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 21 SER OG : rot 51:sc= 0.661 USER MOD Set 1.2: A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 65 TYR OH : rot 180:sc= 0.723 USER MOD Set 2.2: A 69 LYS NZ :NH3+ -174:sc= 0.822 (180deg=0) USER MOD Set 3.1: A 48 TYR OH : rot 118:sc= 0.623 USER MOD Set 3.2: A 52 THR OG1 : rot -68:sc= 1.64 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.21 K(o=-1.2,f=-0.5) 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 X(o=0,f=-0.0078) USER MOD Single : A 33 LYS NZ :NH3+ -126:sc= 1.28 (180deg=-0.365) USER MOD Single : A 35 HIS : no HD1:sc= -1.52! C(o=-1.5!,f=-1.6!) USER MOD Single : A 36 MET CE :methyl -162:sc= -0.958 (180deg=-1.33) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : 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 -160:sc= -0.735 (180deg=-1.93!) USER MOD Single : A 64 THR OG1 : rot 80:sc= 1.08 USER MOD Single : A 72 ASN : amide:sc= 0.955 K(o=0.96,f=-0.01) USER MOD Single : A 73 THR OG1 : rot 160:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot -9:sc= 0.409 USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 82 THR OG1 : rot -150:sc= -0.363 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -5.287 11.599 -6.912 1.00 1.21 N ATOM 180 CA SER A 14 -4.353 12.549 -6.324 1.00 64.40 C ATOM 181 C SER A 14 -2.989 11.846 -6.271 1.00 12.44 C ATOM 182 O SER A 14 -2.833 10.734 -6.777 1.00 63.54 O ATOM 183 CB SER A 14 -4.854 12.982 -4.930 1.00 54.33 C ATOM 184 OG SER A 14 -5.911 13.919 -5.040 1.00 53.24 O ATOM 0 HA SER A 14 -4.267 13.463 -6.912 1.00 64.40 H new ATOM 0 HB2 SER A 14 -5.194 12.108 -4.374 1.00 54.33 H new ATOM 0 HB3 SER A 14 -4.032 13.420 -4.364 1.00 54.33 H new ATOM 0 HG SER A 14 -6.213 14.178 -4.144 1.00 53.24 H new ATOM 189 N GLU A 15 -1.967 12.509 -5.740 1.00 73.13 N ATOM 190 CA GLU A 15 -0.580 12.051 -5.693 1.00 40.24 C ATOM 191 C GLU A 15 -0.309 11.132 -4.486 1.00 75.22 C ATOM 192 O GLU A 15 0.811 11.114 -3.974 1.00 12.12 O ATOM 193 CB GLU A 15 0.331 13.294 -5.650 1.00 32.14 C ATOM 194 CG GLU A 15 0.320 14.130 -6.937 1.00 44.02 C ATOM 195 CD GLU A 15 1.186 15.382 -6.794 1.00 3.34 C ATOM 196 OE1 GLU A 15 2.255 15.333 -6.147 1.00 53.12 O ATOM 197 OE2 GLU A 15 0.840 16.443 -7.359 1.00 22.50 O ATOM 0 H GLU A 15 -2.088 13.426 -5.309 1.00 73.13 H new ATOM 0 HA GLU A 15 -0.372 11.454 -6.581 1.00 40.24 H new ATOM 0 HB2 GLU A 15 0.024 13.927 -4.817 1.00 32.14 H new ATOM 0 HB3 GLU A 15 1.353 12.974 -5.447 1.00 32.14 H new ATOM 0 HG2 GLU A 15 0.684 13.526 -7.768 1.00 44.02 H new ATOM 0 HG3 GLU A 15 -0.703 14.419 -7.177 1.00 44.02 H new ATOM 202 N ASN A 16 -1.313 10.452 -3.922 1.00 61.14 N ATOM 203 CA ASN A 16 -1.167 9.752 -2.638 1.00 12.11 C ATOM 204 C ASN A 16 -1.632 8.303 -2.750 1.00 21.24 C ATOM 205 O ASN A 16 -2.025 7.691 -1.755 1.00 2.11 O ATOM 206 CB ASN A 16 -1.861 10.495 -1.470 1.00 63.14 C ATOM 207 CG ASN A 16 -1.943 12.011 -1.567 1.00 53.34 C ATOM 208 OD1 ASN A 16 -2.983 12.595 -1.276 1.00 55.01 O ATOM 209 ND2 ASN A 16 -0.877 12.704 -1.944 1.00 13.14 N ATOM 0 H ASN A 16 -2.241 10.371 -4.336 1.00 61.14 H new ATOM 0 HA ASN A 16 -0.104 9.744 -2.398 1.00 12.11 H new ATOM 0 HB2 ASN A 16 -2.875 10.106 -1.376 1.00 63.14 H new ATOM 0 HB3 ASN A 16 -1.336 10.242 -0.549 1.00 63.14 H new ATOM 0 HD21 ASN A 16 -0.921 13.722 -1.992 1.00 13.14 H new ATOM 0 HD22 ASN A 16 -0.013 12.219 -2.186 1.00 13.14 H new ATOM 215 N ARG A 17 -1.624 7.734 -3.958 1.00 40.20 N ATOM 216 CA ARG A 17 -2.423 6.560 -4.284 1.00 54.00 C ATOM 217 C ARG A 17 -1.537 5.396 -4.726 1.00 72.54 C ATOM 218 O ARG A 17 -0.789 5.523 -5.700 1.00 3.24 O ATOM 219 CB ARG A 17 -3.486 6.976 -5.321 1.00 13.11 C ATOM 220 CG ARG A 17 -4.869 6.398 -4.994 1.00 74.12 C ATOM 221 CD ARG A 17 -5.396 5.486 -6.089 1.00 43.24 C ATOM 222 NE ARG A 17 -6.758 5.055 -5.765 1.00 4.32 N ATOM 223 CZ ARG A 17 -7.640 4.568 -6.634 1.00 22.43 C ATOM 224 NH1 ARG A 17 -7.268 4.272 -7.875 1.00 2.21 N ATOM 225 NH2 ARG A 17 -8.890 4.391 -6.246 1.00 25.45 N ATOM 0 H ARG A 17 -1.061 8.078 -4.736 1.00 40.20 H new ATOM 0 HA ARG A 17 -2.946 6.186 -3.404 1.00 54.00 H new ATOM 0 HB2 ARG A 17 -3.548 8.064 -5.359 1.00 13.11 H new ATOM 0 HB3 ARG A 17 -3.178 6.639 -6.311 1.00 13.11 H new ATOM 0 HG2 ARG A 17 -4.814 5.842 -4.058 1.00 74.12 H new ATOM 0 HG3 ARG A 17 -5.573 7.216 -4.838 1.00 74.12 H new ATOM 0 HD2 ARG A 17 -5.388 6.009 -7.045 1.00 43.24 H new ATOM 0 HD3 ARG A 17 -4.746 4.618 -6.196 1.00 43.24 H new ATOM 0 HE ARG A 17 -7.055 5.135 -4.792 1.00 4.32 H new ATOM 0 HH11 ARG A 17 -6.301 4.418 -8.166 1.00 2.21 H new ATOM 0 HH12 ARG A 17 -7.949 3.899 -8.536 1.00 2.21 H new ATOM 0 HH21 ARG A 17 -9.166 4.627 -5.293 1.00 25.45 H new ATOM 0 HH22 ARG A 17 -9.579 4.019 -6.899 1.00 25.45 H new ATOM 236 N VAL A 18 -1.629 4.266 -4.028 1.00 12.34 N ATOM 237 CA VAL A 18 -0.966 3.005 -4.338 1.00 23.12 C ATOM 238 C VAL A 18 -2.016 1.886 -4.379 1.00 54.13 C ATOM 239 O VAL A 18 -3.092 2.010 -3.805 1.00 50.34 O ATOM 240 CB VAL A 18 0.186 2.727 -3.331 1.00 35.54 C ATOM 241 CG1 VAL A 18 1.437 3.547 -3.644 1.00 12.42 C ATOM 242 CG2 VAL A 18 -0.137 2.948 -1.849 1.00 60.20 C ATOM 0 H VAL A 18 -2.200 4.204 -3.185 1.00 12.34 H new ATOM 0 HA VAL A 18 -0.497 3.056 -5.321 1.00 23.12 H new ATOM 0 HB VAL A 18 0.351 1.659 -3.473 1.00 35.54 H new ATOM 0 HG11 VAL A 18 2.214 3.319 -2.914 1.00 12.42 H new ATOM 0 HG12 VAL A 18 1.794 3.299 -4.643 1.00 12.42 H new ATOM 0 HG13 VAL A 18 1.197 4.609 -3.598 1.00 12.42 H new ATOM 0 HG21 VAL A 18 0.743 2.722 -1.247 1.00 60.20 H new ATOM 0 HG22 VAL A 18 -0.428 3.987 -1.691 1.00 60.20 H new ATOM 0 HG23 VAL A 18 -0.956 2.293 -1.554 1.00 60.20 H new ATOM 252 N VAL A 19 -1.717 0.763 -5.024 1.00 45.01 N ATOM 253 CA VAL A 19 -2.586 -0.396 -5.228 1.00 51.13 C ATOM 254 C VAL A 19 -1.768 -1.649 -4.980 1.00 73.50 C ATOM 255 O VAL A 19 -0.574 -1.557 -4.693 1.00 30.41 O ATOM 256 CB VAL A 19 -3.066 -0.350 -6.683 1.00 43.24 C ATOM 257 CG1 VAL A 19 -3.804 0.942 -7.048 1.00 74.13 C ATOM 258 CG2 VAL A 19 -1.968 -0.563 -7.702 1.00 73.50 C ATOM 0 H VAL A 19 -0.799 0.627 -5.448 1.00 45.01 H new ATOM 0 HA VAL A 19 -3.442 -0.392 -4.553 1.00 51.13 H new ATOM 0 HB VAL A 19 -3.761 -1.189 -6.730 1.00 43.24 H new ATOM 0 HG11 VAL A 19 -4.113 0.902 -8.092 1.00 74.13 H new ATOM 0 HG12 VAL A 19 -4.683 1.050 -6.413 1.00 74.13 H new ATOM 0 HG13 VAL A 19 -3.141 1.794 -6.898 1.00 74.13 H new ATOM 0 HG21 VAL A 19 -2.389 -0.516 -8.706 1.00 73.50 H new ATOM 0 HG22 VAL A 19 -1.211 0.213 -7.589 1.00 73.50 H new ATOM 0 HG23 VAL A 19 -1.511 -1.540 -7.546 1.00 73.50 H new ATOM 268 N VAL A 20 -2.401 -2.812 -5.054 1.00 62.44 N ATOM 269 CA VAL A 20 -1.855 -4.004 -4.485 1.00 24.31 C ATOM 270 C VAL A 20 -2.038 -5.136 -5.498 1.00 62.10 C ATOM 271 O VAL A 20 -2.926 -5.045 -6.352 1.00 65.24 O ATOM 272 CB VAL A 20 -2.612 -4.199 -3.165 1.00 64.31 C ATOM 273 CG1 VAL A 20 -2.876 -2.955 -2.303 1.00 32.31 C ATOM 274 CG2 VAL A 20 -3.561 -5.371 -2.929 1.00 13.22 C ATOM 0 H VAL A 20 -3.304 -2.940 -5.512 1.00 62.44 H new ATOM 0 HA VAL A 20 -0.787 -3.969 -4.271 1.00 24.31 H new ATOM 0 HB VAL A 20 -1.736 -4.692 -2.743 1.00 64.31 H new ATOM 0 HG11 VAL A 20 -3.418 -3.244 -1.403 1.00 32.31 H new ATOM 0 HG12 VAL A 20 -1.927 -2.498 -2.023 1.00 32.31 H new ATOM 0 HG13 VAL A 20 -3.470 -2.239 -2.870 1.00 32.31 H new ATOM 0 HG21 VAL A 20 -3.981 -5.302 -1.926 1.00 13.22 H new ATOM 0 HG22 VAL A 20 -4.366 -5.340 -3.663 1.00 13.22 H new ATOM 0 HG23 VAL A 20 -3.014 -6.308 -3.030 1.00 13.22 H new ATOM 284 N SER A 21 -1.256 -6.213 -5.389 1.00 22.34 N ATOM 285 CA SER A 21 -1.273 -7.331 -6.329 1.00 54.20 C ATOM 286 C SER A 21 -0.827 -8.613 -5.631 1.00 30.13 C ATOM 287 O SER A 21 -0.294 -8.542 -4.528 1.00 10.12 O ATOM 288 CB SER A 21 -0.377 -7.045 -7.548 1.00 13.42 C ATOM 289 OG SER A 21 0.278 -5.784 -7.531 1.00 64.12 O ATOM 0 H SER A 21 -0.583 -6.332 -4.632 1.00 22.34 H new ATOM 0 HA SER A 21 -2.295 -7.459 -6.686 1.00 54.20 H new ATOM 0 HB2 SER A 21 0.378 -7.828 -7.617 1.00 13.42 H new ATOM 0 HB3 SER A 21 -0.986 -7.109 -8.450 1.00 13.42 H new ATOM 0 HG SER A 21 0.738 -5.666 -6.674 1.00 64.12 H new ATOM 294 N GLY A 22 -0.981 -9.774 -6.270 1.00 24.33 N ATOM 295 CA GLY A 22 -0.579 -11.067 -5.723 1.00 12.44 C ATOM 296 C GLY A 22 -1.460 -11.551 -4.568 1.00 14.15 C ATOM 297 O GLY A 22 -1.090 -12.503 -3.885 1.00 10.52 O ATOM 0 H GLY A 22 -1.396 -9.841 -7.199 1.00 24.33 H new ATOM 0 HA2 GLY A 22 -0.600 -11.810 -6.520 1.00 12.44 H new ATOM 0 HA3 GLY A 22 0.453 -11.000 -5.377 1.00 12.44 H new ATOM 301 N LEU A 23 -2.605 -10.907 -4.316 1.00 41.40 N ATOM 302 CA LEU A 23 -3.469 -11.243 -3.187 1.00 23.05 C ATOM 303 C LEU A 23 -3.957 -12.687 -3.276 1.00 23.12 C ATOM 304 O LEU A 23 -4.213 -13.171 -4.381 1.00 72.30 O ATOM 305 CB LEU A 23 -4.706 -10.340 -3.147 1.00 65.32 C ATOM 306 CG LEU A 23 -4.453 -8.969 -2.517 1.00 13.43 C ATOM 307 CD1 LEU A 23 -5.460 -8.004 -3.117 1.00 54.32 C ATOM 308 CD2 LEU A 23 -4.634 -8.998 -1.005 1.00 2.11 C ATOM 0 H LEU A 23 -2.955 -10.140 -4.890 1.00 41.40 H new ATOM 0 HA LEU A 23 -2.870 -11.102 -2.287 1.00 23.05 H new ATOM 0 HB2 LEU A 23 -5.074 -10.200 -4.163 1.00 65.32 H new ATOM 0 HB3 LEU A 23 -5.495 -10.845 -2.589 1.00 65.32 H new ATOM 0 HG LEU A 23 -3.426 -8.666 -2.718 1.00 13.43 H new ATOM 0 HD11 LEU A 23 -5.311 -7.012 -2.691 1.00 54.32 H new ATOM 0 HD12 LEU A 23 -5.322 -7.960 -4.197 1.00 54.32 H new ATOM 0 HD13 LEU A 23 -6.470 -8.347 -2.894 1.00 54.32 H new ATOM 0 HD21 LEU A 23 -4.445 -8.005 -0.597 1.00 2.11 H new ATOM 0 HD22 LEU A 23 -5.654 -9.301 -0.766 1.00 2.11 H new ATOM 0 HD23 LEU A 23 -3.933 -9.709 -0.568 1.00 2.11 H new ATOM 319 N PRO A 24 -4.181 -13.331 -2.123 1.00 50.11 N ATOM 320 CA PRO A 24 -4.870 -14.604 -2.045 1.00 50.22 C ATOM 321 C PRO A 24 -6.384 -14.408 -2.248 1.00 25.14 C ATOM 322 O PRO A 24 -6.878 -13.270 -2.213 1.00 13.52 O ATOM 323 CB PRO A 24 -4.540 -15.086 -0.633 1.00 62.03 C ATOM 324 CG PRO A 24 -4.598 -13.794 0.168 1.00 70.22 C ATOM 325 CD PRO A 24 -3.907 -12.832 -0.783 1.00 72.00 C ATOM 0 HA PRO A 24 -4.568 -15.319 -2.810 1.00 50.22 H new ATOM 0 HB2 PRO A 24 -5.261 -15.820 -0.274 1.00 62.03 H new ATOM 0 HB3 PRO A 24 -3.557 -15.553 -0.582 1.00 62.03 H new ATOM 0 HG2 PRO A 24 -5.622 -13.491 0.389 1.00 70.22 H new ATOM 0 HG3 PRO A 24 -4.077 -13.876 1.122 1.00 70.22 H new ATOM 0 HD2 PRO A 24 -4.288 -11.818 -0.658 1.00 72.00 H new ATOM 0 HD3 PRO A 24 -2.835 -12.796 -0.591 1.00 72.00 H new ATOM 330 N PRO A 25 -7.149 -15.499 -2.410 1.00 70.43 N ATOM 331 CA PRO A 25 -8.572 -15.424 -2.706 1.00 30.02 C ATOM 332 C PRO A 25 -9.416 -14.847 -1.564 1.00 12.22 C ATOM 333 O PRO A 25 -10.357 -14.104 -1.833 1.00 34.15 O ATOM 334 CB PRO A 25 -8.996 -16.850 -3.061 1.00 10.54 C ATOM 335 CG PRO A 25 -7.908 -17.743 -2.475 1.00 61.43 C ATOM 336 CD PRO A 25 -6.668 -16.867 -2.533 1.00 65.02 C ATOM 0 HA PRO A 25 -8.744 -14.728 -3.527 1.00 30.02 H new ATOM 0 HB2 PRO A 25 -9.972 -17.088 -2.638 1.00 10.54 H new ATOM 0 HB3 PRO A 25 -9.075 -16.981 -4.140 1.00 10.54 H new ATOM 0 HG2 PRO A 25 -8.141 -18.043 -1.453 1.00 61.43 H new ATOM 0 HG3 PRO A 25 -7.782 -18.657 -3.055 1.00 61.43 H new ATOM 0 HD2 PRO A 25 -5.976 -17.113 -1.727 1.00 65.02 H new ATOM 0 HD3 PRO A 25 -6.130 -17.011 -3.470 1.00 65.02 H new ATOM 341 N SER A 26 -9.105 -15.134 -0.297 1.00 42.31 N ATOM 342 CA SER A 26 -9.936 -14.742 0.841 1.00 25.01 C ATOM 343 C SER A 26 -9.351 -13.508 1.549 1.00 64.32 C ATOM 344 O SER A 26 -9.449 -13.356 2.775 1.00 23.32 O ATOM 345 CB SER A 26 -10.139 -15.963 1.749 1.00 51.54 C ATOM 346 OG SER A 26 -11.435 -15.964 2.314 1.00 41.32 O ATOM 0 H SER A 26 -8.265 -15.648 -0.032 1.00 42.31 H new ATOM 0 HA SER A 26 -10.925 -14.426 0.509 1.00 25.01 H new ATOM 0 HB2 SER A 26 -9.988 -16.877 1.175 1.00 51.54 H new ATOM 0 HB3 SER A 26 -9.392 -15.959 2.543 1.00 51.54 H new ATOM 0 HG SER A 26 -11.541 -16.752 2.887 1.00 41.32 H new ATOM 351 N GLY A 27 -8.708 -12.613 0.794 1.00 51.51 N ATOM 352 CA GLY A 27 -8.399 -11.284 1.253 1.00 14.54 C ATOM 353 C GLY A 27 -9.674 -10.451 1.317 1.00 3.34 C ATOM 354 O GLY A 27 -10.762 -10.858 0.912 1.00 61.04 O ATOM 0 H GLY A 27 -8.391 -12.805 -0.156 1.00 51.51 H new ATOM 0 HA2 GLY A 27 -7.933 -11.328 2.237 1.00 14.54 H new ATOM 0 HA3 GLY A 27 -7.680 -10.815 0.581 1.00 14.54 H new ATOM 358 N SER A 28 -9.504 -9.256 1.848 1.00 43.13 N ATOM 359 CA SER A 28 -10.488 -8.192 1.888 1.00 12.42 C ATOM 360 C SER A 28 -9.746 -6.875 2.103 1.00 30.23 C ATOM 361 O SER A 28 -8.561 -6.864 2.454 1.00 32.14 O ATOM 362 CB SER A 28 -11.519 -8.453 3.001 1.00 14.51 C ATOM 363 OG SER A 28 -10.914 -8.606 4.275 1.00 51.52 O ATOM 0 H SER A 28 -8.624 -8.986 2.289 1.00 43.13 H new ATOM 0 HA SER A 28 -11.043 -8.146 0.951 1.00 12.42 H new ATOM 0 HB2 SER A 28 -12.229 -7.626 3.036 1.00 14.51 H new ATOM 0 HB3 SER A 28 -12.088 -9.352 2.762 1.00 14.51 H new ATOM 0 HG SER A 28 -11.607 -8.768 4.949 1.00 51.52 H new ATOM 368 N TRP A 29 -10.448 -5.753 1.942 1.00 52.52 N ATOM 369 CA TRP A 29 -9.895 -4.434 2.226 1.00 74.10 C ATOM 370 C TRP A 29 -9.519 -4.298 3.693 1.00 1.41 C ATOM 371 O TRP A 29 -8.606 -3.549 4.018 1.00 53.10 O ATOM 372 CB TRP A 29 -10.907 -3.366 1.819 1.00 21.35 C ATOM 373 CG TRP A 29 -12.323 -3.575 2.250 1.00 70.03 C ATOM 374 CD1 TRP A 29 -13.306 -4.021 1.440 1.00 3.11 C ATOM 375 CD2 TRP A 29 -12.934 -3.370 3.563 1.00 31.23 C ATOM 376 NE1 TRP A 29 -14.476 -4.120 2.159 1.00 31.22 N ATOM 377 CE2 TRP A 29 -14.302 -3.764 3.479 1.00 44.43 C ATOM 378 CE3 TRP A 29 -12.477 -2.910 4.818 1.00 5.25 C ATOM 379 CZ2 TRP A 29 -15.160 -3.748 4.590 1.00 44.52 C ATOM 380 CZ3 TRP A 29 -13.325 -2.915 5.943 1.00 55.14 C ATOM 381 CH2 TRP A 29 -14.659 -3.342 5.838 1.00 34.21 C ATOM 0 H TRP A 29 -11.413 -5.736 1.612 1.00 52.52 H new ATOM 0 HA TRP A 29 -8.981 -4.301 1.647 1.00 74.10 H new ATOM 0 HB2 TRP A 29 -10.569 -2.409 2.218 1.00 21.35 H new ATOM 0 HB3 TRP A 29 -10.892 -3.282 0.732 1.00 21.35 H new ATOM 0 HD1 TRP A 29 -13.193 -4.262 0.393 1.00 3.11 H new ATOM 0 HE1 TRP A 29 -15.366 -4.421 1.762 1.00 31.22 H new ATOM 0 HE3 TRP A 29 -11.464 -2.550 4.916 1.00 5.25 H new ATOM 0 HZ2 TRP A 29 -16.193 -4.044 4.486 1.00 44.52 H new ATOM 0 HZ3 TRP A 29 -12.944 -2.586 6.899 1.00 55.14 H new ATOM 0 HH2 TRP A 29 -15.295 -3.358 6.711 1.00 34.21 H new ATOM 391 N GLN A 30 -10.188 -5.038 4.575 1.00 63.31 N ATOM 392 CA GLN A 30 -9.958 -4.999 6.004 1.00 32.33 C ATOM 393 C GLN A 30 -8.555 -5.511 6.316 1.00 55.41 C ATOM 394 O GLN A 30 -7.800 -4.822 7.006 1.00 24.25 O ATOM 395 CB GLN A 30 -11.040 -5.851 6.663 1.00 14.33 C ATOM 396 CG GLN A 30 -11.111 -5.633 8.169 1.00 21.41 C ATOM 397 CD GLN A 30 -12.219 -6.497 8.750 1.00 32.01 C ATOM 398 OE1 GLN A 30 -12.194 -7.718 8.620 1.00 23.23 O ATOM 399 NE2 GLN A 30 -13.222 -5.896 9.351 1.00 73.01 N ATOM 0 H GLN A 30 -10.920 -5.694 4.302 1.00 63.31 H new ATOM 0 HA GLN A 30 -10.015 -3.982 6.392 1.00 32.33 H new ATOM 0 HB2 GLN A 30 -12.007 -5.615 6.218 1.00 14.33 H new ATOM 0 HB3 GLN A 30 -10.844 -6.904 6.459 1.00 14.33 H new ATOM 0 HG2 GLN A 30 -10.157 -5.887 8.630 1.00 21.41 H new ATOM 0 HG3 GLN A 30 -11.301 -4.582 8.387 1.00 21.41 H new ATOM 0 HE21 GLN A 30 -13.224 -4.881 9.449 1.00 73.01 H new ATOM 0 HE22 GLN A 30 -13.999 -6.445 9.720 1.00 73.01 H new ATOM 406 N ASP A 31 -8.208 -6.679 5.765 1.00 22.13 N ATOM 407 CA ASP A 31 -6.903 -7.317 5.936 1.00 22.23 C ATOM 408 C ASP A 31 -5.806 -6.508 5.256 1.00 73.43 C ATOM 409 O ASP A 31 -4.651 -6.577 5.678 1.00 42.11 O ATOM 410 CB ASP A 31 -6.904 -8.750 5.361 1.00 54.22 C ATOM 411 CG ASP A 31 -7.429 -9.813 6.328 1.00 71.22 C ATOM 412 OD1 ASP A 31 -7.305 -9.605 7.555 1.00 54.31 O ATOM 413 OD2 ASP A 31 -7.969 -10.829 5.832 1.00 54.21 O ATOM 0 H ASP A 31 -8.842 -7.217 5.175 1.00 22.13 H new ATOM 0 HA ASP A 31 -6.705 -7.362 7.007 1.00 22.23 H new ATOM 0 HB2 ASP A 31 -7.512 -8.766 4.456 1.00 54.22 H new ATOM 0 HB3 ASP A 31 -5.888 -9.012 5.067 1.00 54.22 H new ATOM 417 N LEU A 32 -6.146 -5.733 4.218 1.00 11.15 N ATOM 418 CA LEU A 32 -5.222 -4.783 3.610 1.00 53.20 C ATOM 419 C LEU A 32 -4.997 -3.636 4.599 1.00 22.35 C ATOM 420 O LEU A 32 -3.860 -3.378 4.982 1.00 63.40 O ATOM 421 CB LEU A 32 -5.739 -4.309 2.229 1.00 24.21 C ATOM 422 CG LEU A 32 -4.662 -3.966 1.164 1.00 74.40 C ATOM 423 CD1 LEU A 32 -3.634 -2.957 1.678 1.00 62.43 C ATOM 424 CD2 LEU A 32 -3.903 -5.208 0.710 1.00 42.32 C ATOM 0 H LEU A 32 -7.068 -5.751 3.781 1.00 11.15 H new ATOM 0 HA LEU A 32 -4.261 -5.256 3.409 1.00 53.20 H new ATOM 0 HB2 LEU A 32 -6.385 -5.087 1.822 1.00 24.21 H new ATOM 0 HB3 LEU A 32 -6.360 -3.426 2.382 1.00 24.21 H new ATOM 0 HG LEU A 32 -5.212 -3.533 0.329 1.00 74.40 H new ATOM 0 HD11 LEU A 32 -2.904 -2.751 0.896 1.00 62.43 H new ATOM 0 HD12 LEU A 32 -4.139 -2.032 1.955 1.00 62.43 H new ATOM 0 HD13 LEU A 32 -3.125 -3.368 2.550 1.00 62.43 H new ATOM 0 HD21 LEU A 32 -3.158 -4.927 -0.035 1.00 42.32 H new ATOM 0 HD22 LEU A 32 -3.406 -5.664 1.566 1.00 42.32 H new ATOM 0 HD23 LEU A 32 -4.601 -5.922 0.274 1.00 42.32 H new ATOM 435 N LYS A 33 -6.057 -2.957 5.058 1.00 41.52 N ATOM 436 CA LYS A 33 -5.920 -1.750 5.873 1.00 13.44 C ATOM 437 C LYS A 33 -5.240 -2.040 7.207 1.00 13.31 C ATOM 438 O LYS A 33 -4.467 -1.210 7.692 1.00 72.04 O ATOM 439 CB LYS A 33 -7.274 -1.032 6.053 1.00 55.13 C ATOM 440 CG LYS A 33 -7.124 0.502 6.145 1.00 44.13 C ATOM 441 CD LYS A 33 -8.486 