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 118:sc= 1.17 USER MOD Single : A 14 SER OG : rot 33:sc= 0.0309 USER MOD Single : A 16 ASN : amide:sc= -0.82 K(o=-0.82,f=-0.3) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 36:sc= 0.101 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.505 K(o=-0.51,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 145:sc= 1.26 (180deg=0.327) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 MET CE :methyl -167:sc= -1.92 (180deg=-2.55!) 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 -179:sc= -0.806 (180deg=-0.813) USER MOD Single : A 64 THR OG1 : rot 95:sc= 1.23 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= -0.585 X(o=-0.58,f=-0.36) USER MOD Single : A 73 THR OG1 : rot 170:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot -54:sc= 1.82 USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 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 -4.445 10.772 -7.767 1.00 53.22 N ATOM 180 CA SER A 14 -3.614 11.727 -7.066 1.00 2.03 C ATOM 181 C SER A 14 -2.377 11.060 -6.493 1.00 30.12 C ATOM 182 O SER A 14 -2.293 9.844 -6.309 1.00 41.42 O ATOM 183 CB SER A 14 -4.402 12.389 -5.928 1.00 43.44 C ATOM 184 OG SER A 14 -5.496 13.130 -6.436 1.00 70.13 O ATOM 0 HA SER A 14 -3.305 12.485 -7.786 1.00 2.03 H new ATOM 0 HB2 SER A 14 -4.763 11.626 -5.238 1.00 43.44 H new ATOM 0 HB3 SER A 14 -3.745 13.047 -5.360 1.00 43.44 H new ATOM 0 HG SER A 14 -5.839 12.694 -7.244 1.00 70.13 H new ATOM 189 N GLU A 15 -1.458 11.932 -6.116 1.00 14.35 N ATOM 190 CA GLU A 15 -0.148 11.742 -5.542 1.00 50.33 C ATOM 191 C GLU A 15 -0.183 11.038 -4.167 1.00 61.51 C ATOM 192 O GLU A 15 0.792 11.120 -3.431 1.00 3.31 O ATOM 193 CB GLU A 15 0.513 13.144 -5.461 1.00 2.03 C ATOM 194 CG GLU A 15 0.640 13.905 -6.806 1.00 2.42 C ATOM 195 CD GLU A 15 -0.509 14.875 -7.156 1.00 71.52 C ATOM 196 OE1 GLU A 15 -1.699 14.480 -7.165 1.00 64.20 O ATOM 197 OE2 GLU A 15 -0.258 16.060 -7.487 1.00 30.14 O ATOM 0 H GLU A 15 -1.648 12.928 -6.224 1.00 14.35 H new ATOM 0 HA GLU A 15 0.436 11.071 -6.172 1.00 50.33 H new ATOM 0 HB2 GLU A 15 -0.064 13.758 -4.770 1.00 2.03 H new ATOM 0 HB3 GLU A 15 1.509 13.032 -5.032 1.00 2.03 H new ATOM 0 HG2 GLU A 15 1.572 14.470 -6.792 1.00 2.42 H new ATOM 0 HG3 GLU A 15 0.724 13.171 -7.607 1.00 2.42 H new ATOM 202 N ASN A 16 -1.277 10.392 -3.732 1.00 1.14 N ATOM 203 CA ASN A 16 -1.356 9.681 -2.440 1.00 44.24 C ATOM 204 C ASN A 16 -2.031 8.307 -2.598 1.00 11.04 C ATOM 205 O ASN A 16 -2.426 7.685 -1.612 1.00 43.02 O ATOM 206 CB ASN A 16 -1.981 10.533 -1.291 1.00 10.33 C ATOM 207 CG ASN A 16 -1.950 12.045 -1.473 1.00 4.05 C ATOM 208 OD1 ASN A 16 -2.967 12.725 -1.387 1.00 4.25 O ATOM 209 ND2 ASN A 16 -0.795 12.622 -1.733 1.00 43.00 N ATOM 0 H ASN A 16 -2.142 10.347 -4.271 1.00 1.14 H new ATOM 0 HA ASN A 16 -0.328 9.505 -2.124 1.00 44.24 H new ATOM 0 HB2 ASN A 16 -3.019 10.226 -1.164 1.00 10.33 H new ATOM 0 HB3 ASN A 16 -1.461 10.290 -0.364 1.00 10.33 H new ATOM 0 HD21 ASN A 16 -0.747 13.633 -1.862 1.00 43.00 H new ATOM 0 HD22 ASN A 16 0.052 12.058 -1.805 1.00 43.00 H new ATOM 215 N ARG A 17 -2.165 7.815 -3.834 1.00 52.13 N ATOM 216 CA ARG A 17 -2.858 6.564 -4.163 1.00 25.13 C ATOM 217 C ARG A 17 -1.864 5.446 -4.485 1.00 24.23 C ATOM 218 O ARG A 17 -0.868 5.687 -5.171 1.00 33.22 O ATOM 219 CB ARG A 17 -3.841 6.805 -5.328 1.00 24.33 C ATOM 220 CG ARG A 17 -4.596 5.514 -5.677 1.00 41.14 C ATOM 221 CD ARG A 17 -5.671 5.741 -6.727 1.00 13.43 C ATOM 222 NE ARG A 17 -6.917 6.168 -6.084 1.00 2.32 N ATOM 223 CZ ARG A 17 -8.120 5.620 -6.237 1.00 22.23 C ATOM 224 NH1 ARG A 17 -8.375 4.782 -7.241 1.00 11.24 N ATOM 225 NH2 ARG A 17 -9.062 5.966 -5.374 1.00 24.42 N ATOM 0 H ARG A 17 -1.785 8.287 -4.654 1.00 52.13 H new ATOM 0 HA ARG A 17 -3.427 6.238 -3.293 1.00 25.13 H new ATOM 0 HB2 ARG A 17 -4.552 7.585 -5.055 1.00 24.33 H new ATOM 0 HB3 ARG A 17 -3.296 7.161 -6.202 1.00 24.33 H new ATOM 0 HG2 ARG A 17 -3.888 4.769 -6.040 1.00 41.14 H new ATOM 0 HG3 ARG A 17 -5.053 5.107 -4.775 1.00 41.14 H new ATOM 0 HD2 ARG A 17 -5.342 6.498 -7.439 1.00 13.43 H new ATOM 0 HD3 ARG A 17 -5.839 4.824 -7.292 1.00 13.43 H new ATOM 0 HE ARG A 17 -6.856 6.968 -5.454 1.00 2.32 H new ATOM 0 HH11 ARG A 17 -7.641 4.550 -7.910 1.00 11.24 H new ATOM 0 HH12 ARG A 17 -9.304 4.373 -7.340 1.00 11.24 H new ATOM 0 HH21 ARG A 17 -8.852 6.629 -4.628 1.00 24.42 H new ATOM 0 HH22 ARG A 17 -9.998 5.570 -5.455 1.00 24.42 H new ATOM 236 N VAL A 18 -2.182 4.220 -4.063 1.00 63.14 N ATOM 237 CA VAL A 18 -1.442 3.002 -4.386 1.00 24.51 C ATOM 238 C VAL A 18 -2.378 1.881 -4.861 1.00 63.44 C ATOM 239 O VAL A 18 -3.605 1.972 -4.751 1.00 43.40 O ATOM 240 CB VAL A 18 -0.578 2.589 -3.177 1.00 12.13 C ATOM 241 CG1 VAL A 18 0.498 3.641 -2.919 1.00 52.02 C ATOM 242 CG2 VAL A 18 -1.379 2.349 -1.894 1.00 1.02 C ATOM 0 H VAL A 18 -2.990 4.044 -3.466 1.00 63.14 H new ATOM 0 HA VAL A 18 -0.773 3.200 -5.223 1.00 24.51 H new ATOM 0 HB VAL A 18 -0.126 1.634 -3.443 1.00 12.13 H new ATOM 0 HG11 VAL A 18 1.103 3.341 -2.063 1.00 52.02 H new ATOM 0 HG12 VAL A 18 1.135 3.734 -3.799 1.00 52.02 H new ATOM 0 HG13 VAL A 18 0.026 4.601 -2.710 1.00 52.02 H new ATOM 0 HG21 VAL A 18 -0.701 2.062 -1.090 1.00 1.02 H new ATOM 0 HG22 VAL A 18 -1.905 3.263 -1.617 1.00 1.02 H new ATOM 0 HG23 VAL A 18 -2.102 1.551 -2.061 