 12.030 -7.872 1.00 41.21 O ATOM 197 OE2 GLU A 15 3.368 14.161 -7.590 1.00 25.51 O ATOM 0 H GLU A 15 -1.604 13.649 -5.767 1.00 51.11 H new ATOM 0 HA GLU A 15 -0.223 11.238 -6.495 1.00 52.34 H new ATOM 0 HB2 GLU A 15 0.393 14.030 -5.507 1.00 10.43 H new ATOM 0 HB3 GLU A 15 1.649 12.809 -5.431 1.00 10.43 H new ATOM 0 HG2 GLU A 15 0.525 12.687 -8.076 1.00 10.22 H new ATOM 0 HG3 GLU A 15 0.793 14.379 -7.708 1.00 10.22 H new ATOM 202 N ASN A 16 -1.202 10.680 -3.813 1.00 73.15 N ATOM 203 CA ASN A 16 -1.139 9.948 -2.537 1.00 61.43 C ATOM 204 C ASN A 16 -1.874 8.600 -2.657 1.00 72.21 C ATOM 205 O ASN A 16 -2.324 8.027 -1.663 1.00 44.41 O ATOM 206 CB ASN A 16 -1.623 10.782 -1.319 1.00 44.11 C ATOM 207 CG ASN A 16 -1.500 12.303 -1.422 1.00 50.31 C ATOM 208 OD1 ASN A 16 -2.446 13.031 -1.141 1.00 65.51 O ATOM 209 ND2 ASN A 16 -0.352 12.837 -1.810 1.00 25.23 N ATOM 0 H ASN A 16 -2.138 10.706 -4.218 1.00 73.15 H new ATOM 0 HA ASN A 16 -0.087 9.747 -2.334 1.00 61.43 H new ATOM 0 HB2 ASN A 16 -2.670 10.539 -1.137 1.00 44.11 H new ATOM 0 HB3 ASN A 16 -1.063 10.456 -0.442 1.00 44.11 H new ATOM 0 HD21 ASN A 16 -0.257 13.851 -1.874 1.00 25.23 H new ATOM 0 HD22 ASN A 16 0.437 12.235 -2.045 1.00 25.23 H new ATOM 215 N ARG A 17 -2.005 8.052 -3.870 1.00 33.44 N ATOM 216 CA ARG A 17 -2.733 6.804 -4.139 1.00 64.33 C ATOM 217 C ARG A 17 -1.766 5.694 -4.568 1.00 52.14 C ATOM 218 O ARG A 17 -0.855 5.946 -5.356 1.00 10.43 O ATOM 219 CB ARG A 17 -3.859 7.038 -5.168 1.00 42.24 C ATOM 220 CG ARG A 17 -4.957 5.965 -5.037 1.00 71.35 C ATOM 221 CD ARG A 17 -5.576 5.493 -6.363 1.00 45.41 C ATOM 222 NE ARG A 17 -7.014 5.777 -6.544 1.00 50.23 N ATOM 223 CZ ARG A 17 -8.038 5.311 -5.815 1.00 3.22 C ATOM 224 NH1 ARG A 17 -7.873 4.842 -4.578 1.00 1.12 N ATOM 225 NH2 ARG A 17 -9.257 5.325 -6.341 1.00 51.05 N ATOM 0 H ARG A 17 -1.601 8.470 -4.708 1.00 33.44 H new ATOM 0 HA ARG A 17 -3.211 6.470 -3.218 1.00 64.33 H new ATOM 0 HB2 ARG A 17 -4.292 8.027 -5.020 1.00 42.24 H new ATOM 0 HB3 ARG A 17 -3.445 7.019 -6.176 1.00 42.24 H new ATOM 0 HG2 ARG A 17 -4.537 5.100 -4.523 1.00 71.35 H new ATOM 0 HG3 ARG A 17 -5.752 6.358 -4.403 1.00 71.35 H new ATOM 0 HD2 ARG A 17 -5.028 5.958 -7.183 1.00 45.41 H new ATOM 0 HD3 ARG A 17 -5.425 4.417 -6.449 1.00 45.41 H new ATOM 0 HE ARG A 17 -7.256 6.401 -7.314 1.00 50.23 H new ATOM 0 HH11 ARG A 17 -6.944 4.830 -4.157 1.00 1.12 H new ATOM 0 HH12 ARG A 17 -8.676 4.495 -4.053 1.00 1.12 H new ATOM 0 HH21 ARG A 17 -9.401 5.686 -7.284 1.00 51.05 H new ATOM 0 HH22 ARG A 17 -10.049 4.975 -5.802 1.00 51.05 H new ATOM 236 N VAL A 18 -1.982 4.469 -4.083 1.00 33.10 N ATOM 237 CA VAL A 18 -1.186 3.273 -4.357 1.00 32.41 C ATOM 238 C VAL A 18 -2.127 2.071 -4.491 1.00 42.32 C ATOM 239 O VAL A 18 -3.256 2.088 -3.989 1.00 32.21 O ATOM 240 CB VAL A 18 -0.126 3.038 -3.245 1.00 72.34 C ATOM 241 CG1 VAL A 18 1.181 3.786 -3.518 1.00 54.42 C ATOM 242 CG2 VAL A 18 -0.616 3.425 -1.840 1.00 21.34 C ATOM 0 H VAL A 18 -2.761 4.276 -3.453 1.00 33.10 H new ATOM 0 HA VAL A 18 -0.640 3.408 -5.291 1.00 32.41 H new ATOM 0 HB VAL A 18 0.051 1.963 -3.269 1.00 72.34 H new ATOM 0 HG11 VAL A 18 1.888 3.589 -2.712 1.00 54.42 H new ATOM 0 HG12 VAL A 18 1.604 3.446 -4.463 1.00 54.42 H new ATOM 0 HG13 VAL A 18 0.983 4.856 -3.573 1.00 54.42 H new ATOM 0 HG21 VAL A 18 0.174 3.235 -1.114 1.00 21.34 H new ATOM 0 HG22 VAL A 18 -0.876 4.483 -1.824 1.00 21.34 H new ATOM 0 HG23 VAL A 18 -1.494 2.832 -1.585 1.00 21.34 H new ATOM 252 N VAL A 19 -1.650 1.007 -5.130 1.00 33.53 N ATOM 253 CA VAL A 19 -2.392 -0.174 -5.552 1.00 53.12 C ATOM 254 C VAL A 19 -1.548 -1.395 -5.107 1.00 13.11 C ATOM 255 O VAL A 19 -0.320 -1.379 -5.235 1.00 50.22 O ATOM 256 CB VAL A 19 -2.504 -0.080 -7.094 1.00 14.42 C ATOM 257 CG1 VAL A 19 -3.191 -1.280 -7.751 1.00 11.30 C ATOM 258 CG2 VAL A 19 -3.194 1.223 -7.545 1.00 21.10 C ATOM 0 H VAL A 19 -0.664 0.944 -5.384 1.00 33.53 H new ATOM 0 HA VAL A 19 -3.392 -0.259 -5.126 1.00 53.12 H new ATOM 0 HB VAL A 19 -1.470 -0.081 -7.438 1.00 14.42 H new ATOM 0 HG11 VAL A 19 -3.227 -1.132 -8.830 1.00 11.30 H new ATOM 0 HG12 VAL A 19 -2.630 -2.188 -7.527 1.00 11.30 H new ATOM 0 HG13 VAL A 19 -4.205 -1.376 -7.364 1.00 11.30 H new ATOM 0 HG21 VAL A 19 -3.251 1.247 -8.633 1.00 21.10 H new ATOM 0 HG22 VAL A 19 -4.200 1.265 -7.128 1.00 21.10 H new ATOM 0 HG23 VAL A 19 -2.619 2.080 -7.193 1.00 21.10 H new ATOM 268 N VAL A 20 -2.175 -2.470 -4.623 1.00 41.23 N ATOM 269 CA VAL A 20 -1.536 -3.715 -4.204 1.00 4.02 C ATOM 270 C VAL A 20 -1.791 -4.780 -5.285 1.00 22.20 C ATOM 271 O VAL A 20 -2.876 -4.816 -5.869 1.00 31.10 O ATOM 272 CB VAL A 20 -2.114 -4.127 -2.829 1.00 31.22 C ATOM 273 CG1 VAL A 20 -1.376 -5.333 -2.240 1.00 70.44 C ATOM 274 CG2 VAL A 20 -2.026 -3.008 -1.786 1.00 31.13 C ATOM 0 H VAL A 20 -3.188 -2.495 -4.508 1.00 41.23 H new ATOM 0 HA VAL A 20 -0.458 -3.598 -4.093 1.00 4.02 H new ATOM 0 HB VAL A 20 -3.158 -4.366 -3.031 1.00 31.22 H new ATOM 0 HG11 VAL A 20 -1.812 -5.591 -1.275 1.00 70.44 H new ATOM 0 HG12 VAL A 20 -1.467 -6.182 -2.918 1.00 70.44 H new ATOM 0 HG13 VAL A 20 -0.323 -5.086 -2.108 1.00 70.44 H new ATOM 0 HG21 VAL A 20 -2.447 -3.356 -0.843 1.00 31.13 H new ATOM 0 HG22 VAL A 20 -0.982 -2.730 -1.638 1.00 31.13 H new ATOM 0 HG23 VAL A 20 -2.586 -2.141 -2.135 1.00 31.13 H new ATOM 284 N SER A 21 -0.844 -5.694 -5.540 1.00 62.12 N ATOM 285 CA SER A 21 -1.026 -6.821 -6.457 1.00 72.23 C ATOM 286 C SER A 21 -0.551 -8.102 -5.778 1.00 32.41 C ATOM 287 O SER A 21 0.258 -8.038 -4.854 1.00 74.42 O ATOM 288 CB SER A 21 -0.211 -6.604 -7.737 1.00 31.10 C ATOM 289 OG SER A 21 -0.213 -5.253 -8.156 1.00 71.53 O ATOM 0 H SER A 21 0.080 -5.668 -5.109 1.00 62.12 H new ATOM 0 HA SER A 21 -2.082 -6.899 -6.715 1.00 72.23 H new ATOM 0 HB2 SER A 21 0.816 -6.928 -7.570 1.00 31.10 H new ATOM 0 HB3 SER A 21 -0.617 -7.229 -8.533 1.00 31.10 H new ATOM 0 HG SER A 21 0.320 -5.163 -8.974 1.00 71.53 H new ATOM 294 N GLY A 22 -0.985 -9.261 -6.270 1.00 61.52 N ATOM 295 CA GLY A 22 -0.596 -10.575 -5.767 1.00 54.12 C ATOM 296 C GLY A 22 -1.519 -11.118 -4.680 1.00 73.43 C ATOM 297 O GLY A 22 -1.202 -12.137 -4.070 1.00 1.52 O ATOM 0 H GLY A 22 -1.637 -9.312 -7.053 1.00 61.52 H new ATOM 0 HA2 GLY A 22 -0.575 -11.280 -6.598 1.00 54.12 H new ATOM 0 HA3 GLY A 22 0.419 -10.517 -5.373 1.00 54.12 H new ATOM 301 N LEU A 23 -2.616 -10.417 -4.391 1.00 22.23 N ATOM 302 CA LEU A 23 -3.428 -10.621 -3.192 1.00 65.45 C ATOM 303 C LEU A 23 -4.092 -12.007 -3.166 1.00 31.10 C ATOM 304 O LEU A 23 -4.377 -12.558 -4.231 1.00 44.31 O ATOM 305 CB LEU A 23 -4.461 -9.492 -3.102 1.00 31.34 C ATOM 306 CG LEU A 23 -3.798 -8.228 -2.519 1.00 64.21 C ATOM 307 CD1 LEU A 23 -4.416 -6.963 -3.116 1.00 31.30 C ATOM 308 CD2 LEU A 23 -3.871 -8.238 -0.988 1.00 50.43 C ATOM 0 H LEU A 23 -2.972 -9.677 -4.996 1.00 22.23 H new ATOM 0 HA LEU A 23 -2.780 -10.591 -2.316 1.00 65.45 H new ATOM 0 HB2 LEU A 23 -4.868 -9.278 -4.090 1.00 31.34 H new ATOM 0 HB3 LEU A 23 -5.296 -9.799 -2.473 1.00 31.34 H new ATOM 0 HG LEU A 23 -2.743 -8.229 -2.794 1.00 64.21 H new ATOM 0 HD11 LEU A 23 -3.932 -6.085 -2.689 1.00 31.30 H new ATOM 0 HD12 LEU A 23 -4.276 -6.965 -4.197 1.00 31.30 H new ATOM 0 HD13 LEU A 23 -5.482 -6.936 -2.888 1.00 31.30 H new ATOM 0 HD21 LEU A 23 -3.398 -7.338 -0.595 1.00 50.43 H new ATOM 0 HD22 LEU A 23 -4.914 -8.266 -0.674 1.00 50.43 H new ATOM 0 HD23 LEU A 23 -3.353 -9.117 -0.605 1.00 50.43 H new ATOM 319 N PRO A 24 -4.359 -12.568 -1.974 1.00 4.03 N ATOM 320 CA PRO A 24 -5.181 -13.758 -1.827 1.00 33.51 C ATOM 321 C PRO A 24 -6.671 -13.412 -1.990 1.00 33.50 C ATOM 322 O PRO A 24 -7.061 -12.261 -1.778 1.00 22.40 O ATOM 323 CB PRO A 24 -4.897 -14.271 -0.413 1.00 50.12 C ATOM 324 CG PRO A 24 -4.423 -13.057 0.375 1.00 14.01 C ATOM 325 CD PRO A 24 -4.007 -12.035 -0.668 1.00 10.10 C ATOM 0 HA PRO A 24 -4.951 -14.507 -2.585 1.00 33.51 H new ATOM 0 HB2 PRO A 24 -5.792 -14.704 0.034 1.00 50.12 H new ATOM 0 HB3 PRO A 24 -4.137 -15.052 -0.425 1.00 50.12 H new ATOM 0 HG2 PRO A 24 -5.217 -12.667 1.011 1.00 14.01 H new ATOM 0 HG3 PRO A 24 -3.589 -13.314 1.028 1.00 14.01 H new ATOM 0 HD2 PRO A 24 -4.511 -11.084 -0.494 1.00 10.10 H new ATOM 0 HD3 PRO A 24 -2.936 -11.843 -0.609 1.00 10.10 H new ATOM 330 N PRO A 25 -7.535 -14.405 -2.265 1.00 43.23 N ATOM 331 CA PRO A 25 -8.976 -14.207 -2.380 1.00 30.52 C ATOM 332 C PRO A 25 -9.577 -13.842 -1.025 1.00 22.14 C ATOM 333 O PRO A 25 -10.436 -12.971 -0.922 1.00 43.44 O ATOM 334 CB PRO A 25 -9.534 -15.544 -2.875 1.00 12.14 C ATOM 335 CG PRO A 25 -8.502 -16.580 -2.428 1.00 50.15 C ATOM 336 CD PRO A 25 -7.188 -15.805 -2.427 1.00 4.41 C ATOM 0 HA PRO A 25 -9.219 -13.392 -3.061 1.00 30.52 H new ATOM 0 HB2 PRO A 25 -10.514 -15.749 -2.444 1.00 12.14 H new ATOM 0 HB3 PRO A 25 -9.655 -15.547 -3.958 1.00 12.14 H new ATOM 0 HG2 PRO A 25 -8.734 -16.976 -1.439 1.00 50.15 H new ATOM 0 HG3 PRO A 25 -8.466 -17.429 -3.111 1.00 50.15 H new ATOM 0 HD2 PRO A 25 -6.541 -16.140 -1.617 1.00 4.41 H new ATOM 0 HD3 PRO A 25 -6.643 -15.964 -3.357 1.00 4.41 H new ATOM 341 N SER A 26 -9.081 -14.483 0.026 1.00 25.14 N ATOM 342 CA SER A 26 -9.427 -14.264 1.413 1.00 12.32 C ATOM 343 C SER A 26 -8.967 -12.881 1.920 1.00 24.52 C ATOM 344 O SER A 26 -9.189 -12.548 3.087 1.00 12.13 O ATOM 345 CB SER A 26 -8.804 -15.440 2.171 1.00 64.33 C ATOM 346 OG SER A 26 -7.405 -15.494 1.925 1.00 74.43 O ATOM 0 H SER A 26 -8.381 -15.217 -0.082 1.00 25.14 H new ATOM 0 HA SER A 26 -10.506 -14.238 1.568 1.00 12.32 H new ATOM 0 HB2 SER A 26 -8.989 -15.333 3.240 1.00 64.33 H new ATOM 0 HB3 SER A 26 -9.272 -16.373 1.858 1.00 64.33 H new ATOM 0 HG SER A 26 -7.175 -16.363 1.534 1.00 74.43 H new ATOM 351 N GLY A 27 -8.323 -12.071 1.070 1.00 50.44 N ATOM 352 CA GLY A 27 -7.928 -10.703 1.330 1.00 4.03 C ATOM 353 C GLY A 27 -8.965 -9.756 0.741 1.00 24.53 C ATOM 354 O GLY A 27 -9.220 -9.769 -0.463 1.00 5.22 O ATOM 0 H GLY A 27 -8.055 -12.380 0.136 1.00 50.44 H new ATOM 0 HA2 GLY A 27 -7.836 -10.537 2.403 1.00 4.03 H new ATOM 0 HA3 GLY A 27 -6.949 -10.506 0.892 1.00 4.03 H new ATOM 358 N SER A 28 -9.555 -8.920 1.585 1.00 12.41 N ATOM 359 CA SER A 28 -10.429 -7.831 1.197 1.00 52.25 C ATOM 360 C SER A 28 -10.159 -6.644 2.115 1.00 31.42 C ATOM 361 O SER A 28 -9.238 -6.683 2.927 1.00 12.44 O ATOM 362 CB SER A 28 -11.884 -8.302 1.280 1.00 51.01 C ATOM 363 OG SER A 28 -12.615 -8.007 0.093 1.00 71.21 O ATOM 0 H SER A 28 -9.431 -8.988 2.595 1.00 12.41 H new ATOM 0 HA SER A 28 -10.240 -7.519 0.170 1.00 52.25 H new ATOM 0 HB2 SER A 28 -11.906 -9.377 1.460 1.00 51.01 H new ATOM 0 HB3 SER A 28 -12.370 -7.826 2.132 1.00 51.01 H new ATOM 0 HG SER A 28 -13.537 -8.326 0.189 1.00 71.21 H new ATOM 368 N TRP A 29 -10.890 -5.547 1.901 1.00 1.32 N ATOM 369 CA TRP A 29 -10.455 -4.234 2.352 1.00 50.32 C ATOM 370 C TRP A 29 -10.321 -4.168 3.861 1.00 63.33 C ATOM 371 O TRP A 29 -9.470 -3.429 4.333 1.00 13.23 O ATOM 372 CB TRP A 29 -11.384 -3.139 1.838 1.00 23.31 C ATOM 373 CG TRP A 29 -12.791 -3.246 2.289 1.00 71.44 C ATOM 374 CD1 TRP A 29 -13.801 -3.720 1.541 1.00 65.55 C ATOM 375 CD2 TRP A 29 -13.355 -2.904 3.587 1.00 70.35 C ATOM 376 NE1 TRP A 29 -14.916 -3.855 2.341 1.00 65.52 N ATOM 377 CE2 TRP A 29 -14.708 -3.342 3.605 1.00 10.44 C ATOM 378 CE3 TRP A 29 -12.847 -2.296 4.753 1.00 23.11 C ATOM 379 CZ2 TRP A 29 -15.520 -3.203 4.739 1.00 25.30 C ATOM 380 CZ3 TRP A 29 -13.644 -2.178 5.906 1.00 3.21 C ATOM 381 CH2 TRP A 29 -14.976 -2.631 5.899 1.00 2.43 C ATOM 0 H TRP A 29 -11.787 -5.548 1.416 1.00 1.32 H new ATOM 0 HA TRP A 29 -9.464 -4.064 1.931 1.00 50.32 H new ATOM 0 HB2 TRP A 29 -10.990 -2.173 2.153 1.00 23.31 H new ATOM 0 HB3 TRP A 29 -11.366 -3.151 0.748 1.00 23.31 H new ATOM 0 HD1 TRP A 29 -13.749 -3.956 0.488 1.00 65.55 H new ATOM 0 HE1 TRP A 29 -15.790 -4.283 2.035 1.00 65.52 H new ATOM 0 HE3 TRP A 29 -11.836 -1.917 4.761 1.00 23.11 H new ATOM 0 HZ2 TRP A 29 -16.549 -3.531 4.720 1.00 25.30 H new ATOM 0 HZ3 TRP A 29 -13.231 -1.737 6.801 1.00 3.21 H new ATOM 0 HH2 TRP A 29 -15.581 -2.538 6.789 1.00 2.43 H new ATOM 391 N GLN A 30 -11.114 -4.954 4.589 1.00 13.34 N ATOM 392 CA GLN A 30 -11.072 -5.022 6.034 1.00 45.24 C ATOM 393 C GLN A 30 -9.658 -5.444 6.442 1.00 22.42 C ATOM 394 O GLN A 30 -8.920 -4.629 7.003 1.00 53.25 O ATOM 395 CB GLN A 30 -12.209 -5.943 6.514 1.00 21.54 C ATOM 396 CG GLN A 30 -12.838 -5.441 7.815 1.00 31.33 C ATOM 397 CD GLN A 30 -14.094 -6.221 8.187 1.00 30.22 C ATOM 398 OE1 GLN A 30 -14.116 -6.974 9.150 1.00 32.44 O ATOM 399 NE2 GLN A 30 -15.175 -6.061 7.434 1.00 63.51 N ATOM 0 H GLN A 30 -11.814 -5.570 4.175 1.00 13.34 H new ATOM 0 HA GLN A 30 -11.253 -4.064 6.521 1.00 45.24 H new ATOM 0 HB2 GLN A 30 -12.975 -6.007 5.741 1.00 21.54 H new ATOM 0 HB3 GLN A 30 -11.822 -6.951 6.663 1.00 21.54 H new ATOM 0 HG2 GLN A 30 -12.110 -5.521 8.623 1.00 31.33 H new ATOM 0 HG3 GLN A 30 -13.086 -4.384 7.713 1.00 31.33 H new ATOM 0 HE21 GLN A 30 -15.149 -5.431 6.632 1.00 63.51 H new ATOM 0 HE22 GLN A 30 -16.032 -6.568 7.657 1.00 63.51 H new ATOM 406 N ASP A 31 -9.238 -6.647 6.027 1.00 41.12 N ATOM 407 CA ASP A 31 -7.896 -7.169 6.285 1.00 14.01 C ATOM 408 C ASP A 31 -6.845 -6.176 5.779 1.00 22.50 C ATOM 409 O ASP A 31 -5.917 -5.837 6.507 1.00 3.11 O ATOM 410 CB ASP A 31 -7.683 -8.536 5.605 1.00 32.40 C ATOM 411 CG ASP A 31 -8.143 -9.726 6.443 1.00 73.43 C ATOM 412 OD1 ASP A 31 -7.357 -10.213 7.286 1.00 41.30 O ATOM 413 OD2 ASP A 31 -9.288 -10.179 6.218 1.00 4.32 O ATOM 0 H ASP A 31 -9.829 -7.289 5.498 1.00 41.12 H new ATOM 0 HA ASP A 31 -7.790 -7.303 7.362 1.00 14.01 H new ATOM 0 HB2 ASP A 31 -8.218 -8.545 4.656 1.00 32.40 H new ATOM 0 HB3 ASP A 31 -6.624 -8.655 5.375 1.00 32.40 H new ATOM 417 N LEU A 32 -7.007 -5.670 4.554 1.00 63.23 N ATOM 418 CA LEU A 32 -6.077 -4.777 3.864 1.00 64.21 C ATOM 419 C LEU A 32 -5.827 -3.491 4.669 1.00 43.05 C ATOM 420 O LEU A 32 -4.678 -3.071 4.794 1.00 43.34 O ATOM 421 CB LEU A 32 -6.622 -4.492 2.444 1.00 43.33 C ATOM 422 CG LEU A 32 -5.636 -4.187 1.293 1.00 1.14 C ATOM 423 CD1 LEU A 32 -4.739 -2.985 1.560 1.00 42.43 C ATOM 424 CD2 LEU A 32 -4.755 -5.369 0.905 1.00 61.41 C ATOM 0 H LEU A 32 -7.830 -5.883 3.991 1.00 63.23 H new ATOM 0 HA LEU A 32 -5.104 -5.260 3.772 1.00 64.21 H new ATOM 0 HB2 LEU A 32 -7.216 -5.355 2.144 1.00 43.33 H new ATOM 0 HB3 LEU A 32 -7.305 -3.646 2.521 1.00 43.33 H new ATOM 0 HG LEU A 32 -6.299 -3.957 0.459 1.00 1.14 H new ATOM 0 HD11 LEU A 32 -4.074 -2.831 0.710 1.00 42.43 H new ATOM 0 HD12 LEU A 32 -5.354 -2.097 1.705 1.00 42.43 H new ATOM 0 HD13 LEU A 32 -4.146 -3.166 2.457 1.00 42.43 H new ATOM 0 HD21 LEU A 32 -4.091 -5.076 0.092 1.00 61.41 H new ATOM 0 HD22 LEU A 32 -4.161 -5.678 1.765 1.00 61.41 H new ATOM 0 HD23 LEU A 32 -5.382 -6.199 0.581 1.00 61.41 H new ATOM 435 N LYS A 33 -6.866 -2.853 5.214 1.00 25.20 N ATOM 436 CA LYS A 33 -6.760 -1.612 5.992 1.00 51.44 C ATOM 437 C LYS A 33 -6.074 -1.860 7.335 1.00 64.43 C ATOM 438 O LYS A 33 -5.367 -0.988 7.849 1.00 45.40 O ATOM 439 CB LYS A 33 -8.168 -1.017 6.160 1.00 41.05 C ATOM 440 CG LYS A 33 -8.173 0.516 6.196 1.00 64.35 C ATOM 441 CD LYS A 33 -9.626 1.005 6.080 1.00 14.42 C ATOM 442 CE LYS A 33 -9.781 2.522 6.236 1.00 72.12 C ATOM 443 NZ LYS A 33 -9.998 2.935 7.637 1.00 1.41 N ATOM 0 H LYS A 33 -7.825 -3.190 5.126 1.00 25.20 H new ATOM 0 HA LYS A 33 -6.136 -0.893 5.461 1.00 51.44 H new ATOM 0 HB2 LYS A 33 -8.800 -1.357 5.340 1.00 41.05 H new ATOM 0 HB3 LYS A 33 -8.609 -1.398 7.081 1.00 41.05 H new ATOM 0 HG2 LYS A 33 -7.726 0.874 7.124 1.00 64.35 H new ATOM 0 HG3 LYS A 33 -7.573 0.916 5.378 1.00 64.35 H new ATOM 0 HD2 LYS A 33 -10.024 0.706 5.110 1.00 14.42 H new ATOM 0 HD3 LYS A 33 -10.229 0.507 6.839 1.00 14.42 H new ATOM 0 HE2 LYS A 33 -8.888 3.015 5.851 1.00 72.12 H new ATOM 0 HE3 LYS A 33 -10.620 2.861 5.628 1.00 72.12 H new ATOM 0 HZ1 LYS A 33 -10.096 3.969 7.683 1.00 1.41 H new ATOM 0 HZ2 LYS A 33 -10.864 2.489 8.000 1.00 1.41 H new ATOM 0 HZ3 LYS A 33 -9.187 2.638 8.216 1.00 1.41 H new ATOM 453 N ASP A 34 -6.242 -3.067 7.874 1.00 14.42 N ATOM 454 CA ASP A 34 -5.685 -3.486 9.156 1.00 22.42 C ATOM 455 C ASP A 34 -4.315 -4.169 9.015 1.00 32.22 C ATOM 456 O ASP A 34 -3.709 -4.548 10.024 1.00 11.03 O ATOM 457 CB ASP A 34 -6.711 -4.361 9.902 1.00 25.41 C ATOM 458 CG ASP A 34 -7.601 -3.544 10.849 1.00 4.05 C ATOM 459 OD1 ASP A 34 -7.128 -2.528 11.404 1.00 53.33 O ATOM 460 OD2 ASP A 34 -8.821 -3.830 10.952 1.00 30.42 O ATOM 0 H ASP A 34 -6.785 -3.800 7.417 1.00 14.42 H new ATOM 0 HA ASP A 34 -5.493 -2.595 9.754 1.00 22.42 H new ATOM 0 HB2 ASP A 34 -7.338 -4.879 9.176 1.00 25.41 H new ATOM 0 HB3 ASP A 34 -6.185 -5.126 10.473 1.00 25.41 H new ATOM 464 N HIS A 35 -3.791 -4.273 7.788 1.00 21.22 N ATOM 465 CA HIS A 35 -2.485 -4.853 7.463 1.00 54.41 