1.198 6.275 1.00 1.23 C ATOM 442 CE LYS A 33 -8.415 2.732 6.313 1.00 21.44 C ATOM 443 NZ LYS A 33 -7.716 3.276 7.500 1.00 0.25 N ATOM 0 H LYS A 33 -7.023 -3.228 4.875 1.00 41.52 H new ATOM 0 HA LYS A 33 -5.266 -1.065 5.333 1.00 13.44 H new ATOM 0 HB2 LYS A 33 -7.927 -1.280 5.216 1.00 55.13 H new ATOM 0 HB3 LYS A 33 -7.760 -1.401 6.956 1.00 55.13 H new ATOM 0 HG2 LYS A 33 -6.502 0.756 7.003 1.00 44.13 H new ATOM 0 HG3 LYS A 33 -6.610 0.871 5.258 1.00 44.13 H new ATOM 0 HD2 LYS A 33 -9.116 0.896 5.438 1.00 1.23 H new ATOM 0 HD3 LYS A 33 -8.974 0.847 7.184 1.00 1.23 H new ATOM 0 HE2 LYS A 33 -7.909 3.084 5.414 1.00 21.44 H new ATOM 0 HE3 LYS A 33 -9.428 3.133 6.286 1.00 21.44 H new ATOM 0 HZ1 LYS A 33 -8.332 3.961 7.982 1.00 0.25 H new ATOM 0 HZ2 LYS A 33 -7.484 2.500 8.152 1.00 0.25 H new ATOM 0 HZ3 LYS A 33 -6.840 3.749 7.200 1.00 0.25 H new ATOM 453 N ASP A 34 -5.500 -3.206 7.803 1.00 13.14 N ATOM 454 CA ASP A 34 -4.938 -3.604 9.101 1.00 53.22 C ATOM 455 C ASP A 34 -3.472 -4.017 9.021 1.00 44.33 C ATOM 456 O ASP A 34 -2.845 -4.325 10.036 1.00 23.02 O ATOM 457 CB ASP A 34 -5.725 -4.776 9.686 1.00 64.32 C ATOM 458 CG ASP A 34 -5.573 -4.850 11.212 1.00 64.12 C ATOM 459 OD1 ASP A 34 -5.666 -3.804 11.891 1.00 51.41 O ATOM 460 OD2 ASP A 34 -5.342 -5.942 11.774 1.00 24.13 O ATOM 0 H ASP A 34 -6.114 -3.911 7.395 1.00 13.14 H new ATOM 0 HA ASP A 34 -5.011 -2.722 9.737 1.00 53.22 H new ATOM 0 HB2 ASP A 34 -6.779 -4.672 9.429 1.00 64.32 H new ATOM 0 HB3 ASP A 34 -5.378 -5.708 9.239 1.00 64.32 H new ATOM 464 N HIS A 35 -2.936 -4.080 7.805 1.00 12.15 N ATOM 465 CA HIS A 35 -1.560 -4.480 7.534 1.00 21.04 C ATOM 466 C HIS A 35 -0.751 -3.387 6.856 1.00 14.15 C ATOM 467 O HIS A 35 0.383 -3.126 7.252 1.00 23.05 O ATOM 468 CB HIS A 35 -1.540 -5.743 6.668 1.00 1.35 C ATOM 469 CG HIS A 35 -0.385 -6.667 6.943 1.00 42.53 C ATOM 470 ND1 HIS A 35 -0.372 -7.995 6.597 1.00 43.51 N ATOM 471 CD2 HIS A 35 0.791 -6.387 7.590 1.00 20.13 C ATOM 472 CE1 HIS A 35 0.794 -8.513 7.018 1.00 1.34 C ATOM 473 NE2 HIS A 35 1.524 -7.574 7.645 1.00 72.32 N ATOM 0 H HIS A 35 -3.460 -3.849 6.961 1.00 12.15 H new ATOM 0 HA HIS A 35 -1.095 -4.678 8.500 1.00 21.04 H new ATOM 0 HB2 HIS A 35 -2.471 -6.289 6.822 1.00 1.35 H new ATOM 0 HB3 HIS A 35 -1.512 -5.449 5.619 1.00 1.35 H new ATOM 0 HD2 HIS A 35 1.094 -5.428 7.983 1.00 20.13 H new ATOM 0 HE1 HIS A 35 1.101 -9.538 6.873 1.00 1.34 H new ATOM 0 HE2 HIS A 35 2.438 -7.704 8.078 1.00 72.32 H new ATOM 480 N MET A 36 -1.314 -2.704 5.860 1.00 60.11 N ATOM 481 CA MET A 36 -0.634 -1.647 5.132 1.00 0.13 C ATOM 482 C MET A 36 -0.581 -0.356 5.968 1.00 13.11 C ATOM 483 O MET A 36 -0.857 0.732 5.471 1.00 51.11 O ATOM 484 CB MET A 36 -1.266 -1.491 3.746 1.00 74.10 C ATOM 485 CG MET A 36 -0.442 -0.551 2.862 1.00 43.30 C ATOM 486 SD MET A 36 -0.467 -1.005 1.117 1.00 40.12 S ATOM 487 CE MET A 36 0.777 0.150 0.507 1.00 43.41 C ATOM 0 H MET A 36 -2.266 -2.875 5.536 1.00 60.11 H new ATOM 0 HA MET A 36 0.410 -1.910 4.960 1.00 0.13 H new ATOM 0 HB2 MET A 36 -1.345 -2.467 3.268 1.00 74.10 H new ATOM 0 HB3 MET A 36 -2.280 -1.103 3.848 1.00 74.10 H new ATOM 0 HG2 MET A 36 -0.822 0.465 2.971 1.00 43.30 H new ATOM 0 HG3 MET A 36 0.590 -0.545 3.214 1.00 43.30 H new ATOM 0 HE1 MET A 36 0.681 0.251 -0.574 1.00 43.41 H new ATOM 0 HE2 MET A 36 0.632 1.123 0.977 1.00 43.41 H new ATOM 0 HE3 MET A 36 1.771 -0.225 0.749 1.00 43.41 H new ATOM 495 N ARG A 37 -0.304 -0.445 7.267 1.00 2.33 N ATOM 496 CA ARG A 37 -0.417 0.648 8.231 1.00 51.23 C ATOM 497 C ARG A 37 0.940 1.111 8.744 1.00 32.22 C ATOM 498 O ARG A 37 1.015 2.190 9.330 1.00 74.15 O ATOM 499 CB ARG A 37 -1.323 0.214 9.394 1.00 40.23 C ATOM 500 CG ARG A 37 -0.852 -1.036 10.155 1.00 41.32 C ATOM 501 CD ARG A 37 -1.863 -1.451 11.228 1.00 53.11 C ATOM 502 NE ARG A 37 -1.698 -0.736 12.509 1.00 60.31 N ATOM 503 CZ ARG A 37 -2.307 0.377 12.946 1.00 22.24 C ATOM 504 NH1 ARG A 37 -3.077 1.122 12.150 1.00 41.55 N ATOM 505 NH2 ARG A 37 -2.139 0.731 14.214 1.00 51.22 N ATOM 0 H ARG A 37 0.018 -1.314 7.694 1.00 2.33 H new ATOM 0 HA ARG A 37 -0.863 1.502 7.720 1.00 51.23 H new ATOM 0 HB2 ARG A 37 -1.404 1.041 10.099 1.00 40.23 H new ATOM 0 HB3 ARG A 37 -2.324 0.028 9.005 1.00 40.23 H new ATOM 0 HG2 ARG A 37 -0.706 -1.857 9.453 1.00 41.32 H new ATOM 0 HG3 ARG A 37 0.114 -0.838 10.620 1.00 41.32 H new ATOM 0 HD2 ARG A 37 -2.871 -1.276 10.852 1.00 53.11 H new ATOM 0 HD3 ARG A 37 -1.771 -2.522 11.406 1.00 53.11 H new ATOM 0 HE ARG A 37 -1.024 -1.147 13.155 1.00 60.31 H new ATOM 0 HH11 ARG A 37 -3.217 0.851 11.177 1.00 41.55 H new ATOM 0 HH12 ARG A 37 -3.525 1.962 12.515 1.00 41.55 H new ATOM 0 HH21 ARG A 37 -1.559 0.162 14.830 1.00 51.22 H new ATOM 0 HH22 ARG A 37 -2.590 1.572 14.573 1.00 51.22 H new ATOM 516 N GLU A 38 1.996 0.323 8.565 1.00 3.12 N ATOM 517 CA GLU A 38 3.266 0.548 9.228 1.00 4.54 C ATOM 518 C GLU A 38 4.187 1.545 8.522 1.00 4.33 C ATOM 519 O GLU A 38 5.261 1.845 9.040 1.00 22.02 O ATOM 520 CB GLU A 38 3.954 -0.812 9.349 1.00 55.24 C ATOM 521 CG GLU A 38 4.431 -1.047 10.779 1.00 31.41 C ATOM 522 CD GLU A 38 3.268 -1.208 11.765 1.00 35.22 C ATOM 523 OE1 GLU A 38 2.816 -2.359 11.958 1.00 34.00 O ATOM 524 OE2 GLU A 38 2.842 -0.204 12.384 1.00 54.24 O ATOM 0 H GLU A 38 1.990 -0.492 7.952 1.00 3.12 H new ATOM 0 HA GLU A 38 3.062 1.002 10.198 1.00 4.54 H new ATOM 0 HB2 GLU A 38 3.263 -1.602 9.056 1.00 55.24 H new ATOM 0 HB3 GLU A 38 4.801 -0.859 8.665 1.00 55.24 H new ATOM 0 HG2 GLU A 38 5.055 -1.940 10.809 1.00 31.41 H new ATOM 0 HG3 GLU A 38 5.056 -0.211 11.092 1.00 31.41 H new ATOM 529 N ALA A 39 3.806 2.025 7.338 1.00 52.24 N ATOM 530 CA ALA A 39 4.589 2.976 6.560 1.00 13.31 C ATOM 531 C ALA A 39 4.157 4.423 6.803 1.00 15.54 C ATOM 532 O ALA A 39 4.874 5.341 6.401 1.00 53.54 O ATOM 533 CB ALA A 39 4.443 2.634 5.077 1.00 53.54 C ATOM 0 H ALA A 39 2.930 1.758 6.888 1.00 52.24 H new ATOM 0 HA ALA A 39 5.629 2.897 6.875 1.00 13.31 H new ATOM 0 HB1 ALA A 39 5.024 3.338 4.482 1.00 53.54 H new ATOM 0 HB2 ALA A 39 4.807 1.622 4.899 1.00 53.54 H new ATOM 0 HB3 ALA A 39 3.393 2.697 4.791 1.00 53.54 H new ATOM 539 N GLY A 40 3.001 4.638 7.427 1.00 15.31 N ATOM 540 CA GLY A 40 2.383 5.948 7.554 1.00 72.31 C ATOM 541 C GLY A 40 0.863 5.837 7.494 1.00 33.10 C ATOM 542 O GLY A 40 0.310 4.731 7.479 1.00 31.40 O ATOM 0 H GLY A 40 2.461 3.891 7.865 1.00 15.31 H new ATOM 0 HA2 GLY A 40 2.682 6.406 8.497 1.00 72.31 H new ATOM 0 HA3 GLY A 40 2.736 6.601 6.756 1.00 72.31 H new ATOM 546 N ASP A 41 0.175 6.973 7.521 1.00 13.32 N ATOM 547 CA ASP A 41 -1.264 7.022 7.764 1.00 33.24 C ATOM 548 C ASP A 41 -2.065 6.713 6.492 1.00 31.44 C ATOM 549 O ASP A 41 -1.841 7.310 5.433 1.00 15.44 O ATOM 550 CB ASP A 41 -1.646 8.374 8.365 1.00 34.02 C ATOM 551 CG ASP A 41 -3.036 8.300 8.984 1.00 3.24 C ATOM 552 OD1 ASP A 41 -4.044 8.495 8.273 1.00 15.40 O ATOM 553 OD2 ASP A 41 -3.126 8.101 10.221 1.00 44.21 O ATOM 0 H ASP A 41 0.600 7.889 7.375 1.00 13.32 H new ATOM 0 HA ASP A 41 -1.519 6.245 8.484 1.00 33.24 H new ATOM 0 HB2 ASP A 41 -0.917 8.662 9.123 1.00 34.02 H new ATOM 0 HB3 ASP A 41 -1.624 9.143 7.593 1.00 34.02 H new ATOM 557 N VAL A 42 -2.989 5.751 6.585 1.00 62.15 N ATOM 558 CA VAL A 42 -3.819 5.300 5.474 1.00 24.05 C ATOM 559 C VAL A 42 -5.277 5.570 5.806 1.00 1.35 C ATOM 560 O VAL A 42 -5.780 5.053 6.805 1.00 31.11 O ATOM 561 CB VAL A 42 -3.585 3.806 5.196 1.00 72.34 C ATOM 562 CG1 VAL A 42 -4.343 3.380 3.935 1.00 74.43 C ATOM 563 CG2 VAL A 42 -2.097 3.511 5.014 1.00 1.55 C ATOM 0 H VAL A 42 -3.181 5.256 7.456 1.00 62.15 H new ATOM 0 HA VAL A 42 -3.550 5.848 4.571 1.00 24.05 H new ATOM 0 HB VAL A 42 -3.953 3.243 6.053 1.00 72.34 H new ATOM 0 HG11 VAL A 42 -4.170 2.320 3.747 1.00 74.43 H new ATOM 0 HG12 VAL A 42 -5.410 3.555 4.075 1.00 74.43 H new ATOM 0 HG13 VAL A 42 -3.989 3.962 3.084 1.00 74.43 H new ATOM 0 HG21 VAL A 42 -1.958 2.448 4.819 1.00 1.55 H new ATOM 0 HG22 VAL A 42 -1.712 4.088 4.173 1.00 1.55 H new ATOM 0 HG23 VAL A 42 -1.558 3.787 5.920 1.00 1.55 H new ATOM 573 N CYS A 43 -5.977 6.322 4.954 1.00 22.32 N ATOM 574 CA CYS A 43 -7.361 6.693 5.200 1.00 32.21 C ATOM 575 C CYS A 43 -8.355 5.747 4.499 1.00 55.50 C ATOM 576 O CYS A 43 -9.494 5.668 4.953 1.00 0.25 O ATOM 577 CB CYS A 43 -7.555 8.174 4.821 1.00 32.31 C ATOM 578 SG CYS A 43 -8.119 9.149 6.248 1.00 74.43 S ATOM 0 H CYS A 43 -5.598 6.686 4.080 1.00 22.32 H new ATOM 0 HA CYS A 43 -7.582 6.581 6.261 1.00 32.21 H new ATOM 0 HB2 CYS A 43 -6.616 8.582 4.446 1.00 32.31 H new ATOM 0 HB3 CYS A 43 -8.282 8.253 4.013 1.00 32.31 H new ATOM 0 HG CYS A 43 -8.270 10.391 5.893 1.00 74.43 H new ATOM 583 N TYR A 