1.00 1.02 H new ATOM 252 N VAL A 19 -1.791 0.806 -5.386 1.00 73.43 N ATOM 253 CA VAL A 19 -2.447 -0.411 -5.855 1.00 45.40 C ATOM 254 C VAL A 19 -1.638 -1.576 -5.278 1.00 62.53 C ATOM 255 O VAL A 19 -0.428 -1.441 -5.078 1.00 11.45 O ATOM 256 CB VAL A 19 -2.473 -0.434 -7.405 1.00 64.31 C ATOM 257 CG1 VAL A 19 -3.252 -1.618 -7.998 1.00 24.21 C ATOM 258 CG2 VAL A 19 -3.056 0.852 -8.009 1.00 71.44 C ATOM 0 H VAL A 19 -0.779 0.761 -5.502 1.00 73.43 H new ATOM 0 HA VAL A 19 -3.485 -0.474 -5.529 1.00 45.40 H new ATOM 0 HB VAL A 19 -1.421 -0.533 -7.672 1.00 64.31 H new ATOM 0 HG11 VAL A 19 -3.224 -1.563 -9.086 1.00 24.21 H new ATOM 0 HG12 VAL A 19 -2.798 -2.553 -7.670 1.00 24.21 H new ATOM 0 HG13 VAL A 19 -4.287 -1.579 -7.659 1.00 24.21 H new ATOM 0 HG21 VAL A 19 -3.049 0.779 -9.097 1.00 71.44 H new ATOM 0 HG22 VAL A 19 -4.080 0.986 -7.661 1.00 71.44 H new ATOM 0 HG23 VAL A 19 -2.453 1.705 -7.699 1.00 71.44 H new ATOM 268 N VAL A 20 -2.265 -2.727 -5.035 1.00 22.55 N ATOM 269 CA VAL A 20 -1.593 -3.923 -4.550 1.00 31.45 C ATOM 270 C VAL A 20 -1.847 -5.063 -5.553 1.00 4.34 C ATOM 271 O VAL A 20 -2.865 -5.062 -6.254 1.00 24.21 O ATOM 272 CB VAL A 20 -2.082 -4.208 -3.111 1.00 65.40 C ATOM 273 CG1 VAL A 20 -1.209 -5.272 -2.441 1.00 3.14 C ATOM 274 CG2 VAL A 20 -2.047 -2.960 -2.207 1.00 62.14 C ATOM 0 H VAL A 20 -3.268 -2.852 -5.173 1.00 22.55 H new ATOM 0 HA VAL A 20 -0.511 -3.805 -4.488 1.00 31.45 H new ATOM 0 HB VAL A 20 -3.113 -4.547 -3.217 1.00 65.40 H new ATOM 0 HG11 VAL A 20 -1.572 -5.456 -1.430 1.00 3.14 H new ATOM 0 HG12 VAL A 20 -1.255 -6.196 -3.017 1.00 3.14 H new ATOM 0 HG13 VAL A 20 -0.177 -4.922 -2.398 1.00 3.14 H new ATOM 0 HG21 VAL A 20 -2.401 -3.223 -1.210 1.00 62.14 H new ATOM 0 HG22 VAL A 20 -1.025 -2.586 -2.142 1.00 62.14 H new ATOM 0 HG23 VAL A 20 -2.690 -2.187 -2.629 1.00 62.14 H new ATOM 284 N SER A 21 -0.953 -6.055 -5.628 1.00 43.04 N ATOM 285 CA SER A 21 -1.185 -7.300 -6.351 1.00 5.11 C ATOM 286 C SER A 21 -0.797 -8.469 -5.462 1.00 2.25 C ATOM 287 O SER A 21 -0.114 -8.280 -4.455 1.00 45.21 O ATOM 288 CB SER A 21 -0.392 -7.353 -7.666 1.00 41.03 C ATOM 289 OG SER A 21 1.015 -7.387 -7.471 1.00 54.10 O ATOM 0 H SER A 21 -0.037 -6.010 -5.181 1.00 43.04 H new ATOM 0 HA SER A 21 -2.243 -7.356 -6.607 1.00 5.11 H new ATOM 0 HB2 SER A 21 -0.695 -8.235 -8.230 1.00 41.03 H new ATOM 0 HB3 SER A 21 -0.647 -6.484 -8.272 1.00 41.03 H new ATOM 0 HG SER A 21 1.465 -7.422 -8.341 1.00 54.10 H new ATOM 294 N GLY A 22 -1.157 -9.684 -5.874 1.00 3.15 N ATOM 295 CA GLY A 22 -0.674 -10.923 -5.293 1.00 70.43 C ATOM 296 C GLY A 22 -1.654 -11.561 -4.306 1.00 4.13 C ATOM 297 O GLY A 22 -1.398 -12.682 -3.857 1.00 30.23 O ATOM 0 H GLY A 22 -1.811 -9.831 -6.643 1.00 3.15 H new ATOM 0 HA2 GLY A 22 -0.465 -11.632 -6.094 1.00 70.43 H new ATOM 0 HA3 GLY A 22 0.270 -10.731 -4.782 1.00 70.43 H new ATOM 301 N LEU A 23 -2.761 -10.877 -3.979 1.00 65.51 N ATOM 302 CA LEU A 23 -3.632 -11.182 -2.849 1.00 1.01 C ATOM 303 C LEU A 23 -4.190 -12.609 -2.863 1.00 74.53 C ATOM 304 O LEU A 23 -4.361 -13.191 -3.941 1.00 3.11 O ATOM 305 CB LEU A 23 -4.782 -10.164 -2.782 1.00 72.14 C ATOM 306 CG LEU A 23 -4.442 -8.813 -2.139 1.00 72.52 C ATOM 307 CD1 LEU A 23 -3.959 -8.911 -0.690 1.00 62.40 C ATOM 308 CD2 LEU A 23 -3.534 -7.923 -2.987 1.00 3.14 C ATOM 0 H LEU A 23 -3.079 -10.070 -4.516 1.00 65.51 H new ATOM 0 HA LEU A 23 -3.011 -11.110 -1.956 1.00 1.01 H new ATOM 0 HB2 LEU A 23 -5.141 -9.983 -3.795 1.00 72.14 H new ATOM 0 HB3 LEU A 23 -5.606 -10.612 -2.227 1.00 72.14 H new ATOM 0 HG LEU A 23 -5.406 -8.306 -2.101 1.00 72.52 H new ATOM 0 HD11 LEU A 23 -3.740 -7.913 -0.311 1.00 62.40 H new ATOM 0 HD12 LEU A 23 -4.736 -9.370 -0.078 1.00 62.40 H new ATOM 0 HD13 LEU A 23 -3.057 -9.521 -0.648 1.00 62.40 H new ATOM 0 HD21 LEU A 23 -3.344 -6.989 -2.459 1.00 3.14 H new ATOM 0 HD22 LEU A 23 -2.589 -8.436 -3.169 1.00 3.14 H new ATOM 0 HD23 LEU A 23 -4.020 -7.709 -3.939 1.00 3.14 H new ATOM 319 N PRO A 24 -4.505 -13.173 -1.682 1.00 25.22 N ATOM 320 CA PRO A 24 -5.042 -14.519 -1.546 1.00 45.40 C ATOM 321 C PRO A 24 -6.488 -14.608 -2.047 1.00 13.33 C ATOM 322 O PRO A 24 -7.131 -13.584 -2.311 1.00 64.11 O ATOM 323 CB PRO A 24 -4.956 -14.841 -0.045 1.00 32.41 C ATOM 324 CG PRO A 24 -5.065 -13.479 0.611 1.00 51.30 C ATOM 325 CD PRO A 24 -4.353 -12.564 -0.369 1.00 14.05 C ATOM 0 HA PRO A 24 -4.480 -15.232 -2.149 1.00 45.40 H new ATOM 0 HB2 PRO A 24 -5.761 -15.505 0.271 1.00 32.41 H new ATOM 0 HB3 PRO A 24 -4.018 -15.335 0.207 1.00 32.41 H new ATOM 0 HG2 PRO A 24 -6.104 -13.184 0.755 1.00 51.30 H new ATOM 0 HG3 PRO A 24 -4.590 -13.465 1.592 1.00 51.30 H new ATOM 0 HD2 PRO A 24 -4.786 -11.564 -0.352 1.00 14.05 H new ATOM 0 HD3 PRO A 24 -3.300 -12.460 -0.108 1.00 14.05 H new ATOM 330 N PRO A 25 -7.043 -15.827 -2.095 1.00 50.24 N ATOM 331 CA PRO A 25 -8.464 -16.070 -2.322 1.00 31.31 C ATOM 332 C PRO A 25 -9.410 -15.521 -1.233 1.00 31.43 C ATOM 333 O PRO A 25 -10.618 -15.562 -1.447 1.00 21.12 O ATOM 334 CB PRO A 25 -8.589 -17.591 -2.475 1.00 73.23 C ATOM 335 CG PRO A 25 -7.375 -18.122 -1.724 1.00 42.24 C ATOM 336 CD PRO A 25 -6.315 -17.089 -2.034 1.00 44.44 C ATOM 0 HA PRO A 25 -8.789 -15.524 -3.208 1.00 31.31 H new ATOM 0 HB2 PRO A 25 -9.520 -17.963 -2.047 1.00 73.23 H new ATOM 0 HB3 PRO A 25 -8.577 -17.892 -3.523 1.00 73.23 H new ATOM 0 