C ATOM 466 C HIS A 35 -1.566 -3.853 6.742 1.00 63.43 C ATOM 467 O HIS A 35 -0.465 -3.570 7.222 1.00 33.51 O ATOM 468 CB HIS A 35 -2.663 -6.154 6.665 1.00 4.01 C ATOM 469 CG HIS A 35 -1.457 -7.059 6.734 1.00 23.32 C ATOM 470 ND1 HIS A 35 -0.325 -6.975 5.958 1.00 63.54 N ATOM 471 CD2 HIS A 35 -1.264 -8.084 7.624 1.00 30.44 C ATOM 472 CE1 HIS A 35 0.534 -7.921 6.365 1.00 4.15 C ATOM 473 NE2 HIS A 35 0.020 -8.604 7.401 1.00 64.33 N ATOM 0 H HIS A 35 -4.287 -3.941 6.961 1.00 21.22 H new ATOM 0 HA HIS A 35 -1.985 -5.097 8.400 1.00 54.41 H new ATOM 0 HB2 HIS A 35 -3.534 -6.689 7.043 1.00 4.01 H new ATOM 0 HB3 HIS A 35 -2.867 -5.909 5.623 1.00 4.01 H new ATOM 0 HD1 HIS A 35 -0.166 -6.308 5.203 1.00 63.54 H new ATOM 0 HD2 HIS A 35 -1.972 -8.429 8.363 1.00 30.44 H new ATOM 0 HE1 HIS A 35 1.501 -8.107 5.923 1.00 4.15 H new ATOM 480 N MET A 36 -1.982 -3.278 5.604 1.00 3.45 N ATOM 481 CA MET A 36 -1.258 -2.166 4.980 1.00 62.20 C ATOM 482 C MET A 36 -1.545 -0.912 5.808 1.00 63.44 C ATOM 483 O MET A 36 -2.399 -0.095 5.461 1.00 22.31 O ATOM 484 CB MET A 36 -1.611 -2.000 3.490 1.00 5.02 C ATOM 485 CG MET A 36 -0.789 -0.914 2.791 1.00 63.34 C ATOM 486 SD MET A 36 -0.897 -1.037 0.986 1.00 12.13 S ATOM 487 CE MET A 36 0.464 0.043 0.497 1.00 74.50 C ATOM 0 H MET A 36 -2.819 -3.567 5.098 1.00 3.45 H new ATOM 0 HA MET A 36 -0.186 -2.365 4.981 1.00 62.20 H new ATOM 0 HB2 MET A 36 -1.455 -2.950 2.979 1.00 5.02 H new ATOM 0 HB3 MET A 36 -2.670 -1.759 3.399 1.00 5.02 H new ATOM 0 HG2 MET A 36 -1.140 0.068 3.109 1.00 63.34 H new ATOM 0 HG3 MET A 36 0.254 -0.994 3.098 1.00 63.34 H new ATOM 0 HE1 MET A 36 0.230 0.514 -0.458 1.00 74.50 H new ATOM 0 HE2 MET A 36 0.609 0.812 1.256 1.00 74.50 H new ATOM 0 HE3 MET A 36 1.377 -0.544 0.397 1.00 74.50 H new ATOM 495 N ARG A 37 -0.835 -0.791 6.927 1.00 45.13 N ATOM 496 CA ARG A 37 -0.816 0.363 7.821 1.00 5.42 C ATOM 497 C ARG A 37 0.578 0.610 8.404 1.00 54.23 C ATOM 498 O ARG A 37 0.784 1.631 9.056 1.00 22.31 O ATOM 499 CB ARG A 37 -1.853 0.137 8.925 1.00 71.20 C ATOM 500 CG ARG A 37 -1.459 -1.010 9.873 1.00 61.40 C ATOM 501 CD ARG A 37 -2.675 -1.651 10.535 1.00 54.34 C ATOM 502 NE ARG A 37 -3.187 -0.879 11.668 1.00 11.32 N ATOM 503 CZ ARG A 37 -4.019 0.166 11.661 1.00 61.34 C ATOM 504 NH1 ARG A 37 -4.597 0.589 10.542 1.00 30.15 N ATOM 505 NH2 ARG A 37 -4.264 0.780 12.807 1.00 41.40 N ATOM 0 H ARG A 37 -0.223 -1.539 7.252 1.00 45.13 H new ATOM 0 HA ARG A 37 -1.070 1.260 7.256 1.00 5.42 H new ATOM 0 HB2 ARG A 37 -1.974 1.055 9.500 1.00 71.20 H new ATOM 0 HB3 ARG A 37 -2.819 -0.085 8.472 1.00 71.20 H new ATOM 0 HG2 ARG A 37 -0.909 -1.768 9.315 1.00 61.40 H new ATOM 0 HG3 ARG A 37 -0.787 -0.629 10.642 1.00 61.40 H new ATOM 0 HD2 ARG A 37 -3.466 -1.765 9.794 1.00 54.34 H new ATOM 0 HD3 ARG A 37 -2.410 -2.652 10.875 1.00 54.34 H new ATOM 0 HE ARG A 37 -2.865 -1.180 12.588 1.00 11.32 H new ATOM 0 HH11 ARG A 37 -4.409 0.113 9.660 1.00 30.15 H new ATOM 0 HH12 ARG A 37 -5.228 1.390 10.565 1.00 30.15 H new ATOM 0 HH21 ARG A 37 -3.822 0.453 13.666 1.00 41.40 H new ATOM 0 HH22 ARG A 37 -4.895 1.581 12.832 1.00 41.40 H new ATOM 516 N GLU A 38 1.537 -0.298 8.179 1.00 63.50 N ATOM 517 CA GLU A 38 2.898 -0.168 8.694 1.00 54.10 C ATOM 518 C GLU A 38 3.700 0.903 7.932 1.00 31.41 C ATOM 519 O GLU A 38 4.870 1.111 8.240 1.00 24.41 O ATOM 520 CB GLU A 38 3.652 -1.517 8.618 1.00 21.34 C ATOM 521 CG GLU A 38 4.513 -1.763 9.876 1.00 72.14 C ATOM 522 CD GLU A 38 5.742 -2.675 9.689 1.00 70.12 C ATOM 523 OE1 GLU A 38 6.111 -3.068 8.550 1.00 70.54 O ATOM 524 OE2 GLU A 38 6.441 -2.940 10.693 1.00 54.23 O ATOM 0 H GLU A 38 1.385 -1.145 7.632 1.00 63.50 H new ATOM 0 HA GLU A 38 2.809 0.140 9.736 1.00 54.10 H new ATOM 0 HB2 GLU A 38 2.934 -2.329 8.504 1.00 21.34 H new ATOM 0 HB3 GLU A 38 4.289 -1.528 7.733 1.00 21.34 H new ATOM 0 HG2 GLU A 38 4.855 -0.799 10.251 1.00 72.14 H new ATOM 0 HG3 GLU A 38 3.877 -2.198 10.647 1.00 72.14 H new ATOM 529 N ALA A 39 3.135 1.529 6.893 1.00 42.20 N ATOM 530 CA ALA A 39 3.806 2.577 6.131 1.00 61.42 C ATOM 531 C ALA A 39 3.375 3.983 6.546 1.00 4.41 C ATOM 532 O ALA A 39 3.862 4.949 5.957 1.00 51.30 O ATOM 533 CB ALA A 39 3.590 2.355 4.629 1.00 45.04 C ATOM 0 H ALA A 39 2.194 1.318 6.559 1.00 42.20 H new ATOM 0 HA ALA A 39 4.871 2.508 6.355 1.00 61.42 H new ATOM 0 HB1 ALA A 39 4.094 3.142 4.069 1.00 45.04 H new ATOM 0 HB2 ALA A 39 3.999 1.386 4.342 1.00 45.04 H new ATOM 0 HB3 ALA A 39 2.523 2.379 4.407 1.00 45.04 H new ATOM 539 N GLY A 40 2.464 4.100 7.513 1.00 45.43 N ATOM 540 CA GLY A 40 1.883 5.361 7.921 1.00 22.21 C ATOM 541 C GLY A 40 0.382 5.363 7.664 1.00 50.14 C ATOM 542 O GLY A 40 -0.259 4.306 7.653 1.00 43.12 O ATOM 0 H GLY A 40 2.109 3.301 8.039 1.00 45.43 H new ATOM 0 HA2 GLY A 40 2.077 5.532 8.980 1.00 22.21 H new ATOM 0 HA3 GLY A 40 2.353 6.179 7.374 1.00 22.21 H new ATOM 546 N ASP A 41 -0.186 6.557 7.528 1.00 24.51 N ATOM 547 CA ASP A 41 -1.621 6.771 7.627 1.00 13.25 C ATOM 548 C ASP A 41 -2.304 6.447 6.310 1.00 25.45 C ATOM 549 O ASP A 41 -2.123 7.120 5.288 1.00 24.14 O ATOM 550 CB ASP A 41 -1.971 8.185 8.105 1.00 10.31 C ATOM 551 CG ASP A 41 -2.281 8.197 9.597 1.00 34.15 C ATOM 552 OD1 ASP A 41 -1.390 7.815 10.400 1.00 23.23 O ATOM 553 OD2 ASP A 41 -3.429 8.522 9.968 1.00 53.43 O ATOM 0 H ASP A 41 0.344 7.409 7.344 1.00 24.51 H new ATOM 0 HA ASP A 41 -1.997 6.086 8.387 1.00 13.25 H new ATOM 0 HB2 ASP A 41 -1.140 8.859 7.897 1.00 10.31 H new ATOM 0 HB3 ASP A 41 -2.831 8.558 7.548 1.00 10.31 H new ATOM 557 N VAL A 42 -3.137 5.411 6.356 1.00 32.11 N ATOM 558 CA VAL A 42 -4.028 5.040 5.280 1.00 63.12 C ATOM 559 C VAL A 42 -5.428 5.532 5.653 1.00 45.00 C ATOM 560 O VAL A 42 -5.769 5.663 6.836 1.00 73.20 O ATOM 561 CB VAL A 42 -3.908 3.522 5.056 1.00 64.53 C ATOM 562 CG1 VAL A 42 -4.855 3.055 3.951 1.00 10.30 C ATOM 563 CG2 VAL A 42 -2.460 3.162 4.677 1.00 11.05 C ATOM 0 H VAL A 42 -3.207 4.796 7.167 1.00 32.11 H new ATOM 0 HA VAL A 42 -3.778 5.502 4.325 1.00 63.12 H new ATOM 0 HB VAL A 42 -4.182 3.019 5.983 1.00 64.53 H new ATOM 0 HG11 VAL A 42 -4.750 1.979 3.813 1.00 10.30 H new ATOM 0 HG12 VAL A 42 -5.883 3.287 4.231 1.00 10.30 H new ATOM 0 HG13 VAL A 42 -4.608 3.566 3.020 1.00 10.30 H new ATOM 0 HG21 VAL A 42 -2.382 2.086 4.520 1.00 11.05 H new ATOM 0 HG22 VAL A 42 -2.183 3.684 3.761 1.00 11.05 H new ATOM 0 HG23 VAL A 42 -1.788 3.461 5.482 1.00 11.05 H new ATOM 573 N CYS A 43 -6.243 5.831 4.640 1.00 62.24 N ATOM 574 CA CYS A 43 -7.584 6.374 4.825 1.00 4.23 C ATOM 575 C CYS A 43 -8.654 5.633 3.999 1.00 61.45 C ATOM 576 O CYS A 43 -9.826 6.013 4.057 1.00 4.41 O ATOM 577 CB CYS A 43 -7.523 7.877 4.512 1.00 74.52 C ATOM 578 SG CYS A 43 -8.891 8.743 5.328 1.00 43.34 S ATOM 0 H CYS A 43 -5.986 5.701 3.661 1.00 62.24 H new ATOM 0 HA CYS A 43 -7.900 6.225 5.858 1.00 4.23 H new ATOM 0 HB2 CYS A 43 -6.571 8.288 4.848 1.00 74.52 H new ATOM 0 HB3 CYS A 43 -7.575 8.034 3.435 1.00 74.52 H new ATOM 0 HG CYS A 43 -9.992 8.074 5.156 1.00 43.34 H new ATOM 583 N TYR A 44 -8.285 4.597 3.238 1.00 45.23 N ATOM 584 CA TYR A 44 -9.119 3.936 2.231 1.00 13.02 C ATOM 585 C TYR A 44 -8.504 2.572 1.943 1.00 13.24 C ATOM 586 O TYR A 44 -7.276 2.483 1.877 1.00 1.01 O ATOM 587 CB TYR A 44 -9.008 4.790 0.964 1.00 13.30 C ATOM 588 CG TYR A 44 -9.603 4.307 -0.349 1.00 51.45 C ATOM 589 CD1 TYR A 44 -8.970 3.292 -1.093 1.00 24.51 C ATOM 590 CD2 TYR A 44 -10.693 4.991 -0.910 1.00 63.44 C ATOM 591 CE1 TYR A 44 -9.418 2.955 -2.380 1.00 62.15 C ATOM 592 CE2 TYR A 44 -11.142 4.671 -2.203 1.00 43.31 C ATOM 593 CZ TYR A 44 -10.506 3.653 -2.945 1.00 61.13 C ATOM 594 OH TYR A 44 -10.890 3.391 -4.224 1.00 31.11 O ATOM 0 H TYR A 44 -7.357 4.179 3.311 1.00 45.23 H new ATOM 0 HA TYR A 44 -10.153 3.824 2.556 1.00 13.02 H new ATOM 0 HB2 TYR A 44 -9.462 5.756 1.187 1.00 13.30 H new ATOM 0 HB3 TYR A 44 -7.947 4.969 0.789 1.00 13.30 H new ATOM 0 HD1 TYR A 44 -8.128 2.766 -0.667 1.00 24.51 H new ATOM 0 HD2 TYR A 44 -11.189 5.767 -0.345 1.00 63.44 H new ATOM 0 HE1 TYR A 44 -8.932 2.166 -2.935 1.00 62.15 H new ATOM 0 HE2 TYR A 44 -11.977 5.206 -2.630 1.00 43.31 H new ATOM 0 HH TYR A 44 -11.655 3.957 -4.458 1.00 31.11 H new ATOM 603 N ALA A 45 -9.318 1.551 1.680 1.00 5.40 N ATOM 604 CA ALA A 45 -8.858 0.262 1.179 1.00 32.22 C ATOM 605 C ALA A 45 -9.950 -0.340 0.289 1.00 32.50 C ATOM 606 O ALA A 45 -11.125 -0.260 0.644 1.00 63.22 