USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 499 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 52 THR OG1 : rot -113:sc= 1.26 USER MOD Single : A 14 SER OG : rot 40:sc= 0.0716 USER MOD Single : A 16 ASN : amide:sc= -1.1 K(o=-1.1,f=-0.19) USER MOD Single : A 21 SER OG : rot 180:sc= -0.104 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) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.318 K(o=-0.32,f=-1) USER MOD Single : A 36 MET CE :methyl 162:sc= -1.49 (180deg=-2.02) 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 -168:sc= -0.33 (180deg=-0.605) USER MOD Single : A 64 THR OG1 : rot 80:sc= 0.835 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= -0.502 X(o=-0.5,f=-0.48) USER MOD Single : A 73 THR OG1 : rot 75:sc= 0.222 USER MOD Single : A 74 LYS NZ :NH3+ 160:sc= -0.0815 (180deg=-0.475) USER MOD Single : A 77 SER OG : rot 57:sc= 1.27 USER MOD Single : A 78 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.069) USER MOD Single : A 82 THR OG1 : rot 180:sc= -1.91! USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -4.498 11.629 -7.202 1.00 1.10 N ATOM 180 CA SER A 14 -3.581 12.544 -6.560 1.00 42.14 C ATOM 181 C SER A 14 -2.361 11.782 -6.042 1.00 42.25 C ATOM 182 O SER A 14 -2.382 10.556 -5.921 1.00 33.03 O ATOM 183 CB SER A 14 -4.315 13.288 -5.455 1.00 2.34 C ATOM 184 OG SER A 14 -5.369 14.063 -6.010 1.00 43.22 O ATOM 0 HA SER A 14 -3.215 13.282 -7.274 1.00 42.14 H new ATOM 0 HB2 SER A 14 -4.716 12.578 -4.731 1.00 2.34 H new ATOM 0 HB3 SER A 14 -3.621 13.934 -4.917 1.00 2.34 H new ATOM 0 HG SER A 14 -5.810 13.553 -6.722 1.00 43.22 H new ATOM 189 N GLU A 15 -1.296 12.508 -5.709 1.00 40.53 N ATOM 190 CA GLU A 15 0.039 11.977 -5.436 1.00 13.23 C ATOM 191 C GLU A 15 0.129 11.229 -4.090 1.00 62.45 C ATOM 192 O GLU A 15 1.157 11.283 -3.418 1.00 55.31 O ATOM 193 CB GLU A 15 1.097 13.101 -5.520 1.00 51.42 C ATOM 194 CG GLU A 15 0.922 14.142 -6.638 1.00 71.31 C ATOM 195 CD GLU A 15 0.132 15.351 -6.134 1.00 24.43 C ATOM 196 OE1 GLU A 15 0.744 16.277 -5.547 1.00 51.23 O ATOM 197 OE2 GLU A 15 -1.118 15.333 -6.189 1.00 11.12 O ATOM 0 H GLU A 15 -1.341 13.523 -5.618 1.00 40.53 H new ATOM 0 HA GLU A 15 0.247 11.237 -6.209 1.00 13.23 H new ATOM 0 HB2 GLU A 15 1.108 13.627 -4.566 1.00 51.42 H new ATOM 0 HB3 GLU A 15 2.076 12.637 -5.640 1.00 51.42 H new ATOM 0 HG2 GLU A 15 1.899 14.464 -6.997 1.00 71.31 H new ATOM 0 HG3 GLU A 15 0.404 13.690 -7.484 1.00 71.31 H new ATOM 202 N ASN A 16 -0.945 10.589 -3.626 1.00 61.22 N ATOM 203 CA ASN A 16 -1.040 9.827 -2.380 1.00 13.34 C ATOM 204 C ASN A 16 -1.786 8.506 -2.662 1.00 24.10 C ATOM 205 O ASN A 16 -2.321 7.883 -1.746 1.00 33.20 O ATOM 206 CB ASN A 16 -1.626 10.664 -1.197 1.00 40.34 C ATOM 207 CG ASN A 16 -1.671 12.184 -1.411 1.00 40.35 C ATOM 208 OD1 ASN A 16 -2.730 12.798 -1.400 1.00 74.05 O ATOM 209 ND2 ASN A 16 -0.541 12.846 -1.630 1.00 20.42 N ATOM 0 H ASN A 16 -1.825 10.589 -4.141 1.00 61.22 H new ATOM 0 HA ASN A 16 -0.039 9.575 -2.030 1.00 13.34 H new ATOM 0 HB2 ASN A 16 -2.639 10.314 -0.996 1.00 40.34 H new ATOM 0 HB3 ASN A 16 -1.035 10.459 -0.304 1.00 40.34 H new ATOM 0 HD21 ASN A 16 -0.562 13.854 -1.786 1.00 20.42 H new ATOM 0 HD22 ASN A 16 0.348 12.347 -1.642 1.00 20.42 H new ATOM 215 N ARG A 17 -1.836 8.064 -3.932 1.00 43.14 N ATOM 216 CA ARG A 17 -2.645 6.922 -4.393 1.00 54.22 C ATOM 217 C ARG A 17 -1.773 5.743 -4.826 1.00 53.43 C ATOM 218 O ARG A 17 -0.772 5.938 -5.521 1.00 74.32 O ATOM 219 CB ARG A 17 -3.594 7.360 -5.536 1.00 24.04 C ATOM 220 CG ARG A 17 -4.961 6.663 -5.451 1.00 35.10 C ATOM 221 CD ARG A 17 -5.107 5.448 -6.360 1.00 72.13 C ATOM 222 NE ARG A 17 -6.428 4.846 -6.167 1.00 71.04 N ATOM 223 CZ ARG A 17 -7.584 5.180 -6.746 1.00 11.13 C ATOM 224 NH1 ARG A 17 -7.634 5.937 -7.831 1.00 72.41 N ATOM 225 NH2 ARG A 17 -8.708 4.751 -6.204 1.00 62.01 N ATOM 0 H ARG A 17 -1.302 8.502 -4.683 1.00 43.14 H new ATOM 0 HA ARG A 17 -3.247 6.581 -3.551 1.00 54.22 H new ATOM 0 HB2 ARG A 17 -3.735 8.440 -5.496 1.00 24.04 H new ATOM 0 HB3 ARG A 17 -3.132 7.135 -6.497 1.00 24.04 H new ATOM 0 HG2 ARG A 17 -5.133 6.353 -4.420 1.00 35.10 H new ATOM 0 HG3 ARG A 17 -5.739 7.384 -5.701 1.00 35.10 H new ATOM 0 HD2 ARG A 17 -4.979 5.743 -7.402 1.00 72.13 H new ATOM 0 HD3 ARG A 17 -4.328 4.719 -6.137 1.00 72.13 H new ATOM 0 HE ARG A 17 -6.471 4.071 -5.505 1.00 71.04 H new ATOM 0 HH11 ARG A 17 -6.772 6.284 -8.251 1.00 72.41 H new ATOM 0 HH12 ARG A 17 -8.535 6.173 -8.247 1.00 72.41 H new ATOM 0 HH21 ARG A 17 -8.681 4.177 -5.361 1.00 62.01 H new ATOM 0 HH22 ARG A 17 -9.604 4.993 -6.628 1.00 62.01 H new ATOM 236 N VAL A 18 -2.182 4.525 -4.477 1.00 2.13 N ATOM 237 CA VAL A 18 -1.432 3.279 -4.655 1.00 15.52 C ATOM 238 C VAL A 18 -2.406 2.123 -4.904 1.00 44.22 C ATOM 239 O VAL A 18 -3.613 2.268 -4.706 1.00 31.24 O ATOM 240 CB VAL A 18 -0.567 2.998 -3.400 1.00 12.23 C ATOM 241 CG1 VAL A 18 0.836 3.589 -3.568 1.00 15.44 C ATOM 242 CG2 VAL A 18 -1.214 3.502 -2.097 1.00 13.51 C ATOM 0 H VAL A 18 -3.091 4.370 -4.040 1.00 2.13 H new ATOM 0 HA VAL A 18 -0.771 3.375 -5.517 1.00 15.52 H new ATOM 0 HB VAL A 18 -0.491 1.914 -3.311 1.00 12.23 H new ATOM 0 HG11 VAL A 18 1.428 3.381 -2.676 1.00 15.44 H new ATOM 0 HG12 VAL A 18 1.318 3.140 -4.436 1.00 15.44 H new ATOM 0 HG13 VAL A 18 0.762 4.667 -3.711 1.00 15.44 H new ATOM 0 HG21 VAL A 18 -0.560 3.276 -1.255 1.00 13.51 H new ATOM 0 HG22 VAL A 18 -1.366 4.580 -2.159 1.00 13.51 H new ATOM 0 HG23 VAL A 18 -2.175 3.008 -1.953 1.00 13.51 H new ATOM 252 N VAL A 19 -1.894 0.956 -5.286 1.00 43.22 N ATOM 253 CA VAL A 19 -2.626 -0.288 -5.439 1.00 32.13 C ATOM 254 C VAL A 19 -1.790 -1.424 -4.816 1.00 55.33 C ATOM 255 O VAL A 19 -0.628 -1.217 -4.452 1.00 71.44 O ATOM 256 CB VAL A 19 -2.872 -0.497 -6.937 1.00 24.00 C ATOM 257 CG1 VAL A 19 -3.604 0.652 -7.648 1.00 24.13 C ATOM 258 CG2 VAL A 19 -1.577 -0.717 -7.676 1.00 12.34 C ATOM 0 H VAL A 19 -0.904 0.852 -5.508 1.00 43.22 H new ATOM 0 HA VAL A 19 -3.590 -0.271 -4.930 1.00 32.13 H new ATOM 0 HB VAL A 19 -3.518 -1.374 -6.966 1.00 24.00 H new ATOM 0 HG11 VAL A 19 -3.729 0.407 -8.703 1.00 24.13 H new ATOM 0 HG12 VAL A 19 -4.583 0.798 -7.191 1.00 24.13 H new ATOM 0 HG13 VAL A 19 -3.020 1.568 -7.555 1.00 24.13 H new ATOM 0 HG21 VAL A 19 -1.783 -0.862 -8.736 1.00 12.34 H new ATOM 0 HG22 VAL A 19 -0.933 0.153 -7.548 1.00 12.34 H new ATOM 0 HG23 VAL A 19 -1.077 -1.601 -7.279 1.00 12.34 H new ATOM 268 N VAL A 20 -2.337 -2.638 -4.748 1.00 43.54 N ATOM 269 CA VAL A 20 -1.675 -3.829 -4.213 1.00 62.42 C ATOM 270 C VAL A 20 -1.982 -5.015 -5.149 1.00 4.53 C ATOM 271 O VAL A 20 -2.904 -4.930 -5.966 1.00 55.54 O ATOM 272 CB VAL A 20 -2.137 -4.068 -2.759 1.00 2.53 C ATOM 273 CG1 VAL A 20 -1.230 -5.042 -1.993 1.00 72.25 C ATOM 274 CG2 VAL A 20 -2.200 -2.785 -1.920 1.00 63.05 C ATOM 0 H VAL A 20 -3.285 -2.826 -5.075 1.00 43.54 H new ATOM 0 HA VAL A 20 -0.593 -3.703 -4.178 1.00 62.42 H new ATOM 0 HB VAL A 20 -3.135 -4.488 -2.881 1.00 2.53 H new ATOM 0 HG11 VAL A 20 -1.607 -5.169 -0.978 1.00 72.25 H new ATOM 0 HG12 VAL A 20 -1.222 -6.007 -2.500 1.00 72.25 H new ATOM 0 HG13 VAL A 20 -0.216 -4.643 -1.956 1.00 72.25 H new ATOM 0 HG21 VAL A 20 -2.532 -3.027 -0.910 1.00 63.05 H new ATOM 0 HG22 VAL A 20 -1.211 -2.329 -1.878 1.00 63.05 H new ATOM 0 HG23 VAL A 20 -2.902 -2.087 -2.375 1.00 63.05 H new ATOM 284 N SER A 21 -1.226 -6.117 -5.092 1.00 44.21 N ATOM 285 CA SER A 21 -1.333 -7.257 -6.001 1.00 53.40 C ATOM 286 C SER A 21 -0.832 -8.501 -5.275 1.00 75.31 C ATOM 287 O SER A 21 -0.143 -8.364 -4.267 1.00 34.21 O ATOM 288 CB SER A 21 -0.490 -7.009 -7.264 1.00 35.13 C ATOM 289 OG SER A 21 -0.470 -5.636 -7.631 1.00 12.04 O ATOM 0 H SER A 21 -0.499 -6.241 -4.387 1.00 44.21 H new ATOM 0 HA SER A 21 -2.371 -7.394 -6.304 1.00 53.40 H new ATOM 0 HB2 SER A 21 0.530 -7.353 -7.092 1.00 35.13 H new ATOM 0 HB3 SER A 21 -0.891 -7.599 -8.089 1.00 35.13 H new ATOM 0 HG SER A 21 0.077 -5.521 -8.436 1.00 12.04 H new ATOM 294 N GLY A 22 -1.106 -9.702 -5.781 1.00 21.13 N ATOM 295 CA GLY A 22 -0.721 -10.951 -5.128 1.00 74.10 C ATOM 296 C GLY A 22 -1.631 -11.326 -3.961 1.00 64.20 C ATOM 297 O GLY A 22 -1.306 -12.239 -3.207 1.00 64.51 O ATOM 0 H GLY A 22 -1.604 -9.836 -6.661 1.00 21.13 H new ATOM 0 HA2 GLY A 22 -0.733 -11.756 -5.863 1.00 74.10 H new ATOM 0 HA3 GLY A 22 0.304 -10.864 -4.767 1.00 74.10 H new ATOM 301 N LEU A 23 -2.758 -10.631 -3.765 1.00 43.32 N ATOM 302 CA LEU A 23 -3.612 -10.862 -2.622 1.00 43.32 C ATOM 303 C LEU A 23 -4.145 -12.300 -2.578 1.00 75.40 C ATOM 304 O LEU A 23 -4.362 -12.925 -3.626 1.00 54.32 O ATOM 305 CB LEU A 23 -4.766 -9.852 -2.635 1.00 32.34 C ATOM 306 CG LEU A 23 -4.417 -8.479 -2.054 1.00 2.15 C ATOM 307 CD1 LEU A 23 -4.091 -8.517 -0.557 1.00 43.24 C ATOM 308 CD2 LEU A 23 -3.390 -7.674 -2.834 1.00 72.21 C ATOM 0 H LEU A 23 -3.091 -9.901 -4.395 1.00 43.32 H new ATOM 0 HA LEU A 23 -3.016 -10.723 -1.720 1.00 43.32 H new ATOM 0 HB2 LEU A 23 -5.106 -9.722 -3.662 1.00 32.34 H new ATOM 0 HB3 LEU A 23 -5.602 -10.268 -2.073 1.00 32.34 H new ATOM 0 HG LEU A 23 -5.349 -7.926 -2.173 1.00 2.15 H new ATOM 0 HD11 LEU A 23 -3.853 -7.511 -0.211 1.00 43.24 H new ATOM 0 HD12 LEU A 23 -4.952 -8.896 -0.007 1.00 43.24 H new ATOM 0 HD13 LEU A 23 -3.236 -9.171 -0.387 1.00 43.24 H new ATOM 0 HD21 LEU A 23 -3.219 -6.721 -2.334 1.00 72.21 H new ATOM 0 HD22 LEU A 23 -2.454 -8.230 -2.885 1.00 72.21 H new ATOM 0 HD23 LEU A 23 -3.760 -7.493 -3.843 1.00 72.21 H new ATOM 319 N PRO A 24 -4.411 -12.813 -1.367 1.00 75.34 N ATOM 320 CA PRO A 24 -5.029 -14.114 -1.168 1.00 24.42 C ATOM 321 C PRO A 24 -6.458 -14.148 -1.721 1.00 34.54 C ATOM 322 O PRO A 24 -7.101 -13.100 -1.844 1.00 43.22 O ATOM 323 CB PRO A 24 -5.062 -14.309 0.351 1.00 32.54 C ATOM 324 CG PRO A 24 -5.102 -12.876 0.878 1.00 12.44 C ATOM 325 CD PRO A 24 -4.163 -12.181 -0.082 1.00 40.53 C ATOM 0 HA PRO A 24 -4.474 -14.896 -1.686 1.00 24.42 H new ATOM 0 HB2 PRO A 24 -5.935 -14.880 0.666 1.00 32.54 H new ATOM 0 HB3 PRO A 24 -4.184 -14.847 0.709 1.00 32.54 H new ATOM 0 HG2 PRO A 24 -6.107 -12.455 0.848 1.00 12.44 H new ATOM 0 HG3 PRO A 24 -4.759 -12.808 1.910 1.00 12.44 H new ATOM 0 HD2 PRO A 24 -4.361 -11.110 -0.123 1.00 40.53 H new ATOM 0 HD3 PRO A 24 -3.124 -12.302 0.224 1.00 40.53 H new ATOM 330 N PRO A 25 -7.006 -15.350 -1.963 1.00 54.22 N ATOM 331 CA PRO A 25 -8.396 -15.503 -2.351 1.00 34.32 C ATOM 332 C PRO A 25 -9.348 -15.071 -1.224 1.00 1.33 C ATOM 333 O PRO A 25 -10.394 -14.490 -1.522 1.00 1.32 O ATOM 334 CB PRO A 25 -8.538 -16.976 -2.748 1.00 14.11 C ATOM 335 CG PRO A 25 -7.428 -17.692 -1.986 1.00 14.03 C ATOM 336 CD PRO A 25 -6.329 -16.638 -1.893 1.00 63.50 C ATOM 0 HA PRO A 25 -8.672 -14.857 -3.184 1.00 34.32 H new ATOM 0 HB2 PRO A 25 -9.519 -17.366 -2.477 1.00 14.11 H new ATOM 0 HB3 PRO A 25 -8.428 -17.108 -3.824 1.00 14.11 H new ATOM 0 HG2 PRO A 25 -7.761 -18.014 -0.999 1.00 14.03 H new ATOM 0 HG3 PRO A 25 -7.087 -18.583 -2.514 1.00 14.03 H new ATOM 0 HD2 PRO A 25 -5.771 -16.736 -0.962 1.00 63.50 H new ATOM 0 HD3 PRO A 25 -5.612 -16.748 -2.707 1.00 63.50 H new ATOM 341 N SER A 26 -8.992 -15.284 0.052 1.00 35.44 N ATOM 342 CA SER A 26 -9.845 -14.993 1.203 1.00 34.05 C ATOM 343 C SER A 26 -9.220 -13.898 2.072 1.00 41.42 C ATOM 344 O SER A 26 -8.944 -14.073 3.262 1.00 3.24 O ATOM 345 CB SER A 26 -10.196 -16.291 1.958 1.00 15.23 C ATOM 346 OG SER A 26 -11.602 -16.399 2.067 1.00 71.11 O ATOM 0 H SER A 26 -8.085 -15.671 0.312 1.00 35.44 H new ATOM 0 HA SER A 26 -10.799 -14.586 0.866 1.00 34.05 H new ATOM 0 HB2 SER A 26 -9.793 -17.154 1.429 1.00 15.23 H new ATOM 0 HB3 SER A 26 -9.742 -16.284 2.949 1.00 15.23 H new ATOM 0 HG SER A 26 -11.831 -17.224 2.545 1.00 71.11 H new ATOM 351 N GLY A 27 -9.031 -12.729 1.467 1.00 71.41 N ATOM 352 CA GLY A 27 -8.874 -11.464 2.160 1.00 24.22 C ATOM 353 C GLY A 27 -9.787 -10.457 1.487 1.00 23.44 C ATOM 354 O GLY A 27 -10.198 -10.641 0.335 1.00 43.33 O ATOM 0 H GLY A 27 -8.982 -12.638 0.452 1.00 71.41 H new ATOM 0 HA2 GLY A 27 -9.131 -11.570 3.214 1.00 24.22 H new ATOM 0 HA3 GLY A 27 -7.837 -11.130 2.117 1.00 24.22 H new ATOM 358 N SER A 28 -10.107 -9.388 2.204 1.00 22.41 N ATOM 359 CA SER A 28 -10.829 -8.244 1.686 1.00 3.31 C ATOM 360 C SER A 28 -10.052 -6.966 2.025 1.00 13.54 C ATOM 361 O SER A 28 -8.931 -7.002 2.545 1.00 20.03 O ATOM 362 CB SER A 28 -12.275 -8.233 2.220 1.00 61.21 C ATOM 363 OG SER A 28 -13.021 -9.325 1.712 1.00 63.01 O ATOM 0 H SER A 28 -9.862 -9.295 3.190 1.00 22.41 H new ATOM 0 HA SER A 28 -10.908 -8.304 0.600 1.00 3.31 H new ATOM 0 HB2 SER A 28 -12.263 -8.274 3.309 1.00 61.21 H new ATOM 0 HB3 SER A 28 -12.760 -7.298 1.942 1.00 61.21 H new ATOM 0 HG SER A 28 -13.933 -9.293 2.069 1.00 63.01 H new ATOM 368 N TRP A 29 -10.633 -5.815 1.688 1.00 15.32 N ATOM 369 CA TRP A 29 -10.104 -4.491 1.994 1.00 22.23 C ATOM 370 C TRP A 29 -10.012 -4.272 3.503 1.00 51.43 C ATOM 371 O TRP A 29 -9.247 -3.418 3.940 1.00 20.13 O ATOM 372 CB TRP A 29 -11.018 -3.443 1.357 1.00 60.10 C ATOM 373 CG TRP A 29 -12.459 -3.671 1.632 1.00 2.45 C ATOM 374 CD1 TRP A 29 -13.332 -4.272 0.801 1.00 43.30 C ATOM 375 CD2 TRP A 29 -13.179 -3.390 2.866 1.00 40.24 C ATOM 376 NE1 TRP A 29 -14.502 -4.496 1.491 1.00 24.45 N ATOM 377 CE2 TRP A 29 -14.455 -4.012 2.780 1.00 15.45 C ATOM 378 CE3 TRP A 29 -12.863 -2.710 4.061 1.00 40.32 C ATOM 379 CZ2 TRP A 29 -15.358 -4.021 3.853 1.00 72.33 C ATOM 380 CZ3 TRP A 29 -13.773 -2.692 5.133 1.00 64.33 C ATOM 381 CH2 TRP A 29 -15.012 -3.352 5.038 1.00 32.14 C ATOM 0 H TRP A 29 -11.515 -5.780 1.177 1.00 15.32 H new ATOM 0 HA TRP A 29 -9.096 -4.402 1.589 1.00 22.23 H new ATOM 0 HB2 TRP A 29 -10.738 -2.456 1.724 1.00 60.10 H new ATOM 0 HB3 TRP A 29 -10.858 -3.439 0.279 1.00 60.10 H new ATOM 0 HD1 TRP A 29 -13.146 -4.533 -0.230 1.00 43.30 H new ATOM 0 HE1 TRP A 29 -15.314 -4.968 1.092 1.00 24.45 H new ATOM 0 HE3 TRP A 29 -11.916 -2.200 4.153 1.00 40.32 H new ATOM 0 HZ2 TRP A 29 -16.304 -4.534 3.769 1.00 72.33 H new ATOM 0 HZ3 TRP A 29 -13.518 -2.165 6.040 1.00 64.33 H new ATOM 0 HH2 TRP A 29 -15.695 -3.344 5.874 1.00 32.14 H new ATOM 391 N GLN A 30 -10.777 -5.033 4.289 1.00 35.15 N ATOM 392 CA GLN A 30 -10.790 -4.960 5.734 1.00 2.42 C ATOM 393 C GLN A 30 -9.402 -5.337 6.235 1.00 73.13 C ATOM 394 O GLN A 30 -8.753 -4.504 6.872 1.00 72.41 O ATOM 395 CB GLN A 30 -11.917 -5.859 6.279 1.00 60.23 C ATOM 396 CG GLN A 30 -12.677 -5.256 7.459 1.00 15.12 C ATOM 397 CD GLN A 30 -12.134 -5.685 8.814 1.00 54.23 C ATOM 398 OE1 GLN A 30 -12.552 -6.697 9.359 1.00 52.33 O ATOM 399 NE2 GLN A 30 -11.283 -4.896 9.440 1.00 4.24 N ATOM 0 H GLN A 30 -11.419 -5.733 3.918 1.00 35.15 H new ATOM 0 HA GLN A 30 -11.006 -3.954 6.095 1.00 2.42 H new ATOM 0 HB2 GLN A 30 -12.622 -6.068 5.475 1.00 60.23 H new ATOM 0 HB3 GLN A 30 -11.490 -6.814 6.585 1.00 60.23 H new ATOM 0 HG2 GLN A 30 -12.638 -4.169 7.389 1.00 15.12 H new ATOM 0 HG3 GLN A 30 -13.726 -5.543 7.390 1.00 15.12 H new ATOM 0 HE21 GLN A 30 -10.937 -4.053 8.982 1.00 4.24 H new ATOM 0 HE22 GLN A 30 -10.971 -5.129 10.383 1.00 4.24 H new ATOM 406 N ASP A 31 -8.917 -6.535 5.879 1.00 24.11 N ATOM 407 CA ASP A 31 -7.556 -6.928 6.241 1.00 43.23 C ATOM 408 C ASP A 31 -6.534 -6.055 5.534 1.00 34.11 C ATOM 409 O ASP A 31 -5.503 -5.750 6.116 1.00 32.11 O ATOM 410 CB ASP A 31 -7.237 -8.414 5.979 1.00 43.30 C ATOM 411 CG ASP A 31 -6.579 -9.101 7.181 1.00 31.15 C ATOM 412 OD1 ASP A 31 -5.843 -8.424 7.935 1.00 71.00 O ATOM 413 OD2 ASP A 31 -6.913 -10.282 7.453 1.00 54.30 O ATOM 0 H ASP A 31 -9.439 -7.234 5.351 1.00 24.11 H new ATOM 0 HA ASP A 31 -7.494 -6.782 7.319 1.00 43.23 H new ATOM 0 HB2 ASP A 31 -8.158 -8.939 5.725 1.00 43.30 H new ATOM 0 HB3 ASP A 31 -6.577 -8.492 5.115 1.00 43.30 H new ATOM 417 N LEU A 32 -6.820 -5.584 4.312 1.00 3.15 N ATOM 418 CA LEU A 32 -5.908 -4.670 3.621 1.00 21.31 C ATOM 419 C LEU A 32 -5.624 -3.444 4.492 1.00 15.54 C ATOM 420 O LEU A 32 -4.465 -3.152 4.756 1.00 13.13 O ATOM 421 CB LEU A 32 -6.446 -4.265 2.243 1.00 60.21 C ATOM 422 CG LEU A 32 -5.419 -3.861 1.172 1.00 24.33 C ATOM 423 CD1 LEU A 32 -4.464 -2.762 1.618 1.00 61.24 C ATOM 424 CD2 LEU A 32 -4.618 -5.070 0.692 1.00 43.10 C ATOM 0 H LEU A 32 -7.664 -5.818 3.790 1.00 3.15 H new ATOM 0 HA LEU A 32 -4.968 -5.196 3.451 1.00 21.31 H new ATOM 0 HB2 LEU A 32 -7.030 -5.098 1.852 1.00 60.21 H new ATOM 0 HB3 LEU A 32 -7.133 -3.431 2.382 1.00 60.21 H new ATOM 0 HG LEU A 32 -6.008 -3.456 0.349 1.00 24.33 H new ATOM 0 HD11 LEU A 32 -3.770 -2.532 0.809 1.00 61.24 H new ATOM 0 HD12 LEU A 32 -5.032 -1.868 1.874 1.00 61.24 H new ATOM 0 HD13 LEU A 32 -3.905 -3.098 2.491 1.00 61.24 H new ATOM 0 HD21 LEU A 32 -3.900 -4.754 -0.065 1.00 43.10 H new ATOM 0 HD22 LEU A 32 -4.086 -5.512 1.535 1.00 43.10 H new ATOM 0 HD23 LEU A 32 -5.296 -5.808 0.263 1.00 43.10 H new ATOM 435 N LYS A 33 -6.658 -2.729 4.945 1.00 44.21 N ATOM 436 CA LYS A 33 -6.492 -1.524 5.751 1.00 60.32 C ATOM 437 C LYS A 33 -5.837 -1.854 7.095 1.00 24.22 C ATOM 438 O LYS A 33 -5.067 -1.053 7.612 1.00 23.20 O ATOM 439 CB LYS A 33 -7.867 -0.861 5.932 1.00 43.44 C ATOM 440 CG LYS A 33 -7.741 0.648 6.185 1.00 75.21 C ATOM 441 CD LYS A 33 -9.116 1.310 6.373 1.00 20.00 C ATOM 442 CE LYS A 33 -8.991 2.785 6.790 1.00 55.25 C ATOM 443 NZ LYS A 33 -8.779 