44 -7.956 4.987 3.470 1.00 14.54 N ATOM 584 CA TYR A 44 -8.863 4.207 2.610 1.00 33.44 C ATOM 585 C TYR A 44 -8.396 2.750 2.461 1.00 72.22 C ATOM 586 O TYR A 44 -7.259 2.432 2.816 1.00 21.21 O ATOM 587 CB TYR A 44 -8.885 4.915 1.250 1.00 62.30 C ATOM 588 CG TYR A 44 -9.671 4.253 0.133 1.00 15.44 C ATOM 589 CD1 TYR A 44 -11.048 4.497 -0.018 1.00 24.12 C ATOM 590 CD2 TYR A 44 -9.012 3.397 -0.770 1.00 12.55 C ATOM 591 CE1 TYR A 44 -11.750 3.910 -1.087 1.00 63.02 C ATOM 592 CE2 TYR A 44 -9.703 2.807 -1.837 1.00 54.22 C ATOM 593 CZ TYR A 44 -11.076 3.080 -2.014 1.00 42.23 C ATOM 594 OH TYR A 44 -11.725 2.577 -3.095 1.00 71.03 O ATOM 0 H TYR A 44 -6.975 4.894 3.205 1.00 14.54 H new ATOM 0 HA TYR A 44 -9.859 4.159 3.050 1.00 33.44 H new ATOM 0 HB2 TYR A 44 -9.288 5.917 1.398 1.00 62.30 H new ATOM 0 HB3 TYR A 44 -7.855 5.032 0.914 1.00 62.30 H new ATOM 0 HD1 TYR A 44 -11.565 5.133 0.685 1.00 24.12 H new ATOM 0 HD2 TYR A 44 -7.960 3.192 -0.639 1.00 12.55 H new ATOM 0 HE1 TYR A 44 -12.808 4.094 -1.201 1.00 63.02 H new ATOM 0 HE2 TYR A 44 -9.188 2.147 -2.520 1.00 54.22 H new ATOM 0 HH TYR A 44 -11.106 2.030 -3.623 1.00 71.03 H new ATOM 603 N ALA A 45 -9.252 1.860 1.933 1.00 71.00 N ATOM 604 CA ALA A 45 -8.880 0.517 1.493 1.00 41.32 C ATOM 605 C ALA A 45 -9.950 -0.095 0.578 1.00 30.33 C ATOM 606 O ALA A 45 -11.136 0.014 0.898 1.00 71.11 O ATOM 607 CB ALA A 45 -8.699 -0.376 2.730 1.00 0.41 C ATOM 0 H ALA A 45 -10.242 2.064 1.800 1.00 71.00 H new ATOM 0 HA ALA A 45 -7.952 0.585 0.925 1.00 41.32 H new ATOM 0 HB1 ALA A 45 -8.421 -1.382 2.415 1.00 0.41 H new ATOM 0 HB2 ALA A 45 -7.914 0.036 3.364 1.00 0.41 H new ATOM 0 HB3 ALA A 45 -9.634 -0.416 3.290 1.00 0.41 H new ATOM 613 N ASP A 46 -9.570 -0.802 -0.492 1.00 32.25 N ATOM 614 CA ASP A 46 -10.477 -1.611 -1.324 1.00 23.41 C ATOM 615 C ASP A 46 -9.731 -2.841 -1.859 1.00 31.22 C ATOM 616 O ASP A 46 -8.560 -2.729 -2.214 1.00 34.21 O ATOM 617 CB ASP A 46 -11.042 -0.803 -2.497 1.00 25.44 C ATOM 618 CG ASP A 46 -11.973 -1.688 -3.332 1.00 14.11 C ATOM 619 OD1 ASP A 46 -12.987 -2.168 -2.789 1.00 64.13 O ATOM 620 OD2 ASP A 46 -11.673 -1.949 -4.521 1.00 51.32 O ATOM 0 H ASP A 46 -8.602 -0.830 -0.813 1.00 32.25 H new ATOM 0 HA ASP A 46 -11.312 -1.925 -0.698 1.00 23.41 H new ATOM 0 HB2 ASP A 46 -11.586 0.065 -2.125 1.00 25.44 H new ATOM 0 HB3 ASP A 46 -10.229 -0.427 -3.117 1.00 25.44 H new ATOM 624 N VAL A 47 -10.381 -4.004 -1.969 1.00 62.03 N ATOM 625 CA VAL A 47 -9.806 -5.246 -2.508 1.00 25.05 C ATOM 626 C VAL A 47 -10.908 -5.984 -3.273 1.00 63.41 C ATOM 627 O VAL A 47 -12.074 -5.914 -2.871 1.00 23.11 O ATOM 628 CB VAL A 47 -9.218 -6.109 -1.363 1.00 42.32 C ATOM 629 CG1 VAL A 47 -8.877 -7.548 -1.779 1.00 52.50 C ATOM 630 CG2 VAL A 47 -7.948 -5.485 -0.752 1.00 72.43 C ATOM 0 H VAL A 47 -11.352 -4.113 -1.677 1.00 62.03 H new ATOM 0 HA VAL A 47 -8.984 -5.027 -3.189 1.00 25.05 H new ATOM 0 HB VAL A 47 -10.020 -6.139 -0.625 1.00 42.32 H new ATOM 0 HG11 VAL A 47 -8.471 -8.088 -0.923 1.00 52.50 H new ATOM 0 HG12 VAL A 47 -9.779 -8.049 -2.129 1.00 52.50 H new ATOM 0 HG13 VAL A 47 -8.138 -7.530 -2.580 1.00 52.50 H new ATOM 0 HG21 VAL A 47 -7.575 -6.127 0.046 1.00 72.43 H new ATOM 0 HG22 VAL A 47 -7.185 -5.384 -1.524 1.00 72.43 H new ATOM 0 HG23 VAL A 47 -8.185 -4.502 -0.345 1.00 72.43 H new ATOM 640 N TYR A 48 -10.531 -6.719 -4.327 1.00 70.40 N ATOM 641 CA TYR A 48 -11.424 -7.558 -5.122 1.00 51.44 C ATOM 642 C TYR A 48 -10.736 -8.878 -5.491 1.00 50.24 C ATOM 643 O TYR A 48 -9.525 -9.068 -5.324 1.00 52.11 O ATOM 644 CB TYR A 48 -11.921 -6.793 -6.366 1.00 1.52 C ATOM 645 CG TYR A 48 -10.840 -6.164 -7.226 1.00 51.43 C ATOM 646 CD1 TYR A 48 -10.296 -4.921 -6.845 1.00 5.25 C ATOM 647 CD2 TYR A 48 -10.370 -6.804 -8.392 1.00 10.35 C ATOM 648 CE1 TYR A 48 -9.248 -4.337 -7.577 1.00 43.50 C ATOM 649 CE2 TYR A 48 -9.383 -6.173 -9.173 1.00 21.44 C ATOM 650 CZ TYR A 48 -8.793 -4.965 -8.751 1.00 72.42 C ATOM 651 OH TYR A 48 -7.736 -4.454 -9.438 1.00 24.44 O ATOM 0 H TYR A 48 -9.566 -6.744 -4.656 1.00 70.40 H new ATOM 0 HA TYR A 48 -12.301 -7.807 -4.524 1.00 51.44 H new ATOM 0 HB2 TYR A 48 -12.499 -7.479 -6.985 1.00 1.52 H new ATOM 0 HB3 TYR A 48 -12.602 -6.008 -6.039 1.00 1.52 H new ATOM 0 HD1 TYR A 48 -10.690 -4.410 -5.979 1.00 5.25 H new ATOM 0 HD2 TYR A 48 -10.763 -7.767 -8.682 1.00 10.35 H new ATOM 0 HE1 TYR A 48 -8.796 -3.415 -7.242 1.00 43.50 H new ATOM 0 HE2 TYR A 48 -9.075 -6.620 -10.106 1.00 21.44 H new ATOM 0 HH TYR A 48 -7.006 -5.108 -9.449 1.00 24.44 H new ATOM 660 N ARG A 49 -11.532 -9.813 -6.006 1.00 71.03 N ATOM 661 CA ARG A 49 -11.211 -11.221 -6.237 1.00 10.15 C ATOM 662 C ARG A 49 -10.488 -11.415 -7.570 1.00 45.42 C ATOM 663 O ARG A 49 -10.736 -12.384 -8.290 1.00 4.33 O ATOM 664 CB ARG A 49 -12.515 -12.033 -6.131 1.00 44.22 C ATOM 665 CG ARG A 49 -13.095 -11.976 -4.703 1.00 11.15 C ATOM 666 CD ARG A 49 -14.602 -12.235 -4.662 1.00 64.10 C ATOM 667 NE ARG A 49 -15.196 -11.664 -3.440 1.00 11.42 N ATOM 668 CZ ARG A 49 -16.477 -11.327 -3.268 1.00 24.12 C ATOM 669 NH1 ARG A 49 -17.368 -11.648 -4.201 1.00 2.14 N ATOM 670 NH2 ARG A 49 -16.858 -10.704 -2.157 1.00 3.35 N ATOM 0 H ARG A 49 -12.485 -9.592 -6.293 1.00 71.03 H new ATOM 0 HA ARG A 49 -10.515 -11.583 -5.480 1.00 10.15 H new ATOM 0 HB2 ARG A 49 -13.247 -11.644 -6.839 1.00 44.22 H new ATOM 0 HB3 ARG A 49 -12.324 -13.070 -6.407 1.00 44.22 H new ATOM 0 HG2 ARG A 49 -12.588 -12.713 -4.081 1.00 11.15 H new ATOM 0 HG3 ARG A 49 -12.888 -10.997 -4.271 1.00 11.15 H new ATOM 0 HD2 ARG A 49 -15.075 -11.797 -5.541 1.00 64.10 H new ATOM 0 HD3 ARG A 49 -14.793 -13.308 -4.698 1.00 64.10 H new ATOM 0 HE ARG A 49 -14.569 -11.512 -2.650 1.00 11.42 H new ATOM 0 HH11 ARG A 49 -17.071 -12.147 -5.039 1.00 2.14 H new ATOM 0 HH12 ARG A 49 -18.348 -11.395 -4.078 1.00 2.14 H new ATOM 0 HH21 ARG A 49 -16.172 -10.483 -1.435 1.00 3.35 H new ATOM 0 HH22 ARG A 49 -17.836 -10.447 -2.026 1.00 3.35 H new ATOM 681 N ASP A 50 -9.573 -10.510 -7.894 1.00 10.21 N ATOM 682 CA ASP A 50 -8.654 -10.628 -9.024 1.00 70.02 C ATOM 683 C ASP A 50 -7.232 -10.354 -8.545 1.00 32.34 C ATOM 684 O ASP A 50 -6.463 -9.593 -9.143 1.00 2.41 O ATOM 685 CB ASP A 50 -9.071 -9.728 -10.173 1.00 71.24 C ATOM 686 CG ASP A 50 -8.208 -9.859 -11.431 1.00 51.52 C ATOM 687 OD1 ASP A 50 -7.452 -10.850 -11.593 1.00 21.31 O ATOM 688 OD2 ASP A 50 -8.280 -8.921 -12.256 1.00 70.40 O ATOM 0 H ASP A 50 -9.444 -9.648 -7.364 1.00 10.21 H new ATOM 0 HA ASP A 50 -8.688 -11.644 -9.417 1.00 70.02 H new ATOM 0 HB2 ASP A 50 -10.106 -9.950 -10.434 1.00 71.24 H new ATOM 0 HB3 ASP A 50 -9.042 -8.692 -9.835 1.00 71.24 H new ATOM 692 N GLY A 51 -6.890 -10.918 -7.388 1.00 3.51 N ATOM 693 CA GLY A 51 -5.531 -10.879 -6.882 1.00 21.33 C ATOM 694 C GLY A 51 -4.990 -9.470 -6.621 1.00 11.52 C ATOM 695 O GLY A 51 -3.785 -9.335 -6.423 1.00 33.44 O ATOM 0 H GLY A 51 -7.547 -11.410 -6.783 1.00 3.51 H new ATOM 0 HA2 GLY A 51 -5.486 -11.449 -5.954 1.00 21.33 H new ATOM 0 HA3 GLY A 51 -4.877 -11.379 -7.596 1.00 21.33 H new ATOM 699 N THR A 52 -5.812 -8.421 -6.619 1.00 72.42 N ATOM 700 CA THR A 52 -5.368 -7.034 -6.602 1.00 22.12 C ATOM 701 C THR A 52 -6.323 -6.208 -5.736 1.00 21.44 C ATOM 702 O THR A 52 -7.445 -6.614 -5.425 1.00 73.31 O ATOM 703 CB THR A 52 -5.267 -6.508 -8.055 1.00 32.33 C ATOM 704 OG1 THR A 52 -6.377 -6.874 -8.851 1.00 53.20 O ATOM 705 CG2 THR A 52 -4.037 -6.976 -8.833 1.00 42.30 C ATOM 0 H THR A 52 -6.827 -8.518 -6.629 1.00 72.42 H new ATOM 0 HA THR A 52 -4.375 -6.950 -6.160 1.00 22.12 H new ATOM 0 HB THR A 52 -5.213 -5.431 -7.896 1.00 32.33 H new ATOM 0 HG1 THR A 52 -6.373 -7.844 -8.992 1.00 53.20 H new ATOM 0 HG21 THR A 52 -4.059 -6.554 -9.838 1.00 42.30 H new ATOM 0 HG22 THR A 52 -3.134 -6.645 -8.320 1.00 42.30 H new ATOM 0 HG23 THR A 52 -4.039 -8.064 -8.897 1.00 42.30 H new ATOM 713 N GLY A 53 -5.808 -5.083 -5.256 1.00 34.41 N ATOM 714 CA GLY A 53 -6.428 -4.197 -4.293 1.00 51.41 C ATOM 715 C GLY A 53 -5.937 -2.792 -4.582 1.00 33.44 C ATOM 716 O GLY A 53 -5.134 -2.605 -5.496 1.00 65.42 O ATOM 0 H GLY A 53 -4.890 -4.749 -5.550 1.00 34.41 H new ATOM 0 HA2 GLY A 53 -7.514 -4.247 -4.370 1.00 51.41 H new ATOM 0 HA3 GLY A 53 -6.167 -4.493 -3.277 1.00 51.41 H new ATOM 720 N VAL A 54 -6.399 -1.799 -3.846 1.00 50.42 N ATOM 721 CA VAL A 54 -6.187 -0.389 -4.125 1.00 74.04 C ATOM 722 C VAL A 54 -6.336 0.312 -2.790 1.00 11.14 C ATOM 723 O VAL A 54 -7.239 0.003 -2.010 1.00 21.41 O ATOM 724 CB VAL A 54 -7.209 0.102 -5.136 1.00 53.40 C ATOM 725 CG1 VAL A 54 -7.345 1.624 -5.261 1.00 5.41 C ATOM 726 CG2 VAL A 54 -7.132 -0.502 -6.545 1.00 54.24 C ATOM 0 H VAL A 54 -6.954 -1.957 -3.005 