O ATOM 607 CB ALA A 45 -8.558 -0.652 2.376 1.00 25.33 C ATOM 0 H ALA A 45 -10.328 1.599 1.811 1.00 5.40 H new ATOM 0 HA ALA A 45 -7.949 0.375 0.588 1.00 32.22 H new ATOM 0 HB1 ALA A 45 -8.212 -1.621 2.016 1.00 25.33 H new ATOM 0 HB2 ALA A 45 -7.785 -0.198 2.996 1.00 25.33 H new ATOM 0 HB3 ALA A 45 -9.464 -0.786 2.967 1.00 25.33 H new ATOM 613 N ASP A 46 -9.608 -0.963 -0.841 1.00 51.42 N ATOM 614 CA ASP A 46 -10.579 -1.608 -1.726 1.00 5.22 C ATOM 615 C ASP A 46 -9.875 -2.696 -2.537 1.00 10.10 C ATOM 616 O ASP A 46 -9.070 -2.398 -3.411 1.00 21.41 O ATOM 617 CB ASP A 46 -11.187 -0.566 -2.670 1.00 50.15 C ATOM 618 CG ASP A 46 -12.351 -1.147 -3.472 1.00 61.42 C ATOM 619 OD1 ASP A 46 -13.118 -1.997 -2.946 1.00 13.33 O ATOM 620 OD2 ASP A 46 -12.524 -0.773 -4.651 1.00 72.11 O ATOM 0 H ASP A 46 -8.645 -1.034 -1.169 1.00 51.42 H new ATOM 0 HA ASP A 46 -11.376 -2.056 -1.132 1.00 5.22 H new ATOM 0 HB2 ASP A 46 -11.534 0.291 -2.093 1.00 50.15 H new ATOM 0 HB3 ASP A 46 -10.420 -0.201 -3.353 1.00 50.15 H new ATOM 624 N VAL A 47 -10.126 -3.962 -2.227 1.00 53.05 N ATOM 625 CA VAL A 47 -9.429 -5.138 -2.756 1.00 33.50 C ATOM 626 C VAL A 47 -10.393 -6.244 -3.140 1.00 12.21 C ATOM 627 O VAL A 47 -11.398 -6.462 -2.468 1.00 32.22 O ATOM 628 CB VAL A 47 -8.297 -5.564 -1.787 1.00 4.10 C ATOM 629 CG1 VAL A 47 -8.709 -5.486 -0.334 1.00 70.51 C ATOM 630 CG2 VAL A 47 -7.776 -6.983 -2.050 1.00 70.52 C ATOM 0 H VAL A 47 -10.860 -4.214 -1.565 1.00 53.05 H new ATOM 0 HA VAL A 47 -8.941 -4.879 -3.696 1.00 33.50 H new ATOM 0 HB VAL A 47 -7.501 -4.846 -1.984 1.00 4.10 H new ATOM 0 HG11 VAL A 47 -7.876 -5.796 0.297 1.00 70.51 H new ATOM 0 HG12 VAL A 47 -8.988 -4.461 -0.089 1.00 70.51 H new ATOM 0 HG13 VAL A 47 -9.560 -6.145 -0.161 1.00 70.51 H new ATOM 0 HG21 VAL A 47 -6.986 -7.218 -1.337 1.00 70.52 H new ATOM 0 HG22 VAL A 47 -8.592 -7.697 -1.936 1.00 70.52 H new ATOM 0 HG23 VAL A 47 -7.380 -7.043 -3.064 1.00 70.52 H new ATOM 640 N TYR A 48 -10.062 -6.971 -4.204 1.00 12.04 N ATOM 641 CA TYR A 48 -10.977 -7.835 -4.923 1.00 61.15 C ATOM 642 C TYR A 48 -10.300 -9.171 -5.216 1.00 1.24 C ATOM 643 O TYR A 48 -9.074 -9.280 -5.270 1.00 65.15 O ATOM 644 CB TYR A 48 -11.447 -7.114 -6.194 1.00 10.43 C ATOM 645 CG TYR A 48 -10.382 -6.320 -6.923 1.00 2.04 C ATOM 646 CD1 TYR A 48 -10.150 -4.972 -6.583 1.00 74.15 C ATOM 647 CD2 TYR A 48 -9.655 -6.916 -7.964 1.00 2.44 C ATOM 648 CE1 TYR A 48 -9.215 -4.205 -7.298 1.00 43.12 C ATOM 649 CE2 TYR A 48 -8.745 -6.145 -8.708 1.00 10.03 C ATOM 650 CZ TYR A 48 -8.525 -4.785 -8.384 1.00 72.12 C ATOM 651 OH TYR A 48 -7.683 -4.033 -9.144 1.00 45.15 O ATOM 0 H TYR A 48 -9.121 -6.971 -4.596 1.00 12.04 H new ATOM 0 HA TYR A 48 -11.859 -8.054 -4.322 1.00 61.15 H new ATOM 0 HB2 TYR A 48 -11.858 -7.854 -6.880 1.00 10.43 H new ATOM 0 HB3 TYR A 48 -12.261 -6.439 -5.929 1.00 10.43 H new ATOM 0 HD1 TYR A 48 -10.696 -4.525 -5.765 1.00 74.15 H new ATOM 0 HD2 TYR A 48 -9.794 -7.962 -8.193 1.00 2.44 H new ATOM 0 HE1 TYR A 48 -9.026 -3.179 -7.019 1.00 43.12 H new ATOM 0 HE2 TYR A 48 -8.210 -6.593 -9.532 1.00 10.03 H new ATOM 0 HH TYR A 48 -7.291 -4.591 -9.848 1.00 45.15 H new ATOM 660 N ARG A 49 -11.118 -10.200 -5.417 1.00 21.43 N ATOM 661 CA ARG A 49 -10.701 -11.599 -5.500 1.00 70.14 C ATOM 662 C ARG A 49 -10.164 -11.944 -6.893 1.00 30.51 C ATOM 663 O ARG A 49 -10.343 -13.058 -7.381 1.00 21.40 O ATOM 664 CB ARG A 49 -11.880 -12.482 -5.053 1.00 32.14 C ATOM 665 CG ARG A 49 -12.062 -12.482 -3.524 1.00 14.40 C ATOM 666 CD ARG A 49 -13.481 -12.130 -3.075 1.00 21.12 C ATOM 667 NE ARG A 49 -13.728 -10.678 -3.067 1.00 14.12 N ATOM 668 CZ ARG A 49 -14.938 -10.109 -2.967 1.00 34.40 C ATOM 669 NH1 ARG A 49 -16.038 -10.851 -2.891 1.00 33.11 N ATOM 670 NH2 ARG A 49 -15.057 -8.787 -2.968 1.00 4.33 N ATOM 0 H ARG A 49 -12.125 -10.080 -5.531 1.00 21.43 H new ATOM 0 HA ARG A 49 -9.864 -11.788 -4.828 1.00 70.14 H new ATOM 0 HB2 ARG A 49 -12.796 -12.128 -5.526 1.00 32.14 H new ATOM 0 HB3 ARG A 49 -11.717 -13.503 -5.398 1.00 32.14 H new ATOM 0 HG2 ARG A 49 -11.801 -13.466 -3.136 1.00 14.40 H new ATOM 0 HG3 ARG A 49 -11.364 -11.770 -3.084 1.00 14.40 H new ATOM 0 HD2 ARG A 49 -14.198 -12.613 -3.738 1.00 21.12 H new ATOM 0 HD3 ARG A 49 -13.652 -12.529 -2.075 1.00 21.12 H new ATOM 0 HE ARG A 49 -12.920 -10.060 -3.143 1.00 14.12 H new ATOM 0 HH11 ARG A 49 -15.969 -11.869 -2.908 1.00 33.11 H new ATOM 0 HH12 ARG A 49 -16.951 -10.403 -2.815 1.00 33.11 H new ATOM 0 HH21 ARG A 49 -14.226 -8.200 -3.045 1.00 4.33 H new ATOM 0 HH22 ARG A 49 -15.979 -8.358 -2.892 1.00 4.33 H new ATOM 681 N ASP A 50 -9.484 -10.990 -7.523 1.00 64.32 N ATOM 682 CA ASP A 50 -8.775 -11.137 -8.795 1.00 13.43 C ATOM 683 C ASP A 50 -7.269 -10.935 -8.541 1.00 44.21 C ATOM 684 O ASP A 50 -6.457 -10.838 -9.463 1.00 73.24 O ATOM 685 CB ASP A 50 -9.352 -10.211 -9.884 1.00 31.42 C ATOM 686 CG ASP A 50 -10.887 -10.238 -9.936 1.00 52.35 C ATOM 687 OD1 ASP A 50 -11.525 -9.466 -9.178 1.00 44.33 O ATOM 688 OD2 ASP A 50 -11.472 -11.048 -10.684 1.00 13.41 O ATOM 0 H ASP A 50 -9.407 -10.046 -7.143 1.00 64.32 H new ATOM 0 HA ASP A 50 -8.919 -12.142 -9.191 1.00 13.43 H new ATOM 0 HB2 ASP A 50 -9.017 -9.190 -9.701 1.00 31.42 H new ATOM 0 HB3 ASP A 50 -8.955 -10.508 -10.855 1.00 31.42 H new ATOM 692 N GLY A 51 -6.866 -10.873 -7.263 1.00 73.44 N ATOM 693 CA GLY A 51 -5.484 -10.810 -6.811 1.00 21.42 C ATOM 694 C GLY A 51 -4.894 -9.411 -6.905 1.00 53.15 C ATOM 695 O GLY A 51 -3.675 -9.258 -7.012 1.00 34.20 O ATOM 0 H GLY A 51 -7.530 -10.866 -6.489 1.00 73.44 H new ATOM 0 HA2 GLY A 51 -5.429 -11.154 -5.778 1.00 21.42 H new ATOM 0 HA3 GLY A 51 -4.880 -11.494 -7.407 1.00 21.42 H new ATOM 699 N THR A 52 -5.727 -8.373 -6.890 1.00 25.14 N ATOM 700 CA THR A 52 -5.294 -6.983 -6.948 1.00 62.24 C ATOM 701 C THR A 52 -6.198 -6.152 -6.025 1.00 11.44 C ATOM 702 O THR A 52 -7.240 -6.627 -5.566 1.00 23.42 O ATOM 703 CB THR A 52 -5.237 -6.497 -8.421 1.00 64.13 C ATOM 704 OG1 THR A 52 -5.860 -7.399 -9.330 1.00 32.12 O ATOM 705 CG2 THR A 52 -3.798 -6.336 -8.922 1.00 5.01 C ATOM 0 H THR A 52 -6.740 -8.479 -6.836 1.00 25.14 H new ATOM 0 HA THR A 52 -4.276 -6.863 -6.578 1.00 62.24 H new ATOM 0 HB THR A 52 -5.764 -5.543 -8.403 1.00 64.13 H new ATOM 0 HG1 THR A 52 -5.796 -7.042 -10.240 1.00 32.12 H new ATOM 0 HG21 THR A 52 -3.809 -5.994 -9.957 1.00 5.01 H new ATOM 0 HG22 THR A 52 -3.277 -5.605 -8.304 1.00 5.01 H new ATOM 0 HG23 THR A 52 -3.282 -7.294 -8.862 1.00 5.01 H new ATOM 713 N GLY A 53 -5.755 -4.947 -5.673 1.00 62.45 N ATOM 714 CA GLY A 53 -6.344 -4.110 -4.644 1.00 5.30 C ATOM 715 C GLY A 53 -5.844 -2.689 -4.813 1.00 25.30 C ATOM 716 O GLY A 53 -4.807 -2.475 -5.428 1.00 23.10 O ATOM 0 H GLY A 53 -4.945 -4.515 -6.117 1.00 62.45 H new ATOM 0 HA2 GLY A 53 -7.431 -4.137 -4.715 1.00 5.30 H new ATOM 0 HA3 GLY A 53 -6.079 -4.487 -3.656 1.00 5.30 H new ATOM 720 N VAL A 54 -6.544 -1.714 -4.255 1.00 23.44 N ATOM 721 CA VAL A 54 -6.183 -0.312 -4.253 1.00 14.23 C ATOM 722 C VAL A 54 -6.341 0.225 -2.826 1.00 43.24 C ATOM 723 O VAL A 54 -7.054 -0.355 -2.002 1.00 51.23 O ATOM 724 CB VAL A 54 -7.015 0.413 -5.316 1.00 25.24 C ATOM 725 CG1 VAL A 54 -6.808 1.926 -5.333 1.00 50.45 C ATOM 726 CG2 VAL A 54 -6.891 -0.127 -6.749 1.00 51.34 C ATOM 0 H VAL A 54 -7.422 -1.892 -3.768 1.00 23.44 H new ATOM 0 HA VAL A 54 -5.142 -0.143 -4.527 1.00 14.23 H new ATOM 0 HB VAL A 54 -8.029 0.191 -4.982 1.00 25.24 H new ATOM 0 HG11 VAL A 54 -7.430 2.370 -6.111 1.00 50.45 H new ATOM 0 HG12 VAL A 54 -7.086 2.342 -4.365 1.00 50.45 H new ATOM 0 HG13 VAL A 54 -5.760 2.148 -5.536 1.00 50.45 H new ATOM 0 HG21 VAL A 54 -7.522 0.461 -7.415 1.00 51.34 H new ATOM 0 HG22 VAL A 54 -5.854 -0.056 -7.076 1.00 51.34 H new ATOM 0 HG23 VAL A 54 -7.209 -1.169 -6.774 1.00 51.34 H new ATOM 736 N VAL A 55 -5.610 1.289 -2.509 1.00 12.10 N ATOM 737 CA VAL A 55 -5.486 1.919 -1.204 1.00 24.51 C ATOM 738 C VAL A 55 -5.522 3.446 -1.461 1.00 53.42 C ATOM 739 O VAL A 55 -5.514 3.893 -2.614 1.00 21.31 O ATOM 740 CB VAL A 55 -4.192 1.352 -0.563 1.00 44.22 C ATOM 741 CG1 VAL A 55 -3.911 1.795 0.878 1.00 21.52 C ATOM 742 CG2 VAL A 55 -4.255 -0.183 -0.489 1.00 43.01 C ATOM 0 H VAL A 55 -5.047 1.767 -3.213 1.00 12.10 H new ATOM 0 HA VAL A 55 -6.283 1.713 -0.490 1.00 24.51 H new ATOM 0 HB VAL A 55 -3.409 1.741 -1.214 1.00 44.22 H new ATOM 0 HG11 VAL A 55 -2.983 1.339 1.224 1.00 21.52 H new