2.970 8.244 1.00 74.41 N ATOM 0 H LYS A 33 -7.631 -2.972 4.761 1.00 44.21 H new ATOM 0 HA LYS A 33 -5.827 -0.825 5.243 1.00 60.32 H new ATOM 0 HB2 LYS A 33 -8.473 -1.031 5.042 1.00 43.44 H new ATOM 0 HB3 LYS A 33 -8.389 -1.328 6.767 1.00 43.44 H new ATOM 0 HG2 LYS A 33 -7.131 0.819 7.072 1.00 75.21 H new ATOM 0 HG3 LYS A 33 -7.224 1.115 5.347 1.00 75.21 H new ATOM 0 HD2 LYS A 33 -9.681 1.242 5.444 1.00 20.00 H new ATOM 0 HD3 LYS A 33 -9.680 0.765 7.130 1.00 20.00 H new ATOM 0 HE2 LYS A 33 -8.161 3.239 6.249 1.00 55.25 H new ATOM 0 HE3 LYS A 33 -9.894 3.317 6.492 1.00 55.25 H new ATOM 0 HZ1 LYS A 33 -8.703 3.985 8.457 1.00 74.41 H new ATOM 0 HZ2 LYS A 33 -9.582 2.565 8.766 1.00 74.41 H new ATOM 0 HZ3 LYS A 33 -7.902 2.490 8.531 1.00 74.41 H new ATOM 453 N ASP A 34 -6.126 -3.034 7.645 1.00 24.20 N ATOM 454 CA ASP A 34 -5.608 -3.507 8.930 1.00 35.32 C ATOM 455 C ASP A 34 -4.148 -3.936 8.876 1.00 62.42 C ATOM 456 O ASP A 34 -3.473 -3.950 9.901 1.00 44.55 O ATOM 457 CB ASP A 34 -6.416 -4.724 9.345 1.00 34.33 C ATOM 458 CG ASP A 34 -6.084 -5.223 10.750 1.00 60.00 C ATOM 459 OD1 ASP A 34 -6.214 -4.442 11.731 1.00 22.25 O ATOM 460 OD2 ASP A 34 -5.827 -6.433 10.901 1.00 42.30 O ATOM 0 H ASP A 34 -6.746 -3.708 7.195 1.00 24.20 H new ATOM 0 HA ASP A 34 -5.688 -2.675 9.630 1.00 35.32 H new ATOM 0 HB2 ASP A 34 -7.477 -4.480 9.295 1.00 34.33 H new ATOM 0 HB3 ASP A 34 -6.240 -5.528 8.631 1.00 34.33 H new ATOM 464 N HIS A 35 -3.688 -4.337 7.692 1.00 75.44 N ATOM 465 CA HIS A 35 -2.356 -4.883 7.437 1.00 24.24 C ATOM 466 C HIS A 35 -1.435 -3.842 6.798 1.00 72.32 C ATOM 467 O HIS A 35 -0.258 -3.750 7.150 1.00 61.22 O ATOM 468 CB HIS A 35 -2.441 -6.111 6.520 1.00 71.32 C ATOM 469 CG HIS A 35 -1.253 -7.036 6.616 1.00 54.33 C ATOM 470 ND1 HIS A 35 0.049 -6.755 6.258 1.00 4.54 N ATOM 471 CD2 HIS A 35 -1.287 -8.320 7.083 1.00 20.14 C ATOM 472 CE1 HIS A 35 0.782 -7.858 6.494 1.00 12.12 C ATOM 473 NE2 HIS A 35 0.009 -8.840 6.994 1.00 73.21 N ATOM 0 H HIS A 35 -4.258 -4.288 6.848 1.00 75.44 H new ATOM 0 HA HIS A 35 -1.938 -5.174 8.401 1.00 24.24 H new ATOM 0 HB2 HIS A 35 -3.344 -6.671 6.763 1.00 71.32 H new ATOM 0 HB3 HIS A 35 -2.543 -5.774 5.488 1.00 71.32 H new ATOM 0 HD2 HIS A 35 -2.158 -8.840 7.454 1.00 20.14 H new ATOM 0 HE1 HIS A 35 1.842 -7.944 6.308 1.00 12.12 H new ATOM 0 HE2 HIS A 35 0.309 -9.779 7.256 1.00 73.21 H new ATOM 480 N MET A 36 -1.918 -3.042 5.846 1.00 20.01 N ATOM 481 CA MET A 36 -1.140 -1.993 5.192 1.00 15.44 C ATOM 482 C MET A 36 -1.114 -0.736 6.073 1.00 40.14 C ATOM 483 O MET A 36 -1.438 0.352 5.614 1.00 23.20 O ATOM 484 CB MET A 36 -1.707 -1.765 3.783 1.00 74.32 C ATOM 485 CG MET A 36 -0.822 -0.882 2.896 1.00 23.11 C ATOM 486 SD MET A 36 -1.095 -1.198 1.137 1.00 32.04 S ATOM 487 CE MET A 36 0.188 -0.182 0.370 1.00 0.30 C ATOM 0 H MET A 36 -2.877 -3.107 5.503 1.00 20.01 H new ATOM 0 HA MET A 36 -0.097 -2.286 5.069 1.00 15.44 H new ATOM 0 HB2 MET A 36 -1.845 -2.730 3.296 1.00 74.32 H new ATOM 0 HB3 MET A 36 -2.692 -1.307 3.868 1.00 74.32 H new ATOM 0 HG2 MET A 36 -1.025 0.167 3.111 1.00 23.11 H new ATOM 0 HG3 MET A 36 0.226 -1.060 3.138 1.00 23.11 H new ATOM 0 HE1 MET A 36 0.350 -0.514 -0.656 1.00 0.30 H new ATOM 0 HE2 MET A 36 -0.127 0.862 0.369 1.00 0.30 H new ATOM 0 HE3 MET A 36 1.116 -0.280 0.934 1.00 0.30 H new ATOM 495 N ARG A 37 -0.715 -0.858 7.341 1.00 55.13 N ATOM 496 CA ARG A 37 -0.807 0.194 8.368 1.00 71.04 C ATOM 497 C ARG A 37 0.544 0.382 9.071 1.00 75.01 C ATOM 498 O ARG A 37 0.666 0.317 10.297 1.00 51.23 O ATOM 499 CB ARG A 37 -1.993 -0.119 9.300 1.00 1.40 C ATOM 500 CG ARG A 37 -1.812 -1.169 10.412 1.00 71.23 C ATOM 501 CD ARG A 37 -0.941 -2.379 10.028 1.00 71.13 C ATOM 502 NE ARG A 37 -0.672 -3.286 11.149 1.00 21.22 N ATOM 503 CZ ARG A 37 0.250 -3.074 12.094 1.00 3.53 C ATOM 504 NH1 ARG A 37 0.905 -1.915 12.164 1.00 64.43 N ATOM 505 NH2 ARG A 37 0.538 -4.015 12.980 1.00 32.13 N ATOM 0 H ARG A 37 -0.304 -1.720 7.698 1.00 55.13 H new ATOM 0 HA ARG A 37 -1.018 1.165 7.921 1.00 71.04 H new ATOM 0 HB2 ARG A 37 -2.294 0.815 9.775 1.00 1.40 H new ATOM 0 HB3 ARG A 37 -2.826 -0.441 8.675 1.00 1.40 H new ATOM 0 HG2 ARG A 37 -1.369 -0.683 11.281 1.00 71.23 H new ATOM 0 HG3 ARG A 37 -2.795 -1.529 10.714 1.00 71.23 H new ATOM 0 HD2 ARG A 37 -1.436 -2.935 9.232 1.00 71.13 H new ATOM 0 HD3 ARG A 37 0.007 -2.021 9.625 1.00 71.13 H new ATOM 0 HE ARG A 37 -1.228 -4.139 11.212 1.00 21.22 H new ATOM 0 HH11 ARG A 37 0.706 -1.175 11.491 1.00 64.43 H new ATOM 0 HH12 ARG A 37 1.606 -1.768 12.891 1.00 64.43 H new ATOM 0 HH21 ARG A 37 0.055 -4.913 12.946 1.00 32.13 H new ATOM 0 HH22 ARG A 37 1.243 -3.842 13.696 1.00 32.13 H new ATOM 516 N GLU A 38 1.604 0.479 8.276 1.00 73.05 N ATOM 517 CA GLU A 38 2.979 0.513 8.747 1.00 75.21 C ATOM 518 C GLU A 38 3.853 1.576 8.066 1.00 0.12 C ATOM 519 O GLU A 38 5.013 1.744 8.447 1.00 75.24 O ATOM 520 CB GLU A 38 3.575 -0.872 8.492 1.00 52.54 C ATOM 521 CG GLU A 38 4.189 -1.441 9.755 1.00 4.31 C ATOM 522 CD GLU A 38 4.953 -2.723 9.447 1.00 31.10 C ATOM 523 OE1 GLU A 38 6.046 -2.617 8.857 1.00 1.44 O ATOM 524 OE2 GLU A 38 4.462 -3.832 9.779 1.00 55.13 O ATOM 0 H GLU A 38 1.526 0.538 7.261 1.00 73.05 H new ATOM 0 HA GLU A 38 2.964 0.781 9.803 1.00 75.21 H new ATOM 0 HB2 GLU A 38 2.799 -1.544 8.126 1.00 52.54 H new ATOM 0 HB3 GLU A 38 4.334 -0.807 7.712 1.00 52.54 H new ATOM 0 HG2 GLU A 38 4.861 -0.708 10.201 1.00 4.31 H new ATOM 0 HG3 GLU A 38 3.407 -1.644 10.487 1.00 4.31 H new ATOM 529 N ALA A 39 3.335 2.272 7.054 1.00 60.22 N ATOM 530 CA ALA A 39 4.070 3.165 6.171 1.00 31.10 C ATOM 531 C ALA A 39 3.527 4.599 6.273 1.00 63.43 C ATOM 532 O ALA A 39 3.245 5.238 5.260 1.00 54.55 O ATOM 533 CB ALA A 39 4.043 2.579 4.751 1.00 31.01 C ATOM 0 H ALA A 39 2.343 2.223 6.820 1.00 60.22 H new ATOM 0 HA ALA A 39 5.115 3.239 6.471 1.00 31.10 H new ATOM 0 HB1 ALA A 39 4.590 3.237 4.076 1.00 31.01 H new ATOM 0 HB2 ALA A 39 4.509 1.594 4.755 1.00 31.01 H new ATOM 0 HB3 ALA A 39 3.010 2.490 4.414 1.00 31.01 H new ATOM 539 N GLY A 40 3.308 5.082 7.495 1.00 33.21 N ATOM 540 CA GLY A 40 2.788 6.427 7.783 1.00 53.53 C ATOM 541 C GLY A 40 1.403 6.290 8.397 1.00 60.45 C ATOM 542 O GLY A 40 1.316 5.769 9.508 1.00 0.20 O ATOM 0 H GLY A 40 3.491 4.538 8.338 1.00 33.21 H new ATOM 0 HA2 GLY A 40 3.455 6.952 8.467 1.00 53.53 H new ATOM 0 HA3 GLY A 40 2.740 7.018 6.868 1.00 53.53 H new ATOM 546 N ASP A 41 0.327 6.618 7.672 1.00 64.24 N ATOM 547 CA ASP A 41 -1.023 6.110 7.964 1.00 11.21 C ATOM 548 C ASP A 41 -1.861 5.944 6.681 1.00 14.11 C ATOM 549 O ASP A 41 -1.429 6.400 5.612 1.00 31.34 O ATOM 550 CB ASP A 41 -1.708 6.987 9.010 1.00 12.33 C ATOM 551 CG ASP A 41 -2.624 6.124 9.858 1.00 21.40 C ATOM 552 OD1 ASP A 41 -2.121 5.427 10.789 1.00 41.24 O ATOM 553 OD2 ASP A 41 -3.827 6.078 9.571 1.00 55.22 O ATOM 0 H ASP A 41 0.365 7.243 6.866 1.00 64.24 H new ATOM 0 HA ASP A 41 -0.931 5.111 8.390 1.00 11.21 H new ATOM 0 HB2 ASP A 41 -0.963 7.475 9.638 1.00 12.33 H new ATOM 0 HB3 ASP A 41 -2.280 7.777 8.523 1.00 12.33 H new ATOM 557 N VAL A 42 -3.008 5.252 6.741 1.00 24.43 N ATOM 558 CA VAL A 42 -3.865 4.916 5.592 1.00 2.43 C ATOM 559 C VAL A 42 -5.333 5.138 5.959 1.00 72.31 C ATOM 560 O VAL A 42 -5.772 4.708 7.025 1.00 53.12 O ATOM 561 CB VAL A 42 -3.643 3.446 5.169 1.00 40.52 C ATOM 562 CG1 VAL A 42 -4.512 3.044 3.969 1.00 24.44 C ATOM 563 CG2 VAL A 42 -2.177 3.222 4.793 1.00 4.11 C ATOM 0 H VAL A 42 -3.379 4.898 7.623 1.00 24.43 H new ATOM 0 HA VAL A 42 -3.603 5.563 4.755 1.00 2.43 H new ATOM 0 HB VAL A 42 -3.925 2.831 6.023 1.00 40.52 H new ATOM 0 HG11 VAL A 42 -4.318 2.003 3.712 1.00 24.44 H new ATOM 0 HG12 VAL A 42 -5.565 3.165 4.225 1.00 24.44 H new ATOM 0 HG13 VAL A 42 -4.271 3.679 3.116 1.00 24.44 H new ATOM 0 HG21 VAL A 42 -2.032 2.183 4.497 1.00 4.11 H new ATOM 0 HG22 VAL A 42 -1.910 3.877 3.963 1.00 4.11 H new ATOM 0 HG23 VAL A 42 -1.543 3.446 5.651 1.00 4.11 H new ATOM 573 N CYS A 43 -6.105 5.760 5.060 1.00 0.23 N ATOM 574 CA CYS A 43 -7.503 6.103 5.317 1.00 0.40 C ATOM 575 C CYS A 43 -8.478 5.321 4.416 1.00 1.54 C ATOM 576 O CYS A 43 -9.610 5.083 4.825 1.00 11.34 O ATOM 577 CB CYS A 43 -7.630 7.628 5.188 1.00 24.42 C ATOM 578 SG CYS A 43 -9.203 8.248 5.849 1.00 63.21 S ATOM 0 H CYS A 43 -5.776 6.038 4.136 1.00 0.23 H new ATOM 0 HA CYS A 43 -7.790 5.804 6.325 1.00 0.40 H new ATOM 0 HB2 CYS A 43 -6.804 8.105 5.715 1.00 24.42 H new ATOM 0 HB3 CYS A 43 -7.543 7.910 4.139 1.00 24.42 H new ATOM 0 HG CYS A 43 -9.251 9.540 5.714 1.00 63.21 H new ATOM 583 N TYR A 44 -8.056 4.835 3.245 1.00 35.10 N ATOM 584 CA TYR A 44 -8.929 4.203 2.251 1.00 53.22 C