HG2 PRO A 25 -7.563 -18.200 -0.653 1.00 42.24 H new ATOM 0 HG3 PRO A 25 -7.087 -19.115 -2.070 1.00 42.24 H new ATOM 0 HD2 PRO A 25 -5.545 -17.066 -1.263 1.00 44.44 H new ATOM 0 HD3 PRO A 25 -5.814 -17.305 -2.978 1.00 44.44 H new ATOM 341 N SER A 26 -8.933 -15.005 -0.096 1.00 5.35 N ATOM 342 CA SER A 26 -9.766 -14.334 0.901 1.00 64.43 C ATOM 343 C SER A 26 -8.999 -13.183 1.566 1.00 42.41 C ATOM 344 O SER A 26 -8.636 -13.235 2.742 1.00 43.33 O ATOM 345 CB SER A 26 -10.261 -15.389 1.893 1.00 31.52 C ATOM 346 OG SER A 26 -11.532 -15.871 1.507 1.00 63.43 O ATOM 0 H SER A 26 -7.946 -15.043 0.159 1.00 5.35 H new ATOM 0 HA SER A 26 -10.635 -13.870 0.435 1.00 64.43 H new ATOM 0 HB2 SER A 26 -9.551 -16.215 1.940 1.00 31.52 H new ATOM 0 HB3 SER A 26 -10.317 -14.959 2.893 1.00 31.52 H new ATOM 0 HG SER A 26 -11.582 -15.916 0.529 1.00 63.43 H new ATOM 351 N GLY A 27 -8.719 -12.135 0.794 1.00 33.45 N ATOM 352 CA GLY A 27 -8.123 -10.895 1.264 1.00 64.32 C ATOM 353 C GLY A 27 -9.117 -9.763 1.092 1.00 2.03 C ATOM 354 O GLY A 27 -9.488 -9.450 -0.040 1.00 41.42 O ATOM 0 H GLY A 27 -8.909 -12.130 -0.208 1.00 33.45 H new ATOM 0 HA2 GLY A 27 -7.840 -10.989 2.312 1.00 64.32 H new ATOM 0 HA3 GLY A 27 -7.212 -10.682 0.705 1.00 64.32 H new ATOM 358 N SER A 28 -9.556 -9.173 2.202 1.00 21.51 N ATOM 359 CA SER A 28 -10.595 -8.153 2.234 1.00 52.01 C ATOM 360 C SER A 28 -9.983 -6.797 2.623 1.00 53.04 C ATOM 361 O SER A 28 -8.849 -6.750 3.107 1.00 34.14 O ATOM 362 CB SER A 28 -11.664 -8.608 3.233 1.00 54.23 C ATOM 363 OG SER A 28 -12.030 -9.973 3.030 1.00 13.15 O ATOM 0 H SER A 28 -9.188 -9.399 3.126 1.00 21.51 H new ATOM 0 HA SER A 28 -11.054 -8.025 1.254 1.00 52.01 H new ATOM 0 HB2 SER A 28 -11.291 -8.479 4.249 1.00 54.23 H new ATOM 0 HB3 SER A 28 -12.547 -7.976 3.134 1.00 54.23 H new ATOM 0 HG SER A 28 -12.712 -10.230 3.685 1.00 13.15 H new ATOM 368 N TRP A 29 -10.689 -5.679 2.399 1.00 31.51 N ATOM 369 CA TRP A 29 -10.078 -4.347 2.507 1.00 70.40 C ATOM 370 C TRP A 29 -9.672 -4.019 3.932 1.00 22.15 C ATOM 371 O TRP A 29 -8.774 -3.208 4.140 1.00 74.43 O ATOM 372 CB TRP A 29 -10.993 -3.243 1.961 1.00 50.44 C ATOM 373 CG TRP A 29 -12.335 -3.085 2.611 1.00 65.14 C ATOM 374 CD1 TRP A 29 -13.496 -3.434 2.024 1.00 52.20 C ATOM 375 CD2 TRP A 29 -12.710 -2.471 3.888 1.00 4.14 C ATOM 376 NE1 TRP A 29 -14.550 -3.161 2.867 1.00 2.42 N ATOM 377 CE2 TRP A 29 -14.133 -2.498 3.997 1.00 61.50 C ATOM 378 CE3 TRP A 29 -12.014 -1.869 4.962 1.00 61.32 C ATOM 379 CZ2 TRP A 29 -14.823 -1.957 5.093 1.00 45.20 C ATOM 380 CZ3 TRP A 29 -12.698 -1.325 6.066 1.00 1.31 C ATOM 381 CH2 TRP A 29 -14.099 -1.364 6.136 1.00 50.44 C ATOM 0 H TRP A 29 -11.677 -5.670 2.144 1.00 31.51 H new ATOM 0 HA TRP A 29 -9.179 -4.382 1.892 1.00 70.40 H new ATOM 0 HB2 TRP A 29 -10.464 -2.294 2.043 1.00 50.44 H new ATOM 0 HB3 TRP A 29 -11.151 -3.429 0.899 1.00 50.44 H new ATOM 0 HD1 TRP A 29 -13.587 -3.864 1.038 1.00 52.20 H new ATOM 0 HE1 TRP A 29 -15.519 -3.418 2.677 1.00 2.42 H new ATOM 0 HE3 TRP A 29 -10.935 -1.826 4.935 1.00 61.32 H new ATOM 0 HZ2 TRP A 29 -15.902 -1.997 5.132 1.00 45.20 H new ATOM 0 HZ3 TRP A 29 -12.137 -0.872 6.870 1.00 1.31 H new ATOM 0 HH2 TRP A 29 -14.614 -0.941 6.986 1.00 50.44 H new ATOM 391 N GLN A 30 -10.328 -4.638 4.909 1.00 73.44 N ATOM 392 CA GLN A 30 -10.026 -4.454 6.308 1.00 44.43 C ATOM 393 C GLN A 30 -8.667 -5.073 6.600 1.00 4.34 C ATOM 394 O GLN A 30 -7.806 -4.373 7.115 1.00 53.05 O ATOM 395 CB GLN A 30 -11.138 -5.098 7.122 1.00 34.42 C ATOM 396 CG GLN A 30 -11.181 -4.597 8.569 1.00 21.24 C ATOM 397 CD GLN A 30 -12.245 -5.319 9.394 1.00 2.33 C ATOM 398 OE1 GLN A 30 -12.095 -5.487 10.602 1.00 51.35 O ATOM 399 NE2 GLN A 30 -13.362 -5.694 8.797 1.00 24.50 N ATOM 0 H GLN A 30 -11.094 -5.289 4.739 1.00 73.44 H new ATOM 0 HA GLN A 30 -9.974 -3.399 6.575 1.00 44.43 H new ATOM 0 HB2 GLN A 30 -12.096 -4.895 6.644 1.00 34.42 H new ATOM 0 HB3 GLN A 30 -11.003 -6.180 7.121 1.00 34.42 H new ATOM 0 HG2 GLN A 30 -10.205 -4.741 9.031 1.00 21.24 H new ATOM 0 HG3 GLN A 30 -11.382 -3.526 8.576 1.00 21.24 H new ATOM 0 HE21 GLN A 30 -13.477 -5.550 7.794 1.00 24.50 H new ATOM 0 HE22 GLN A 30 -14.109 -6.127 9.339 1.00 24.50 H new ATOM 406 N ASP A 31 -8.455 -6.341 6.221 1.00 42.14 N ATOM 407 CA ASP A 31 -7.163 -7.017 6.367 1.00 24.34 C ATOM 408 C ASP A 31 -6.106 -6.228 5.598 1.00 44.15 C ATOM 409 O ASP A 31 -5.025 -5.975 6.124 1.00 73.25 O ATOM 410 CB ASP A 31 -7.209 -8.492 5.908 1.00 14.11 C ATOM 411 CG ASP A 31 -8.176 -9.315 6.745 1.00 41.12 C ATOM 412 OD1 ASP A 31 -7.854 -9.649 7.907 1.00 65.15 O ATOM 413 OD2 ASP A 31 -9.321 -9.523 6.288 1.00 72.43 O ATOM 0 H ASP A 31 -9.178 -6.926 5.804 1.00 42.14 H new ATOM 0 HA ASP A 31 -6.905 -7.045 7.426 1.00 24.34 H new ATOM 0 HB2 ASP A 31 -7.506 -8.537 4.860 1.00 14.11 H new ATOM 0 HB3 ASP A 31 -6.211 -8.925 5.975 1.00 14.11 H new ATOM 417 N LEU A 32 -6.446 -5.740 4.396 1.00 24.33 N ATOM 418 CA LEU A 32 -5.583 -4.867 3.608 1.00 73.53 C ATOM 419 C LEU A 32 -5.178 -3.652 4.424 1.00 43.34 C ATOM 420 O LEU A 32 -3.989 -3.470 4.617 1.00 62.53 O ATOM 421 CB LEU A 32 -6.230 -4.483 2.264 1.00 54.34 C ATOM 422 CG LEU A 32 -5.291 -4.147 1.087 1.00 53.41 C ATOM 423 CD1 LEU A 32 -4.366 -2.975 1.353 1.00 43.21 C ATOM 424 CD2 LEU A 32 -4.425 -5.334 0.676 1.00 24.35 C ATOM 0 H LEU A 32 -7.337 -5.946 3.945 