ATOM 0 HG12 VAL A 55 -3.817 2.880 0.913 1.00 21.52 H new ATOM 0 HG13 VAL A 55 -4.732 1.481 1.522 1.00 21.52 H new ATOM 0 HG21 VAL A 55 -3.339 -0.563 -0.037 1.00 43.01 H new ATOM 0 HG22 VAL A 55 -5.110 -0.483 0.116 1.00 43.01 H new ATOM 0 HG23 VAL A 55 -4.360 -0.592 -1.494 1.00 43.01 H new ATOM 752 N GLU A 56 -5.614 4.279 -0.426 1.00 45.03 N ATOM 753 CA GLU A 56 -5.389 5.719 -0.527 1.00 74.54 C ATOM 754 C GLU A 56 -4.718 6.134 0.774 1.00 73.22 C ATOM 755 O GLU A 56 -5.217 5.826 1.865 1.00 54.23 O ATOM 756 CB GLU A 56 -6.686 6.515 -0.787 1.00 13.44 C ATOM 757 CG GLU A 56 -6.401 7.854 -1.466 1.00 72.15 C ATOM 758 CD GLU A 56 -7.672 8.712 -1.599 1.00 71.32 C ATOM 759 OE1 GLU A 56 -8.006 9.475 -0.673 1.00 14.44 O ATOM 760 OE2 GLU A 56 -8.315 8.687 -2.683 1.00 53.33 O ATOM 0 H GLU A 56 -5.850 3.969 0.517 1.00 45.03 H new ATOM 0 HA GLU A 56 -4.759 5.944 -1.388 1.00 74.54 H new ATOM 0 HB2 GLU A 56 -7.356 5.925 -1.413 1.00 13.44 H new ATOM 0 HB3 GLU A 56 -7.202 6.688 0.157 1.00 13.44 H new ATOM 0 HG2 GLU A 56 -5.653 8.400 -0.892 1.00 72.15 H new ATOM 0 HG3 GLU A 56 -5.977 7.677 -2.455 1.00 72.15 H new ATOM 765 N PHE A 57 -3.554 6.763 0.647 1.00 64.32 N ATOM 766 CA PHE A 57 -2.802 7.308 1.758 1.00 62.55 C ATOM 767 C PHE A 57 -3.168 8.771 1.912 1.00 30.51 C ATOM 768 O PHE A 57 -3.761 9.392 1.032 1.00 74.45 O ATOM 769 CB PHE A 57 -1.297 7.151 1.510 1.00 31.12 C ATOM 770 CG PHE A 57 -0.763 5.794 1.901 1.00 5.32 C ATOM 771 CD1 PHE A 57 -1.214 4.642 1.248 1.00 73.54 C ATOM 772 CD2 PHE A 57 0.177 5.679 2.934 1.00 61.43 C ATOM 773 CE1 PHE A 57 -0.691 3.383 1.584 1.00 31.33 C ATOM 774 CE2 PHE A 57 0.718 4.431 3.273 1.00 41.12 C ATOM 775 CZ PHE A 57 0.291 3.280 2.586 1.00 24.33 C ATOM 0 H PHE A 57 -3.102 6.908 -0.256 1.00 64.32 H new ATOM 0 HA PHE A 57 -3.046 6.770 2.674 1.00 62.55 H new ATOM 0 HB2 PHE A 57 -1.090 7.324 0.454 1.00 31.12 H new ATOM 0 HB3 PHE A 57 -0.762 7.919 2.069 1.00 31.12 H new ATOM 0 HD1 PHE A 57 -1.969 4.722 0.480 1.00 73.54 H new ATOM 0 HD2 PHE A 57 0.488 6.561 3.474 1.00 61.43 H new ATOM 0 HE1 PHE A 57 -1.041 2.497 1.075 1.00 31.33 H new ATOM 0 HE2 PHE A 57 1.458 4.354 4.056 1.00 41.12 H new ATOM 0 HZ PHE A 57 0.717 2.317 2.828 1.00 24.33 H new ATOM 784 N VAL A 58 -2.781 9.313 3.054 1.00 51.43 N ATOM 785 CA VAL A 58 -3.045 10.711 3.372 1.00 23.42 C ATOM 786 C VAL A 58 -2.154 11.657 2.563 1.00 23.54 C ATOM 787 O VAL A 58 -2.600 12.726 2.136 1.00 41.32 O ATOM 788 CB VAL A 58 -2.924 10.940 4.890 1.00 43.33 C ATOM 789 CG1 VAL A 58 -4.032 10.151 5.607 1.00 42.00 C ATOM 790 CG2 VAL A 58 -1.547 10.597 5.487 1.00 32.53 C ATOM 0 H VAL A 58 -2.280 8.805 3.782 1.00 51.43 H new ATOM 0 HA VAL A 58 -4.069 10.945 3.081 1.00 23.42 H new ATOM 0 HB VAL A 58 -3.039 12.012 5.050 1.00 43.33 H new ATOM 0 HG11 VAL A 58 -3.953 10.308 6.683 1.00 42.00 H new ATOM 0 HG12 VAL A 58 -5.006 10.496 5.261 1.00 42.00 H new ATOM 0 HG13 VAL A 58 -3.923 9.089 5.387 1.00 42.00 H new ATOM 0 HG21 VAL A 58 -1.557 10.790 6.560 1.00 32.53 H new ATOM 0 HG22 VAL A 58 -1.326 9.545 5.310 1.00 32.53 H new ATOM 0 HG23 VAL A 58 -0.782 11.213 5.015 1.00 32.53 H new ATOM 800 N ARG A 59 -0.893 11.280 2.344 1.00 3.11 N ATOM 801 CA ARG A 59 0.124 12.168 1.805 1.00 3.31 C ATOM 802 C ARG A 59 1.188 11.346 1.097 1.00 41.30 C ATOM 803 O ARG A 59 1.366 10.158 1.380 1.00 25.32 O ATOM 804 CB ARG A 59 0.682 12.994 2.978 1.00 10.04 C ATOM 805 CG ARG A 59 1.746 14.028 2.598 1.00 14.21 C ATOM 806 CD ARG A 59 1.982 15.076 3.695 1.00 1.42 C ATOM 807 NE ARG A 59 0.957 16.136 3.669 1.00 64.51 N ATOM 808 CZ ARG A 59 -0.199 16.199 4.340 1.00 34.34 C ATOM 809 NH1 ARG A 59 -0.485 15.338 5.310 1.00 11.34 N ATOM 810 NH2 ARG A 59 -1.076 17.144 4.022 1.00 50.22 N ATOM 0 H ARG A 59 -0.551 10.339 2.540 1.00 3.11 H new ATOM 0 HA ARG A 59 -0.281 12.854 1.061 1.00 3.31 H new ATOM 0 HB2 ARG A 59 -0.146 13.510 3.465 1.00 10.04 H new ATOM 0 HB3 ARG A 59 1.108 12.311 3.713 1.00 10.04 H new ATOM 0 HG2 ARG A 59 2.684 13.515 2.385 1.00 14.21 H new ATOM 0 HG3 ARG A 59 1.443 14.532 1.680 1.00 14.21 H new ATOM 0 HD2 ARG A 59 1.977 14.589 4.670 1.00 1.42 H new ATOM 0 HD3 ARG A 59 2.969 15.521 3.566 1.00 1.42 H new ATOM 0 HE ARG A 59 1.156 16.928 3.057 1.00 64.51 H new ATOM 0 HH11 ARG A 59 0.183 14.608 5.558 1.00 11.34 H new ATOM 0 HH12 ARG A 59 -1.373 15.406 5.807 1.00 11.34 H new ATOM 0 HH21 ARG A 59 -0.863 17.807 3.277 1.00 50.22 H new ATOM 0 HH22 ARG A 59 -1.962 17.207 4.523 1.00 50.22 H new ATOM 821 N LYS A 60 1.895 11.992 0.168 1.00 24.15 N ATOM 822 CA LYS A 60 2.911 11.359 -0.659 1.00 21.24 C ATOM 823 C LYS A 60 4.050 10.793 0.186 1.00 61.10 C ATOM 824 O LYS A 60 4.654 9.820 -0.252 1.00 70.22 O ATOM 825 CB LYS A 60 3.418 12.378 -1.694 1.00 72.20 C ATOM 826 CG LYS A 60 4.384 11.724 -2.691 1.00 65.21 C ATOM 827 CD LYS A 60 4.531 12.489 -4.007 1.00 22.42 C ATOM 828 CE LYS A 60 5.071 11.507 -5.043 1.00 44.21 C ATOM 829 NZ LYS A 60 5.347 12.141 -6.347 1.00 2.22 N ATOM 0 H LYS A 60 1.772 12.985 -0.030 1.00 24.15 H new ATOM 0 HA LYS A 60 2.471 10.511 -1.183 1.00 21.24 H new ATOM 0 HB2 LYS A 60 2.572 12.806 -2.231 1.00 72.20 H new ATOM 0 HB3 LYS A 60 3.920 13.200 -1.183 1.00 72.20 H new ATOM 0 HG2 LYS A 60 5.365 11.632 -2.224 1.00 65.21 H new ATOM 0 HG3 LYS A 60 4.038 10.713 -2.907 1.00 65.21 H new ATOM 0 HD2 LYS A 60 3.571 12.895 -4.325 1.00 22.42 H new ATOM 0 HD3 LYS A 60 5.210 13.333 -3.887 1.00 22.42 H new ATOM 0 HE2 LYS A 60 5.987 11.054 -4.664 1.00 44.21 H new ATOM 0 HE3 LYS A 60 4.351 10.701 -5.182 1.00 44.21 H new ATOM 0 HZ1 LYS A 60 4.596 11.890 -7.021 1.00 2.22 H new ATOM 0 HZ2 LYS A 60 5.377 13.174 -6.231 1.00 2.22 H new ATOM 0 HZ3 LYS A 60 6.263 11.807 -6.709 1.00 2.22 H new ATOM 839 N GLU A 61 4.343 11.349 1.364 1.00 63.10 N ATOM 840 CA GLU A 61 5.442 10.877 2.207 1.00 11.01 C ATOM 841 C GLU A 61 5.233 9.410 2.601 1.00 74.24 C ATOM 842 O GLU A 61 6.139 8.583 2.460 1.00 14.22 O ATOM 843 CB GLU A 61 5.586 11.744 3.472 1.00 63.23 C ATOM 844 CG GLU A 61 5.738 13.251 3.207 1.00 13.33 C ATOM 845 CD GLU A 61 6.881 13.869 4.016 1.00 71.43 C ATOM 846 OE1 GLU A 61 8.038 13.440 3.814 1.00 71.10 O ATOM 847 OE2 GLU A 61 6.670 14.858 4.762 1.00 64.12 O ATOM 0 H GLU A 61 3.827 12.136 1.758 1.00 63.10 H new ATOM 0 HA GLU A 61 6.361 10.960 1.626 1.00 11.01 H new ATOM 0 HB2 GLU A 61 4.712 11.587 4.104 1.00 63.23 H new ATOM 0 HB3 GLU A 61 6.453 11.399 4.035 1.00 63.23 H new ATOM 0 HG2 GLU A 61 5.918 13.415 2.144 1.00 13.33 H new ATOM 0 HG3 GLU A 61 4.805 13.757 3.454 1.00 13.33 H new ATOM 852 N ASP A 62 4.040 9.093 3.108 1.00 41.34 N ATOM 853 CA ASP A 62 3.711 7.762 3.623 1.00 74.30 C ATOM 854 C ASP A 62 3.442 6.832 2.434 1.00 51.42 C ATOM 855 O ASP A 62 3.954 5.713 2.392 1.00 52.44 O ATOM 856 CB ASP A 62 2.502 7.819 4.577 1.00 54.42 C ATOM 857 CG ASP A 62 2.757 8.505 5.924 1.00 61.41 C ATOM 858 OD1 ASP A 62 3.812 9.158 6.103 1.00 3.04 O ATOM 859 OD2 ASP A 62 1.830 8.511 6.764 1.00 1.44 O ATOM 0 H ASP A 62 3.269 9.758 3.173 1.00 41.34 H new ATOM 0 HA ASP A 62 4.549 7.375 4.202 1.00 74.30 H new ATOM 0 HB2 ASP A 62 1.687 8.339 4.073 1.00 54.42 H new ATOM 0 HB3 ASP A 62 2.162 6.801 4.766 1.00 54.42 H new ATOM 863 N MET A 63 2.726 7.326 1.410 1.00 54.03 N ATOM 864 CA MET A 63 2.557 6.661 0.115 1.00 71.53 C ATOM 865 C MET A 63 3.897 6.173 -0.436 1.00 71.40 C ATOM 866 O MET A 63 4.031 5.011 -0.820 1.00 61.51 O ATOM 867 CB MET A 63 1.861 7.627 -0.858 1.00 45.21 C ATOM 868 CG MET A 63 1.452 6.928 -2.152 1.00 53.11 C ATOM 869 SD MET A 63 2.751 6.874 -3.419 1.00 52.45 S ATOM 870 CE MET A 63 2.587 8.557 -4.046 1.00 30.20 C ATOM 0 H MET A 63 2.239 8.220 1.465 1.00 54.03 H new ATOM 0 HA MET A 63 1.932 5.777 0.242 1.00 71.53 H new ATOM 0 HB2 MET A 63 0.979 8.052 -0.380 1.00 45.21 H new ATOM 0 HB3 MET A 63 2.530 8.456 -1.088 1.00 45.21 H new ATOM 0 HG2 MET A 63 1.147 5.908 -1.919 1.00 53.11 H new ATOM 0 HG3 MET A 63 0.580 7.435 -2.565 1.00 53.11 H new ATOM 0 HE1 MET A 63 3.536 8.880 -4.473 1.00 30.20 H new ATOM 0 HE2 MET A 63 1.815 8.585 -4.815 1.00 30.20 H new ATOM 0 HE3 MET A 63 2.310 9.224 -3.230 1.00 30.20 H new ATOM 878 N THR A 64 4.895 7.050 -0.481 1.00 65.32 N ATOM 879 CA THR A 64 6.211 6.680 -0.967 1.00 64.23 C ATOM 880 C THR A 64 6.866 5.640 -0.055 1.00 5.45 C ATOM 881 O THR A 64 7.351 4.631 -0.571 1.00 24.31 O ATOM 882 CB THR A 64 7.079 7.917 -1.225 1.00 70.54 C ATOM 883 OG1 THR A 64 6.375 8.844 -2.029 1.00 14.34 O ATOM 884 CG2 THR A 64 8.336 7.542 -2.010 1.00 51.21 C ATOM 0 H THR A 64 4.813 8.023 -0.185 1.00 65.32 H new ATOM 0 HA THR A 64 6.100 6.194 -1.936 1.00 64.23 H new ATOM 0 HB THR A 64 7.336 8.339 -0.253 1.00 70.54 H new ATOM 0 HG1 THR A 64 5.778 9.379 -1.465 1.00 14.34 H new ATOM 0 HG21 THR A 64 8.937 8.435 -2.182 1.00 51.21 H new ATOM 0 HG22 THR A 64 8.918 6.817 -1.441 1.00 51.21 H new ATOM 0 HG23 THR A 64 8.051 7.107 -2.968 1.00 51.21 H new ATOM 892 N TYR A 65 6.863 5.829 1.274 1.00 10.23 N ATOM 893 CA TYR A 65 7.456 4.864 2.206 1.00 44.33 C ATOM 894 C TYR A 65 6.870 3.461 2.004 1.00 64.13 C ATOM 895 O TYR A 65 7.596 2.474 2.136 1.00 32.13 O ATOM 896 CB TYR A 65 7.295 5.336 3.660 1.00 33.52 C ATOM 897 CG TYR A 65 7.891 4.406 4.709 1.00 11.25 C ATOM 898 CD1 TYR A 65 7.147 3.301 5.157 1.00 33.51 C ATOM 899 CD2 TYR A 65 9.161 4.645 5.269 1.00 61.53 C ATOM 900 CE1 TYR A 65 7.620 2.467 6.184 1.00 74.31 C ATOM 901 CE2 TYR A 65 9.646 3.803 6.291 1.00 30.31 C ATOM 902 CZ TYR A 65 8.873 2.726 6.774 1.00 65.11 C ATOM 903 OH TYR A 65 9.340 1.941 7.787 1.00 61.10 O ATOM 0 H TYR A 65 6.454 6.646 1.726 1.00 10.23 H new ATOM 0 HA TYR A 65 8.523 4.804 1.992 1.00 44.33 H new ATOM 0 HB2 TYR A 65 7.759 6.317 3.761 1.00 33.52 H new ATOM 0 HB3 TYR A 65 6.233 5.462 3.870 1.00 33.52 H new ATOM 0 HD1 TYR A 65 6.191 3.088 4.702 1.00 33.51 H new ATOM 0 HD2 TYR A 65 9.762 5.471 4.917 1.00 61.53 H new ATOM 0 HE1 TYR A 65 7.025 1.630 6.520 1.00 74.31 H new ATOM 0 HE2 TYR A 65 10.624 3.985 6.711 1.00 30.31 H new ATOM 0 HH TYR A 65 10.220 2.264 8.072 1.00 61.10 H new ATOM 912 N ALA A 66 5.594 3.353 1.619 1.00 1.33 N ATOM 913 CA ALA A 66 4.955 2.071 1.366 1.00 44.44 C ATOM 914 C ALA A 66 5.688 1.278 0.280 1.00 50.24 C ATOM 915 O ALA A 66 5.910 0.082 0.443 1.00 51.00 O ATOM 916 CB ALA A 66 3.481 2.267 1.008 1.00 25.13 C ATOM 0 H ALA A 66 4.981 4.156 1.476 1.00 1.33 H new ATOM 0 HA ALA A 66 5.010 1.485 2.283 1.00 44.44 H new ATOM 0 HB1 ALA A 66 3.020 1.297 0.822 1.00 25.13 H new ATOM 0 HB2 ALA A 66 2.968 2.760 1.834 1.00 25.13 H new ATOM 0 HB3 ALA A 66 3.403 2.883 0.112 1.00 25.13 H new ATOM 922 N VAL A 67 6.116 1.919 -0.806 1.00 64.12 N ATOM 923 CA VAL A 67 6.869 1.241 -1.863 1.00 31.25 C ATOM 924 C VAL A 67 8.275 0.868 -1.360 1.00 53.22 C ATOM 925 O VAL A 67 8.883 -0.080 -1.868 1.00 14.25 O ATOM 926 CB VAL A 67 6.886 2.133 -3.125 1.00 53.22 C ATOM 927 CG1 VAL A 67 7.633 1.490 -4.303 1.00 52.12 C ATOM 928 CG2 VAL A 67 5.450 2.435 -3.597 1.00 72.13 C ATOM 0 H VAL A 67 5.954 2.911 -0.979 1.00 64.12 H new ATOM 0 HA VAL A 67 6.386 0.303 -2.136 1.00 31.25 H new ATOM 0 HB VAL A 67 7.406 3.045 -2.832 1.00 53.22 H new ATOM 0 HG11 VAL A 67 7.611 2.164 -5.159 1.00 52.12 H new ATOM 0 HG12 VAL A 67 8.668 1.300 -4.018 1.00 52.12 H new ATOM 0 HG13 VAL A 67 7.152 0.549 -4.569 1.00 52.12 H new ATOM 0 HG21 VAL A 67 5.484 3.064 -4.486 1.00 72.13 H new ATOM 0 HG22 VAL A 67 4.940 1.501 -3.833 1.00 72.13 H new ATOM 0 HG23 VAL A 67 4.909 2.954 -2.806 1.00 72.13 H new ATOM 938 N ARG A 68 8.803 1.591 -0.361 1.00 71.30 N ATOM 939 CA ARG A 68 10.148 1.380 0.162 1.00 11.31 C ATOM 940 C ARG A 68 10.223 0.200 1.122 1.00 54.20 C ATOM 941 O ARG A 68 11.234 -0.493 1.090 1.00 4.04 O ATOM 942 CB ARG A 68 10.704 2.634 0.851 1.00 14.34 C ATOM 943 CG ARG A 68 10.639 3.934 0.039 1.00 24.51 C ATOM 944 CD ARG A 68 11.046 3.847 -1.441 1.00 5.24 C ATOM 945 NE ARG A 68 12.391 3.279 -1.646 1.00 21.22 N ATOM 946 CZ ARG A 68 12.861 2.805 -2.809 1.00 23.13 C ATOM 947 NH1 ARG A 68 12.167 2.984 -3.931 1.00 23.31 N ATOM 948 NH2 ARG A 68 14.022 2.157 -2.849 1.00 32.14 N ATOM 0 H ARG A 68 8.298 2.344 0.106 1.00 71.30 H new ATOM 0 HA ARG A 68 10.765 1.154 -0.708 1.00 11.31 H new ATOM 0 HB2 ARG A 68 10.159 2.784 1.783 1.00 14.34 H new ATOM 0 HB3 ARG A 68 11.744 2.447 1.117 1.00 14.34 H new ATOM 0 HG2 ARG A 68 9.619 4.315 0.089 1.00 24.51 H new ATOM 0 HG3 ARG A 68 11.279 4.671 0.525 1.00 24.51 H new ATOM 0 HD2 ARG A 68 10.317 3.238 -1.975 1.00 5.24 H new ATOM 0 HD3 ARG A 68 11.010 4.844 -1.879 1.00 5.24 H new ATOM 0 HE ARG A 68 13.014 3.244 -0.839 1.00 21.22 H new ATOM 0 HH11 ARG A 68 11.277 3.482 -3.906 1.00 23.31 H new ATOM 0 HH12 ARG A 68 12.525 2.623 -4.815 1.00 23.31 H new ATOM 0 HH21 ARG A 68 14.559 2.019 -1.993 1.00 32.14 H new ATOM 0 HH22 ARG A 68 14.375 1.798 -3.736 1.00 32.14 H new ATOM 959 N LYS A 69 9.242 0.035 2.016 1.00 34.25 N ATOM 960 CA LYS A 69 9.304 -0.936 3.118 1.00 42.21 C ATOM 961 C LYS A 69 8.135 -1.922 3.151 1.00 23.43 C ATOM 962 O LYS A 69 8.242 -2.943 3.828 1.00 53.13 O ATOM 963 CB LYS A 69 9.382 -0.210 4.476 1.00 22.11 C ATOM 964 CG LYS A 69 10.790 0.206 4.925 1.00 54.42 C ATOM 965 CD LYS A 69 11.352 1.449 4.223 1.00 64.32 C ATOM 966 CE LYS A 69 12.469 2.080 5.063 1.00 3.24 C ATOM 967 NZ LYS A 69 13.718 1.290 5.059 1.00 70.31 N ATOM 0 H LYS A 69 8.376 0.574 1.997 1.00 34.25 H new ATOM 0 HA LYS A 69 10.207 -1.518 2.935 1.00 42.21 H new ATOM 0 HB2 LYS A 69 8.757 0.682 4.428 1.00 22.11 H new ATOM 0 HB3 LYS A 69 8.953 -0.859 5.240 1.00 22.11 H new ATOM 0 HG2 LYS A 69 10.773 0.390 5.999 1.00 54.42 H new ATOM 0 HG3 LYS A 69 11.471 -0.628 4.755 1.00 54.42 H new ATOM 0 HD2 LYS A 69 11.737 1.176 3.241 1.00 64.32 H new ATOM 0 HD3 LYS A 69 10.555 2.175 4.062 1.00 64.32 H new ATOM 0 HE2 LYS A 69 12.678 3.080 4.684 1.00 3.24 H new ATOM 0 HE3 LYS A 69 12.122 2.194 6.090 1.00 3.24 H new ATOM 0 HZ1 LYS A 69 14.433 1.768 5.644 1.00 70.31 H new ATOM 0 HZ2 LYS A 69 13.531 0.343 5.446 1.00 70.31 H new ATOM 0 HZ3 LYS A 69 14.070 1.202 4.084 1.00 70.31 H new ATOM 977 N LEU A 70 7.023 -1.657 2.464 1.00 2.01 N ATOM 978 CA LEU A 70 5.780 -2.432 2.552 1.00 1.21 C ATOM 979 C LEU A 70 5.634 -3.342 1.319 1.00 53.10 C ATOM 980 O LEU A 70 4.665 -4.093 1.201 1.00 12.41 O ATOM 981 CB LEU A 70 4.596 -1.446 2.754 1.00 64.43 C ATOM 982 CG LEU A 70 3.448 -1.827 3.713 1.00 25.44 C ATOM 983 CD1 LEU A 70 2.541 -2.929 3.173 1.00 41.04 C ATOM 984 CD2 LEU A 70 3.945 -2.168 5.113 1.00 30.45 C ATOM 0 H LEU A 70 6.958 -0.875 1.812 1.00 2.01 H new ATOM 0 HA LEU A 70 5.791 -3.103 3.411 1.00 1.21 H new ATOM 0 HB2 LEU A 70 5.013 -0.501 3.102 1.00 64.43 H new ATOM 0 HB3 LEU A 70 4.156 -1.259 1.775 1.00 64.43 H new ATOM 0 HG LEU A 70 2.836 -0.928 3.786 1.00 25.44 H new ATOM 0 HD11 LEU A 70 1.758 -3.144 3.900 1.00 41.04 H new ATOM 0 HD12 LEU A 70 2.088 -2.601 2.237 1.00 41.04 H new ATOM 0 HD13 LEU A 70 3.129 -3.830 2.996 1.00 41.04 H new ATOM 0 HD21 LEU A 70 3.097 -2.429 5.747 1.00 30.45 H new ATOM 0 HD22 LEU A 70 4.631 -3.013 5.060 1.00 30.45 H new ATOM 0 HD23 LEU A 70 4.462 -1.307 5.535 1.00 30.45 H new ATOM 995 N ASP A 71 6.602 -3.341 0.397 1.00 42.02 N ATOM 996 CA ASP A 71 6.528 -4.031 -0.888 1.00 31.55 C ATOM 997 C ASP A 71 7.269 -5.366 -0.910 1.00 33.42 C ATOM 998 O ASP A 71 8.320 -5.504 -0.287 1.00 64.10 O ATOM 999 CB ASP A 71 7.099 -3.114 -1.979 1.00 52.34 C ATOM 1000 CG ASP A 71 7.268 -3.873 -3.294 1.00 65.32 C ATOM 1001 OD1 ASP A 71 6.247 -4.271 -3.887 1.00 10.42 O ATOM 1002 OD2 ASP A 71 8.427 -4.062 -3.739 1.00 44.51 O ATOM 0 H ASP A 71 7.483 -2.845 0.531 1.00 42.02 H new ATOM 0 HA ASP A 71 5.477 -4.257 -1.067 1.00 31.55 H new ATOM 0 HB2 ASP A 71 6.435 -2.263 -2.128 1.00 52.34 H new ATOM 0 HB3 ASP A 71 8.061 -2.715 -1.658 1.00 52.34 H new ATOM 1006 N ASN A 72 6.763 -6.326 -1.697 1.00 2.53 N ATOM 1007 CA ASN A 72 7.245 -7.707 -1.829 1.00 64.20 C ATOM 1008 C ASN A 72 6.968 -8.527 -0.554 1.00 10.25 C ATOM 1009 O ASN A 72 7.504 -9.620 -0.369 1.00 63.30 O ATOM 1010 CB ASN A 72 8.710 -7.733 -2.303 1.00 2.55 C ATOM 1011 CG ASN A 72 9.033 -8.925 -3.193 1.00 42.31 C ATOM 1012 OD1 ASN A 72 8.440 -9.997 -3.106 1.00 50.10 O ATOM 1013 ND2 ASN A 72 9.947 -8.761 -4.135 1.00 12.51 N ATOM 0 H ASN A 72 5.956 -6.147 -2.295 1.00 2.53 H new ATOM 0 HA ASN A 72 6.676 -8.209 -2.611 1.00 64.20 H new ATOM 0 HB2 ASN A 72 8.925 -6.813 -2.847 1.00 2.55 H new ATOM 0 HB3 ASN A 72 9.366 -7.750 -1.433 1.00 2.55 H new ATOM 0 HD21 ASN A 72 10.155 -9.522 -4.782 1.00 12.51 H new ATOM 0 HD22 ASN A 72 10.444 -7.874 -4.214 1.00 12.51 H new ATOM 1019 N THR A 73 6.161 -7.984 0.361 1.00 34.22 N ATOM 1020 CA THR A 73 5.957 -8.500 1.707 1.00 12.11 C ATOM 1021 C THR A 73 4.896 -9.611 1.693 1.00 64.42 C ATOM 1022 O THR A 73 4.140 -9.748 0.727 1.00 71.03 O ATOM 1023 CB THR A 73 5.611 -7.318 2.645 1.00 23.13 C ATOM 1024 OG1 THR