1.00 50.42 H new ATOM 0 HA VAL A 54 -5.207 -0.192 -4.560 1.00 74.04 H new ATOM 0 HB VAL A 54 -8.109 -0.290 -4.662 1.00 53.40 H new ATOM 0 HG11 VAL A 54 -8.101 1.861 -6.010 1.00 5.41 H new ATOM 0 HG12 VAL A 54 -7.642 2.043 -4.300 1.00 5.41 H new ATOM 0 HG13 VAL A 54 -6.389 2.051 -5.563 1.00 5.41 H new ATOM 0 HG21 VAL A 54 -7.914 -0.070 -7.169 1.00 54.24 H new ATOM 0 HG22 VAL A 54 -6.157 -0.284 -6.981 1.00 54.24 H new ATOM 0 HG23 VAL A 54 -7.270 -1.582 -6.486 1.00 54.24 H new ATOM 736 N VAL A 55 -5.451 1.260 -2.543 1.00 2.23 N ATOM 737 CA VAL A 55 -5.345 1.952 -1.285 1.00 3.35 C ATOM 738 C VAL A 55 -5.486 3.448 -1.573 1.00 35.15 C ATOM 739 O VAL A 55 -5.548 3.871 -2.731 1.00 43.22 O ATOM 740 CB VAL A 55 -4.004 1.551 -0.631 1.00 43.31 C ATOM 741 CG1 VAL A 55 -4.033 1.884 0.861 1.00 61.12 C ATOM 742 CG2 VAL A 55 -3.648 0.064 -0.807 1.00 13.41 C ATOM 0 H VAL A 55 -4.770 1.574 -3.235 1.00 2.23 H new ATOM 0 HA VAL A 55 -6.127 1.687 -0.574 1.00 3.35 H new ATOM 0 HB VAL A 55 -3.234 2.125 -1.146 1.00 43.31 H new ATOM 0 HG11 VAL A 55 -3.084 1.599 1.316 1.00 61.12 H new ATOM 0 HG12 VAL A 55 -4.191 2.955 0.992 1.00 61.12 H new ATOM 0 HG13 VAL A 55 -4.845 1.336 1.340 1.00 61.12 H new ATOM 0 HG21 VAL A 55 -2.694 -0.142 -0.322 1.00 13.41 H new ATOM 0 HG22 VAL A 55 -4.425 -0.552 -0.355 1.00 13.41 H new ATOM 0 HG23 VAL A 55 -3.572 -0.169 -1.869 1.00 13.41 H new ATOM 752 N GLU A 56 -5.611 4.261 -0.530 1.00 24.15 N ATOM 753 CA GLU A 56 -5.382 5.685 -0.617 1.00 0.52 C ATOM 754 C GLU A 56 -4.806 6.085 0.740 1.00 23.13 C ATOM 755 O GLU A 56 -5.318 5.683 1.795 1.00 4.12 O ATOM 756 CB GLU A 56 -6.642 6.442 -1.064 1.00 12.23 C ATOM 757 CG GLU A 56 -6.256 7.710 -1.834 1.00 43.00 C ATOM 758 CD GLU A 56 -7.394 8.321 -2.659 1.00 31.54 C ATOM 759 OE1 GLU A 56 -8.447 7.678 -2.895 1.00 51.22 O ATOM 760 OE2 GLU A 56 -7.190 9.464 -3.132 1.00 21.23 O ATOM 0 H GLU A 56 -5.876 3.942 0.402 1.00 24.15 H new ATOM 0 HA GLU A 56 -4.670 5.958 -1.396 1.00 0.52 H new ATOM 0 HB2 GLU A 56 -7.257 5.799 -1.694 1.00 12.23 H new ATOM 0 HB3 GLU A 56 -7.244 6.706 -0.194 1.00 12.23 H new ATOM 0 HG2 GLU A 56 -5.897 8.456 -1.125 1.00 43.00 H new ATOM 0 HG3 GLU A 56 -5.425 7.477 -2.500 1.00 43.00 H new ATOM 765 N PHE A 57 -3.644 6.729 0.689 1.00 11.13 N ATOM 766 CA PHE A 57 -2.909 7.241 1.827 1.00 44.12 C ATOM 767 C PHE A 57 -3.204 8.725 1.887 1.00 64.20 C ATOM 768 O PHE A 57 -3.648 9.330 0.911 1.00 54.00 O ATOM 769 CB PHE A 57 -1.396 7.023 1.665 1.00 55.13 C ATOM 770 CG PHE A 57 -0.847 5.664 2.063 1.00 21.33 C ATOM 771 CD1 PHE A 57 -1.428 4.472 1.602 1.00 40.14 C ATOM 772 CD2 PHE A 57 0.293 5.591 2.878 1.00 2.00 C ATOM 773 CE1 PHE A 57 -0.835 3.231 1.894 1.00 75.22 C ATOM 774 CE2 PHE A 57 0.880 4.357 3.197 1.00 53.11 C ATOM 775 CZ PHE A 57 0.323 3.173 2.689 1.00 52.24 C ATOM 0 H PHE A 57 -3.171 6.914 -0.195 1.00 11.13 H new ATOM 0 HA PHE A 57 -3.210 6.723 2.737 1.00 44.12 H new ATOM 0 HB2 PHE A 57 -1.139 7.199 0.621 1.00 55.13 H new ATOM 0 HB3 PHE A 57 -0.880 7.782 2.253 1.00 55.13 H new ATOM 0 HD1 PHE A 57 -2.337 4.508 1.019 1.00 40.14 H new ATOM 0 HD2 PHE A 57 0.726 6.501 3.267 1.00 2.00 H new ATOM 0 HE1 PHE A 57 -1.270 2.321 1.507 1.00 75.22 H new ATOM 0 HE2 PHE A 57 1.755 4.319 3.829 1.00 53.11 H new ATOM 0 HZ PHE A 57 0.783 2.221 2.908 1.00 52.24 H new ATOM 784 N VAL A 58 -2.894 9.332 3.024 1.00 34.51 N ATOM 785 CA VAL A 58 -3.258 10.729 3.208 1.00 63.53 C ATOM 786 C VAL A 58 -2.380 11.668 2.387 1.00 13.33 C ATOM 787 O VAL A 58 -2.843 12.743 2.000 1.00 3.32 O ATOM 788 CB VAL A 58 -3.253 11.099 4.693 1.00 4.34 C ATOM 789 CG1 VAL A 58 -4.365 10.325 5.429 1.00 73.21 C ATOM 790 CG2 VAL A 58 -1.892 10.888 5.375 1.00 23.22 C ATOM 0 H VAL A 58 -2.408 8.897 3.808 1.00 34.51 H new ATOM 0 HA VAL A 58 -4.274 10.855 2.833 1.00 63.53 H new ATOM 0 HB VAL A 58 -3.449 12.170 4.753 1.00 4.34 H new ATOM 0 HG11 VAL A 58 -4.356 10.593 6.486 1.00 73.21 H new ATOM 0 HG12 VAL A 58 -5.333 10.581 4.998 1.00 73.21 H new ATOM 0 HG13 VAL A 58 -4.193 9.254 5.325 1.00 73.21 H new ATOM 0 HG21 VAL A 58 -1.964 11.171 6.425 1.00 23.22 H new ATOM 0 HG22 VAL A 58 -1.606 9.839 5.300 1.00 23.22 H new ATOM 0 HG23 VAL A 58 -1.139 11.505 4.884 1.00 23.22 H new ATOM 800 N ARG A 59 -1.124 11.297 2.120 1.00 75.41 N ATOM 801 CA ARG A 59 -0.181 12.158 1.417 1.00 42.32 C ATOM 802 C ARG A 59 0.873 11.362 0.641 1.00 64.54 C ATOM 803 O ARG A 59 1.029 10.156 0.846 1.00 31.42 O ATOM 804 CB ARG A 59 0.441 13.084 2.473 1.00 42.12 C ATOM 805 CG ARG A 59 1.022 14.357 1.862 1.00 23.33 C ATOM 806 CD ARG A 59 1.486 15.266 2.990 1.00 20.52 C ATOM 807 NE ARG A 59 2.443 16.238 2.476 1.00 21.11 N ATOM 808 CZ ARG A 59 2.729 17.423 3.006 1.00 41.31 C ATOM 809 NH1 ARG A 59 2.246 17.805 4.184 1.00 31.50 N ATOM 810 NH2 ARG A 59 3.515 18.224 2.305 1.00 42.15 N ATOM 0 H ARG A 59 -0.737 10.392 2.387 1.00 75.41 H new ATOM 0 HA ARG A 59 -0.695 12.742 0.653 1.00 42.32 H new ATOM 0 HB2 ARG A 59 -0.317 13.351 3.210 1.00 42.12 H new ATOM 0 HB3 ARG A 59 1.227 12.548 3.004 1.00 42.12 H new ATOM 0 HG2 ARG A 59 1.856 14.115 1.204 1.00 23.33 H new ATOM 0 HG3 ARG A 59 0.272 14.862 1.253 1.00 23.33 H new ATOM 0 HD2 ARG A 59 0.632 15.780 3.430 1.00 20.52 H new ATOM 0 HD3 ARG A 59 1.944 14.674 3.782 1.00 20.52 H new ATOM 0 HE ARG A 59 2.943 15.983 1.624 1.00 21.11 H new ATOM 0 HH11 ARG A 59 1.635 17.181 4.711 1.00 31.50 H new ATOM 0 HH12 ARG A 59 2.486 18.722 4.561 1.00 31.50 H new ATOM 0 HH21 ARG A 59 3.873 17.922 1.399 1.00 42.15 H new ATOM 0 HH22 ARG A 59 3.762 19.144 2.671 1.00 42.15 H new ATOM 821 N LYS A 60 1.592 12.034 -0.270 1.00 61.34 N ATOM 822 CA LYS A 60 2.681 11.451 -1.056 1.00 23.23 C ATOM 823 C LYS A 60 3.810 10.974 -0.152 1.00 12.42 C ATOM 824 O LYS A 60 4.498 10.036 -0.540 1.00 72.53 O ATOM 825 CB LYS A 60 3.192 12.450 -2.125 1.00 64.15 C ATOM 826 CG LYS A 60 4.406 11.910 -2.915 1.00 31.20 C ATOM 827 CD LYS A 60 4.514 12.376 -4.377 1.00 42.33 C ATOM 828 CE LYS A 60 3.738 11.413 -5.290 1.00 74.33 C ATOM 829 NZ LYS A 60 4.090 11.534 -6.722 1.00 51.41 N ATOM 0 H LYS A 60 1.427 13.018 -0.483 1.00 61.34 H new ATOM 0 HA LYS A 60 2.290 10.580 -1.582 1.00 23.23 H new ATOM 0 HB2 LYS A 60 2.384 12.677 -2.820 1.00 64.15 H new ATOM 0 HB3 LYS A 60 3.467 13.386 -1.639 1.00 64.15 H new ATOM 0 HG2 LYS A 60 5.316 12.204 -2.392 1.00 31.20 H new ATOM 0 HG3 LYS A 60 4.368 10.821 -2.902 1.00 31.20 H new ATOM 0 HD2 LYS A 60 4.116 13.386 -4.477 1.00 42.33 H new ATOM 0 HD3 LYS A 60 5.560 12.414 -4.680 1.00 42.33 H new ATOM 0 HE2 LYS A 60 3.924 10.389 -4.965 1.00 74.33 H new ATOM 0 HE3 LYS A 60 2.670 11.596 -5.171 1.00 74.33 H new ATOM 0 HZ1 LYS A 60 3.529 10.856 -7.276 1.00 51.41 H new ATOM 0 HZ2 LYS A 60 3.887 12.500 -7.049 1.00 51.41 H new ATOM 0 HZ3 LYS A 60 5.102 11.331 -6.849 1.00 51.41 H new ATOM 839 N GLU A 61 4.006 11.581 1.017 1.00 54.22 N ATOM 840 CA GLU A 61 5.105 11.242 1.914 1.00 1.10 C ATOM 841 C GLU A 61 4.934 9.791 2.375 1.00 0.20 C ATOM 842 O GLU A 61 5.785 8.939 2.110 1.00 74.24 O ATOM 843 CB GLU A 61 5.187 12.210 3.116 1.00 23.10 C ATOM 844 CG GLU A 61 4.711 13.645 2.869 1.00 31.23 C ATOM 845 CD GLU A 61 5.219 14.269 1.572 1.00 60.22 C ATOM 846 OE1 GLU A 61 6.453 14.316 1.382 1.00 34.31 O ATOM 847 OE2 GLU A 61 4.352 14.703 0.776 1.00 41.13 O ATOM 0 H GLU A 61 3.403 12.325 1.369 1.00 54.22 H new ATOM 0 HA GLU A 61 6.047 11.345 1.376 1.00 1.10 H new ATOM 0 HB2 GLU A 61 4.599 11.791 3.933 1.00 23.10 H new ATOM 0 HB3 GLU A 61 6.222 12.247 3.455 1.00 23.10 H new ATOM 0 HG2 GLU A 61 3.621 13.656 2.859 1.00 31.23 H new ATOM 0 HG3 GLU A 61 5.028 14.268 3.705 1.00 31.23 H new ATOM 852 N ASP A 62 3.804 9.518 3.029 1.00 21.44 N ATOM 853 CA ASP A 62 3.454 8.231 3.617 1.00 31.24 C ATOM 854 C ASP A 62 3.342 7.185 2.505 1.00 44.02 C ATOM 855 O ASP A 62 3.926 6.106 2.607 1.00 71.14 O ATOM 856 CB ASP A 62 2.134 8.352 4.404 1.00 42.31 C ATOM 857 CG ASP A 62 2.163 9.416 5.502 1.00 31.32 C ATOM 858 OD1 ASP A 62 2.108 10.615 5.152 1.00 63.42 O ATOM 859 OD2 ASP A 62 2.257 9.067 6.704 1.00 34.20 O ATOM 0 H ASP A 62 3.078 10.221 3.168 1.00 21.44 H new ATOM 0 HA ASP A 62 4.231 7.918 4.315 1.00 31.24 H new ATOM 0 HB2 ASP A 62 1.327 8.584 3.708 1.00 42.31 H new ATOM 0 HB3 ASP A 62 1.900 7.387 4.853 1.00 42.31 H new ATOM 863 N MET A 63 2.644 7.527 1.411 1.00 53.22 N ATOM 864 CA MET A 63 2.574 6.720 0.194 1.00 2.32 C ATOM 865 C MET A 63 3.969 6.314 -0.286 1.00 41.21 C ATOM 866 O MET A 63 4.233 5.124 -0.432 1.00 1.44 O ATOM 867 CB MET A 63 1.771 7.478 -0.870 1.00 74.55 C ATOM 868 CG MET A 63 1.612 6.652 -2.148 1.00 63.10 C ATOM 869 SD MET A 63 2.936 6.854 -3.370 1.00 0.05 S ATOM 870 CE MET A 63 2.408 8.421 -4.095 