ATOM 585 C TYR A 44 -8.409 2.800 1.943 1.00 23.21 C ATOM 586 O TYR A 44 -7.196 2.646 1.811 1.00 14.21 O ATOM 587 CB TYR A 44 -8.849 5.060 0.979 1.00 11.22 C ATOM 588 CG TYR A 44 -9.657 4.561 -0.201 1.00 20.20 C ATOM 589 CD1 TYR A 44 -9.146 3.518 -0.996 1.00 32.23 C ATOM 590 CD2 TYR A 44 -10.880 5.164 -0.550 1.00 12.34 C ATOM 591 CE1 TYR A 44 -9.842 3.062 -2.122 1.00 31.32 C ATOM 592 CE2 TYR A 44 -11.569 4.738 -1.703 1.00 52.51 C ATOM 593 CZ TYR A 44 -11.058 3.675 -2.489 1.00 4.40 C ATOM 594 OH TYR A 44 -11.706 3.293 -3.625 1.00 0.50 O ATOM 0 H TYR A 44 -7.079 4.871 2.956 1.00 35.10 H new ATOM 0 HA TYR A 44 -9.953 4.130 2.616 1.00 53.22 H new ATOM 0 HB2 TYR A 44 -9.180 6.070 1.222 1.00 11.22 H new ATOM 0 HB3 TYR A 44 -7.804 5.132 0.676 1.00 11.22 H new ATOM 0 HD1 TYR A 44 -8.203 3.062 -0.733 1.00 32.23 H new ATOM 0 HD2 TYR A 44 -11.290 5.952 0.065 1.00 12.34 H new ATOM 0 HE1 TYR A 44 -9.449 2.244 -2.707 1.00 31.32 H new ATOM 0 HE2 TYR A 44 -12.490 5.224 -1.989 1.00 52.51 H new ATOM 0 HH TYR A 44 -12.528 3.817 -3.725 1.00 0.50 H new ATOM 603 N ALA A 45 -9.287 1.811 1.716 1.00 54.33 N ATOM 604 CA ALA A 45 -8.909 0.495 1.207 1.00 21.03 C ATOM 605 C ALA A 45 -10.062 -0.131 0.416 1.00 40.51 C ATOM 606 O ALA A 45 -11.194 -0.153 0.905 1.00 54.42 O ATOM 607 CB ALA A 45 -8.544 -0.420 2.382 1.00 11.22 C ATOM 0 H ALA A 45 -10.288 1.909 1.884 1.00 54.33 H new ATOM 0 HA ALA A 45 -8.052 0.611 0.544 1.00 21.03 H new ATOM 0 HB1 ALA A 45 -8.262 -1.403 2.004 1.00 11.22 H new ATOM 0 HB2 ALA A 45 -7.708 0.011 2.933 1.00 11.22 H new ATOM 0 HB3 ALA A 45 -9.403 -0.520 3.046 1.00 11.22 H new ATOM 613 N ASP A 46 -9.777 -0.689 -0.764 1.00 60.12 N ATOM 614 CA ASP A 46 -10.759 -1.276 -1.679 1.00 31.24 C ATOM 615 C ASP A 46 -10.092 -2.413 -2.459 1.00 51.14 C ATOM 616 O ASP A 46 -8.989 -2.230 -2.961 1.00 63.15 O ATOM 617 CB ASP A 46 -11.207 -0.152 -2.626 1.00 32.00 C ATOM 618 CG ASP A 46 -12.028 -0.609 -3.817 1.00 72.22 C ATOM 619 OD1 ASP A 46 -12.811 -1.569 -3.706 1.00 75.04 O ATOM 620 OD2 ASP A 46 -11.948 0.065 -4.880 1.00 64.34 O ATOM 0 H ASP A 46 -8.823 -0.746 -1.120 1.00 60.12 H new ATOM 0 HA ASP A 46 -11.619 -1.688 -1.150 1.00 31.24 H new ATOM 0 HB2 ASP A 46 -11.791 0.571 -2.057 1.00 32.00 H new ATOM 0 HB3 ASP A 46 -10.322 0.369 -2.992 1.00 32.00 H new ATOM 624 N VAL A 47 -10.701 -3.599 -2.546 1.00 21.03 N ATOM 625 CA VAL A 47 -10.173 -4.756 -3.248 1.00 61.24 C ATOM 626 C VAL A 47 -11.301 -5.418 -4.044 1.00 42.50 C ATOM 627 O VAL A 47 -12.476 -5.069 -3.879 1.00 62.44 O ATOM 628 CB VAL A 47 -9.535 -5.730 -2.242 1.00 22.31 C ATOM 629 CG1 VAL A 47 -8.456 -5.087 -1.345 1.00 3.23 C ATOM 630 CG2 VAL A 47 -10.574 -6.456 -1.395 1.00 44.21 C ATOM 0 H VAL A 47 -11.606 -3.779 -2.112 1.00 21.03 H new ATOM 0 HA VAL A 47 -9.395 -4.451 -3.948 1.00 61.24 H new ATOM 0 HB VAL A 47 -9.025 -6.467 -2.863 1.00 22.31 H new ATOM 0 HG11 VAL A 47 -8.055 -5.837 -0.664 1.00 3.23 H new ATOM 0 HG12 VAL A 47 -7.652 -4.695 -1.967 1.00 3.23 H new ATOM 0 HG13 VAL A 47 -8.899 -4.274 -0.769 1.00 3.23 H new ATOM 0 HG21 VAL A 47 -10.071 -7.131 -0.702 1.00 44.21 H new ATOM 0 HG22 VAL A 47 -11.158 -5.728 -0.833 1.00 44.21 H new ATOM 0 HG23 VAL A 47 -11.236 -7.029 -2.044 1.00 44.21 H new ATOM 640 N TYR A 48 -10.956 -6.388 -4.887 1.00 62.12 N ATOM 641 CA TYR A 48 -11.897 -7.108 -5.732 1.00 54.52 C ATOM 642 C TYR A 48 -11.341 -8.491 -6.062 1.00 43.52 C ATOM 643 O TYR A 48 -10.293 -8.896 -5.555 1.00 1.54 O ATOM 644 CB TYR A 48 -12.222 -6.267 -6.978 1.00 13.45 C ATOM 645 CG TYR A 48 -11.061 -5.493 -7.568 1.00 3.31 C ATOM 646 CD1 TYR A 48 -10.773 -4.207 -7.077 1.00 12.24 C ATOM 647 CD2 TYR A 48 -10.289 -6.036 -8.608 1.00 0.14 C ATOM 648 CE1 TYR A 48 -9.702 -3.473 -7.598 1.00 55.21 C ATOM 649 CE2 TYR A 48 -9.224 -5.295 -9.151 1.00 43.50 C ATOM 650 CZ TYR A 48 -8.923 -4.012 -8.642 1.00 54.14 C ATOM 651 OH TYR A 48 -7.945 -3.250 -9.198 1.00 41.35 O ATOM 0 H TYR A 48 -9.992 -6.700 -5.002 1.00 62.12 H new ATOM 0 HA TYR A 48 -12.839 -7.268 -5.207 1.00 54.52 H new ATOM 0 HB2 TYR A 48 -12.622 -6.929 -7.746 1.00 13.45 H new ATOM 0 HB3 TYR A 48 -13.013 -5.562 -6.722 1.00 13.45 H new ATOM 0 HD1 TYR A 48 -11.383 -3.783 -6.293 1.00 12.24 H new ATOM 0 HD2 TYR A 48 -10.513 -7.021 -8.990 1.00 0.14 H new ATOM 0 HE1 TYR A 48 -9.472 -2.495 -7.201 1.00 55.21 H new ATOM 0 HE2 TYR A 48 -8.636 -5.707 -9.958 1.00 43.50 H new ATOM 0 HH TYR A 48 -7.495 -3.760 -9.904 1.00 41.35 H new ATOM 660 N ARG A 49 -12.081 -9.248 -6.868 1.00 53.34 N ATOM 661 CA ARG A 49 -11.945 -10.684 -7.090 1.00 31.21 C ATOM 662 C ARG A 49 -10.837 -11.002 -8.098 1.00 11.52 C ATOM 663 O ARG A 49 -10.987 -11.880 -8.941 1.00 2.44 O ATOM 664 CB ARG A 49 -13.315 -11.194 -7.569 1.00 51.10 C ATOM 665 CG ARG A 49 -14.420 -11.083 -6.505 1.00 42.41 C ATOM 666 CD ARG A 49 -14.390 -12.267 -5.531 1.00 12.53 C ATOM 667 NE ARG A 49 -15.686 -12.437 -4.864 1.00 20.05 N ATOM 668 CZ ARG A 49 -16.170 -11.731 -3.838 1.00 55.10 C ATOM 669 NH1 ARG A 49 -15.479 -10.757 -3.254 1.00 0.54 N ATOM 670 NH2 ARG A 49 -17.384 -11.988 -3.378 1.00 2.41 N ATOM 0 H ARG A 49 -12.841 -8.848 -7.419 1.00 53.34 H new ATOM 0 HA ARG A 49 -11.652 -11.186 -6.168 1.00 31.21 H new ATOM 0 HB2 ARG A 49 -13.615 -10.630 -8.452 1.00 51.10 H new ATOM 0 HB3 ARG A 49 -13.219 -12.236 -7.874 1.00 51.10 H new ATOM 0 HG2 ARG A 49 -14.299 -10.152 -5.950 1.00 42.41 H new ATOM 0 HG3 ARG A 49 -15.393 -11.039 -6.994 1.00 42.41 H new ATOM 0 HD2 ARG A 49 -14.133 -13.179 -6.070 1.00 12.53 H new ATOM 0 HD3 ARG A 49 -13.612 -12.108 -4.785 1.00 12.53 H new ATOM 0 HE ARG A 49 -16.286 -13.179 -5.225 1.00 20.05 H new ATOM 0 HH11 ARG A 49 -14.543 -10.525 -3.587 1.00 0.54 H new ATOM 0 HH12 ARG A 49 -15.885 -10.241 -2.473 1.00 0.54 H new ATOM 0 HH21 ARG A 49 -17.947 -12.723 -3.807 1.00 2.41 H new ATOM 0 HH22 ARG A 49 -17.757 -11.451 -2.595 1.00 2.41 H new ATOM 681 N ASP A 50 -9.720 -10.292 -8.028 1.00 54.44 N ATOM 682 CA ASP A 50 -8.650 -10.357 -9.023 1.00 3.23 C ATOM 683 C ASP A 50 -7.337 -10.863 -8.430 1.00 41.31 C ATOM 684 O ASP A 50 -6.504 -11.432 -9.139 1.00 4.13 O ATOM 685 CB ASP A 50 -8.465 -8.956 -9.596 1.00 43.10 C ATOM 686 CG ASP A 50 -7.408 -8.928 -10.690 1.00 73.13 C ATOM 687 OD1 ASP A 50 -7.771 -9.103 -11.875 1.00 22.14 O ATOM 688 OD2 ASP A 50 -6.225 -8.666 -10.373 1.00 32.24 O ATOM 0 H ASP A 50 -9.525 -9.642 -7.266 1.00 54.44 H new ATOM 0 HA ASP A 50 -8.930 -11.067 -9.801 1.00 3.23 H new ATOM 0 HB2 ASP A 50 -9.413 -8.599 -9.998 1.00 43.10 H new ATOM 0 HB3 ASP A 50 -8.180 -8.271 -8.797 1.00 43.10 H new ATOM 692 N GLY A 51 -7.142 -10.678 -7.122 1.00 64.44 N ATOM 693 CA GLY A 51 -5.828 -10.760 -6.507 1.00 72.13 C ATOM 694 C GLY A 51 -5.155 -9.391 -6.443 1.00 51.42 C ATOM 695 O GLY A 51 -3.997 -9.300 -6.035 1.00 32.21 O ATOM 0 H GLY A 51 -7.894 -10.468 -6.466 1.00 64.44 H new ATOM 0 HA2 GLY A 51 -5.921 -11.169 -5.501 1.00 72.13 H new ATOM 0 HA3 GLY A 51 -5.202 -11.449 -7.074 1.00 72.13 H new ATOM 699 N THR A 52 -5.850 -8.311 -6.806 1.00 40.20 N ATOM 700 CA THR A 52 -5.348 -6.958 -6.656 1.00 40.23 C ATOM 701 C THR A 52 -6.259 -6.150 -5.734 1.00 22.43 C ATOM 702 O THR A 52 -7.377 -6.557 -5.393 1.00 40.52 O ATOM 703 CB THR A 52 -5.127 -6.305 -8.036 1.00 3.43 C ATOM 704 OG1 THR A 52 -6.229 -6.482 -8.899 1.00 74.04 O ATOM 705 CG2 THR A 52 -3.899 -6.842 -8.766 1.00 41.22 C ATOM 0 H THR A 52 -6.783 -8.359 -7.215 1.00 40.20 H new ATOM 0 HA THR A 52 -4.371 -6.982 -6.174 1.00 40.23 H new ATOM 0 HB THR A 52 -4.987 -5.249 -7.807 1.00 3.43 H new ATOM 0 HG1 THR A 52 -5.972 -7.067 -9.642 1.00 74.04 H new ATOM 0 HG21 THR A 52 -3.801 -6.342 -9.729 1.00 41.22 H new ATOM 0 HG22 THR A 52 -3.008 -6.654 -8.167 1.00 41.22 H new ATOM 0 HG23 THR A 52 -4.010 -7.915 -8.924 1.00 41.22 H new ATOM 713 N GLY A 53 -5.746 -5.007 -5.289 1.00 34.21 N ATOM 714 CA GLY A 53 -6.428 -4.074 -4.420 1.00 21.11 C ATOM 715 C GLY A 53 -5.945 -2.671 -4.740 1.00 13.11 C ATOM 716 O GLY A 53 -5.052 -2.495 -5.569 1.00 20.32 O ATOM 0 H GLY A 53 -4.806 -4.700 -5.538 1.00 34.21 H new ATOM 0 HA2 GLY A 53 -7.506 -4.144 -4.562 1.00 21.11 H new ATOM 0 HA3 GLY A 53 -6.228 -4.314 -3.376 1.00 21.11 H new ATOM 720 N VAL A 54 -6.543 -1.667 -4.115 1.00 61.02 N ATOM 721 CA VAL A 54 -6.328 -0.258 -4.382 1.00 74.12 C ATOM 722 C VAL A 54 -6.474 0.497 -3.067 1.00 73.03 C ATOM 723 O VAL A 54 -7.386 0.238 -2.275 1.00 14.12 O ATOM 724 CB VAL A 54 -7.277 0.218 -5.471 1.00 53.41 C ATOM 725 CG1 VAL A 54 -7.215 1.729 -5.697 1.00 13.31 C ATOM 726 CG2 VAL A 54 -7.138 -0.513 -6.812 1.00 72.42 C ATOM 0 H VAL A 54 -7.224 -1.824 -3.372 1.00 61.02 H new ATOM 0 HA VAL A 54 -5.325 -0.070 -4.765 1.00 74.12 H new