1.00 24.33 H new ATOM 0 HA LEU A 32 -4.675 -5.416 3.358 1.00 73.53 H new ATOM 0 HB2 LEU A 32 -6.875 -5.306 1.955 1.00 54.34 H new ATOM 0 HB3 LEU A 32 -6.874 -3.621 2.436 1.00 54.34 H new ATOM 0 HG LEU A 32 -5.975 -3.879 0.282 1.00 53.41 H new ATOM 0 HD11 LEU A 32 -3.738 -2.801 0.479 1.00 43.21 H new ATOM 0 HD12 LEU A 32 -4.958 -2.083 1.557 1.00 43.21 H new ATOM 0 HD13 LEU A 32 -3.736 -3.197 2.214 1.00 43.21 H new ATOM 0 HD21 LEU A 32 -3.783 -5.045 -0.156 1.00 24.35 H new ATOM 0 HD22 LEU A 32 -3.809 -5.644 1.520 1.00 24.35 H new ATOM 0 HD23 LEU A 32 -5.064 -6.162 0.370 1.00 24.35 H new ATOM 435 N LYS A 33 -6.095 -2.804 4.891 1.00 44.22 N ATOM 436 CA LYS A 33 -5.722 -1.593 5.619 1.00 62.14 C ATOM 437 C LYS A 33 -5.059 -1.917 6.952 1.00 72.54 C ATOM 438 O LYS A 33 -4.231 -1.133 7.400 1.00 10.02 O ATOM 439 CB LYS A 33 -6.952 -0.706 5.842 1.00 10.44 C ATOM 440 CG LYS A 33 -6.615 0.796 5.901 1.00 11.44 C ATOM 441 CD LYS A 33 -7.871 1.544 6.371 1.00 4.43 C ATOM 442 CE LYS A 33 -8.570 2.319 5.254 1.00 44.22 C ATOM 443 NZ LYS A 33 -9.891 2.802 5.702 1.00 33.14 N ATOM 0 H LYS A 33 -7.100 -2.934 4.778 1.00 44.22 H new ATOM 0 HA LYS A 33 -4.996 -1.054 5.010 1.00 62.14 H new ATOM 0 HB2 LYS A 33 -7.668 -0.880 5.038 1.00 10.44 H new ATOM 0 HB3 LYS A 33 -7.439 -0.999 6.772 1.00 10.44 H new ATOM 0 HG2 LYS A 33 -5.786 0.974 6.586 1.00 11.44 H new ATOM 0 HG3 LYS A 33 -6.301 1.155 4.921 1.00 11.44 H new ATOM 0 HD2 LYS A 33 -8.572 0.828 6.800 1.00 4.43 H new ATOM 0 HD3 LYS A 33 -7.596 2.237 7.167 1.00 4.43 H new ATOM 0 HE2 LYS A 33 -7.952 3.164 4.949 1.00 44.22 H new ATOM 0 HE3 LYS A 33 -8.689 1.679 4.380 1.00 44.22 H new ATOM 0 HZ1 LYS A 33 -10.087 3.728 5.271 1.00 33.14 H new ATOM 0 HZ2 LYS A 33 -10.625 2.124 5.413 1.00 33.14 H new ATOM 0 HZ3 LYS A 33 -9.894 2.895 6.738 1.00 33.14 H new ATOM 453 N ASP A 34 -5.439 -3.005 7.619 1.00 74.13 N ATOM 454 CA ASP A 34 -4.838 -3.459 8.877 1.00 22.50 C ATOM 455 C ASP A 34 -3.378 -3.825 8.691 1.00 23.20 C ATOM 456 O ASP A 34 -2.586 -3.676 9.619 1.00 50.04 O ATOM 457 CB ASP A 34 -5.576 -4.685 9.421 1.00 62.31 C ATOM 458 CG ASP A 34 -4.922 -5.176 10.712 1.00 70.21 C ATOM 459 OD1 ASP A 34 -5.131 -4.540 11.771 1.00 3.43 O ATOM 460 OD2 ASP A 34 -4.155 -6.167 10.669 1.00 13.31 O ATOM 0 H ASP A 34 -6.192 -3.612 7.294 1.00 74.13 H new ATOM 0 HA ASP A 34 -4.918 -2.632 9.583 1.00 22.50 H new ATOM 0 HB2 ASP A 34 -6.620 -4.434 9.608 1.00 62.31 H new ATOM 0 HB3 ASP A 34 -5.568 -5.481 8.677 1.00 62.31 H new ATOM 464 N HIS A 35 -3.005 -4.285 7.502 1.00 62.31 N ATOM 465 CA HIS A 35 -1.625 -4.601 7.179 1.00 45.45 C ATOM 466 C HIS A 35 -0.925 -3.396 6.549 1.00 41.34 C ATOM 467 O HIS A 35 0.141 -2.974 7.005 1.00 45.02 O ATOM 468 CB HIS A 35 -1.591 -5.880 6.316 1.00 52.43 C ATOM 469 CG HIS A 35 -0.698 -6.919 6.944 1.00 53.41 C ATOM 470 ND1 HIS A 35 -1.071 -7.793 7.944 1.00 70.41 N ATOM 471 CD2 HIS A 35 0.646 -7.069 6.739 1.00 10.11 C ATOM 472 CE1 HIS A 35 0.021 -8.465 8.330 1.00 3.40 C ATOM 473 NE2 HIS A 35 1.095 -8.052 7.633 1.00 72.15 N ATOM 0 H HIS A 35 -3.656 -4.449 6.734 1.00 62.31 H new ATOM 0 HA HIS A 35 -1.056 -4.815 8.084 1.00 45.45 H new ATOM 0 HB2 HIS A 35 -2.600 -6.278 6.206 1.00 52.43 H new ATOM 0 HB3 HIS A 35 -1.232 -5.641 5.315 1.00 52.43 H new ATOM 0 HD2 HIS A 35 1.249 -6.531 6.022 1.00 10.11 H new ATOM 0 HE1 HIS A 35 0.037 -9.230 9.092 1.00 3.40 H new ATOM 0 HE2 HIS A 35 2.052 -8.389 7.735 1.00 72.15 H new ATOM 480 N MET A 36 -1.553 -2.769 5.555 1.00 61.54 N ATOM 481 CA MET A 36 -1.089 -1.606 4.806 1.00 52.24 C ATOM 482 C MET A 36 -1.138 -0.301 5.633 1.00 22.34 C ATOM 483 O MET A 36 -1.279 0.804 5.103 1.00 63.14 O ATOM 484 CB MET A 36 -1.872 -1.553 3.485 1.00 11.01 C ATOM 485 CG MET A 36 -1.451 -0.425 2.548 1.00 32.12 C ATOM 486 SD MET A 36 -1.465 -0.814 0.781 1.00 43.30 S ATOM 487 CE MET A 36 0.000 0.138 0.291 1.00 65.13 C ATOM 0 H MET A 36 -2.466 -3.086 5.230 1.00 61.54 H new ATOM 0 HA MET A 36 -0.029 -1.707 4.573 1.00 52.24 H new ATOM 0 HB2 MET A 36 -1.751 -2.504 2.966 1.00 11.01 H new ATOM 0 HB3 MET A 36 -2.933 -1.445 3.710 1.00 11.01 H new ATOM 0 HG2 MET A 36 -2.110 0.426 2.717 1.00 32.12 H new ATOM 0 HG3 MET A 36 -0.445 -0.108 2.822 1.00 32.12 H new ATOM 0 HE1 MET A 36 0.034 0.219 -0.795 1.00 65.13 H new ATOM 0 HE2 MET A 36 -0.051 1.135 0.728 1.00 65.13 H new ATOM 0 HE3 MET A 36 0.898 -0.368 0.646 1.00 65.13 H new ATOM 495 N ARG A 37 -0.961 -0.393 6.949 1.00 30.52 N ATOM 496 CA ARG A 37 -0.816 0.735 7.863 1.00 41.21 C ATOM 497 C ARG A 37 0.615 0.864 8.397 1.00 13.12 C ATOM 498 O ARG A 37 0.940 1.879 8.995 1.00 14.21 O ATOM 499 CB ARG A 37 -1.895 0.677 8.957 1.00 33.33 C ATOM 500 CG ARG A 37 -2.053 -0.687 9.642 1.00 13.42 C ATOM 501 CD ARG A 37 -0.819 -1.128 10.424 1.00 34.14 C ATOM 502 NE ARG A 37 -1.161 -1.951 11.592 1.00 11.30 N ATOM 503 CZ ARG A 37 -0.277 -2.592 12.356 1.00 44.14 C ATOM 504 NH1 ARG A 37 1.006 -2.536 12.027 1.00 71.13 N ATOM 505 NH2 ARG A 37 -0.665 -3.267 13.430 1.00 74.14 N ATOM 0 H ARG A 37 -0.913 -1.293 7.426 1.00 30.52 H new ATOM 0 HA ARG A 37 -0.985 1.660 7.311 1.00 41.21 H new ATOM 0 HB2 ARG A 37 -1.661 1.423 9.717 1.00 33.33 H new ATOM 0 HB3 ARG A 37 -2.852 0.959 8.518 1.00 33.33 H new ATOM 0 HG2 ARG A 37 -2.906 -0.647 10.319 1.00 13.42 H new ATOM 0 HG3 ARG A 37 -2.281 -1.439 8.886 1.00 13.42 H new ATOM 0 HD2 ARG A 37 -0.158 -1.692 9.766 1.00 34.14 H new ATOM 0 HD3 ARG A 37 -0.266 -0.248 10.752 1.00 34.14 H new ATOM 0 HE ARG A 37 -2.148 -2.038 11.836 1.00 11.30 H new ATOM 0 HH11 ARG A 37 1.299 -2.010 11.204 1.00 71.13 H new ATOM 0 HH12 ARG A 37 1.700 -3.019 12.597 1.00 71.13 H new ATOM 0 HH21 ARG A 37 -1.653 -3.301 13.682 1.00 74.14 H new ATOM 0 HH22 ARG A 37 0.025 -3.752 14.004 1.00 74.14 H new ATOM 516 N GLU A 38 1.511 -0.109 8.181 1.00 2.00 N ATOM 517 CA GLU A 38 2.857 -0.020 8.769 1.00 30.54 C ATOM 518 C GLU A 38 3.757 1.035 8.104 1.00 42.12 C ATOM 519 O GLU A 38 4.841 1.311 8.614 1.00 62.13 O ATOM 520 CB GLU A 38 3.567 -1.390 8.779 1.00 12.23 C ATOM 521 CG GLU A 38 4.242 -1.587 10.151 1.00 1.03 C ATOM 522 CD GLU A 38 5.081 -2.860 10.305 1.00 64.44 C ATOM 523 OE1 GLU A 38 4.760 -3.906 9.692 1.00 42.25 O ATOM 524 OE2 GLU A 38 5.996 -2.876 11.164 1.00 43.32 O ATOM 0 H GLU A 38 1.338 -0.944 7.621 1.00 2.00 H new ATOM 0 HA GLU A 38 2.694 0.306 9.796 1.00 30.54 H new ATOM 0 HB2 GLU A 38 2.849 -2.189 8.593 1.00 12.23 H new ATOM 0 HB3 GLU A 38 4.310 -1.437 7.982 1.00 12.23 H new ATOM 0 HG2 GLU A 38 4.882 -0.727 10.347 1.00 1.03 H new ATOM 0 HG3 GLU A 38 3.468 -1.590 10.919 1.00 1.03 H new ATOM 529 N ALA A 39 3.341 1.612 6.973 1.00 71.52 N ATOM 530 CA ALA A 39 4.105 2.605 6.227 1.00 11.14 C ATOM 531 C ALA A 39 3.624 4.043 6.473 1.00 52.41 C ATOM 532 O ALA A 39 4.055 4.947 5.756 1.00 1.42 O ATOM 533 CB ALA A 39 4.042 2.265 4.734 1.00 64.34 C ATOM 0 H ALA A 39 2.442 1.394 6.544 1.00 71.52 H new ATOM 0 HA ALA A 39 5.135 2.566 6.582 1.00 11.14 H new ATOM 0 HB1 ALA A 39 4.611 3.003 4.168 1.00 64.34 H new ATOM 0 HB2 ALA A 39 4.466 1.275 4.568 1.00 64.34 H new ATOM 0 HB3 ALA A 39 3.004 2.275 4.402 1.00 64.34 H new ATOM 539 N GLY A 40 2.719 4.283 7.423 1.00 45.03 N ATOM 540 CA GLY A 40 2.145 5.601 7.648 1.00 42.01 C ATOM 541 C GLY A 40 0.675 5.457 7.985 1.00 71.44 C ATOM 542 O GLY A 40 0.320 4.684 8.873 1.00 52.12 O ATOM 0 H GLY A 40 2.366 3.565 8.056 1.00 45.03 H new ATOM 0 HA2 GLY A 40 2.668 6.104 8.461 1.00 42.01 H new ATOM 0 HA3 GLY A 40 2.267 6.220 6.759 1.00 42.01 H new ATOM 546 N ASP A 41 -0.188 6.173 7.267 1.00 70.32 N ATOM 547 CA ASP A 41 -1.592 6.299 7.619 1.00 11.02 C ATOM 548 C ASP A 41 -2.445 6.292 6.359 1.00 10.13 C ATOM 549 O ASP A 41 -2.136 6.993 5.390 1.00 24.22 O ATOM 550 CB ASP A 41 -1.803 7.592 8.421 1.00 65.22 C ATOM 551 CG ASP A 41 -3.166 7.632 9.109 1.00 53.23 C ATOM 552 OD1 ASP A 41 -3.758 6.553 9.357 1.00 32.41 O ATOM 553 OD2 ASP A 41 -3.609 8.738 9.494 1.00 51.43 O ATOM 0 H ASP A 41 0.072 6.682 6.422 1.00 70.32 H new ATOM 0 HA ASP A 41 -1.894 5.453 8.237 1.00 11.02 H new ATOM 0 HB2 ASP A 41 -1.017 7.684 9.171 1.00 65.22 H new ATOM 0 HB3 ASP A 41 -1.710 8.449 7.755 1.00 65.22 H new ATOM 557 N VAL A 42 -3.500 5.484 6.352 1.00 62.41 N ATOM 558 CA VAL A 42 -4.389 5.248 5.229 1.00 31.10 C ATOM 559 C VAL A 42 -5.843 5.452 5.593 1.00 2.33 C ATOM 560 O VAL A 42 -6.300 5.043 6.660 1.00 42.45 O ATOM 561 CB VAL A 42 -4.060 3.897 4.576 1.00 2.13 C ATOM 562 CG1 VAL A 42 -3.790 2.748 5.514 1.00 53.31 C ATOM 563 CG2 VAL A 42 -5.076 3.469 3.520 1.00 31.43 C ATOM 0 H VAL A 42 -3.769 4.948 7.177 1.00 62.41 H new ATOM 0 HA VAL A 42 -4.214 6.004 4.464 1.00 31.10 H new ATOM 0 HB VAL A 42 -3.108 4.118 4.093 1.00 2.13 H new ATOM 0 HG11 VAL A 42 -3.570 1.850 4.936 1.00 53.31 H new ATOM 0 HG12 VAL A 42 -2.937 2.989 6.148 1.00 53.31 H new ATOM 0 HG13 VAL A 42 -4.667 2.573 6.137 1.00 53.31 H new ATOM 0 HG21 VAL A 42 -4.782 2.507 3.101 1.00 31.43 H new ATOM 0 HG22 VAL A 42 -6.061 3.379 3.978 1.00 31.43 H new ATOM 0 HG23 VAL A 42 -5.112 4.215 2.726 1.00 31.43 H new ATOM 573 N CYS A 43 -6.570 6.086 4.671 1.00 12.01 N ATOM 574 CA CYS A 43 -7.959 6.438 4.875 1.00 23.23 C ATOM 575 C CYS A 43 -8.881 5.639 3.950 1.00 30.21 C ATOM 576 O CYS A 43 -9.955 5.238 4.393 1.00 11.23 O ATOM 577 CB CYS A 43 -8.098 7.949 4.703 1.00 73.31 C ATOM 578 SG CYS A 43 -9.692 8.463 5.389 1.00 12.43 S ATOM 0 H CYS A 43 -6.202 6.367 3.762 1.00 12.01 H new ATOM 0 HA CYS A 43 -8.273 6.174 5.885 1.00 23.23 H new ATOM 0 HB2 CYS A 43 -7.283 8.464 5.212 1.00 73.31 H new ATOM 0 HB3 CYS A 43 -8.036 8.217 3.648 1.00 73.31 H new ATOM 0 HG CYS A 43 -9.828 9.749 5.254 1.00 12.43 H new ATOM 583 N TYR A 44 -8.473 5.338 2.716 1.00 41.34 N ATOM 584 CA TYR A 44 -9.256 4.559 1.759 1.00 71.20 C ATOM 585 C TYR A 44 -8.597 3.192 1.577 1.00 25.35 C ATOM 586 O TYR A 44 -7.383 3.130 1.393 1.00 73.33 O ATOM 587 CB TYR A 44 -9.241 5.305 0.424 1.00 45.32 C ATOM 588 CG TYR A 44 -10.019 4.670 -0.703 1.00 43.32 C ATOM 589 CD1 TYR A 44 -9.460 3.599 -1.419 1.00 45.11 C ATOM 590 CD2 TYR A 44 -11.286 5.163 -1.056 1.00 23.21 C ATOM 591 CE1 TYR A 44 -10.190 2.961 -2.426 1.00 45.04 C ATOM 592 CE2 TYR A 44 -12.030 4.525 -2.062 1.00 54.30 C ATOM 593 CZ TYR A 44 -11.493 3.402 -2.728 1.00 2.03 C ATOM 594 OH TYR A 44 -12.234 2.757 -3.662 1.00 52.03 O ATOM 0 H TYR A 44 -7.570 5.636 2.348 1.00 41.34 H new ATOM 0 HA TYR A 44 -10.279 4.427 2.112 1.00 71.20 H new ATOM 0 HB2 TYR A 44 -9.633 6.309 0.588 1.00 45.32 H new ATOM 0 HB3 TYR A 44 -8.205 5.416 0.105 1.00 45.32 H new ATOM 0 HD1 TYR A 44 -8.459 3.266 -1.190 1.00 45.11 H new ATOM 0 HD2 TYR A 44 -11.687 6.031 -0.555 1.00 23.21 H new ATOM 0 HE1 TYR A 44 -9.757 2.134 -2.970 1.00 45.04 H new ATOM 0 HE2 TYR A 44 -13.011 4.893 -2.325 1.00 54.30 H new ATOM 0 HH TYR A 44 -13.108 3.193 -3.744 1.00 52.03 H new ATOM 603 N ALA A 45 -9.381 2.112 1.556 1.00 13.42 N ATOM 604 CA ALA A 45 -8.944 0.792 1.123 1.00 4.02 C ATOM 605 C ALA A 45 -10.123 0.140 0.391 1.00 3.41 C ATOM 606 O ALA A 45 -11.267 0.352 0.797 1.00 1.02 O ATOM 607 CB ALA A 45 -8.516 -0.033 2.346 1.00 11.01 C ATOM 0 H ALA A 45 -10.358 2.136 1.847 1.00 13.42 H new ATOM 0 HA ALA A 45 -8.086 0.853 0.454 1.00 4.02 H new ATOM 0 HB1 ALA A 45 -8.189 -1.021 2.022 1.00 11.01 H new ATOM 0 HB2 ALA A 45 -7.696 0.472 2.856 1.00 11.01 H new ATOM 0 HB3 ALA A 45 -9.359 -0.136 3.029 1.00 11.01 H new ATOM 613 N ASP A 46 -9.862 -0.635 -0.664 1.00 10.25 N ATOM 614 CA ASP A 46 -10.881 -1.307 -1.473 1.00 5.05 C ATOM 615 C ASP A 46 -10.202 -2.469 -2.193 1.00 13.01 C ATOM 616 O ASP A 46 -9.140 -2.287 -2.787 1.00 43.34 O ATOM 617 CB ASP A 46 -11.470 -0.326 -2.509 1.00 21.33 C ATOM 618 CG ASP A 46 -12.785 -0.801 -3.140 1.00 10.44 C ATOM 619 OD1 ASP A 46 -13.540 -1.552 -2.478 1.00 33.32 O ATOM 620 OD2 ASP A 46 -13.183 -0.307 -4.220 1.00 1.11 O ATOM 0 H ASP A 46 -8.912 -0.817 -0.987 1.00 10.25 H new ATOM 0 HA ASP A 46 -11.694 -1.664 -0.841 1.00 5.05 H new ATOM 0 HB2 ASP A 46 -11.637 0.638 -2.028 1.00 21.33 H new ATOM 0 HB3 ASP A 46 -10.737 -0.165 -3.299 1.00 21.33 H new ATOM 624 N VAL A 47 -10.747 -3.682 -2.127 1.00 51.30 N ATOM 625 CA VAL A 47 -10.164 -4.859 -2.749 1.00 74.14 C ATOM 626 C VAL A 47 -11.258 -5.642 -3.471 1.00 54.41 C ATOM 627 O VAL A 47 -12.445 -5.455 -3.188 1.00 65.34 O ATOM 628 CB VAL A 47 -9.442 -5.691 -1.677 1.00 65.53 C ATOM 629 CG1 VAL A 47 -8.368 -4.902 -0.900 1.00 33.11 C ATOM 630 CG2 VAL A 47 -10.393 -6.323 -0.682 1.00 62.52 C ATOM 0 H VAL A 47 -11.618 -3.873 -1.632 1.00 51.30 H new ATOM 0 HA VAL A 47 -9.422 -4.579 -3.497 1.00 74.14 H new ATOM 0 HB VAL A 47 -8.946 -6.476 -2.249 1.00 65.53 H new ATOM 0 HG11 VAL A 47 -7.901 -5.553 -0.161 1.00 33.11 H new ATOM 0 HG12 VAL A 47 -7.610 -4.539 -1.594 1.00 33.11 H new ATOM 0 HG13 VAL A 47 -8.833 -4.055 -0.395 1.00 33.11 H new ATOM 0 HG21 VAL A 47 -9.825 -6.897 0.050 1.00 62.52 H new ATOM 0 HG22 VAL A 47 -10.957 -5.542 -0.172 1.00 62.52 H new ATOM 0 HG23 VAL A 47 -11.082 -6.985 -1.207 1.00 62.52 H new ATOM 640 N TYR A 48 -10.873 -6.541 -4.373 1.00 25.55 N ATOM 641 CA TYR A 48 -11.815 -7.383 -5.092 1.00 44.04 C ATOM 642 C TYR A 48 -11.169 -8.726 -5.430 1.00 2.43 C ATOM 643 O TYR A 48 -9.958 -8.919 -5.266 1.00 63.24 O ATOM 644 CB TYR A 48 -12.335 -6.640 -6.334 1.00 21.12 C ATOM 645 CG TYR A 48 -11.269 -6.146 -7.291 1.00 5.31 C ATOM 646 CD1 TYR A 48 -10.719 -4.859 -7.129 1.00 70.13 C ATOM 647 CD2 TYR A 48 -10.851 -6.961 -8.358 1.00 14.02 C ATOM 648 CE1 TYR A 48 -9.744 -4.384 -8.023 1.00 12.41 C ATOM 649 CE2 TYR A 48 -9.933 -6.458 -9.296 1.00 21.54 C ATOM 650 CZ TYR A 48 -9.365 -5.178 -9.127 1.00 4.31 C ATOM 651 OH TYR A 48 -8.430 -4.734 -10.009 1.00 44.13 O ATOM 0 H TYR A 48 -9.898 -6.704 -4.624 1.00 25.55 H new ATOM 0 HA TYR A 48 -12.678 -7.599 -4.463 1.00 44.04 H new ATOM 0 HB2 TYR A 48 -13.008 -7.303 -6.878 1.00 21.12 H new ATOM 0 HB3 TYR A 48 -12.927 -5.786 -6.004 1.00 21.12 H new ATOM 0 HD1 TYR A 48 -11.049 -4.233 -6.313 1.00 70.13 H new ATOM 0 HD2 TYR A 48 -11.233 -7.967 -8.456 1.00 14.02 H new ATOM 0 HE1 TYR A 48 -9.288 -3.418 -7.866 1.00 12.41 H new ATOM 0 HE2 TYR A 48 -9.660 -7.056 -10.153 1.00 21.54 H new ATOM 0 HH TYR A 48 -8.291 -5.409 -10.706 1.00 44.13 H new ATOM 660 N ARG A 49 -11.993 -9.664 -5.888 1.00 2.05 N ATOM 661 CA ARG A 49 -11.708 -11.082 -6.103 1.00 72.31 C ATOM 662 C ARG A 49 -10.842 -11.340 -7.345 1.00 50.12 C ATOM 663 O ARG A 49 -11.198 -12.164 -8.186 1.00 43.12 O ATOM 664 CB ARG A 49 -13.060 -11.805 -6.241 1.00 2.35 C ATOM 665 CG ARG A 49 -13.970 -11.769 -5.000 1.00 61.52 C ATOM 666 CD ARG A 49 -13.910 -13.055 -4.170 1.00 34.12 C ATOM 667 NE ARG A 49 -15.247 -13.397 -3.677 1.00 52.24 N ATOM 668 CZ ARG A 49 -15.710 -14.609 -3.370 1.00 54.41 C ATOM 669 NH1 ARG A 49 -14.905 -15.653 -3.230 1.00 45.23 N ATOM 670 NH2 ARG A 49 -17.015 -14.767 -3.226 1.00 1.31 N ATOM 0 H ARG A 49 -12.955 -9.435 -6.139 1.00 2.05 H new ATOM 0 HA ARG A 49 -11.134 -11.457 -5.256 1.00 72.31 H new ATOM 0 HB2 ARG A 49 -13.602 -11.365 -7.078 1.00 2.35 H new ATOM 0 HB3 ARG A 49 -12.869 -12.847 -6.498 1.00 2.35 H new ATOM 0 HG2 ARG A 49 -13.684 -10.925 -4.372 1.00 61.52 H new ATOM 0 HG3 ARG A 49 -14.999 -11.596 -5.317 1.00 61.52 H new ATOM 0 HD2 ARG A 49 -13.518 -13.871 -4.777 1.00 34.12 H new ATOM 0 HD3 ARG A 49 -13.227 -12.924 -3.331 1.00 34.12 H new ATOM 0 HE ARG A 49 -15.897 -12.620 -3.555 1.00 52.24 H new ATOM 0 HH11 ARG A 49 -13.899 -15.542 -3.358 1.00 45.23 H new ATOM 0 HH12 ARG A 49 -15.292 -16.567 -2.995 1.00 45.23 H new ATOM 0 HH21 ARG A 49 -17.642 -13.972 -3.350 1.00 1.31 H new ATOM 0 HH22 ARG A 49 -17.395 -15.684 -2.991 1.00 1.31 H new ATOM 681 N ASP A 50 -9.733 -10.623 -7.518 1.00 42.10 N ATOM 682 CA ASP A 50 -8.852 -10.777 -8.687 1.00 4.02 C ATOM 683 C ASP A 50 -7.365 -10.736 -8.305 1.00 5.34 C ATOM 684 O ASP A 50 -6.485 -10.535 -9.141 1.00 4.24 O ATOM 685 CB ASP A 50 -9.203 -9.749 -9.764 1.00 42.32 C ATOM 686 CG ASP A 50 -9.093 -10.292 -11.191 1.00 43.12 C ATOM 687 OD1 ASP A 50 -8.020 -10.785 -11.606 1.00 63.23 O ATOM 688 OD2 ASP A 50 -10.083 -10.165 -11.947 1.00 23.24 O ATOM 0 H ASP A 50 -9.415 -9.917 -6.854 1.00 42.10 H new ATOM 0 HA ASP A 50 -9.025 -11.769 -9.105 1.00 4.02 H new ATOM 0 HB2 ASP A 50 -10.220 -9.394 -9.597 1.00 42.32 H new ATOM 0 HB3 ASP A 50 -8.543 -8.888 -9.660 1.00 42.32 H new ATOM 692 N GLY A 51 -7.058 -10.898 -7.016 1.00 33.22 N ATOM 693 CA GLY A 51 -5.689 -10.896 -6.526 1.00 2.21 C ATOM 694 C GLY A 51 -5.120 -9.491 -6.351 1.00 45.34 C ATOM 695 O GLY A 51 -3.897 -9.345 -6.320 1.00 24.51 O ATOM 0 H GLY A 51 -7.757 -11.034 -6.286 1.00 33.22 H new ATOM 0 HA2 GLY A 51 -5.650 -11.419 -5.571 1.00 2.21 H new ATOM 0 HA3 GLY A 51 -5.060 -11.453 -7.220 1.00 2.21 H new ATOM 699 N THR A 52 -5.960 -8.462 -6.240 1.00 53.04 N ATOM 700 CA THR A 52 -5.541 -7.064 -6.283 1.00 53.00 C ATOM 701 C THR A 52 -6.272 -6.213 -5.235 1.00 24.12 C ATOM 702 O THR A 52 -7.119 -6.720 -4.482 1.00 34.11 O ATOM 703 CB THR A 52 -5.748 -6.535 -7.720 1.00 54.34 C ATOM 704 OG1 THR A 52 -6.979 -6.992 -8.248 1.00 31.41 O ATOM 705 CG2 THR A 52 -4.655 -7.017 -8.676 1.00 13.45 C ATOM 0 H THR A 52 -6.966 -8.580 -6.116 1.00 53.04 H new ATOM 0 HA THR A 52 -4.484 -6.992 -6.026 1.00 53.00 H new ATOM 0 HB THR A 52 -5.724 -5.448 -7.645 1.00 54.34 H new ATOM 0 HG1 THR A 52 -7.557 -6.225 -8.441 1.00 31.41 H new ATOM 0 HG21 THR A 52 -4.843 -6.620 -9.673 1.00 13.45 H new ATOM 0 HG22 THR A 52 -3.684 -6.669 -8.324 1.00 13.45 H new ATOM 0 HG23 THR A 52 -4.658 -8.106 -8.713 1.00 13.45 H new ATOM 713 N GLY A 53 -5.924 -4.926 -5.153 1.00 14.14 N ATOM 714 CA GLY A 53 -6.671 -3.907 -4.428 1.00 42.02 C ATOM 715 C GLY A 53 -6.194 -2.510 -4.803 1.00 72.33 C ATOM 716 O GLY A 53 -5.130 -2.387 -5.413 1.00 41.20 O ATOM 0 H GLY A 53 -5.087 -4.558 -5.605 1.00 14.14 H new ATOM 0 HA2 GLY A 53 -7.734 -4.004 -4.649 1.00 42.02 H new ATOM 0 HA3 GLY A 53 -6.554 -4.059 -3.355 1.00 42.02 H new ATOM 720 N VAL A 54 -6.935 -1.479 -4.401 1.00 72.32 N ATOM 721 CA VAL A 54 -6.616 -0.075 -4.614 1.00 1.15 C ATOM 722 C VAL A 54 -6.840 0.670 -3.294 1.00 42.42 C ATOM 723 O VAL A 54 -7.748 0.345 -2.525 1.00 51.42 O ATOM 724 CB VAL A 54 -7.395 0.461 -5.835 1.00 64.41 C ATOM 725 CG1 VAL A 54 -8.922 0.392 -5.685 1.00 42.31 C ATOM 726 CG2 VAL A 54 -6.972 1.891 -6.190 1.00 30.14 C ATOM 0 H VAL A 54 -7.812 -1.609 -3.896 1.00 72.32 H new ATOM 0 HA VAL A 54 -5.570 0.083 -4.875 1.00 1.15 H new ATOM 0 HB VAL A 54 -7.129 -0.211 -6.651 1.00 64.41 H new ATOM 0 HG11 VAL A 54 -9.394 0.787 -6.584 1.00 42.31 H new ATOM 0 HG12 VAL A 54 -9.227 -0.644 -5.540 1.00 42.31 H new ATOM 0 HG13 VAL A 54 -9.230 0.984 -4.823 1.00 42.31 H new ATOM 0 HG21 VAL A 54 -7.541 2.235 -7.054 1.00 30.14 H new ATOM 0 HG22 VAL A 54 -7.166 2.549 -5.343 1.00 30.14 H new ATOM 0 HG23 VAL A 54 -5.908 1.908 -6.426 1.00 30.14 H new ATOM 736 N VAL A 55 -5.944 1.598 -2.966 1.00 45.01 N ATOM 737 CA VAL A 55 -5.776 2.112 -1.613 1.00 72.33 C ATOM 738 C VAL A 55 -5.377 3.584 -1.719 1.00 23.12 C ATOM 739 O VAL A 55 -4.685 3.965 -2.664 1.00 43.33 O ATOM 740 CB VAL A 55 -4.685 1.261 -0.936 1.00 53.04 C ATOM 741 CG1 VAL A 55 -4.224 1.852 0.396 1.00 41.40 C ATOM 742 CG2 VAL A 55 -5.107 -0.196 -0.701 1.00 53.20 C ATOM 0 H VAL A 55 -5.307 2.018 -3.643 1.00 45.01 H new ATOM 0 HA VAL A 55 -6.687 2.051 -1.017 1.00 72.33 H new ATOM 0 HB VAL A 55 -3.858 1.273 -1.646 1.00 53.04 H new ATOM 0 HG11 VAL A 55 -3.455 1.213 0.831 1.00 41.40 H new ATOM 0 HG12 VAL A 55 -3.816 2.849 0.230 1.00 41.40 H new ATOM 0 HG13 VAL A 55 -5.071 1.915 1.079 1.00 41.40 H new ATOM 0 HG21 VAL A 55 -4.292 -0.738 -0.221 1.00 53.20 H new ATOM 0 HG22 VAL A 55 -5.987 -0.221 -0.058 1.00 53.20 H new ATOM 0 HG23 VAL A 55 -5.342 -0.665 -1.656 1.00 53.20 H new ATOM 752 N GLU A 56 -5.767 4.420 -0.755 1.00 30.23 N ATOM 753 CA GLU A 56 -5.430 5.837 -0.769 1.00 45.41 C ATOM 754 C GLU A 56 -5.018 6.263 0.637 1.00 52.32 C ATOM 755 O GLU A 56 -5.805 6.264 1.593 1.00 1.01 O ATOM 756 CB GLU A 56 -6.567 6.660 -1.386 1.00 12.42 C ATOM 757 CG GLU A 56 -6.071 7.884 -2.146 1.00 33.42 C ATOM 758 CD GLU A 56 -7.224 8.477 -2.951 1.00 50.40 C ATOM 759 OE1 GLU A 56 -7.536 7.933 -4.039 1.00 51.44 O ATOM 760 OE2 GLU A 56 -7.842 9.468 -2.499 1.00 65.24 O ATOM 0 H GLU A 56 -6.322 4.132 0.051 1.00 30.23 H new ATOM 0 HA GLU A 56 -4.572 6.028 -1.414 1.00 45.41 H new ATOM 0 HB2 GLU A 56 -7.141 6.027 -2.063 1.00 12.42 H new ATOM 0 HB3 GLU A 56 -7.246 6.980 -0.596 1.00 12.42 H new ATOM 0 HG2 GLU A 56 -5.679 8.625 -1.449 1.00 33.42 H new ATOM 0 HG3 GLU A 56 -5.253 7.607 -2.810 1.00 33.42 H new ATOM 765 N PHE A 57 -3.719 6.529 0.753 1.00 24.25 N ATOM 766 CA PHE A 57 -3.071 7.113 1.908 1.00 11.21 C ATOM 767 C PHE A 57 -3.499 8.578 2.054 1.00 52.23 C ATOM 768 O PHE A 57 -4.303 9.103 1.278 1.00 31.21 O ATOM 769 CB PHE A 57 -1.562 6.946 1.748 1.00 53.32 C ATOM 770 CG PHE A 57 -0.981 5.614 2.198 1.00 41.12 C ATOM 771 CD1 PHE A 57 -1.654 4.372 2.135 1.00 10.33 C ATOM 772 CD2 PHE A 57 0.318 5.646 2.715 1.00 41.24 C ATOM 773 CE1 PHE A 57 -0.974 3.201 2.493 1.00 32.41 C ATOM 774 CE2 PHE A 57 0.996 4.478 3.096 1.00 64.21 C ATOM 775 CZ PHE A 57 0.350 3.242 2.948 1.00 25.11 C ATOM 0 H PHE A 57 -3.062 6.329 -0.001 1.00 24.25 H new ATOM 0 HA PHE A 57 -3.369 6.609 2.827 1.00 11.21 H new ATOM 0 HB2 PHE A 57 -1.311 7.092 0.697 1.00 53.32 H new ATOM 0 HB3 PHE A 57 -1.068 7.741 2.307 1.00 53.32 H new ATOM 0 HD1 PHE A 57 -2.684 4.327 1.813 1.00 10.33 H new ATOM 0 HD2 PHE A 57 0.815 