1.00 34.43 C ATOM 0 H MET A 63 2.104 8.390 1.352 1.00 53.22 H new ATOM 0 HA MET A 63 2.053 5.786 0.403 1.00 2.32 H new ATOM 0 HB2 MET A 63 0.787 7.730 -0.474 1.00 74.55 H new ATOM 0 HB3 MET A 63 2.271 8.418 -1.103 1.00 74.55 H new ATOM 0 HG2 MET A 63 1.550 5.599 -1.875 1.00 63.10 H new ATOM 0 HG3 MET A 63 0.664 6.917 -2.616 1.00 63.10 H new ATOM 0 HE1 MET A 63 2.867 8.541 -5.076 1.00 34.43 H new ATOM 0 HE2 MET A 63 1.323 8.427 -4.199 1.00 34.43 H new ATOM 0 HE3 MET A 63 2.715 9.243 -3.448 1.00 34.43 H new ATOM 878 N THR A 64 4.875 7.269 -0.510 1.00 1.12 N ATOM 879 CA THR A 64 6.233 6.976 -0.953 1.00 12.00 C ATOM 880 C THR A 64 6.909 5.981 -0.017 1.00 43.32 C ATOM 881 O THR A 64 7.571 5.058 -0.499 1.00 41.31 O ATOM 882 CB THR A 64 7.057 8.269 -1.064 1.00 0.22 C ATOM 883 OG1 THR A 64 6.531 9.072 -2.105 1.00 44.14 O ATOM 884 CG2 THR A 64 8.544 7.994 -1.322 1.00 3.43 C ATOM 0 H THR A 64 4.685 8.264 -0.389 1.00 1.12 H new ATOM 0 HA THR A 64 6.177 6.521 -1.942 1.00 12.00 H new ATOM 0 HB THR A 64 6.986 8.790 -0.109 1.00 0.22 H new ATOM 0 HG1 THR A 64 5.741 9.553 -1.780 1.00 44.14 H new ATOM 0 HG21 THR A 64 9.082 8.939 -1.392 1.00 3.43 H new ATOM 0 HG22 THR A 64 8.953 7.404 -0.502 1.00 3.43 H new ATOM 0 HG23 THR A 64 8.655 7.443 -2.256 1.00 3.43 H new ATOM 892 N TYR A 65 6.767 6.170 1.299 1.00 72.31 N ATOM 893 CA TYR A 65 7.431 5.310 2.259 1.00 32.40 C ATOM 894 C TYR A 65 6.937 3.872 2.106 1.00 75.24 C ATOM 895 O TYR A 65 7.739 2.939 2.108 1.00 23.50 O ATOM 896 CB TYR A 65 7.250 5.821 3.683 1.00 33.10 C ATOM 897 CG TYR A 65 8.275 5.204 4.612 1.00 14.03 C ATOM 898 CD1 TYR A 65 8.026 3.964 5.219 1.00 0.11 C ATOM 899 CD2 TYR A 65 9.488 5.869 4.862 1.00 52.35 C ATOM 900 CE1 TYR A 65 8.952 3.420 6.120 1.00 33.30 C ATOM 901 CE2 TYR A 65 10.424 5.333 5.766 1.00 3.03 C ATOM 902 CZ TYR A 65 10.147 4.107 6.412 1.00 52.23 C ATOM 903 OH TYR A 65 11.030 3.572 7.299 1.00 42.03 O ATOM 0 H TYR A 65 6.199 6.909 1.713 1.00 72.31 H new ATOM 0 HA TYR A 65 8.501 5.325 2.054 1.00 32.40 H new ATOM 0 HB2 TYR A 65 7.345 6.907 3.699 1.00 33.10 H new ATOM 0 HB3 TYR A 65 6.246 5.584 4.034 1.00 33.10 H new ATOM 0 HD1 TYR A 65 7.117 3.426 4.991 1.00 0.11 H new ATOM 0 HD2 TYR A 65 9.703 6.799 4.356 1.00 52.35 H new ATOM 0 HE1 TYR A 65 8.749 2.470 6.592 1.00 33.30 H new ATOM 0 HE2 TYR A 65 11.348 5.855 5.965 1.00 3.03 H new ATOM 0 HH TYR A 65 11.803 4.167 7.390 1.00 42.03 H new ATOM 912 N ALA A 66 5.633 3.682 1.894 1.00 61.44 N ATOM 913 CA ALA A 66 5.069 2.361 1.678 1.00 24.44 C ATOM 914 C ALA A 66 5.699 1.678 0.463 1.00 0.33 C ATOM 915 O ALA A 66 6.034 0.499 0.521 1.00 0.02 O ATOM 916 CB ALA A 66 3.551 2.458 1.538 1.00 74.30 C ATOM 0 H ALA A 66 4.948 4.438 1.868 1.00 61.44 H new ATOM 0 HA ALA A 66 5.297 1.742 2.545 1.00 24.44 H new ATOM 0 HB1 ALA A 66 3.136 1.463 1.376 1.00 74.30 H new ATOM 0 HB2 ALA A 66 3.128 2.884 2.448 1.00 74.30 H new ATOM 0 HB3 ALA A 66 3.304 3.096 0.690 1.00 74.30 H new ATOM 922 N VAL A 67 5.927 2.412 -0.621 1.00 53.11 N ATOM 923 CA VAL A 67 6.472 1.852 -1.854 1.00 14.03 C ATOM 924 C VAL A 67 7.960 1.511 -1.692 1.00 40.33 C ATOM 925 O VAL A 67 8.529 0.873 -2.575 1.00 52.11 O ATOM 926 CB VAL A 67 6.220 2.847 -3.004 1.00 41.14 C ATOM 927 CG1 VAL A 67 6.594 2.315 -4.395 1.00 31.55 C ATOM 928 CG2 VAL A 67 4.736 3.221 -3.118 1.00 44.42 C ATOM 0 H VAL A 67 5.739 3.413 -0.670 1.00 53.11 H new ATOM 0 HA VAL A 67 5.969 0.914 -2.091 1.00 14.03 H new ATOM 0 HB VAL A 67 6.853 3.694 -2.739 1.00 41.14 H new ATOM 0 HG11 VAL A 67 6.385 3.078 -5.145 1.00 31.55 H new ATOM 0 HG12 VAL A 67 7.655 2.066 -4.416 1.00 31.55 H new ATOM 0 HG13 VAL A 67 6.008 1.422 -4.613 1.00 31.55 H new ATOM 0 HG21 VAL A 67 4.600 3.924 -3.940 1.00 44.42 H new ATOM 0 HG22 VAL A 67 4.148 2.323 -3.307 1.00 44.42 H new ATOM 0 HG23 VAL A 67 4.405 3.682 -2.188 1.00 44.42 H new ATOM 938 N ARG A 68 8.617 1.929 -0.602 1.00 15.11 N ATOM 939 CA ARG A 68 10.037 1.662 -0.365 1.00 71.13 C ATOM 940 C ARG A 68 10.307 0.846 0.901 1.00 12.22 C ATOM 941 O ARG A 68 11.468 0.571 1.204 1.00 62.21 O ATOM 942 CB ARG A 68 10.849 2.959 -0.441 1.00 14.33 C ATOM 943 CG ARG A 68 10.611 3.891 0.748 1.00 31.40 C ATOM 944 CD ARG A 68 11.342 5.215 0.548 1.00 61.23 C ATOM 945 NE ARG A 68 11.357 6.058 1.761 1.00 53.05 N ATOM 946 CZ ARG A 68 11.511 7.391 1.756 1.00 0.14 C ATOM 947 NH1 ARG A 68 11.595 8.035 0.595 1.00 60.44 N ATOM 948 NH2 ARG A 68 11.604 8.080 2.891 1.00 71.14 N ATOM 0 H ARG A 68 8.173 2.465 0.143 1.00 15.11 H new ATOM 0 HA ARG A 68 10.382 1.014 -1.171 1.00 71.13 H new ATOM 0 HB2 ARG A 68 11.910 2.713 -0.495 1.00 14.33 H new ATOM 0 HB3 ARG A 68 10.597 3.484 -1.362 1.00 14.33 H new ATOM 0 HG2 ARG A 68 9.543 4.073 0.866 1.00 31.40 H new ATOM 0 HG3 ARG A 68 10.956 3.414 1.665 1.00 31.40 H new ATOM 0 HD2 ARG A 68 12.368 5.014 0.240 1.00 61.23 H new ATOM 0 HD3 ARG A 68 10.868 5.766 -0.264 1.00 61.23 H new ATOM 0 HE ARG A 68 11.243 5.596 2.663 1.00 53.05 H new ATOM 0 HH11 ARG A 68 11.542 7.516 -0.281 1.00 60.44 H new ATOM 0 HH12 ARG A 68 11.712 9.048 0.581 1.00 60.44 H new ATOM 0 HH21 ARG A 68 11.559 7.595 3.787 1.00 71.14 H new ATOM 0 HH22 ARG A 68 11.721 9.093 2.865 1.00 71.14 H new ATOM 959 N LYS A 69 9.276 0.486 1.670 1.00 23.43 N ATOM 960 CA LYS A 69 9.410 -0.210 2.956 1.00 11.32 C ATOM 961 C LYS A 69 8.262 -1.190 3.217 1.00 53.01 C ATOM 962 O LYS A 69 8.279 -1.891 4.224 1.00 11.44 O ATOM 963 CB LYS A 69 9.520 0.852 4.075 1.00 34.54 C ATOM 964 CG LYS A 69 10.474 0.501 5.232 1.00 52.15 C ATOM 965 CD LYS A 69 9.851 -0.335 6.358 1.00 4.51 C ATOM 966 CE LYS A 69 10.688 -0.315 7.641 1.00 13.30 C ATOM 967 NZ LYS A 69 10.575 0.946 8.408 1.00 43.42 N ATOM 0 H LYS A 69 8.307 0.673 1.413 1.00 23.43 H new ATOM 0 HA LYS A 69 10.313 -0.821 2.935 1.00 11.32 H new ATOM 0 HB2 LYS A 69 9.848 1.791 3.629 1.00 34.54 H new ATOM 0 HB3 LYS A 69 8.526 1.025 4.487 1.00 34.54 H new ATOM 0 HG2 LYS A 69 11.327 -0.042 4.827 1.00 52.15 H new ATOM 0 HG3 LYS A 69 10.859 1.427 5.659 1.00 52.15 H new ATOM 0 HD2 LYS A 69 8.852 0.042 6.575 1.00 4.51 H new ATOM 0 HD3 LYS A 69 9.736 -1.365 6.020 1.00 4.51 H new ATOM 0 HE2 LYS A 69 10.381 -1.145 8.277 1.00 13.30 H new ATOM 0 HE3 LYS A 69 11.734 -0.481 7.384 1.00 13.30 H new ATOM 0 HZ1 LYS A 69 11.243 0.928 9.205 1.00 43.42 H new ATOM 0 HZ2 LYS A 69 10.797 1.751 7.788 1.00 43.42 H new ATOM 0 HZ3 LYS A 69 9.605 1.046 8.771 1.00 43.42 H new ATOM 977 N LEU A 70 7.245 -1.245 2.356 1.00 40.10 N ATOM 978 CA LEU A 70 6.011 -1.997 2.575 1.00 4.42 C ATOM 979 C LEU A 70 5.638 -2.748 1.285 1.00 32.32 C ATOM 980 O LEU A 70 4.472 -3.073 1.073 1.00 3.54 O ATOM 981 CB LEU A 70 4.917 -1.024 3.092 1.00 63.13 C ATOM 982 CG LEU A 70 3.854 -1.551 4.081 1.00 23.14 C ATOM 983 CD1 LEU A 70 2.928 -2.605 3.478 1.00 34.02 C ATOM 984 CD2 LEU A 70 4.454 -2.072 5.390 1.00 31.11 C ATOM 0 H LEU A 70 7.258 -0.754 1.462 1.00 40.10 H new ATOM 0 HA LEU A 70 6.131 -2.762 3.342 1.00 4.42 H new ATOM 0 HB2 LEU A 70 5.422 -0.184 3.569 1.00 63.13 H new ATOM 0 HB3 LEU A 70 4.391 -0.628 2.223 1.00 63.13 H new ATOM 0 HG LEU A 70 3.251 -0.673 4.311 1.00 23.14 H new ATOM 0 HD11 LEU A 70 2.208 -2.929 4.229 1.00 34.02 H new ATOM 0 HD12 LEU A 70 2.397 -2.179 2.627 1.00 34.02 H new ATOM 0 HD13 LEU A 70 3.517 -3.460 3.147 1.00 34.02 H new ATOM 0 HD21 LEU A 70 3.655 -2.427 6.040 1.00 31.11 H new ATOM 0 HD22 LEU A 70 5.139 -2.892 5.175 1.00 31.11 H new ATOM 0 HD23 LEU A 70 4.996 -1.268 5.887 1.00 31.11 H new ATOM 995 N ASP A 71 6.604 -3.044 0.404 1.00 71.13 N ATOM 996 CA ASP A 71 6.374 -3.842 -0.799 1.00 12.33 C ATOM 997 C ASP A 71 6.928 -5.259 -0.613 1.00 23.31 C ATOM 998 O ASP A 71 7.834 -5.488 0.192 1.00 14.12 O ATOM 999 CB ASP A 71 7.012 -3.162 -2.028 1.00 62.20 C ATOM 1000 CG ASP A 71 8.130 -3.978 -2.699 1.00 41.24 C ATOM 1001 OD1 ASP A 71 9.307 -3.941 -2.265 1.00 0.23 O ATOM 1002 OD2 ASP A 71 7.799 -4.680 -3.676 1.00 51.02 O ATOM 0 H ASP A 71 7.570 -2.733 0.510 1.00 71.13 H new ATOM 0 HA ASP A 71 5.300 -3.914 -0.969 1.00 12.33 H new ATOM 0 HB2 ASP A 71 6.232 -2.964 -2.764 1.00 62.20 H new ATOM 0 HB3 ASP A 71 7.416 -2.196 -1.724 1.00 62.20 H new ATOM 1006 N ASN A 72 6.386 -6.203 -1.391 1.00 40.43 N ATOM 1007 CA ASN A 72 6.648 -7.644 -1.355 1.00 24.05 C ATOM 1008 C ASN A 72 6.466 -8.265 0.049 1.00 31.12 C ATOM 1009 O ASN A 72 7.001 -9.338 0.343 1.00 15.14 O ATOM 1010 CB ASN A 72 7.994 -7.962 -2.028 1.00 42.43 C ATOM 1011 CG ASN A 72 7.951 -9.279 -2.798 1.00 33.42 C ATOM 1012 OD1 ASN A 72 8.131 -9.309 -4.017 1.00 74.32 O ATOM 1013 ND2 ASN A 72 7.692 -10.382 -2.127 1.00 34.21 N ATOM 0 H ASN A 72 5.706 -5.962 -2.112 1.00 40.43 H new ATOM 0 HA ASN A 72 5.880 -8.142 -1.947 