ATOM 0 HB VAL A 54 -8.258 -0.040 -5.073 1.00 53.41 H new ATOM 0 HG11 VAL A 54 -7.914 2.008 -6.485 1.00 13.31 H new ATOM 0 HG12 VAL A 54 -7.482 2.246 -4.775 1.00 13.31 H new ATOM 0 HG13 VAL A 54 -6.204 2.012 -5.992 1.00 13.31 H new ATOM 0 HG21 VAL A 54 -7.855 -0.105 -7.525 1.00 72.42 H new ATOM 0 HG22 VAL A 54 -6.127 -0.378 -7.197 1.00 72.42 H new ATOM 0 HG23 VAL A 54 -7.333 -1.576 -6.669 1.00 72.42 H new ATOM 736 N VAL A 55 -5.538 1.408 -2.815 1.00 11.23 N ATOM 737 CA VAL A 55 -5.412 2.043 -1.501 1.00 61.02 C ATOM 738 C VAL A 55 -5.276 3.561 -1.689 1.00 73.01 C ATOM 739 O VAL A 55 -5.043 4.050 -2.801 1.00 34.20 O ATOM 740 CB VAL A 55 -4.248 1.364 -0.730 1.00 51.22 C ATOM 741 CG1 VAL A 55 -4.236 1.688 0.766 1.00 11.33 C ATOM 742 CG2 VAL A 55 -4.310 -0.167 -0.815 1.00 71.02 C ATOM 0 H VAL A 55 -4.854 1.725 -3.502 1.00 11.23 H new ATOM 0 HA VAL A 55 -6.300 1.904 -0.884 1.00 61.02 H new ATOM 0 HB VAL A 55 -3.356 1.761 -1.215 1.00 51.22 H new ATOM 0 HG11 VAL A 55 -3.397 1.180 1.241 1.00 11.33 H new ATOM 0 HG12 VAL A 55 -4.135 2.764 0.904 1.00 11.33 H new ATOM 0 HG13 VAL A 55 -5.168 1.350 1.219 1.00 11.33 H new ATOM 0 HG21 VAL A 55 -3.475 -0.596 -0.261 1.00 71.02 H new ATOM 0 HG22 VAL A 55 -5.249 -0.517 -0.386 1.00 71.02 H new ATOM 0 HG23 VAL A 55 -4.250 -0.476 -1.858 1.00 71.02 H new ATOM 752 N GLU A 56 -5.472 4.349 -0.633 1.00 13.14 N ATOM 753 CA GLU A 56 -5.156 5.770 -0.655 1.00 2.11 C ATOM 754 C GLU A 56 -4.598 6.134 0.711 1.00 53.31 C ATOM 755 O GLU A 56 -5.183 5.832 1.759 1.00 53.34 O ATOM 756 CB GLU A 56 -6.361 6.629 -1.060 1.00 71.35 C ATOM 757 CG GLU A 56 -5.918 7.931 -1.740 1.00 33.13 C ATOM 758 CD GLU A 56 -7.098 8.681 -2.357 1.00 73.05 C ATOM 759 OE1 GLU A 56 -8.207 8.687 -1.774 1.00 2.14 O ATOM 760 OE2 GLU A 56 -6.955 9.206 -3.481 1.00 23.40 O ATOM 0 H GLU A 56 -5.852 4.020 0.255 1.00 13.14 H new ATOM 0 HA GLU A 56 -4.408 5.978 -1.420 1.00 2.11 H new ATOM 0 HB2 GLU A 56 -7.002 6.063 -1.736 1.00 71.35 H new ATOM 0 HB3 GLU A 56 -6.956 6.862 -0.177 1.00 71.35 H new ATOM 0 HG2 GLU A 56 -5.422 8.571 -1.010 1.00 33.13 H new ATOM 0 HG3 GLU A 56 -5.186 7.705 -2.515 1.00 33.13 H new ATOM 765 N PHE A 57 -3.403 6.703 0.671 1.00 21.03 N ATOM 766 CA PHE A 57 -2.627 7.111 1.819 1.00 72.13 C ATOM 767 C PHE A 57 -2.919 8.577 2.088 1.00 55.45 C ATOM 768 O PHE A 57 -3.653 9.240 1.350 1.00 34.22 O ATOM 769 CB PHE A 57 -1.145 6.853 1.514 1.00 24.02 C ATOM 770 CG PHE A 57 -0.674 5.436 1.789 1.00 4.34 C ATOM 771 CD1 PHE A 57 -1.409 4.305 1.387 1.00 52.12 C ATOM 772 CD2 PHE A 57 0.536 5.243 2.470 1.00 35.00 C ATOM 773 CE1 PHE A 57 -0.944 3.015 1.693 1.00 61.22 C ATOM 774 CE2 PHE A 57 1.023 3.961 2.739 1.00 42.12 C ATOM 775 CZ PHE A 57 0.271 2.836 2.374 1.00 75.04 C ATOM 0 H PHE A 57 -2.929 6.900 -0.211 1.00 21.03 H new ATOM 0 HA PHE A 57 -2.886 6.546 2.715 1.00 72.13 H new ATOM 0 HB2 PHE A 57 -0.959 7.085 0.465 1.00 24.02 H new ATOM 0 HB3 PHE A 57 -0.542 7.542 2.105 1.00 24.02 H new ATOM 0 HD1 PHE A 57 -2.333 4.429 0.842 1.00 52.12 H new ATOM 0 HD2 PHE A 57 1.104 6.103 2.794 1.00 35.00 H new ATOM 0 HE1 PHE A 57 -1.526 2.153 1.402 1.00 61.22 H new ATOM 0 HE2 PHE A 57 1.978 3.837 3.228 1.00 42.12 H new ATOM 0 HZ PHE A 57 0.622 1.843 2.614 1.00 75.04 H new ATOM 784 N VAL A 58 -2.372 9.092 3.180 1.00 34.34 N ATOM 785 CA VAL A 58 -2.500 10.497 3.504 1.00 40.44 C ATOM 786 C VAL A 58 -1.765 11.362 2.480 1.00 54.15 C ATOM 787 O VAL A 58 -2.416 12.157 1.802 1.00 34.30 O ATOM 788 CB VAL A 58 -2.081 10.759 4.961 1.00 20.42 C ATOM 789 CG1 VAL A 58 -2.375 12.226 5.257 1.00 23.13 C ATOM 790 CG2 VAL A 58 -2.829 9.851 5.953 1.00 40.52 C ATOM 0 H VAL A 58 -1.834 8.551 3.857 1.00 34.34 H new ATOM 0 HA VAL A 58 -3.548 10.789 3.438 1.00 40.44 H new ATOM 0 HB VAL A 58 -1.021 10.534 5.082 1.00 20.42 H new ATOM 0 HG11 VAL A 58 -2.091 12.454 6.284 1.00 23.13 H new ATOM 0 HG12 VAL A 58 -1.805 12.856 4.575 1.00 23.13 H new ATOM 0 HG13 VAL A 58 -3.440 12.418 5.124 1.00 23.13 H new ATOM 0 HG21 VAL A 58 -2.500 10.073 6.968 1.00 40.52 H new ATOM 0 HG22 VAL A 58 -3.901 10.029 5.872 1.00 40.52 H new ATOM 0 HG23 VAL A 58 -2.616 8.807 5.722 1.00 40.52 H new ATOM 800 N ARG A 59 -0.440 11.263 2.363 1.00 32.33 N ATOM 801 CA ARG A 59 0.347 12.251 1.629 1.00 13.41 C ATOM 802 C ARG A 59 1.436 11.551 0.823 1.00 24.32 C ATOM 803 O ARG A 59 1.586 10.330 0.917 1.00 75.41 O ATOM 804 CB ARG A 59 0.817 13.287 2.662 1.00 60.03 C ATOM 805 CG ARG A 59 1.110 14.674 2.080 1.00 54.24 C ATOM 806 CD ARG A 59 1.190 15.726 3.193 1.00 73.25 C ATOM 807 NE ARG A 59 -0.093 15.913 3.894 1.00 73.45 N ATOM 808 CZ ARG A 59 -0.368 16.885 4.769 1.00 13.40 C ATOM 809 NH1 ARG A 59 0.589 17.731 5.153 1.00 62.01 N ATOM 810 NH2 ARG A 59 -1.607 17.015 5.237 1.00 44.32 N ATOM 0 H ARG A 59 0.110 10.506 2.769 1.00 32.33 H new ATOM 0 HA ARG A 59 -0.218 12.792 0.870 1.00 13.41 H new ATOM 0 HB2 ARG A 59 0.054 13.384 3.434 1.00 60.03 H new ATOM 0 HB3 ARG A 59 1.718 12.913 3.149 1.00 60.03 H new ATOM 0 HG2 ARG A 59 2.049 14.650 1.528 1.00 54.24 H new ATOM 0 HG3 ARG A 59 0.329 14.948 1.370 1.00 54.24 H new ATOM 0 HD2 ARG A 59 1.953 15.429 3.913 1.00 73.25 H new ATOM 0 HD3 ARG A 59 1.508 16.677 2.766 1.00 73.25 H new ATOM 0 HE ARG A 59 -0.835 15.243 3.694 1.00 73.45 H new ATOM 0 HH11 ARG A 59 1.533 17.637 4.779 1.00 62.01 H new ATOM 0 HH12 ARG A 59 0.377 18.472 5.821 1.00 62.01 H new ATOM 0 HH21 ARG A 59 -2.339 16.375 4.928 1.00 44.32 H new ATOM 0 HH22 ARG A 59 -1.825 17.754 5.905 1.00 44.32 H new ATOM 821 N LYS A 60 2.163 12.273 -0.043 1.00 74.44 N ATOM 822 CA LYS A 60 3.185 11.624 -0.873 1.00 15.33 C ATOM 823 C LYS A 60 4.278 11.026 0.012 1.00 34.43 C ATOM 824 O LYS A 60 4.864 10.022 -0.385 1.00 60.14 O ATOM 825 CB LYS A 60 3.768 12.579 -1.936 1.00 11.33 C ATOM 826 CG LYS A 60 4.941 11.932 -2.696 1.00 51.14 C ATOM 827 CD LYS A 60 5.175 12.460 -4.117 1.00 61.04 C ATOM 828 CE LYS A 60 4.523 11.483 -5.105 1.00 73.04 C ATOM 829 NZ LYS A 60 4.745 11.864 -6.509 1.00 64.05 N ATOM 0 H LYS A 60 2.066 13.279 -0.184 1.00 74.44 H new ATOM 0 HA LYS A 60 2.706 10.815 -1.424 1.00 15.33 H new ATOM 0 HB2 LYS A 60 2.986 12.859 -2.642 1.00 11.33 H new ATOM 0 HB3 LYS A 60 4.107 13.497 -1.455 1.00 11.33 H new ATOM 0 HG2 LYS A 60 5.853 12.080 -2.117 1.00 51.14 H new ATOM 0 HG3 LYS A 60 4.768 10.857 -2.750 1.00 51.14 H new ATOM 0 HD2 LYS A 60 4.746 13.456 -4.228 1.00 61.04 H new ATOM 0 HD3 LYS A 60 6.243 12.549 -4.319 1.00 61.04 H new ATOM 0 HE2 LYS A 60 4.921 10.482 -4.937 1.00 73.04 H new ATOM 0 HE3 LYS A 60 3.452 11.436 -4.910 1.00 73.04 H new ATOM 0 HZ1 LYS A 60 4.284 11.172 -7.134 1.00 64.05 H new ATOM 0 HZ2 LYS A 60 4.342 12.807 -6.681 1.00 64.05 H new ATOM 0 HZ3 LYS A 60 5.766 11.883 -6.706 1.00 64.05 H new ATOM 839 N GLU A 61 4.534 11.613 1.183 1.00 55.53 N ATOM 840 CA GLU A 61 5.452 11.070 2.183 1.00 22.13 C ATOM 841 C GLU A 61 5.073 9.619 2.490 1.00 34.41 C ATOM 842 O GLU A 61 5.847 8.704 2.197 1.00 55.12 O ATOM 843 CB GLU A 61 5.505 11.940 3.462 1.00 0.34 C ATOM 844 CG GLU A 61 4.172 12.587 3.858 1.00 53.43 C ATOM 845 CD GLU A 61 4.165 13.283 5.221 1.00 44.41 C ATOM 846 OE1 GLU A 61 4.645 12.684 6.217 1.00 62.42 O ATOM 847 OE2 GLU A 61 3.648 14.417 5.302 1.00 53.15 O ATOM 0 H GLU A 61 4.102 12.493 1.466 1.00 55.53 H new ATOM 0 HA GLU A 61 6.461 11.087 1.772 1.00 22.13 H new ATOM 0 HB2 GLU A 61 5.853 11.322 4.290 1.00 0.34 H new ATOM 0 HB3 GLU A 61 6.246 12.727 3.318 1.00 0.34 H new ATOM 0 HG2 GLU A 61 3.899 13.316 3.095 1.00 53.43 H new ATOM 0 HG3 GLU A 61 3.399 11.819 3.856 1.00 53.43 H new ATOM 852 N ASP A 62 3.879 9.406 3.037 1.00 34.00 N ATOM 853 CA ASP A 62 3.386 8.106 3.478 1.00 15.13 C ATOM 854 C ASP A 62 3.357 7.171 2.275 1.00 4.50 C ATOM 855 O ASP A 62 3.840 6.039 2.321 1.00 21.33 O ATOM 856 CB ASP A 62 1.971 8.240 4.079 1.00 63.43 C ATOM 857 CG ASP A 62 1.808 9.454 4.975 1.00 12.44 C ATOM 858 OD1 ASP A 62 2.197 9.388 6.161 1.00 35.03 O ATOM 859 OD2 ASP A 62 1.382 10.488 4.421 1.00 63.05 O ATOM 0 H ASP A 62 3.207 10.158 3.190 1.00 34.00 H new ATOM 0 HA ASP A 62 4.043 7.705 4.250 1.00 15.13 H new ATOM 0 HB2 ASP A 62 1.244 8.296 3.269 1.00 63.43 H new ATOM 0 HB3 ASP A 62 1.741 7.342 4.652 1.00 63.43 H new ATOM 863 N MET A 63 2.791 7.661 1.169 1.00 21.04 N ATOM 864 CA MET A 63 2.595 6.879 -0.036 1.00 60.42 C ATOM 865 C MET A 63 3.922 6.320 -0.545 1.00 4.30 C ATOM 866 O MET A 63 4.045 5.104 -0.711 1.00 33.13 O ATOM 867 CB MET A 63 1.825 7.701 -1.069 1.00 22.04 C ATOM 868 CG MET A 63 1.530 6.889 -2.333 1.00 2.14 C ATOM 869 SD MET A 63 2.800 6.998 -3.620 1.00 40.32 S ATOM 870 CE MET A 63 2.452 8.678 -4.181 1.00 44.24 C ATOM 0 H MET A 63 2.456 8.621 