A 73 4.378 -6.679 2.341 1.00 53.23 O ATOM 1025 CG2 THR A 73 6.681 -6.225 2.582 1.00 71.30 C ATOM 0 H THR A 73 5.615 -7.143 0.173 1.00 34.22 H new ATOM 0 HA THR A 73 6.866 -8.963 2.092 1.00 12.11 H new ATOM 0 HB THR A 73 5.548 -7.776 3.632 1.00 23.13 H new ATOM 0 HG1 THR A 73 4.554 -5.802 1.940 1.00 53.23 H new ATOM 0 HG21 THR A 73 6.408 -5.410 3.252 1.00 71.30 H new ATOM 0 HG22 THR A 73 7.642 -6.639 2.887 1.00 71.30 H new ATOM 0 HG23 THR A 73 6.756 -5.847 1.562 1.00 71.30 H new ATOM 1033 N LYS A 74 4.819 -10.430 2.746 1.00 23.13 N ATOM 1034 CA LYS A 74 3.697 -11.351 2.925 1.00 43.22 C ATOM 1035 C LYS A 74 2.477 -10.584 3.449 1.00 71.43 C ATOM 1036 O LYS A 74 2.637 -9.540 4.086 1.00 21.51 O ATOM 1037 CB LYS A 74 4.100 -12.494 3.869 1.00 44.20 C ATOM 1038 CG LYS A 74 3.271 -13.763 3.627 1.00 14.25 C ATOM 1039 CD LYS A 74 3.681 -14.552 2.371 1.00 1.34 C ATOM 1040 CE LYS A 74 4.379 -15.859 2.754 1.00 4.55 C ATOM 1041 NZ LYS A 74 4.746 -16.660 1.572 1.00 31.24 N ATOM 0 H LYS A 74 5.520 -10.473 3.486 1.00 23.13 H new ATOM 0 HA LYS A 74 3.428 -11.795 1.966 1.00 43.22 H new ATOM 0 HB2 LYS A 74 5.157 -12.721 3.732 1.00 44.20 H new ATOM 0 HB3 LYS A 74 3.974 -12.171 4.903 1.00 44.20 H new ATOM 0 HG2 LYS A 74 3.360 -14.414 4.497 1.00 14.25 H new ATOM 0 HG3 LYS A 74 2.220 -13.487 3.542 1.00 14.25 H new ATOM 0 HD2 LYS A 74 2.799 -14.769 1.768 1.00 1.34 H new ATOM 0 HD3 LYS A 74 4.346 -13.946 1.756 1.00 1.34 H new ATOM 0 HE2 LYS A 74 5.276 -15.635 3.332 1.00 4.55 H new ATOM 0 HE3 LYS A 74 3.723 -16.444 3.398 1.00 4.55 H new ATOM 0 HZ1 LYS A 74 5.216 -17.536 1.878 1.00 31.24 H new ATOM 0 HZ2 LYS A 74 3.888 -16.897 1.034 1.00 31.24 H new ATOM 0 HZ3 LYS A 74 5.393 -16.113 0.969 1.00 31.24 H new ATOM 1051 N PHE A 75 1.284 -11.127 3.226 1.00 13.31 N ATOM 1052 CA PHE A 75 -0.005 -10.631 3.676 1.00 33.54 C ATOM 1053 C PHE A 75 -0.563 -11.509 4.790 1.00 33.33 C ATOM 1054 O PHE A 75 0.159 -12.379 5.272 1.00 45.23 O ATOM 1055 CB PHE A 75 -0.909 -10.429 2.440 1.00 21.44 C ATOM 1056 CG PHE A 75 -2.194 -9.659 2.657 1.00 10.33 C ATOM 1057 CD1 PHE A 75 -2.201 -8.319 3.088 1.00 4.12 C ATOM 1058 CD2 PHE A 75 -3.410 -10.314 2.420 1.00 50.21 C ATOM 1059 CE1 PHE A 75 -3.430 -7.675 3.324 1.00 70.34 C ATOM 1060 CE2 PHE A 75 -4.631 -9.685 2.668 1.00 32.54 C ATOM 1061 CZ PHE A 75 -4.648 -8.356 3.126 1.00 73.12 C ATOM 0 H PHE A 75 1.190 -11.988 2.687 1.00 13.31 H new ATOM 0 HA PHE A 75 0.075 -9.652 4.148 1.00 33.54 H new ATOM 0 HB2 PHE A 75 -0.329 -9.914 1.674 1.00 21.44 H new ATOM 0 HB3 PHE A 75 -1.164 -11.411 2.040 1.00 21.44 H new ATOM 0 HD1 PHE A 75 -1.271 -7.790 3.236 1.00 4.12 H new ATOM 0 HD2 PHE A 75 -3.402 -11.324 2.038 1.00 50.21 H new ATOM 0 HE1 PHE A 75 -3.440 -6.649 3.660 1.00 70.34 H new ATOM 0 HE2 PHE A 75 -5.558 -10.216 2.509 1.00 32.54 H new ATOM 0 HZ PHE A 75 -5.587 -7.861 3.325 1.00 73.12 H new ATOM 1070 N ARG A 76 -1.783 -11.260 5.274 1.00 73.20 N ATOM 1071 CA ARG A 76 -2.520 -12.143 6.174 1.00 13.13 C ATOM 1072 C ARG A 76 -4.005 -12.006 5.845 1.00 51.40 C ATOM 1073 O ARG A 76 -4.440 -10.945 5.400 1.00 22.41 O ATOM 1074 CB ARG A 76 -2.258 -11.780 7.643 1.00 65.43 C ATOM 1075 CG ARG A 76 -0.805 -12.011 8.061 1.00 21.54 C ATOM 1076 CD ARG A 76 -0.531 -11.792 9.544 1.00 33.32 C ATOM 1077 NE ARG A 76 0.593 -12.647 9.957 1.00 62.54 N ATOM 1078 CZ ARG A 76 0.548 -13.628 10.865 1.00 21.34 C ATOM 1079 NH1 ARG A 76 -0.520 -13.811 11.634 1.00 43.13 N ATOM 1080 NH2 ARG A 76 1.578 -14.452 10.986 1.00 52.44 N ATOM 0 H ARG A 76 -2.299 -10.411 5.041 1.00 73.20 H new ATOM 0 HA ARG A 76 -2.191 -13.173 6.036 1.00 13.13 H new ATOM 0 HB2 ARG A 76 -2.516 -10.733 7.805 1.00 65.43 H new ATOM 0 HB3 ARG A 76 -2.913 -12.373 8.281 1.00 65.43 H new ATOM 0 HG2 ARG A 76 -0.523 -13.031 7.799 1.00 21.54 H new ATOM 0 HG3 ARG A 76 -0.164 -11.345 7.484 1.00 21.54 H new ATOM 0 HD2 ARG A 76 -0.296 -10.744 9.732 1.00 33.32 H new ATOM 0 HD3 ARG A 76 -1.419 -12.029 10.130 1.00 33.32 H new ATOM 0 HE ARG A 76 1.493 -12.475 9.508 1.00 62.54 H new ATOM 0 HH11 ARG A 76 -1.328 -13.196 11.539 1.00 43.13 H new ATOM 0 HH12 ARG A 76 -0.531 -14.566 12.320 1.00 43.13 H new ATOM 0 HH21 ARG A 76 2.397 -14.336 10.389 1.00 52.44 H new ATOM 0 HH22 ARG A 76 1.552 -15.203 11.676 1.00 52.44 H new ATOM 1091 N SER A 77 -4.765 -13.087 5.985 1.00 3.01 N ATOM 1092 CA SER A 77 -6.197 -13.138 5.715 1.00 14.40 C ATOM 1093 C SER A 77 -6.904 -14.028 6.737 1.00 44.03 C ATOM 1094 O SER A 77 -6.270 -14.898 7.345 1.00 14.42 O ATOM 1095 CB SER A 77 -6.439 -13.632 4.282 1.00 65.44 C ATOM 1096 OG SER A 77 -5.542 -14.641 3.864 1.00 53.11 O ATOM 0 H SER A 77 -4.388 -13.981 6.300 1.00 3.01 H new ATOM 0 HA SER A 77 -6.614 -12.135 5.807 1.00 14.40 H new ATOM 0 HB2 SER A 77 -7.458 -14.012 4.206 1.00 65.44 H new ATOM 0 HB3 SER A 77 -6.363 -12.786 3.599 1.00 65.44 H new ATOM 0 HG SER A 77 -5.925 -15.124 3.102 1.00 53.11 H new ATOM 1101 N HIS A 78 -8.222 -13.864 6.891 1.00 72.42 N ATOM 1102 CA HIS A 78 -9.080 -14.585 7.836 1.00 3.23 C ATOM 1103 C HIS A 78 -9.356 -16.050 7.426 1.00 62.22 C ATOM 1104 O HIS A 78 -10.469 -16.560 7.578 1.00 53.32 O ATOM 1105 CB HIS A 78 -10.369 -13.770 8.053 1.00 34.43 C ATOM 1106 CG HIS A 78 -11.057 -14.077 9.361 1.00 25.34 C ATOM 1107 ND1 HIS A 78 -12.368 -14.452 9.552 1.00 61.55 N ATOM 1108 CD2 HIS A 78 -10.477 -14.010 10.595 1.00 72.34 C ATOM 1109 CE1 HIS A 78 -12.564 -14.634 10.868 1.00 31.44 C ATOM 1110 NE2 HIS A 78 -11.427 -14.394 11.545 1.00 21.11 N ATOM 0 H HIS A 78 -8.745 -13.191 6.331 1.00 72.42 H new ATOM 0 HA HIS A 78 -8.550 -14.675 8.784 1.00 3.23 H new ATOM 0 HB2 HIS A 78 -10.129 -12.707 8.018 1.00 34.43 H new ATOM 0 HB3 HIS A 78 -11.059 -13.969 7.232 1.00 34.43 H new ATOM 0 HD2 HIS A 78 -9.460 -13.712 10.801 1.00 72.34 H new ATOM 0 HE1 HIS A 78 -13.500 -14.930 11.318 1.00 31.44 H new ATOM 0 HE2 HIS A 78 -11.286 -14.476 12.552 1.00 21.11 H new ATOM 1117 N GLU A 79 -8.353 -16.726 6.870 1.00 25.42 N ATOM 1118 CA GLU A 79 -8.366 -18.105 6.394 1.00 61.52 C ATOM 1119 C GLU A 79 -7.131 -18.870 6.912 1.00 21.43 C ATOM 1120 O GLU A 79 -6.784 -19.938 6.400 1.00 2.42 O ATOM 1121 CB GLU A 79 -8.498 -18.067 4.858 1.00 64.21 C ATOM 1122 CG GLU A 79 -9.933 -18.326 4.382 1.00 50.34 C ATOM 1123 CD GLU A 79 -10.275 -19.822 4.361 1.00 41.44 C ATOM 1124 OE1 GLU A 79 -9.894 -20.557 5.300 1.00 2.31 O ATOM 1125 OE2 GLU A 79 -10.910 -20.292 3.393 1.00 71.15 O ATOM 0 H GLU A 79 -7.442 -16.290 6.731 1.00 25.42 H new ATOM 0 HA GLU A 79 -9.217 -18.662 6.786 1.00 61.52 H new ATOM 0 HB2 GLU A 79 -8.168 -17.094 4.493 1.00 64.21 H new ATOM 0 HB3 GLU A 79 -7.834 -18.813 4.422 1.00 64.21 H new ATOM 0 HG2 GLU A 79 -10.631 -17.805 5.037 1.00 50.34 H new ATOM 0 HG3 GLU A 79 -10.063 -17.911 3.382 1.00 50.34 H new ATOM 1130 N GLY A 80 -6.456 -18.325 7.937 1.00 45.12 N ATOM 1131 CA GLY A 80 -5.288 -18.933 8.569 1.00 64.23 C ATOM 1132 C GLY A 80 -4.139 -19.130 7.588 1.00 42.11 C ATOM 1133 O GLY A 80 -3.350 -20.066 7.737 1.00 53.22 O ATOM 0 H GLY A 80 -6.717 -17.431 8.353 1.00 45.12 H new ATOM 0 HA2 GLY A 80 -4.955 -18.304 9.394 1.00 64.23 H new ATOM 0 HA3 GLY A 80 -5.568 -19.896 8.996 1.00 64.23 H new ATOM 1137 N GLU A 81 -4.058 -18.265 6.577 1.00 23.35 N ATOM 1138 CA GLU A 81 -3.140 -18.348 5.465 1.00 64.43 C ATOM 1139 C GLU A 81 -2.554 -16.985 5.140 1.00 23.23 C ATOM 1140 O GLU A 81 -2.911 -15.982 5.772 1.00 51.43 O ATOM 1141 CB GLU A 81 -3.835 -18.987 4.263 1.00 45.04 C ATOM 1142 CG GLU A 81 -5.163 -18.322 3.842 1.00 13.40 C ATOM 1143 CD GLU A 81 -5.119 -17.592 2.504 1.00 24.11 C ATOM 1144 OE1 GLU A 81 -4.143 -16.882 2.182 1.00 61.23 O ATOM 1145 OE2 GLU A 81 -6.102 -17.756 1.734 1.00 71.13 O ATOM 0 H GLU A 81 -4.667 -17.449 6.518 1.00 23.35 H new ATOM 0 HA GLU A 81 -2.301 -18.987 5.740 1.00 64.43 H new ATOM 0 HB2 GLU A 81 -3.151 -18.965 3.414 1.00 45.04 H new ATOM 0 HB3 GLU A 81 -4.028 -20.035 4.490 1.00 45.04 H new ATOM 0 HG2 GLU A 81 -5.938 -19.088 3.796 1.00 13.40 H new ATOM 0 HG3 GLU A 81 -5.460 -17.614 4.616 1.00 13.40 H new ATOM 1150 N THR A 82 -1.598 -16.967 4.211 1.00 43.20 N ATOM 1151 CA THR A 82 -0.990 -15.747 3.728 1.00 73.31 C ATOM 1152 C THR A 82 -0.681 -15.922 2.242 1.00 73.31 C ATOM 1153 O THR A 82 -0.210 -17.001 1.866 1.00 32.43 O ATOM 1154 CB THR A 82 0.272 -15.390 4.528 1.00 10.35 C ATOM 1155 OG1 THR A 82 1.334 -16.242 4.122 1.00 24.15 O ATOM 1156 CG2 THR A 82 0.143 -15.580 