1.00 24.05 H new ATOM 0 HB2 ASN A 72 8.259 -7.153 -2.708 1.00 42.43 H new ATOM 0 HB3 ASN A 72 8.776 -8.010 -1.270 1.00 42.43 H new ATOM 0 HD21 ASN A 72 7.638 -11.276 -2.616 1.00 34.21 H new ATOM 0 HD22 ASN A 72 7.545 -10.343 -1.118 1.00 34.21 H new ATOM 1019 N THR A 73 5.716 -7.596 0.922 1.00 32.43 N ATOM 1020 CA THR A 73 5.437 -7.981 2.303 1.00 13.24 C ATOM 1021 C THR A 73 4.438 -9.142 2.374 1.00 40.44 C ATOM 1022 O THR A 73 3.941 -9.598 1.340 1.00 31.41 O ATOM 1023 CB THR A 73 4.949 -6.748 3.084 1.00 41.30 C ATOM 1024 OG1 THR A 73 3.746 -6.250 2.540 1.00 24.02 O ATOM 1025 CG2 THR A 73 5.955 -5.602 3.005 1.00 55.30 C ATOM 0 H THR A 73 5.260 -6.719 0.669 1.00 32.43 H new ATOM 0 HA THR A 73 6.355 -8.344 2.765 1.00 13.24 H new ATOM 0 HB THR A 73 4.814 -7.078 4.114 1.00 41.30 H new ATOM 0 HG1 THR A 73 3.290 -5.696 3.207 1.00 24.02 H new ATOM 0 HG21 THR A 73 5.578 -4.748 3.567 1.00 55.30 H new ATOM 0 HG22 THR A 73 6.907 -5.924 3.428 1.00 55.30 H new ATOM 0 HG23 THR A 73 6.099 -5.316 1.963 1.00 55.30 H new ATOM 1033 N LYS A 74 4.178 -9.667 3.576 1.00 32.35 N ATOM 1034 CA LYS A 74 3.171 -10.701 3.819 1.00 73.43 C ATOM 1035 C LYS A 74 1.770 -10.082 3.820 1.00 12.12 C ATOM 1036 O LYS A 74 1.616 -8.872 3.996 1.00 53.54 O ATOM 1037 CB LYS A 74 3.513 -11.391 5.150 1.00 1.22 C ATOM 1038 CG LYS A 74 2.566 -12.532 5.569 1.00 21.45 C ATOM 1039 CD LYS A 74 3.303 -13.555 6.444 1.00 61.41 C ATOM 1040 CE LYS A 74 4.026 -14.548 5.524 1.00 4.55 C ATOM 1041 NZ LYS A 74 5.198 -15.169 6.165 1.00 43.21 N ATOM 0 H LYS A 74 4.671 -9.379 4.421 1.00 32.35 H new ATOM 0 HA LYS A 74 3.176 -11.450 3.027 1.00 73.43 H new ATOM 0 HB2 LYS A 74 4.526 -11.789 5.083 1.00 1.22 H new ATOM 0 HB3 LYS A 74 3.518 -10.638 5.938 1.00 1.22 H new ATOM 0 HG2 LYS A 74 1.716 -12.124 6.116 1.00 21.45 H new ATOM 0 HG3 LYS A 74 2.167 -13.025 4.682 1.00 21.45 H new ATOM 0 HD2 LYS A 74 4.018 -13.052 7.095 1.00 61.41 H new ATOM 0 HD3 LYS A 74 2.598 -14.080 7.089 1.00 61.41 H new ATOM 0 HE2 LYS A 74 3.328 -15.328 5.219 1.00 4.55 H new ATOM 0 HE3 LYS A 74 4.344 -14.032 4.618 1.00 4.55 H new ATOM 0 HZ1 LYS A 74 5.648 -15.830 5.500 1.00 43.21 H new ATOM 0 HZ2 LYS A 74 5.879 -14.430 6.433 1.00 43.21 H new ATOM 0 HZ3 LYS A 74 4.895 -15.686 7.015 1.00 43.21 H new ATOM 1051 N PHE A 75 0.738 -10.909 3.676 1.00 4.35 N ATOM 1052 CA PHE A 75 -0.663 -10.538 3.756 1.00 22.34 C ATOM 1053 C PHE A 75 -1.443 -11.718 4.319 1.00 35.12 C ATOM 1054 O PHE A 75 -1.387 -12.805 3.748 1.00 31.34 O ATOM 1055 CB PHE A 75 -1.150 -10.172 2.356 1.00 73.03 C ATOM 1056 CG PHE A 75 -2.626 -9.855 2.261 1.00 11.22 C ATOM 1057 CD1 PHE A 75 -3.090 -8.545 2.472 1.00 5.33 C ATOM 1058 CD2 PHE A 75 -3.540 -10.882 1.974 1.00 22.31 C ATOM 1059 CE1 PHE A 75 -4.466 -8.275 2.400 1.00 33.44 C ATOM 1060 CE2 PHE A 75 -4.916 -10.606 1.897 1.00 74.44 C ATOM 1061 CZ PHE A 75 -5.382 -9.301 2.121 1.00 51.21 C ATOM 0 H PHE A 75 0.868 -11.904 3.491 1.00 4.35 H new ATOM 0 HA PHE A 75 -0.808 -9.679 4.410 1.00 22.34 H new ATOM 0 HB2 PHE A 75 -0.584 -9.310 2.004 1.00 73.03 H new ATOM 0 HB3 PHE A 75 -0.926 -10.998 1.681 1.00 73.03 H new ATOM 0 HD1 PHE A 75 -2.392 -7.750 2.688 1.00 5.33 H new ATOM 0 HD2 PHE A 75 -3.184 -11.889 1.812 1.00 22.31 H new ATOM 0 HE1 PHE A 75 -4.823 -7.268 2.561 1.00 33.44 H new ATOM 0 HE2 PHE A 75 -5.614 -11.397 1.666 1.00 74.44 H new ATOM 0 HZ PHE A 75 -6.440 -9.088 2.079 1.00 51.21 H new ATOM 1070 N ARG A 76 -2.131 -11.522 5.447 1.00 72.03 N ATOM 1071 CA ARG A 76 -3.037 -12.510 6.030 1.00 64.24 C ATOM 1072 C ARG A 76 -4.329 -12.566 5.220 1.00 41.13 C ATOM 1073 O ARG A 76 -4.690 -11.560 4.616 1.00 24.25 O ATOM 1074 CB ARG A 76 -3.313 -12.158 7.508 1.00 42.24 C ATOM 1075 CG ARG A 76 -4.476 -11.161 7.709 1.00 21.23 C ATOM 1076 CD ARG A 76 -4.372 -10.305 8.968 1.00 43.54 C ATOM 1077 NE ARG A 76 -3.350 -9.246 8.838 1.00 23.44 N ATOM 1078 CZ ARG A 76 -3.296 -8.164 9.623 1.00 32.11 C ATOM 1079 NH1 ARG A 76 -4.123 -8.057 10.646 1.00 41.23 N ATOM 1080 NH2 ARG A 76 -2.430 -7.187 9.386 1.00 11.11 N ATOM 0 H ARG A 76 -2.072 -10.659 5.987 1.00 72.03 H new ATOM 0 HA ARG A 76 -2.575 -13.497 5.999 1.00 64.24 H new ATOM 0 HB2 ARG A 76 -3.535 -13.075 8.054 1.00 42.24 H new ATOM 0 HB3 ARG A 76 -2.408 -11.738 7.946 1.00 42.24 H new ATOM 0 HG2 ARG A 76 -4.526 -10.503 6.842 1.00 21.23 H new ATOM 0 HG3 ARG A 76 -5.412 -11.718 7.741 1.00 21.23 H new ATOM 0 HD2 ARG A 76 -5.340 -9.850 9.177 1.00 43.54 H new ATOM 0 HD3 ARG A 76 -4.128 -10.941 9.819 1.00 43.54 H new ATOM 0 HE ARG A 76 -2.645 -9.346 8.108 1.00 23.44 H new ATOM 0 HH11 ARG A 76 -4.799 -8.797 10.835 1.00 41.23 H new ATOM 0 HH12 ARG A 76 -4.086 -7.234 11.248 1.00 41.23 H new ATOM 0 HH21 ARG A 76 -1.791 -7.253 8.594 1.00 11.11 H new ATOM 0 HH22 ARG A 76 -2.404 -6.370 9.996 1.00 11.11 H new ATOM 1091 N SER A 77 -5.062 -13.672 5.287 1.00 30.15 N ATOM 1092 CA SER A 77 -6.391 -13.781 4.707 1.00 73.12 C ATOM 1093 C SER A 77 -7.318 -14.591 5.606 1.00 33.12 C ATOM 1094 O SER A 77 -6.861 -15.346 6.469 1.00 30.32 O ATOM 1095 CB SER A 77 -6.280 -14.378 3.301 1.00 52.40 C ATOM 1096 OG SER A 77 -5.467 -15.529 3.238 1.00 54.22 O ATOM 0 H SER A 77 -4.746 -14.524 5.750 1.00 30.15 H new ATOM 0 HA SER A 77 -6.835 -12.789 4.624 1.00 73.12 H new ATOM 0 HB2 SER A 77 -7.278 -14.629 2.942 1.00 52.40 H new ATOM 0 HB3 SER A 77 -5.879 -13.623 2.625 1.00 52.40 H new ATOM 0 HG SER A 77 -4.998 -15.645 4.091 1.00 54.22 H new ATOM 1101 N HIS A 78 -8.622 -14.467 5.359 1.00 10.35 N ATOM 1102 CA HIS A 78 -9.696 -15.045 6.159 1.00 52.34 C ATOM 1103 C HIS A 78 -9.779 -16.571 6.002 1.00 65.00 C ATOM 1104 O HIS A 78 -10.436 -17.225 6.808 1.00 74.13 O ATOM 1105 CB HIS A 78 -11.010 -14.369 5.738 1.00 52.30 C ATOM 1106 CG HIS A 78 -12.063 -14.234 6.809 1.00 50.14 C ATOM 1107 ND1 HIS A 78 -11.933 -13.580 8.015 1.00 14.11 N ATOM 1108 CD2 HIS A 78 -13.376 -14.595 6.682 1.00 73.00 C ATOM 1109 CE1 HIS A 78 -13.135 -13.574 8.611 1.00 21.21 C ATOM 1110 NE2 HIS A 78 -14.058 -14.177 7.836 1.00 70.41 N ATOM 0 H HIS A 78 -8.971 -13.937 4.560 1.00 10.35 H new ATOM 0 HA HIS A 78 -9.498 -14.865 7.216 1.00 52.34 H new ATOM 0 HB2 HIS A 78 -10.777 -13.374 5.359 1.00 52.30 H new ATOM 0 HB3 HIS A 78 -11.435 -14.934 4.909 1.00 52.30 H new ATOM 0 HD2 HIS A 78 -13.813 -15.112 5.840 1.00 73.00 H new ATOM 0 HE1 HIS A 78 -13.336 -13.144 9.581 1.00 21.21 H new ATOM 0 HE2 HIS A 78 -15.048 -14.304 8.045 1.00 70.41 H new ATOM 1117 N GLU A 79 -9.085 -17.150 5.014 1.00 41.12 N ATOM 1118 CA GLU A 79 -8.886 -18.595 4.868 1.00 4.34 C ATOM 1119 C GLU A 79 -7.863 -19.133 5.881 1.00 53.13 C ATOM 1120 O GLU A 79 -7.441 -20.281 5.780 1.00 4.41 O ATOM 1121 CB GLU A 79 -8.544 -18.948 3.405 1.00 3.31 C ATOM 1122 CG GLU A 79 -9.456 -20.015 2.792 1.00 45.53 C ATOM 1123 CD GLU A 79 -9.100 -21.425 3.267 1.00 73.22 C ATOM 1124 OE1 GLU A 79 -9.651 -21.865 4.301 1.00 72.24 O ATOM 1125 OE2 GLU A 79 -8.322 -22.114 2.568 1.00 52.41 O ATOM 0 H GLU A 79 -8.635 -16.610 4.275 1.00 41.12 H new ATOM 0 HA GLU A 79 -9.822 -19.102 5.104 1.00 4.34 H new ATOM 0 HB2 GLU A 79 -8.603 -18.043 2.800 1.00 3.31 H new ATOM 0 HB3 GLU A 79 -7.512 -19.296 3.358 1.00 3.31 H new ATOM 0 HG2 GLU A 79 -10.492 -19.797 3.052 1.00 45.53 H new ATOM 0 HG3 GLU A 79 -9.384 -19.971 1.705 1.00 45.53 H new ATOM 1130 N GLY A 80 -7.426 -18.319 6.848 1.00 73.42 N ATOM 1131 CA GLY A 80 -6.479 -18.740 7.866 1.00 71.44 C ATOM 1132 C GLY A 80 -5.093 -18.959 7.296 1.00 2.33 C ATOM 1133 O GLY A 80 -4.290 -19.672 7.903 1.00 41.42 O ATOM 0 H GLY A 80 -7.725 -17.348 6.940 1.00 73.42 H new ATOM 0 HA2 GLY A 80 -6.433 -17.986 8.652 1.00 71.44 H new ATOM 0 HA3 GLY A 80 -6.830 -19.662 8.329 1.00 71.44 H new ATOM 1137 N GLU A 81 -4.802 -18.364 6.147 1.00 44.54 N ATOM 1138 CA GLU A 81 -3.557 -18.511 5.426 1.00 72.04 C ATOM 1139 C GLU A 81 -2.987 -17.129 5.130 1.00 64.42 C ATOM 1140 O GLU A 81 -3.689 -16.119 5.273 1.00 22.21 O ATOM 1141 CB GLU A 81 -3.802 -19.328 4.151 1.00 74.34 C ATOM 1142 CG GLU A 81 -4.747 -18.614 3.161 1.00 32.02 C ATOM 1143 CD GLU A 81 -4.927 -19.305 1.802 1.00 45.44 C ATOM 1144 OE1 GLU A 81 -4.010 -20.051 1.378 1.00 32.15 O ATOM 1145 OE2 GLU A 81 -5.847 -18.931 1.038 1.00 50.54 O ATOM 0 H GLU A 81 -5.459 -17.741 5.677 1.00 44.54 H new ATOM 0 HA GLU A 81 -2.823 -19.051 6.024 1.00 72.04 H new ATOM 0 HB2 GLU A 81 -2.848 -19.524 3.660 1.00 74.34 H new ATOM 0 HB3 GLU A 81 -4.227 -20.295 4.420 1.00 74.34 H new ATOM 0 HG2 GLU A 81 -5.726 -18.513 3.630 1.00 32.02 H new ATOM 0 HG3 GLU A 81 -4.370 -17.606 2.989 1.00 32.02 H new ATOM 1150 N THR A 82 -1.732 -17.080 4.693 1.00 41.40 N ATOM 1151 CA THR A 82 -1.073 -15.831 4.351 1.00 53.34 C ATOM 