1.093 1.00 21.04 H new ATOM 0 HA MET A 63 1.981 6.006 0.183 1.00 60.42 H new ATOM 0 HB2 MET A 63 0.888 8.048 -0.633 1.00 22.04 H new ATOM 0 HB3 MET A 63 2.402 8.587 -1.332 1.00 22.04 H new ATOM 0 HG2 MET A 63 1.404 5.843 -2.054 1.00 2.14 H new ATOM 0 HG3 MET A 63 0.580 7.225 -2.750 1.00 2.14 H new ATOM 0 HE1 MET A 63 2.983 8.867 -5.114 1.00 44.24 H new ATOM 0 HE2 MET A 63 1.380 8.793 -4.343 1.00 44.24 H new ATOM 0 HE3 MET A 63 2.783 9.390 -3.425 1.00 44.24 H new ATOM 878 N THR A 64 4.919 7.186 -0.734 1.00 31.21 N ATOM 879 CA THR A 64 6.238 6.794 -1.201 1.00 44.34 C ATOM 880 C THR A 64 6.865 5.788 -0.235 1.00 20.12 C ATOM 881 O THR A 64 7.442 4.802 -0.695 1.00 13.22 O ATOM 882 CB THR A 64 7.110 8.042 -1.412 1.00 23.23 C ATOM 883 OG1 THR A 64 6.453 8.911 -2.311 1.00 35.24 O ATOM 884 CG2 THR A 64 8.495 7.737 -1.989 1.00 20.21 C ATOM 0 H THR A 64 4.827 8.187 -0.564 1.00 31.21 H new ATOM 0 HA THR A 64 6.156 6.293 -2.165 1.00 44.34 H new ATOM 0 HB THR A 64 7.254 8.487 -0.427 1.00 23.23 H new ATOM 0 HG1 THR A 64 5.759 9.412 -1.834 1.00 35.24 H new ATOM 0 HG21 THR A 64 9.052 8.666 -2.110 1.00 20.21 H new ATOM 0 HG22 THR A 64 9.035 7.076 -1.310 1.00 20.21 H new ATOM 0 HG23 THR A 64 8.386 7.251 -2.958 1.00 20.21 H new ATOM 892 N TYR A 65 6.722 5.980 1.081 1.00 3.14 N ATOM 893 CA TYR A 65 7.324 5.099 2.079 1.00 15.44 C ATOM 894 C TYR A 65 6.883 3.649 1.893 1.00 74.13 C ATOM 895 O TYR A 65 7.655 2.725 2.130 1.00 1.50 O ATOM 896 CB TYR A 65 6.936 5.560 3.488 1.00 2.43 C ATOM 897 CG TYR A 65 7.824 4.989 4.573 1.00 35.32 C ATOM 898 CD1 TYR A 65 9.011 5.654 4.920 1.00 71.43 C ATOM 899 CD2 TYR A 65 7.479 3.789 5.221 1.00 52.45 C ATOM 900 CE1 TYR A 65 9.833 5.142 5.934 1.00 64.11 C ATOM 901 CE2 TYR A 65 8.267 3.301 6.280 1.00 31.13 C ATOM 902 CZ TYR A 65 9.447 3.984 6.645 1.00 1.14 C ATOM 903 OH TYR A 65 10.217 3.524 7.664 1.00 13.13 O ATOM 0 H TYR A 65 6.186 6.750 1.480 1.00 3.14 H new ATOM 0 HA TYR A 65 8.405 5.151 1.949 1.00 15.44 H new ATOM 0 HB2 TYR A 65 6.977 6.648 3.530 1.00 2.43 H new ATOM 0 HB3 TYR A 65 5.903 5.272 3.685 1.00 2.43 H new ATOM 0 HD1 TYR A 65 9.291 6.561 4.405 1.00 71.43 H new ATOM 0 HD2 TYR A 65 6.605 3.239 4.904 1.00 52.45 H new ATOM 0 HE1 TYR A 65 10.764 5.635 6.172 1.00 64.11 H new ATOM 0 HE2 TYR A 65 7.970 2.408 6.811 1.00 31.13 H new ATOM 0 HH TYR A 65 9.807 2.720 8.046 1.00 13.13 H new ATOM 912 N ALA A 66 5.653 3.425 1.437 1.00 71.43 N ATOM 913 CA ALA A 66 5.112 2.085 1.247 1.00 62.31 C ATOM 914 C ALA A 66 5.869 1.371 0.133 1.00 14.51 C ATOM 915 O ALA A 66 6.154 0.183 0.220 1.00 73.21 O ATOM 916 CB ALA A 66 3.641 2.154 0.867 1.00 21.13 C ATOM 0 H ALA A 66 5.003 4.171 1.189 1.00 71.43 H new ATOM 0 HA ALA A 66 5.222 1.538 2.184 1.00 62.31 H new ATOM 0 HB1 ALA A 66 3.253 1.145 0.729 1.00 21.13 H new ATOM 0 HB2 ALA A 66 3.083 2.652 1.660 1.00 21.13 H new ATOM 0 HB3 ALA A 66 3.531 2.715 -0.061 1.00 21.13 H new ATOM 922 N VAL A 67 6.260 2.101 -0.905 1.00 11.32 N ATOM 923 CA VAL A 67 7.031 1.545 -2.006 1.00 2.54 C ATOM 924 C VAL A 67 8.478 1.243 -1.566 1.00 75.04 C ATOM 925 O VAL A 67 9.249 0.638 -2.321 1.00 53.14 O ATOM 926 CB VAL A 67 6.987 2.507 -3.205 1.00 42.44 C ATOM 927 CG1 VAL A 67 7.216 1.704 -4.490 1.00 54.32 C ATOM 928 CG2 VAL A 67 5.656 3.260 -3.380 1.00 44.15 C ATOM 0 H VAL A 67 6.051 3.094 -1.005 1.00 11.32 H new ATOM 0 HA VAL A 67 6.588 0.597 -2.312 1.00 2.54 H new ATOM 0 HB VAL A 67 7.760 3.250 -3.011 1.00 42.44 H new ATOM 0 HG11 VAL A 67 7.187 2.375 -5.348 1.00 54.32 H new ATOM 0 HG12 VAL A 67 8.189 1.214 -4.445 1.00 54.32 H new ATOM 0 HG13 VAL A 67 6.435 0.950 -4.592 1.00 54.32 H new ATOM 0 HG21 VAL A 67 5.719 3.914 -4.250 1.00 44.15 H new ATOM 0 HG22 VAL A 67 4.848 2.542 -3.524 1.00 44.15 H new ATOM 0 HG23 VAL A 67 5.456 3.858 -2.491 1.00 44.15 H new ATOM 938 N ARG A 68 8.867 1.656 -0.354 1.00 53.23 N ATOM 939 CA ARG A 68 10.197 1.418 0.198 1.00 11.12 C ATOM 940 C ARG A 68 10.203 0.399 1.343 1.00 24.10 C ATOM 941 O ARG A 68 11.186 -0.322 1.507 1.00 31.21 O ATOM 942 CB ARG A 68 10.826 2.738 0.661 1.00 12.41 C ATOM 943 CG ARG A 68 10.730 3.839 -0.400 1.00 41.22 C ATOM 944 CD ARG A 68 11.797 4.914 -0.183 1.00 61.44 C ATOM 945 NE ARG A 68 11.789 5.907 -1.274 1.00 72.11 N ATOM 946 CZ ARG A 68 11.973 7.228 -1.139 1.00 2.23 C ATOM 947 NH1 ARG A 68 12.131 7.764 0.060 1.00 2.52 N ATOM 948 NH2 ARG A 68 11.998 8.021 -2.203 1.00 13.20 N ATOM 0 H ARG A 68 8.254 2.172 0.277 1.00 53.23 H new ATOM 0 HA ARG A 68 10.793 0.988 -0.606 1.00 11.12 H new ATOM 0 HB2 ARG A 68 10.331 3.072 1.573 1.00 12.41 H new ATOM 0 HB3 ARG A 68 11.873 2.569 0.911 1.00 12.41 H new ATOM 0 HG2 ARG A 68 10.847 3.402 -1.392 1.00 41.22 H new ATOM 0 HG3 ARG A 68 9.740 4.294 -0.367 1.00 41.22 H new ATOM 0 HD2 ARG A 68 11.622 5.415 0.769 1.00 61.44 H new ATOM 0 HD3 ARG A 68 12.780 4.446 -0.121 1.00 61.44 H new ATOM 0 HE ARG A 68 11.629 5.556 -2.218 1.00 72.11 H new ATOM 0 HH11 ARG A 68 12.113 7.171 0.890 1.00 2.52 H new ATOM 0 HH12 ARG A 68 12.271 8.770 0.155 1.00 2.52 H new ATOM 0 HH21 ARG A 68 11.876 7.627 -3.136 1.00 13.20 H new ATOM 0 HH22 ARG A 68 12.139 9.025 -2.088 1.00 13.20 H new ATOM 959 N LYS A 69 9.134 0.324 2.140 1.00 2.34 N ATOM 960 CA LYS A 69 9.041 -0.513 3.340 1.00 75.03 C ATOM 961 C LYS A 69 7.846 -1.463 3.334 1.00 4.33 C ATOM 962 O LYS A 69 7.741 -2.281 4.245 1.00 52.45 O ATOM 963 CB LYS A 69 9.008 0.410 4.567 1.00 54.21 C ATOM 964 CG LYS A 69 10.420 0.884 4.957 1.00 63.22 C ATOM 965 CD LYS A 69 10.911 0.149 6.208 1.00 24.32 C ATOM 966 CE LYS A 69 12.324 0.614 6.551 1.00 52.22 C ATOM 967 NZ LYS A 69 12.808 -0.016 7.790 1.00 74.35 N ATOM 0 H LYS A 69 8.284 0.860 1.963 1.00 2.34 H new ATOM 0 HA LYS A 69 9.916 -1.162 3.368 1.00 75.03 H new ATOM 0 HB2 LYS A 69 8.379 1.275 4.356 1.00 54.21 H new ATOM 0 HB3 LYS A 69 8.555 -0.116 5.407 1.00 54.21 H new ATOM 0 HG2 LYS A 69 11.109 0.708 4.131 1.00 63.22 H new ATOM 0 HG3 LYS A 69 10.411 1.958 5.140 1.00 63.22 H new ATOM 0 HD2 LYS A 69 10.240 0.344 7.044 1.00 24.32 H new ATOM 0 HD3 LYS A 69 10.903 -0.927 6.037 1.00 24.32 H new ATOM 0 HE2 LYS A 69 12.998 0.372 5.730 1.00 52.22 H new ATOM 0 HE3 LYS A 69 12.335 1.698 6.663 1.00 52.22 H new ATOM 0 HZ1 LYS A 69 13.770 0.319 7.997 1.00 74.35 H new ATOM 0 HZ2 LYS A 69 12.177 0.236 8.577 1.00 74.35 H new ATOM 0 HZ3 LYS A 69 12.819 -1.049 7.673 1.00 74.35 H new ATOM 977 N LEU A 70 6.941 -1.391 2.362 1.00 1.30 N ATOM 978 CA LEU A 70 5.638 -2.056 2.390 1.00 64.13 C ATOM 979 C LEU A 70 5.325 -2.704 1.032 1.00 13.31 C ATOM 980 O LEU A 70 4.166 -2.959 0.732 1.00 20.42 O ATOM 981 CB LEU A 70 4.562 -1.039 2.842 1.00 12.20 C ATOM 982 CG LEU A 70 3.467 -1.527 3.809 1.00 1.24 C ATOM 983 CD1 LEU A 70 2.587 -2.658 3.266 1.00 51.45 C ATOM 984 CD2 LEU A 70 4.060 -1.948 5.156 1.00 34.30 C ATOM 0 H LEU A 70 7.096 -0.854 1.509 1.00 1.30 H new ATOM 0 HA LEU A 70 5.648 -2.872 3.113 1.00 64.13 H new ATOM 0 HB2 LEU A 70 5.073 -0.199 3.313 1.00 12.20 H new ATOM 0 HB3 LEU A 70 4.071 -0.653 1.949 1.00 12.20 H new ATOM 0 HG LEU A 70 2.816 -0.662 3.936 1.00 1.24 H new ATOM 0 HD11 LEU A 70 1.846 -2.935 4.016 1.00 51.45 H new ATOM 0 HD12 LEU A 70 2.080 -2.322 2.362 1.00 51.45 H new ATOM 0 HD13 LEU A 70 3.208 -3.523 3.034 1.00 51.45 H new ATOM 0 HD21 LEU A 70 3.261 -2.287 5.815 1.00 34.30 H new ATOM 0 HD22 LEU A 70 4.772 -2.759 5.003 1.00 34.30 H new ATOM 0 HD23 LEU A 70 4.570 -1.098 5.611 1.00 34.30 H new ATOM 995 N ASP A 71 6.328 -2.995 0.198 1.00 20.01 N ATOM 996 CA ASP A 71 6.213 -3.778 -1.040 1.00 51.01 C ATOM 997 C ASP A 71 7.017 -5.073 -0.910 1.00 42.23 C ATOM 998 O ASP A 71 7.984 -5.121 -0.147 1.00 75.45 O ATOM 999 CB ASP A 71 6.612 -2.948 -2.278 1.00 33.24 C ATOM 1000 CG ASP A 71 6.764 -3.776 -3.558 1.00 62.33 C ATOM 1001 OD1 ASP A 71 5.842 -4.558 -3.870 1.00 12.34 O ATOM 1002 OD2 ASP A 71 7.771 -3.598 -4.288 1.00 32.12 O ATOM 0 H ASP A 71 7.282 -2.679 0.373 1.00 20.01 H new ATOM 0 HA ASP A 71 5.168 -4.050 -1.192 1.00 51.01 H new ATOM 0 HB2 ASP A 71 5.860 -2.176 -2.443 1.00 33.24 H new ATOM 0 HB3 ASP A 71 7.553 -2.438 -2.073 1.00 33.24 H new ATOM 1006 N ASN A 72 6.619 -6.111 -1.658 1.00 54.35 N ATOM 1007 CA ASN A 72 7.091 -7.502 -1.620 1.00 60.15 C ATOM 1008 C ASN A 72 6.830 -8.207 -0.272 1.00 42.13 C ATOM 1009 O ASN A 72 7.367 -9.289 -0.022 1.00 2.14 O ATOM 1010 CB ASN A 72 8.566 -7.584 -2.066 1.00 13.20 C ATOM 1011 CG ASN A 72 9.057 -9.013 -2.282 1.00 35.34 C ATOM 1012 OD1 ASN A 72 10.072 -9.430 -1.729 1.00 23.22 O ATOM 1013 ND2 ASN A 72 8.386 -9.796 -3.114 1.00 62.53 N ATOM 0 H ASN A 72 5.896 -5.988 -2.367 1.00 54.35 H new ATOM 0 HA ASN A 72 6.493 -8.063 -2.338 1.00 60.15 H new