6.044 1.00 45.14 C ATOM 0 H THR A 82 -1.227 -17.811 3.775 1.00 43.20 H new ATOM 0 HA THR A 82 -1.681 -14.915 3.863 1.00 73.31 H new ATOM 0 HB THR A 82 0.447 -14.333 4.327 1.00 10.35 H new ATOM 0 HG1 THR A 82 2.028 -16.253 4.814 1.00 24.15 H new ATOM 0 HG21 THR A 82 1.081 -15.304 6.526 1.00 45.14 H new ATOM 0 HG22 THR A 82 -0.660 -14.948 6.423 1.00 45.14 H new ATOM 0 HG23 THR A 82 -0.084 -16.624 6.262 1.00 45.14 H new ATOM 1164 N ALA A 83 -0.749 -14.847 1.460 1.00 50.34 N ATOM 1165 CA ALA A 83 -0.133 -14.744 0.140 1.00 74.41 C ATOM 1166 C ALA A 83 0.888 -13.597 0.167 1.00 50.32 C ATOM 1167 O ALA A 83 1.045 -12.958 1.209 1.00 53.24 O ATOM 1168 CB ALA A 83 -1.236 -14.600 -0.918 1.00 43.13 C ATOM 0 H ALA A 83 -1.248 -14.001 1.735 1.00 50.34 H new ATOM 0 HA ALA A 83 0.422 -15.642 -0.131 1.00 74.41 H new ATOM 0 HB1 ALA A 83 -0.784 -14.522 -1.907 1.00 43.13 H new ATOM 0 HB2 ALA A 83 -1.888 -15.473 -0.885 1.00 43.13 H new ATOM 0 HB3 ALA A 83 -1.820 -13.702 -0.715 1.00 43.13 H new ATOM 1174 N TYR A 84 1.644 -13.342 -0.907 1.00 50.53 N ATOM 1175 CA TYR A 84 2.638 -12.268 -0.955 1.00 74.32 C ATOM 1176 C TYR A 84 2.163 -11.141 -1.873 1.00 61.23 C ATOM 1177 O TYR A 84 1.451 -11.409 -2.842 1.00 23.34 O ATOM 1178 CB TYR A 84 3.986 -12.833 -1.411 1.00 30.35 C ATOM 1179 CG TYR A 84 4.109 -12.981 -2.913 1.00 41.41 C ATOM 1180 CD1 TYR A 84 3.623 -14.134 -3.564 1.00 24.03 C ATOM 1181 CD2 TYR A 84 4.581 -11.886 -3.662 1.00 24.22 C ATOM 1182 CE1 TYR A 84 3.608 -14.188 -4.971 1.00 61.04 C ATOM 1183 CE2 TYR A 84 4.532 -11.925 -5.061 1.00 2.21 C ATOM 1184 CZ TYR A 84 4.061 -13.079 -5.724 1.00 70.42 C ATOM 1185 OH TYR A 84 4.077 -13.111 -7.085 1.00 5.30 O ATOM 0 H TYR A 84 1.582 -13.879 -1.772 1.00 50.53 H new ATOM 0 HA TYR A 84 2.764 -11.847 0.042 1.00 74.32 H new ATOM 0 HB2 TYR A 84 4.783 -12.181 -1.053 1.00 30.35 H new ATOM 0 HB3 TYR A 84 4.138 -13.807 -0.945 1.00 30.35 H new ATOM 0 HD1 TYR A 84 3.264 -14.972 -2.986 1.00 24.03 H new ATOM 0 HD2 TYR A 84 4.980 -11.018 -3.159 1.00 24.22 H new ATOM 0 HE1 TYR A 84 3.251 -15.074 -5.475 1.00 61.04 H new ATOM 0 HE2 TYR A 84 4.856 -11.069 -5.635 1.00 2.21 H new ATOM 0 HH TYR A 84 4.419 -12.259 -7.428 1.00 5.30 H new ATOM 1194 N ILE A 85 2.556 -9.895 -1.616 1.00 21.14 N ATOM 1195 CA ILE A 85 2.063 -8.740 -2.360 1.00 64.55 C ATOM 1196 C ILE A 85 3.191 -7.918 -2.957 1.00 23.42 C ATOM 1197 O ILE A 85 4.323 -7.919 -2.479 1.00 21.25 O ATOM 1198 CB ILE A 85 1.140 -7.861 -1.492 1.00 71.21 C ATOM 1199 CG1 ILE A 85 1.821 -7.376 -0.192 1.00 13.02 C ATOM 1200 CG2 ILE A 85 -0.177 -8.602 -1.235 1.00 5.34 C ATOM 1201 CD1 ILE A 85 1.044 -6.271 0.529 1.00 4.24 C ATOM 0 H ILE A 85 3.226 -9.659 -0.885 1.00 21.14 H new ATOM 0 HA ILE A 85 1.474 -9.131 -3.190 1.00 64.55 H new ATOM 0 HB ILE A 85 0.918 -6.947 -2.043 1.00 71.21 H new ATOM 0 HG12 ILE A 85 1.943 -8.223 0.483 1.00 13.02 H new ATOM 0 HG13 ILE A 85 2.820 -7.011 -0.429 1.00 13.02 H new ATOM 0 HG21 ILE A 85 -0.830 -7.981 -0.621 1.00 5.34 H new ATOM 0 HG22 ILE A 85 -0.666 -8.815 -2.185 1.00 5.34 H new ATOM 0 HG23 ILE A 85 0.028 -9.538 -0.715 1.00 5.34 H new ATOM 0 HD11 ILE A 85 1.580 -5.979 1.432 1.00 4.24 H new ATOM 0 HD12 ILE A 85 0.945 -5.407 -0.129 1.00 4.24 H new ATOM 0 HD13 ILE A 85 0.054 -6.638 0.797 1.00 4.24 H new ATOM 1212 N ARG A 86 2.848 -7.142 -3.979 1.00 54.41 N ATOM 1213 CA ARG A 86 3.645 -6.058 -4.523 1.00 74.24 C ATOM 1214 C ARG A 86 2.839 -4.786 -4.318 1.00 41.02 C ATOM 1215 O ARG A 86 1.628 -4.809 -4.530 1.00 4.14 O ATOM 1216 CB ARG A 86 3.922 -6.326 -6.008 1.00 71.32 C ATOM 1217 CG ARG A 86 4.850 -7.533 -6.204 1.00 13.10 C ATOM 1218 CD ARG A 86 6.333 -7.182 -6.004 1.00 5.32 C ATOM 1219 NE ARG A 86 6.999 -6.844 -7.272 1.00 73.02 N ATOM 1220 CZ ARG A 86 7.889 -7.584 -7.946 1.00 4.24 C ATOM 1221 NH1 ARG A 86 8.211 -8.800 -7.526 1.00 3.24 N ATOM 1222 NH2 ARG A 86 8.463 -7.124 -9.048 1.00 30.34 N ATOM 0 H ARG A 86 1.963 -7.261 -4.472 1.00 54.41 H new ATOM 0 HA ARG A 86 4.613 -5.967 -4.030 1.00 74.24 H new ATOM 0 HB2 ARG A 86 2.980 -6.503 -6.528 1.00 71.32 H new ATOM 0 HB3 ARG A 86 4.374 -5.443 -6.459 1.00 71.32 H new ATOM 0 HG2 ARG A 86 4.569 -8.319 -5.503 1.00 13.10 H new ATOM 0 HG3 ARG A 86 4.709 -7.935 -7.207 1.00 13.10 H new ATOM 0 HD2 ARG A 86 6.416 -6.341 -5.316 1.00 5.32 H new ATOM 0 HD3 ARG A 86 6.845 -8.025 -5.540 1.00 5.32 H new ATOM 0 HE ARG A 86 6.755 -5.944 -7.685 1.00 73.02 H new ATOM 0 HH11 ARG A 86 7.780 -9.179 -6.683 1.00 3.24 H new ATOM 0 HH12 ARG A 86 8.890 -9.356 -8.046 1.00 3.24 H new ATOM 0 HH21 ARG A 86 8.229 -6.194 -9.395 1.00 30.34 H new ATOM 0 HH22 ARG A 86 9.139 -7.700 -9.550 1.00 30.34 H new ATOM 1233 N VAL A 87 3.480 -3.709 -3.889 1.00 52.25 N ATOM 1234 CA VAL A 87 2.877 -2.395 -3.723 1.00 12.12 C ATOM 1235 C VAL A 87 3.446 -1.526 -4.839 1.00 64.31 C ATOM 1236 O VAL A 87 4.658 -1.519 -5.068 1.00 13.00 O ATOM 1237 CB VAL A 87 3.187 -1.848 -2.315 1.00 30.34 C ATOM 1238 CG1 VAL A 87 2.668 -0.415 -2.138 1.00 13.24 C ATOM 1239 CG2 VAL A 87 2.564 -2.739 -1.226 1.00 32.13 C ATOM 0 H VAL A 87 4.469 -3.727 -3.638 1.00 52.25 H new ATOM 0 HA VAL A 87 1.790 -2.419 -3.797 1.00 12.12 H new ATOM 0 HB VAL A 87 4.272 -1.848 -2.212 1.00 30.34 H new ATOM 0 HG11 VAL A 87 2.905 -0.064 -1.134 1.00 13.24 H new ATOM 0 HG12 VAL A 87 3.142 0.237 -2.872 1.00 13.24 H new ATOM 0 HG13 VAL A 87 1.588 -0.399 -2.283 1.00 13.24 H new ATOM 0 HG21 VAL A 87 2.798 -2.330 -0.243 1.00 32.13 H new ATOM 0 HG22 VAL A 87 1.482 -2.771 -1.357 1.00 32.13 H new ATOM 0 HG23 VAL A 87 2.969 -3.748 -1.305 1.00 32.13 H new ATOM 1249 N LYS A 88 2.572 -0.823 -5.552 1.00 25.54 N ATOM 1250 CA LYS A 88 2.912 0.081 -6.640 1.00 12.24 C ATOM 1251 C LYS A 88 2.052 1.328 -6.512 1.00 73.23 C ATOM 1252 O LYS A 88 1.108 1.363 -5.726 1.00 22.43 O ATOM 1253 CB LYS A 88 2.708 -0.608 -7.998 1.00 53.45 C ATOM 1254 CG LYS A 88 1.319 -1.241 -8.147 1.00 52.15 C ATOM 1255 CD LYS A 88 1.090 -1.778 -9.556 1.00 72.11 C ATOM 1256 CE LYS A 88 -0.366 -2.243 -9.662 1.00 73.21 C ATOM 1257 NZ LYS A 88 -0.721 -2.644 -11.033 1.00 24.20 N ATOM 0 H LYS A 88 1.568 -0.871 -5.379 1.00 25.54 H new ATOM 0 HA LYS A 88 3.963 0.362 -6.582 1.00 12.24 H new ATOM 0 HB2 LYS A 88 2.856 0.121 -8.795 1.00 53.45 H new ATOM 0 HB3 LYS A 88 3.468 -1.379 -8.126 1.00 53.45 H new ATOM 0 HG2 LYS A 88 1.210 -2.052 -7.427 1.00 52.15 H new ATOM 0 HG3 LYS A 88 0.555 -0.500 -7.912 1.00 52.15 H new ATOM 0 HD2 LYS A 88 1.296 -1.004 -10.296 1.00 72.11 H new ATOM 0 HD3 LYS A 88 1.769 -2.605 -9.762 1.00 72.11 H new ATOM 0 HE2 LYS A 88 -0.528 -3.082 -8.986 1.00 73.21 H new ATOM 0 HE3 LYS A 88 -1.027 -1.440 -9.337 1.00 73.21 H new ATOM 0 HZ1 LYS A 88 -1.714 -2.951 -11.059 1.00 24.20 H new ATOM 0 HZ2 LYS A 88 -0.592 -1.836 -11.675 1.00 24.20 H new ATOM 0 HZ3 LYS A 88 -0.108 -3.428 -11.335 1.00 24.20 H new ATOM 1267 N VAL A 89 2.385 2.366 -7.264 1.00 73.32 N ATOM 1268 CA VAL A 89 1.648 3.616 -7.259 1.00 44.05 C ATOM 1269 C VAL A 89 0.527 3.480 -8.292 1.00 14.12 C ATOM 1270 O VAL A 89 0.524 2.580 -9.141 1.00 33.54 O ATOM 1271 CB VAL A 89 2.638 4.793 -7.458 1.00 74.55 C ATOM 1272 CG1 VAL A 89 2.007 6.179 -7.260 1.00 53.02 C ATOM 1273 CG2 VAL A 89 3.777 4.721 -6.421 1.00 73.13 C ATOM 0 H VAL A 89 3.182 2.362 -7.900 1.00 73.32 H new ATOM 0 HA VAL A 89 1.161 3.841 -6.310 1.00 44.05 H new ATOM 0 HB VAL A 89 2.982 4.686 -8.487 1.00 74.55 H new ATOM 0 HG11 VAL A 89 2.763 6.949 -7.416 1.00 53.02 H new ATOM 0 HG12 VAL A 89 1.197 6.316 -7.976 1.00 53.02 H new ATOM 0 HG13 VAL A 89 1.613 6.258 -6.247 1.00 53.02 H new ATOM 0 HG21 VAL A 89 4.463 5.554 -6.575 1.00 73.13 H new ATOM 0 HG22 VAL A 89 3.358 4.777 -5.416 1.00 73.13 H new ATOM 0 HG23 VAL A 89 4.316 3.781 -6.538 1.00 73.13 H new ATOM 1283 N ASP A 90 -0.469 4.347 -8.162 1.00 53.35 N ATOM 1284 CA ASP A 90 -1.341 4.712 -9.264 1.00 73.22 C ATOM 1285 C ASP A 90 -0.628 5.863 -9.942 1.00 33.44 C ATOM 1286 O ASP A 90 0.160 5.625 -10.885 1.00 31.42 O ATOM 1287 CB ASP A 90 -2.735 5.110 -8.754 1.00 64.31 C ATOM 1288 CG ASP A 90 -3.713 5.455 -9.892 1.00 33.42 C ATOM 1289 OD1 ASP A 90 -3.347 6.083 -10.917 1.00 22.10 O ATOM 1290 OD2 ASP A 90 -4.878 4.994 -9.796 1.00 30.13 O ATOM 0 H ASP A 90 -0.693 4.817 -7.285 1.00 53.35 H new ATOM 0 HA ASP A 90 -1.518 3.887 -9.955 1.00 73.22 H new ATOM 0 HB2 ASP A 90 -3.147 4.292 -8.163 1.00 64.31 H new ATOM 0 HB3 ASP A 90 -2.642 5.969 -8.089 1.00 64.31 H new