1152 C THR A 82 -0.228 -16.059 3.095 1.00 62.12 C ATOM 1153 O THR A 82 0.332 -17.144 2.903 1.00 1.45 O ATOM 1154 CB THR A 82 -0.291 -15.243 5.555 1.00 15.32 C ATOM 1155 OG1 THR A 82 1.030 -15.723 5.635 1.00 61.14 O ATOM 1156 CG2 THR A 82 -0.912 -15.553 6.929 1.00 73.02 C ATOM 0 H THR A 82 -1.147 -17.906 4.567 1.00 41.40 H new ATOM 0 HA THR A 82 -1.809 -15.062 4.118 1.00 53.34 H new ATOM 0 HB THR A 82 -0.327 -14.172 5.354 1.00 15.32 H new ATOM 0 HG1 THR A 82 1.316 -15.740 6.572 1.00 61.14 H new ATOM 0 HG21 THR A 82 -0.302 -15.105 7.713 1.00 73.02 H new ATOM 0 HG22 THR A 82 -1.920 -15.142 6.974 1.00 73.02 H new ATOM 0 HG23 THR A 82 -0.954 -16.632 7.074 1.00 73.02 H new ATOM 1164 N ALA A 83 -0.137 -15.037 2.250 1.00 33.01 N ATOM 1165 CA ALA A 83 0.643 -14.995 1.027 1.00 72.20 C ATOM 1166 C ALA A 83 1.517 -13.745 1.097 1.00 54.31 C ATOM 1167 O ALA A 83 1.619 -13.108 2.150 1.00 10.55 O ATOM 1168 CB ALA A 83 -0.299 -14.999 -0.190 1.00 1.14 C ATOM 0 H ALA A 83 -0.638 -14.164 2.415 1.00 33.01 H new ATOM 0 HA ALA A 83 1.284 -15.870 0.918 1.00 72.20 H new ATOM 0 HB1 ALA A 83 0.290 -14.967 -1.106 1.00 1.14 H new ATOM 0 HB2 ALA A 83 -0.904 -15.906 -0.179 1.00 1.14 H new ATOM 0 HB3 ALA A 83 -0.951 -14.127 -0.148 1.00 1.14 H new ATOM 1174 N TYR A 84 2.157 -13.370 -0.010 1.00 3.23 N ATOM 1175 CA TYR A 84 2.753 -12.060 -0.158 1.00 63.34 C ATOM 1176 C TYR A 84 1.860 -11.214 -1.051 1.00 33.32 C ATOM 1177 O TYR A 84 1.048 -11.760 -1.797 1.00 13.25 O ATOM 1178 CB TYR A 84 4.168 -12.193 -0.716 1.00 51.41 C ATOM 1179 CG TYR A 84 4.270 -12.590 -2.174 1.00 50.32 C ATOM 1180 CD1 TYR A 84 4.276 -13.948 -2.539 1.00 63.34 C ATOM 1181 CD2 TYR A 84 4.389 -11.595 -3.163 1.00 11.31 C ATOM 1182 CE1 TYR A 84 4.404 -14.317 -3.889 1.00 14.32 C ATOM 1183 CE2 TYR A 84 4.508 -11.958 -4.514 1.00 61.14 C ATOM 1184 CZ TYR A 84 4.528 -13.320 -4.882 1.00 11.13 C ATOM 1185 OH TYR A 84 4.691 -13.668 -6.186 1.00 13.21 O ATOM 0 H TYR A 84 2.272 -13.972 -0.825 1.00 3.23 H new ATOM 0 HA TYR A 84 2.836 -11.564 0.809 1.00 63.34 H new ATOM 0 HB2 TYR A 84 4.681 -11.241 -0.582 1.00 51.41 H new ATOM 0 HB3 TYR A 84 4.705 -12.931 -0.120 1.00 51.41 H new ATOM 0 HD1 TYR A 84 4.182 -14.710 -1.779 1.00 63.34 H new ATOM 0 HD2 TYR A 84 4.389 -10.552 -2.882 1.00 11.31 H new ATOM 0 HE1 TYR A 84 4.408 -15.361 -4.167 1.00 14.32 H new ATOM 0 HE2 TYR A 84 4.584 -11.193 -5.273 1.00 61.14 H new ATOM 0 HH TYR A 84 4.758 -12.859 -6.735 1.00 13.21 H new ATOM 1194 N ILE A 85 2.029 -9.892 -1.014 1.00 44.23 N ATOM 1195 CA ILE A 85 1.397 -8.995 -1.977 1.00 25.23 C ATOM 1196 C ILE A 85 2.419 -8.011 -2.509 1.00 62.31 C ATOM 1197 O ILE A 85 3.476 -7.803 -1.911 1.00 12.22 O ATOM 1198 CB ILE A 85 0.143 -8.292 -1.409 1.00 30.41 C ATOM 1199 CG1 ILE A 85 0.447 -7.376 -0.210 1.00 30.31 C ATOM 1200 CG2 ILE A 85 -0.931 -9.341 -1.107 1.00 3.24 C ATOM 1201 CD1 ILE A 85 -0.734 -6.467 0.136 1.00 73.20 C ATOM 0 H ILE A 85 2.605 -9.417 -0.319 1.00 44.23 H new ATOM 0 HA ILE A 85 1.033 -9.598 -2.809 1.00 25.23 H new ATOM 0 HB ILE A 85 -0.241 -7.612 -2.169 1.00 30.41 H new ATOM 0 HG12 ILE A 85 0.700 -7.987 0.657 1.00 30.31 H new ATOM 0 HG13 ILE A 85 1.321 -6.764 -0.434 1.00 30.31 H new ATOM 0 HG21 ILE A 85 -1.817 -8.849 -0.706 1.00 3.24 H new ATOM 0 HG22 ILE A 85 -1.192 -9.869 -2.024 1.00 3.24 H new ATOM 0 HG23 ILE A 85 -0.549 -10.053 -0.375 1.00 3.24 H new ATOM 0 HD11 ILE A 85 -0.473 -5.839 0.988 1.00 73.20 H new ATOM 0 HD12 ILE A 85 -0.971 -5.836 -0.721 1.00 73.20 H new ATOM 0 HD13 ILE A 85 -1.601 -7.077 0.388 1.00 73.20 H new ATOM 1212 N ARG A 86 2.091 -7.376 -3.626 1.00 23.04 N ATOM 1213 CA ARG A 86 2.960 -6.488 -4.379 1.00 24.25 C ATOM 1214 C ARG A 86 2.302 -5.117 -4.433 1.00 72.33 C ATOM 1215 O ARG A 86 1.307 -4.958 -5.138 1.00 22.42 O ATOM 1216 CB ARG A 86 3.194 -7.082 -5.775 1.00 23.13 C ATOM 1217 CG ARG A 86 4.014 -8.388 -5.741 1.00 45.14 C ATOM 1218 CD ARG A 86 5.395 -8.245 -6.384 1.00 70.11 C ATOM 1219 NE ARG A 86 5.287 -7.890 -7.810 1.00 54.01 N ATOM 1220 CZ ARG A 86 5.667 -6.724 -8.349 1.00 45.02 C ATOM 1221 NH1 ARG A 86 6.551 -5.949 -7.728 1.00 51.22 N ATOM 1222 NH2 ARG A 86 5.136 -6.336 -9.501 1.00 44.14 N ATOM 0 H ARG A 86 1.168 -7.472 -4.050 1.00 23.04 H new ATOM 0 HA ARG A 86 3.936 -6.380 -3.905 1.00 24.25 H new ATOM 0 HB2 ARG A 86 2.231 -7.275 -6.248 1.00 23.13 H new ATOM 0 HB3 ARG A 86 3.712 -6.349 -6.394 1.00 23.13 H new ATOM 0 HG2 ARG A 86 4.133 -8.709 -4.706 1.00 45.14 H new ATOM 0 HG3 ARG A 86 3.459 -9.172 -6.256 1.00 45.14 H new ATOM 0 HD2 ARG A 86 5.966 -7.479 -5.859 1.00 70.11 H new ATOM 0 HD3 ARG A 86 5.945 -9.180 -6.280 1.00 70.11 H new ATOM 0 HE ARG A 86 4.891 -8.589 -8.438 1.00 54.01 H new ATOM 0 HH11 ARG A 86 6.946 -6.241 -6.834 1.00 51.22 H new ATOM 0 HH12 ARG A 86 6.835 -5.063 -8.146 1.00 51.22 H new ATOM 0 HH21 ARG A 86 4.445 -6.924 -9.968 1.00 44.14 H new ATOM 0 HH22 ARG A 86 5.418 -5.450 -9.920 1.00 44.14 H new ATOM 1233 N VAL A 87 2.777 -4.173 -3.627 1.00 64.21 N ATOM 1234 CA VAL A 87 2.345 -2.779 -3.648 1.00 1.21 C ATOM 1235 C VAL A 87 2.871 -2.149 -4.945 1.00 44.41 C ATOM 1236 O VAL A 87 4.033 -2.388 -5.288 1.00 23.23 O ATOM 1237 CB VAL A 87 2.909 -2.078 -2.384 1.00 75.20 C ATOM 1238 CG1 VAL A 87 2.845 -0.544 -2.441 1.00 32.35 C ATOM 1239 CG2 VAL A 87 2.171 -2.575 -1.129 1.00 44.40 C ATOM 0 H VAL A 87 3.491 -4.360 -2.923 1.00 64.21 H new ATOM 0 HA VAL A 87 1.260 -2.679 -3.631 1.00 1.21 H new ATOM 0 HB VAL A 87 3.965 -2.345 -2.341 1.00 75.20 H new ATOM 0 HG11 VAL A 87 3.257 -0.128 -1.522 1.00 32.35 H new ATOM 0 HG12 VAL A 87 3.424 -0.187 -3.293 1.00 32.35 H new ATOM 0 HG13 VAL A 87 1.808 -0.227 -2.549 1.00 32.35 H new ATOM 0 HG21 VAL A 87 2.575 -2.076 -0.248 1.00 44.40 H new ATOM 0 HG22 VAL A 87 1.108 -2.349 -1.218 1.00 44.40 H new ATOM 0 HG23 VAL A 87 2.306 -3.652 -1.030 1.00 44.40 H new ATOM 1249 N LYS A 88 2.083 -1.311 -5.635 1.00 23.23 N ATOM 1250 CA LYS A 88 2.638 -0.349 -6.593 1.00 34.25 C ATOM 1251 C LYS A 88 1.942 0.995 -6.460 1.00 11.14 C ATOM 1252 O LYS A 88 0.898 1.074 -5.830 1.00 53.33 O ATOM 1253 CB LYS A 88 2.519 -0.870 -8.027 1.00 12.32 C ATOM 1254 CG LYS A 88 1.067 -1.077 -8.454 1.00 33.54 C ATOM 1255 CD LYS A 88 0.842 -1.954 -9.683 1.00 41.44 C ATOM 1256 CE LYS A 88 0.749 -3.426 -9.269 1.00 41.33 C ATOM 1257 NZ LYS A 88 0.027 -4.242 -10.263 1.00 62.50 N ATOM 0 H LYS A 88 1.067 -1.281 -5.547 1.00 23.23 H new ATOM 0 HA LYS A 88 3.696 -0.220 -6.366 1.00 34.25 H new ATOM 0 HB2 LYS A 88 2.998 -0.166 -8.707 1.00 12.32 H new ATOM 0 HB3 LYS A 88 3.058 -1.813 -8.114 1.00 12.32 H new ATOM 0 HG2 LYS A 88 0.523 -1.515 -7.617 1.00 33.54 H new ATOM 0 HG3 LYS A 88 0.624 -0.100 -8.645 1.00 33.54 H new ATOM 0 HD2 LYS A 88 -0.074 -1.653 -10.192 1.00 41.44 H new ATOM 0 HD3 LYS A 88 1.660 -1.818 -10.391 1.00 41.44 H new ATOM 0 HE2 LYS A 88 1.753 -3.827 -9.133 1.00 41.33 H new ATOM 0 HE3 LYS A 88 0.244 -3.499 -8.306 1.00 41.33 H new ATOM 0 HZ1 LYS A 88 -0.011 -5.230 -9.940 1.00 62.50 H new ATOM 0 HZ2 LYS A 88 -0.940 -3.877 -10.375 1.00 62.50 H new ATOM 0 HZ3 LYS A 88 0.522 -4.195 -11.176 1.00 62.50 H new ATOM 1267 N VAL A 89 2.484 2.037 -7.079 1.00 33.32 N ATOM 1268 CA VAL A 89 1.838 3.335 -7.216 1.00 54.10 C ATOM 1269 C VAL A 89 0.823 3.211 -8.340 1.00 45.20 C ATOM 1270 O VAL A 89 1.109 2.560 -9.345 1.00 61.53 O ATOM 1271 CB VAL A 89 2.900 4.422 -7.471 1.00 51.30 C ATOM 1272 CG1 VAL A 89 2.297 5.802 -7.739 1.00 21.13 C ATOM 1273 CG2 VAL A 89 3.805 4.567 -6.244 1.00 4.01 C ATOM 0 H VAL A 89 3.408 2.001 -7.510 1.00 33.32 H new ATOM 0 HA VAL A 89 1.317 3.635 -6.307 1.00 54.10 H new ATOM 0 HB VAL A 89 3.450 4.097 -8.354 1.00 51.30 H new ATOM 0 HG11 VAL A 89 3.097 6.522 -7.911 1.00 21.13 H new ATOM 0 HG12 VAL A 89 1.657 5.754 -8.620 1.00 21.13 H new ATOM 0 HG13 VAL A 89 1.707 6.115 -6.878 1.00 21.13 H new ATOM 0 HG21 VAL A 89 4.553 5.337 -6.432 1.00 4.01 H new ATOM 0 HG22 VAL A 89 3.204 4.849 -5.380 1.00 4.01 H new ATOM 0 HG23 VAL A 89 4.303 3.618 -6.045 1.00 4.01 H new ATOM 1283 N ASP A 90 -0.331 3.838 -8.156 1.00 52.10 N ATOM 1284 CA ASP A 90 -1.332 4.068 -9.195 1.00 53.24 C ATOM 1285 C ASP A 90 -0.762 5.113 -10.150 1.00 41.03 C ATOM 1286 O ASP A 90 -0.384 4.767 -11.288 1.00 32.41 O ATOM 1287 CB ASP A 90 -2.656 4.544 -8.570 1.00 45.13 C ATOM 1288 CG ASP A 90 -3.840 4.534 -9.544 1.00 14.23 C ATOM 1289 OD1 ASP A 90 -3.816 3.843 -10.589 1.00 30.31 O ATOM 1290 OD2 ASP A 90 -4.882 5.154 -9.217 1.00 5.22 O ATOM 0 H ASP A 90 -0.608 4.214 -7.249 1.00 52.10 H new ATOM 0 HA ASP A 90 -1.551 3.147 -9.736 1.00 53.24 H new ATOM 0 HB2 ASP A 90 -2.894 3.908 -7.717 1.00 45.13 H new ATOM 0 HB3 ASP A 90 -2.522 5.555 -8.186 1.00 45.13 H new