ATOM 0 HB2 ASN A 72 8.689 -7.022 -2.992 1.00 13.20 H new ATOM 0 HB3 ASN A 72 9.192 -7.103 -1.315 1.00 13.20 H new ATOM 0 HD21 ASN A 72 8.712 -10.745 -3.296 1.00 62.53 H new ATOM 0 HD22 ASN A 72 7.543 -9.449 -3.573 1.00 62.53 H new ATOM 1019 N THR A 73 6.029 -7.610 0.612 1.00 72.14 N ATOM 1020 CA THR A 73 5.828 -8.102 1.971 1.00 54.41 C ATOM 1021 C THR A 73 4.910 -9.328 1.968 1.00 73.51 C ATOM 1022 O THR A 73 4.291 -9.660 0.950 1.00 60.24 O ATOM 1023 CB THR A 73 5.296 -6.975 2.882 1.00 32.32 C ATOM 1024 OG1 THR A 73 3.943 -6.641 2.611 1.00 32.14 O ATOM 1025 CG2 THR A 73 6.133 -5.694 2.752 1.00 3.02 C ATOM 0 H THR A 73 5.498 -6.765 0.401 1.00 72.14 H new ATOM 0 HA THR A 73 6.787 -8.419 2.379 1.00 54.41 H new ATOM 0 HB THR A 73 5.370 -7.372 3.894 1.00 32.32 H new ATOM 0 HG1 THR A 73 3.356 -7.342 2.963 1.00 32.14 H new ATOM 0 HG21 THR A 73 5.726 -4.925 3.409 1.00 3.02 H new ATOM 0 HG22 THR A 73 7.165 -5.903 3.034 1.00 3.02 H new ATOM 0 HG23 THR A 73 6.103 -5.343 1.721 1.00 3.02 H new ATOM 1033 N LYS A 74 4.769 -9.976 3.124 1.00 24.24 N ATOM 1034 CA LYS A 74 3.728 -10.969 3.341 1.00 33.15 C ATOM 1035 C LYS A 74 2.389 -10.273 3.615 1.00 42.20 C ATOM 1036 O LYS A 74 2.360 -9.047 3.792 1.00 12.43 O ATOM 1037 CB LYS A 74 4.184 -11.938 4.446 1.00 4.12 C ATOM 1038 CG LYS A 74 3.657 -13.346 4.143 1.00 15.34 C ATOM 1039 CD LYS A 74 4.461 -14.443 4.844 1.00 33.55 C ATOM 1040 CE LYS A 74 4.089 -15.834 4.314 1.00 22.53 C ATOM 1041 NZ LYS A 74 4.345 -15.988 2.869 1.00 14.23 N ATOM 0 H LYS A 74 5.373 -9.825 3.932 1.00 24.24 H new ATOM 0 HA LYS A 74 3.562 -11.573 2.449 1.00 33.15 H new ATOM 0 HB2 LYS A 74 5.272 -11.951 4.506 1.00 4.12 H new ATOM 0 HB3 LYS A 74 3.815 -11.601 5.415 1.00 4.12 H new ATOM 0 HG2 LYS A 74 2.614 -13.413 4.452 1.00 15.34 H new ATOM 0 HG3 LYS A 74 3.682 -13.515 3.066 1.00 15.34 H new ATOM 0 HD2 LYS A 74 5.526 -14.268 4.694 1.00 33.55 H new ATOM 0 HD3 LYS A 74 4.279 -14.400 5.918 1.00 33.55 H new ATOM 0 HE2 LYS A 74 4.656 -16.588 4.860 1.00 22.53 H new ATOM 0 HE3 LYS A 74 3.034 -16.022 4.513 1.00 22.53 H new ATOM 0 HZ1 LYS A 74 4.405 -16.999 2.633 1.00 14.23 H new ATOM 0 HZ2 LYS A 74 3.569 -15.552 2.331 1.00 14.23 H new ATOM 0 HZ3 LYS A 74 5.242 -15.521 2.624 1.00 14.23 H new ATOM 1051 N PHE A 75 1.292 -11.031 3.606 1.00 52.01 N ATOM 1052 CA PHE A 75 -0.054 -10.561 3.891 1.00 11.34 C ATOM 1053 C PHE A 75 -0.897 -11.632 4.564 1.00 20.41 C ATOM 1054 O PHE A 75 -0.558 -12.796 4.437 1.00 62.34 O ATOM 1055 CB PHE A 75 -0.681 -10.098 2.567 1.00 20.35 C ATOM 1056 CG PHE A 75 -2.016 -9.415 2.702 1.00 13.52 C ATOM 1057 CD1 PHE A 75 -2.101 -8.055 3.038 1.00 40.54 C ATOM 1058 CD2 PHE A 75 -3.185 -10.173 2.551 1.00 1.31 C ATOM 1059 CE1 PHE A 75 -3.359 -7.468 3.224 1.00 1.12 C ATOM 1060 CE2 PHE A 75 -4.443 -9.587 2.730 1.00 44.50 C ATOM 1061 CZ PHE A 75 -4.535 -8.225 3.062 1.00 73.04 C ATOM 0 H PHE A 75 1.324 -12.028 3.391 1.00 52.01 H new ATOM 0 HA PHE A 75 -0.012 -9.730 4.595 1.00 11.34 H new ATOM 0 HB2 PHE A 75 0.011 -9.416 2.073 1.00 20.35 H new ATOM 0 HB3 PHE A 75 -0.796 -10.963 1.914 1.00 20.35 H new ATOM 0 HD1 PHE A 75 -1.203 -7.466 3.152 1.00 40.54 H new ATOM 0 HD2 PHE A 75 -3.114 -11.220 2.294 1.00 1.31 H new ATOM 0 HE1 PHE A 75 -3.428 -6.425 3.494 1.00 1.12 H new ATOM 0 HE2 PHE A 75 -5.339 -10.179 2.614 1.00 44.50 H new ATOM 0 HZ PHE A 75 -5.502 -7.762 3.192 1.00 73.04 H new ATOM 1070 N ARG A 76 -1.992 -11.280 5.258 1.00 51.54 N ATOM 1071 CA ARG A 76 -2.816 -12.221 6.026 1.00 32.22 C ATOM 1072 C ARG A 76 -4.226 -12.317 5.467 1.00 64.44 C ATOM 1073 O ARG A 76 -4.776 -11.345 4.965 1.00 32.31 O ATOM 1074 CB ARG A 76 -2.865 -11.833 7.515 1.00 63.04 C ATOM 1075 CG ARG A 76 -1.524 -12.024 8.242 1.00 62.42 C ATOM 1076 CD ARG A 76 -1.534 -13.199 9.234 1.00 20.23 C ATOM 1077 NE ARG A 76 -2.207 -12.869 10.500 1.00 61.22 N ATOM 1078 CZ ARG A 76 -1.673 -12.161 11.501 1.00 42.51 C ATOM 1079 NH1 ARG A 76 -0.441 -11.673 11.394 1.00 0.11 N ATOM 1080 NH2 ARG A 76 -2.367 -11.937 12.614 1.00 20.33 N ATOM 0 H ARG A 76 -2.332 -10.319 5.300 1.00 51.54 H new ATOM 0 HA ARG A 76 -2.346 -13.200 5.936 1.00 32.22 H new ATOM 0 HB2 ARG A 76 -3.171 -10.790 7.601 1.00 63.04 H new ATOM 0 HB3 ARG A 76 -3.628 -12.431 8.013 1.00 63.04 H new ATOM 0 HG2 ARG A 76 -0.738 -12.187 7.504 1.00 62.42 H new ATOM 0 HG3 ARG A 76 -1.274 -11.108 8.777 1.00 62.42 H new ATOM 0 HD2 ARG A 76 -2.032 -14.053 8.774 1.00 20.23 H new ATOM 0 HD3 ARG A 76 -0.508 -13.503 9.441 1.00 20.23 H new ATOM 0 HE ARG A 76 -3.161 -13.209 10.625 1.00 61.22 H new ATOM 0 HH11 ARG A 76 0.101 -11.838 10.546 1.00 0.11 H new ATOM 0 HH12 ARG A 76 -0.038 -11.134 12.160 1.00 0.11 H new ATOM 0 HH21 ARG A 76 -3.313 -12.306 12.708 1.00 20.33 H new ATOM 0 HH22 ARG A 76 -1.953 -11.396 13.373 1.00 20.33 H new ATOM 1091 N SER A 77 -4.812 -13.501 5.596 1.00 42.50 N ATOM 1092 CA SER A 77 -6.107 -13.875 5.049 1.00 31.32 C ATOM 1093 C SER A 77 -6.846 -14.751 6.057 1.00 1.34 C ATOM 1094 O SER A 77 -6.228 -15.478 6.844 1.00 74.10 O ATOM 1095 CB SER A 77 -5.927 -14.661 3.734 1.00 11.51 C ATOM 1096 OG SER A 77 -4.565 -14.970 3.452 1.00 21.15 O ATOM 0 H SER A 77 -4.373 -14.264 6.112 1.00 42.50 H new ATOM 0 HA SER A 77 -6.680 -12.970 4.847 1.00 31.32 H new ATOM 0 HB2 SER A 77 -6.500 -15.587 3.789 1.00 11.51 H new ATOM 0 HB3 SER A 77 -6.340 -14.079 2.910 1.00 11.51 H new ATOM 0 HG SER A 77 -4.181 -15.472 4.201 1.00 21.15 H new ATOM 1101 N HIS A 78 -8.177 -14.734 5.985 1.00 15.24 N ATOM 1102 CA HIS A 78 -9.050 -15.468 6.887 1.00 34.14 C ATOM 1103 C HIS A 78 -9.026 -16.986 6.686 1.00 75.13 C ATOM 1104 O HIS A 78 -9.499 -17.709 7.555 1.00 62.02 O ATOM 1105 CB HIS A 78 -10.477 -14.919 6.768 1.00 34.34 C ATOM 1106 CG HIS A 78 -10.719 -13.680 7.609 1.00 0.33 C ATOM 1107 ND1 HIS A 78 -11.517 -12.611 7.260 1.00 15.53 N ATOM 1108 CD2 HIS A 78 -10.195 -13.420 8.852 1.00 2.45 C ATOM 1109 CE1 HIS A 78 -11.455 -11.714 8.261 1.00 42.14 C ATOM 1110 NE2 HIS A 78 -10.654 -12.159 9.240 1.00 0.21 N ATOM 0 H HIS A 78 -8.684 -14.197 5.282 1.00 15.24 H new ATOM 0 HA HIS A 78 -8.667 -15.312 7.896 1.00 34.14 H new ATOM 0 HB2 HIS A 78 -10.682 -14.686 5.723 1.00 34.34 H new ATOM 0 HB3 HIS A 78 -11.183 -15.695 7.066 1.00 34.34 H new ATOM 0 HD2 HIS A 78 -9.548 -14.070 9.423 1.00 2.45 H new ATOM 0 HE1 HIS A 78 -11.977 -10.769 8.274 1.00 42.14 H new ATOM 0 HE2 HIS A 78 -10.423 -11.669 10.105 1.00 0.21 H new ATOM 1117 N GLU A 79 -8.451 -17.490 5.598 1.00 73.43 N ATOM 1118 CA GLU A 79 -8.295 -18.924 5.332 1.00 64.41 C ATOM 1119 C GLU A 79 -7.232 -19.585 6.233 1.00 0.14 C ATOM 1120 O GLU A 79 -6.991 -20.785 6.121 1.00 12.11 O ATOM 1121 CB GLU A 79 -8.048 -19.096 3.823 1.00 75.40 C ATOM 1122 CG GLU A 79 -9.266 -19.630 3.050 1.00 62.20 C ATOM 1123 CD GLU A 79 -9.244 -21.148 2.840 1.00 55.24 C ATOM 1124 OE1 GLU A 79 -8.451 -21.617 1.988 1.00 52.23 O ATOM 1125 OE2 GLU A 79 -10.121 -21.842 3.404 1.00 64.43 O ATOM 0 H GLU A 79 -8.070 -16.902 4.857 1.00 73.43 H new ATOM 0 HA GLU A 79 -9.207 -19.460 5.596 1.00 64.41 H new ATOM 0 HB2 GLU A 79 -7.755 -18.135 3.401 1.00 75.40 H new ATOM 0 HB3 GLU A 79 -7.210 -19.777 3.677 1.00 75.40 H new ATOM 0 HG2 GLU A 79 -10.174 -19.360 3.588 1.00 62.20 H new ATOM 0 HG3 GLU A 79 -9.313 -19.138 2.078 1.00 62.20 H new ATOM 1130 N GLY A 80 -6.612 -18.822 7.143 1.00 72.34 N ATOM 1131 CA GLY A 80 -5.572 -19.306 8.043 1.00 51.03 C ATOM 1132 C GLY A 80 -4.185 -19.130 7.458 1.00 34.54 C ATOM 1133 O GLY A 80 -3.204 -19.610 8.025 1.00 55.30 O ATOM 0 H GLY A 80 -6.828 -17.833 7.272 1.00 72.34 H new ATOM 0 HA2 GLY A 80 -5.636 -18.771 8.991 1.00 51.03 H new ATOM 0 HA3 GLY A 80 -5.743 -20.361 8.260 1.00 51.03 H new ATOM 1137 N GLU A 81 -4.087 -18.414 6.338 1.00 1.34 N ATOM 1138 CA GLU A 81 -2.905 -18.421 5.508 1.00 14.41 C ATOM 1139 C GLU A 81 -2.391 -17.024 5.204 1.00 33.22 C ATOM 1140 O GLU A 81 -3.083 -16.026 5.443 1.00 1.14 O ATOM 1141 CB GLU A 81 -3.176 -19.209 4.231 1.00 20.54 C ATOM 1142 CG GLU A 81 -4.268 -18.601 3.343 1.00 34.14 C ATOM 1143 CD GLU A 81 -4.340 -19.253 1.955 1.00 2.31 C ATOM 1144 OE1 GLU A 81 -3.301 -19.783 1.482 1.00 64.43 O ATOM 1145 OE2 GLU A 81 -5.399 -19.118 1.308 1.00 55.04 O ATOM 0 H GLU A 81 -4.834 -17.814 5.988 1.00 1.34 H new ATOM 0 HA GLU A 81 -2.110 -18.914 6.068 1.00 14.41 H new ATOM 0 HB2 GLU A 81 -2.252 -19.279 3.657 1.00 20.54 H new ATOM 0 HB3 GLU A 81 -3.463 -20.226 4.498 1.00 20.54 H new ATOM 0 HG2 GLU A 81 -5.233 -18.706 3.839 1.00 34.14 H new ATOM 0 HG3 GLU A 81 -4.083 -17.533 3.228 1.00 34.14 H new ATOM 1150 N THR A 82 -1.177 -16.974 4.653 1.00 13.44 N ATOM 1151 CA THR A 82 -0.460 -15.737 4.372 1.00 32.45 C ATOM 1152 C THR A 82 0.306 -15.832 3.039 1.00 4.03 C ATOM 1153 O THR A 82 1.175 -16.694 2.869 1.00 44.22 O ATOM 1154 CB THR A 82 0.406 -15.306 5.586 1.00 24.25 C ATOM 1155 OG1 THR A 82 1.458 -16.205 5.881 1.00 40.11 O ATOM 1156 CG2 THR A 82 -0.376 -15.297 6.902 1.00 1.22 C ATOM 0 H THR A 82 -0.658 -17.810 4.386 1.00 13.44 H new ATOM 0 HA THR A 82 -1.179 -14.929 4.232 1.00 32.45 H new ATOM 0 HB THR A 82 0.759 -14.322 5.276 1.00 24.25 H new ATOM 0 HG1 THR A 82 1.964 -15.875 6.653 1.00 40.11 H new ATOM 0 HG21 THR A 82 0.282 -14.988 7.714 1.00 1.22 H new ATOM 0 HG22 THR A 82 -1.210 -14.599 6.825 1.00 1.22 H new ATOM 0 HG23 THR A 82 -0.758 -16.298 7.105 1.00 1.22 H new ATOM 1164 N ALA A 83 -0.055 -14.985 2.075 1.00 35.33 N ATOM 1165 CA ALA A 83 0.529 -14.887 0.735 1.00 15.44 C ATOM 1166 C ALA A 83 1.622 -13.816 0.759 1.00 53.42 C ATOM 1167 O ALA A 83 1.751 -13.112 1.761 1.00 1.44 O ATOM 1168 CB ALA A 83 -0.569 -14.500 -0.269 1.00 31.32 C ATOM 0 H ALA A 83 -0.806 -14.309 2.215 1.00 35.33 H new ATOM 0 HA ALA A 83 0.960 -15.842 0.436 1.00 15.44 H new ATOM 0 HB1 ALA A 83 -0.139 -14.426 -1.268 1.00 31.32 H new ATOM 0 HB2 ALA A 83 -1.350 -15.261 -0.266 1.00 31.32 H new ATOM 0 HB3 ALA A 83 -0.998 -13.539 0.014 1.00 31.32 H new ATOM 1174 N TYR A 84 2.397 -13.638 -0.317 1.00 12.45 N ATOM 1175 CA TYR A 84 3.132 -12.398 -0.521 1.00 51.31 C ATOM 1176 C TYR A 84 2.281 -11.467 -1.381 1.00 24.44 C ATOM 1177 O TYR A 84 1.492 -11.931 -2.200 1.00 12.21 O ATOM 1178 CB TYR A 84 4.522 -12.661 -1.118 1.00 62.33 C ATOM 1179 CG TYR A 84 4.563 -12.874 -2.618 1.00 54.14 C ATOM 1180 CD1 TYR A 84 4.698 -11.767 -3.480 1.00 72.42 C ATOM 1181 CD2 TYR A 84 4.434 -14.167 -3.154 1.00 54.12 C ATOM 1182 CE1 TYR A 84 4.631 -11.945 -4.873 1.00 63.43 C ATOM 1183 CE2 TYR A 84 4.362 -14.351 -4.545 1.00 34.34 C ATOM 1184 CZ TYR A 84 4.421 -13.236 -5.408 1.00 1.34 C ATOM 1185 OH TYR A 84 4.228 -13.395 -6.745 1.00 31.33 O ATOM 0 H TYR A 84 2.527 -14.334 -1.051 1.00 12.45 H new ATOM 0 HA TYR A 84 3.317 -11.911 0.436 1.00 51.31 H new ATOM 0 HB2 TYR A 84 5.169 -11.819 -0.871 1.00 62.33 H new ATOM 0 HB3 TYR A 84 4.945 -13.541 -0.633 1.00 62.33 H new ATOM 0 HD1 TYR A 84 4.853 -10.780 -3.070 1.00 72.42 H new ATOM 0 HD2 TYR A 84 4.390 -15.021 -2.495 1.00 54.12 H new ATOM 0 HE1 TYR A 84 4.740 -11.097 -5.533 1.00 63.43 H new ATOM 0 HE2 TYR A 84 4.262 -15.346 -4.954 1.00 34.34 H new ATOM 0 HH TYR A 84 4.100 -14.346 -6.946 1.00 31.33 H new ATOM 1194 N ILE A 85 2.466 -10.161 -1.230 1.00 32.22 N ATOM 1195 CA ILE A 85 1.829 -9.138 -2.048 1.00 2.13 C ATOM 1196 C ILE A 85 2.911 -8.288 -2.704 1.00 71.41 C ATOM 1197 O ILE A 85 4.105 -8.375 -2.406 1.00 60.22 O ATOM 1198 CB ILE A 85 0.822 -8.295 -1.230 1.00 33.24 C ATOM 1199 CG1 ILE A 85 1.488 -7.721 0.031 1.00 0.44 C ATOM 1200 CG2 ILE A 85 -0.464 -9.081 -0.928 1.00 74.11 C ATOM 1201 CD1 ILE A 85 0.698 -6.602 0.719 1.00 14.53 C ATOM 0 H ILE A 85 3.081 -9.774 -0.514 1.00 32.22 H new ATOM 0 HA ILE A 85 1.239 -9.613 -2.832 1.00 2.13 H new ATOM 0 HB ILE A 85 0.514 -7.444 -1.838 1.00 33.24 H new ATOM 0 HG12 ILE A 85 1.642 -8.530 0.745 1.00 0.44 H new ATOM 0 HG13 ILE A 85 2.474 -7.340 -0.236 1.00 0.44 H new ATOM 0 HG21 ILE A 85 -1.146 -8.455 -0.352 1.00 74.11 H new ATOM 0 HG22 ILE A 85 -0.941 -9.372 -1.864 1.00 74.11 H new ATOM 0 HG23 ILE A 85 -0.218 -9.974 -0.353 1.00 74.11 H new ATOM 0 HD11 ILE A 85 1.244 -6.259 1.598 1.00 14.53 H new ATOM 0 HD12 ILE A 85 0.566 -5.771 0.026 1.00 14.53 H new ATOM 0 HD13 ILE A 85 -0.278 -6.980 1.023 1.00 14.53 H new ATOM 1212 N ARG A 86 2.477 -7.444 -3.627 1.00 35.21 N ATOM 1213 CA ARG A 86 3.241 -6.370 -4.225 1.00 22.42 C ATOM 1214 C ARG A 86 2.420 -5.116 -4.016 1.00 35.24 C ATOM 1215 O ARG A 86 1.199 -5.179 -4.115 1.00 23.14 O ATOM 1216 CB ARG A 86 3.452 -6.664 -5.717 1.00 74.22 C ATOM 1217 CG ARG A 86 4.372 -7.874 -5.934 1.00 42.01 C ATOM 1218 CD ARG A 86 5.838 -7.457 -6.019 1.00 64.55 C ATOM 1219 NE ARG A 86 6.263 -7.142 -7.391 1.00 0.01 N ATOM 1220 CZ ARG A 86 7.465 -6.644 -7.688 1.00 61.52 C ATOM 1221 NH1 ARG A 86 8.166 -5.985 -6.767 1.00 40.21 N ATOM 1222 NH2 ARG A 86 7.964 -6.850 -8.900 1.00 30.43 N ATOM 0 H ARG A 86 1.528 -7.497 -3.997 1.00 35.21 H new ATOM 0 HA ARG A 86 4.230 -6.259 -3.779 1.00 22.42 H new ATOM 0 HB2 ARG A 86 2.488 -6.850 -6.191 1.00 74.22 H new ATOM 0 HB3 ARG A 86 3.882 -5.788 -6.203 1.00 74.22 H new ATOM 0 HG2 ARG A 86 4.241 -8.582 -5.116 1.00 42.01 H new ATOM 0 HG3 ARG A 86 4.086 -8.390 -6.851 1.00 42.01 H new ATOM 0 HD2 ARG A 86 6.000 -6.586 -5.384 1.00 64.55 H new ATOM 0 HD3 ARG A 86 6.462 -8.259 -5.625 1.00 64.55 H new ATOM 0 HE ARG A 86 5.607 -7.312 -8.153 1.00 0.01 H new ATOM 0 HH11 ARG A 86 7.785 -5.859 -5.829 1.00 40.21 H new ATOM 0 HH12 ARG A 86 9.084 -5.606 -6.999 1.00 40.21 H new ATOM 0 HH21 ARG A 86 7.430 -7.382 -9.588 1.00 30.43 H new ATOM 0 HH22 ARG A 86 8.881 -6.477 -9.144 1.00 30.43 H new ATOM 1233 N VAL A 87 3.060 -3.987 -3.757 1.00 21.43 N ATOM 1234 CA VAL A 87 2.429 -2.669 -3.781 1.00 55.53 C ATOM 1235 C VAL A 87 2.996 -1.916 -4.979 1.00 55.53 C ATOM 1236 O VAL A 87 4.183 -2.064 -5.297 1.00 55.52 O ATOM 1237 CB VAL A 87 2.685 -1.947 -2.440 1.00 14.52 C ATOM 1238 CG1 VAL A 87 2.292 -0.461 -2.447 1.00 23.04 C ATOM 1239 CG2 VAL A 87 1.935 -2.663 -1.311 1.00 42.34 C ATOM 0 H VAL A 87 4.051 -3.956 -3.519 1.00 21.43 H new ATOM 0 HA VAL A 87 1.347 -2.736 -3.891 1.00 55.53 H new ATOM 0 HB VAL A 87 3.762 -1.985 -2.279 1.00 14.52 H new ATOM 0 HG11 VAL A 87 2.502 -0.025 -1.470 1.00 23.04 H new ATOM 0 HG12 VAL A 87 2.867 0.064 -3.210 1.00 23.04 H new ATOM 0 HG13 VAL A 87 1.228 -0.367 -2.665 1.00 23.04 H new ATOM 0 HG21 VAL A 87 2.120 -2.149 -0.368 1.00 42.34 H new ATOM 0 HG22 VAL A 87 0.866 -2.658 -1.524 1.00 42.34 H new ATOM 0 HG23 VAL A 87 2.285 -3.693 -1.237 1.00 42.34 H new ATOM 1249 N LYS A 88 2.189 -1.067 -5.622 1.00 62.45 N ATOM 1250 CA LYS A 88 2.732 -0.057 -6.521 1.00 52.52 C ATOM 1251 C LYS A 88 1.949 1.238 -6.426 1.00 11.11 C ATOM 1252 O LYS A 88 0.807 1.244 -5.973 1.00 2.20 O ATOM 1253 CB LYS A 88 2.822 -0.549 -7.973 1.00 11.33 C ATOM 1254 CG LYS A 88 1.551 -1.189 -8.541 1.00 62.22 C ATOM 1255 CD LYS A 88 1.715 -1.833 -9.922 1.00 21.20 C ATOM 1256 CE LYS A 88 2.414 -0.902 -10.921 1.00 21.11 C ATOM 1257 NZ LYS A 88 2.299 -1.372 -12.314 1.00 14.33 N ATOM 0 H LYS A 88 1.173 -1.061 -5.536 1.00 62.45 H new ATOM 0 HA LYS A 88 3.753 0.139 -6.194 1.00 52.52 H new ATOM 0 HB2 LYS A 88 3.095 0.295 -8.606 1.00 11.33 H new ATOM 0 HB3 LYS A 88 3.633 -1.274 -8.041 1.00 11.33 H new ATOM 0 HG2 LYS A 88 1.200 -1.948 -7.842 1.00 62.22 H new ATOM 0 HG3 LYS A 88 0.774 -0.427 -8.601 1.00 62.22 H new ATOM 0 HD2 LYS A 88 2.289 -2.754 -9.825 1.00 21.20 H new ATOM 0 HD3 LYS A 88 0.734 -2.108 -10.311 1.00 21.20 H new ATOM 0 HE2 LYS A 88 1.984 0.097 -10.842 1.00 21.11 H new ATOM 0 HE3 LYS A 88 3.468 -0.817 -10.656 1.00 21.11 H new ATOM 0 HZ1 LYS A 88 2.788 -0.707 -12.946 1.00 14.33 H new ATOM 0 HZ2 LYS A 88 2.732 -2.313 -12.400 1.00 14.33 H new ATOM 0 HZ3 LYS A 88 1.295 -1.428 -12.580 1.00 14.33 H new ATOM 1267 N VAL A 89 2.562 2.333 -6.859 1.00 52.41 N ATOM 1268 CA VAL A 89 1.896 3.587 -7.130 1.00 35.13 C ATOM 1269 C VAL A 89 0.879 3.311 -8.235 1.00 34.34 C ATOM 1270 O VAL A 89 1.131 2.536 -9.167 1.00 40.32 O ATOM 1271 CB VAL A 89 2.935 4.678 -7.467 1.00 61.32 C ATOM 1272 CG1 VAL A 89 2.287 6.054 -7.639 1.00 41.11 C ATOM 1273 CG2 VAL A 89 3.979 4.803 -6.345 1.00 14.14 C ATOM 0 H VAL A 89 3.566 2.367 -7.034 1.00 52.41 H new ATOM 0 HA VAL A 89 1.360 3.978 -6.265 1.00 35.13 H new ATOM 0 HB VAL A 89 3.402 4.372 -8.403 1.00 61.32 H new ATOM 0 HG11 VAL A 89 3.055 6.791 -7.875 1.00 41.11 H new ATOM 0 HG12 VAL A 89 1.560 6.015 -8.450 1.00 41.11 H new ATOM 0 HG13 VAL A 89 1.784 6.338 -6.714 1.00 41.11 H new ATOM 0 HG21 VAL A 89 4.701 5.578 -6.604 1.00 14.14 H new ATOM 0 HG22 VAL A 89 3.481 5.069 -5.413 1.00 14.14 H new ATOM 0 HG23 VAL A 89 4.496 3.852 -6.222 1.00 14.14 H new ATOM 1283 N ASP A 90 -0.295 3.912 -8.071 1.00 35.23 N ATOM 1284 CA ASP A 90 -1.293 4.023 -9.131 1.00 73.05 C ATOM 1285 C ASP A 90 -0.687 4.975 -10.154 1.00 14.20 C ATOM 1286 O ASP A 90 -0.159 4.486 -11.187 1.00 20.04 O ATOM 1287 CB ASP A 90 -2.643 4.556 -8.605 1.00 15.34 C ATOM 1288 CG ASP A 90 -3.747 4.445 -9.667 1.00 75.24 C ATOM 1289 OD1 ASP A 90 -3.451 4.527 -10.882 1.00 75.11 O ATOM 1290 OD2 ASP A 90 -4.928 4.332 -9.263 1.00 40.23 O ATOM 0 H ASP A 90 -0.584 4.340 -7.191 1.00 35.23 H new ATOM 0 HA ASP A 90 -1.519 3.048 -9.562 1.00 73.05 H new ATOM 0 HB2 ASP A 90 -2.935 3.996 -7.716 1.00 15.34 H new ATOM 0 HB3 ASP A 90 -2.531 5.597 -8.303 1.00 15.34 H new