6.599 2.824 1.00 41.24 H new ATOM 0 HE1 PHE A 57 -1.480 2.250 2.417 1.00 32.41 H new ATOM 0 HE2 PHE A 57 1.998 4.530 3.496 1.00 64.21 H new ATOM 0 HZ PHE A 57 0.871 2.326 3.184 1.00 25.11 H new ATOM 784 N VAL A 58 -2.977 9.258 3.070 1.00 42.30 N ATOM 785 CA VAL A 58 -3.232 10.678 3.253 1.00 10.12 C ATOM 786 C VAL A 58 -2.319 11.494 2.347 1.00 24.43 C ATOM 787 O VAL A 58 -2.810 12.411 1.688 1.00 53.41 O ATOM 788 CB VAL A 58 -3.094 11.106 4.724 1.00 14.04 C ATOM 789 CG1 VAL A 58 -3.456 12.588 4.829 1.00 64.42 C ATOM 790 CG2 VAL A 58 -4.002 10.273 5.637 1.00 72.55 C ATOM 0 H VAL A 58 -2.373 8.844 3.780 1.00 42.30 H new ATOM 0 HA VAL A 58 -4.267 10.872 2.971 1.00 10.12 H new ATOM 0 HB VAL A 58 -2.067 10.941 5.051 1.00 14.04 H new ATOM 0 HG11 VAL A 58 -3.365 12.912 5.866 1.00 64.42 H new ATOM 0 HG12 VAL A 58 -2.780 13.173 4.205 1.00 64.42 H new ATOM 0 HG13 VAL A 58 -4.482 12.737 4.491 1.00 64.42 H new ATOM 0 HG21 VAL A 58 -3.880 10.601 6.669 1.00 72.55 H new ATOM 0 HG22 VAL A 58 -5.041 10.405 5.335 1.00 72.55 H new ATOM 0 HG23 VAL A 58 -3.731 9.220 5.557 1.00 72.55 H new ATOM 800 N ARG A 59 -1.001 11.246 2.349 1.00 11.04 N ATOM 801 CA ARG A 59 -0.077 12.147 1.670 1.00 10.45 C ATOM 802 C ARG A 59 1.046 11.387 1.003 1.00 65.42 C ATOM 803 O ARG A 59 1.345 10.243 1.361 1.00 73.33 O ATOM 804 CB ARG A 59 0.409 13.200 2.684 1.00 41.43 C ATOM 805 CG ARG A 59 1.058 14.426 2.019 1.00 51.12 C ATOM 806 CD ARG A 59 1.016 15.669 2.917 1.00 13.35 C ATOM 807 NE ARG A 59 -0.368 16.115 3.121 1.00 1.04 N ATOM 808 CZ ARG A 59 -0.788 17.177 3.807 1.00 2.42 C ATOM 809 NH1 ARG A 59 0.055 18.022 4.393 1.00 62.41 N ATOM 810 NH2 ARG A 59 -2.093 17.374 3.899 1.00 73.21 N ATOM 0 H ARG A 59 -0.564 10.445 2.805 1.00 11.04 H new ATOM 0 HA ARG A 59 -0.583 12.668 0.857 1.00 10.45 H new ATOM 0 HB2 ARG A 59 -0.435 13.528 3.291 1.00 41.43 H new ATOM 0 HB3 ARG A 59 1.128 12.739 3.361 1.00 41.43 H new ATOM 0 HG2 ARG A 59 2.094 14.195 1.771 1.00 51.12 H new ATOM 0 HG3 ARG A 59 0.546 14.641 1.081 1.00 51.12 H new ATOM 0 HD2 ARG A 59 1.477 15.444 3.879 1.00 13.35 H new ATOM 0 HD3 ARG A 59 1.599 16.471 2.464 1.00 13.35 H new ATOM 0 HE ARG A 59 -1.093 15.545 2.686 1.00 1.04 H new ATOM 0 HH11 ARG A 59 1.061 17.868 4.326 1.00 62.41 H new ATOM 0 HH12 ARG A 59 -0.304 18.825 4.910 1.00 62.41 H new ATOM 0 HH21 ARG A 59 -2.740 16.723 3.453 1.00 73.21 H new ATOM 0 HH22 ARG A 59 -2.452 18.176 4.416 1.00 73.21 H new ATOM 821 N LYS A 60 1.678 12.035 0.021 1.00 62.21 N ATOM 822 CA LYS A 60 2.686 11.396 -0.806 1.00 3.24 C ATOM 823 C LYS A 60 3.845 10.884 0.028 1.00 54.11 C ATOM 824 O LYS A 60 4.450 9.897 -0.367 1.00 1.22 O ATOM 825 CB LYS A 60 3.200 12.359 -1.889 1.00 74.21 C ATOM 826 CG LYS A 60 3.852 11.558 -3.032 1.00 31.53 C ATOM 827 CD LYS A 60 5.196 12.114 -3.480 1.00 32.13 C ATOM 828 CE LYS A 60 5.780 11.115 -4.484 1.00 43.24 C ATOM 829 NZ LYS A 60 6.770 11.733 -5.381 1.00 61.44 N ATOM 0 H LYS A 60 1.502 13.011 -0.216 1.00 62.21 H new ATOM 0 HA LYS A 60 2.213 10.543 -1.292 1.00 3.24 H new ATOM 0 HB2 LYS A 60 2.376 12.958 -2.276 1.00 74.21 H new ATOM 0 HB3 LYS A 60 3.924 13.052 -1.459 1.00 74.21 H new ATOM 0 HG2 LYS A 60 3.985 10.525 -2.710 1.00 31.53 H new ATOM 0 HG3 LYS A 60 3.173 11.541 -3.885 1.00 31.53 H new ATOM 0 HD2 LYS A 60 5.074 13.095 -3.938 1.00 32.13 H new ATOM 0 HD3 LYS A 60 5.864 12.241 -2.628 1.00 32.13 H new ATOM 0 HE2 LYS A 60 6.248 10.292 -3.943 1.00 43.24 H new ATOM 0 HE3 LYS A 60 4.972 10.688 -5.078 1.00 43.24 H new ATOM 0 HZ1 LYS A 60 7.135 11.017 -6.041 1.00 61.44 H new ATOM 0 HZ2 LYS A 60 6.320 12.501 -5.918 1.00 61.44 H new ATOM 0 HZ3 LYS A 60 7.555 12.118 -4.818 1.00 61.44 H new ATOM 839 N GLU A 61 4.187 11.517 1.147 1.00 51.11 N ATOM 840 CA GLU A 61 5.379 11.122 1.900 1.00 63.22 C ATOM 841 C GLU A 61 5.224 9.746 2.553 1.00 3.04 C ATOM 842 O GLU A 61 6.209 9.024 2.718 1.00 70.31 O ATOM 843 CB GLU A 61 5.710 12.190 2.950 1.00 30.30 C ATOM 844 CG GLU A 61 6.414 13.412 2.331 1.00 25.33 C ATOM 845 CD GLU A 61 7.892 13.181 1.975 1.00 23.41 C ATOM 846 OE1 GLU A 61 8.244 12.130 1.390 1.00 63.35 O ATOM 847 OE2 GLU A 61 8.730 14.063 2.262 1.00 53.42 O ATOM 0 H GLU A 61 3.665 12.295 1.550 1.00 51.11 H new ATOM 0 HA GLU A 61 6.206 11.042 1.194 1.00 63.22 H new ATOM 0 HB2 GLU A 61 4.792 12.512 3.441 1.00 30.30 H new ATOM 0 HB3 GLU A 61 6.348 11.756 3.720 1.00 30.30 H new ATOM 0 HG2 GLU A 61 5.878 13.707 1.429 1.00 25.33 H new ATOM 0 HG3 GLU A 61 6.347 14.247 3.029 1.00 25.33 H new ATOM 852 N ASP A 62 3.996 9.368 2.903 1.00 65.25 N ATOM 853 CA ASP A 62 3.679 8.053 3.464 1.00 71.51 C ATOM 854 C ASP A 62 3.471 7.068 2.324 1.00 14.12 C ATOM 855 O ASP A 62 3.952 5.940 2.386 1.00 54.01 O ATOM 856 CB ASP A 62 2.406 8.110 4.305 1.00 73.41 C ATOM 857 CG ASP A 62 2.495 8.874 5.621 1.00 62.14 C ATOM 858 OD1 ASP A 62 3.458 9.647 5.857 1.00 31.13 O ATOM 859 OD2 ASP A 62 1.510 8.776 6.384 1.00 45.34 O ATOM 0 H ASP A 62 3.181 9.974 2.804 1.00 65.25 H new ATOM 0 HA ASP A 62 4.505 7.738 4.101 1.00 71.51 H new ATOM 0 HB2 ASP A 62 1.618 8.560 3.701 1.00 73.41 H new ATOM 0 HB3 ASP A 62 2.095 7.088 4.524 1.00 73.41 H new ATOM 863 N MET A 63 2.795 7.488 1.247 1.00 50.13 N ATOM 864 CA MET A 63 2.713 6.671 0.040 1.00 50.21 C ATOM 865 C MET A 63 4.119 6.252 -0.428 1.00 62.22 C ATOM 866 O MET A 63 4.383 5.058 -0.561 1.00 1.22 O ATOM 867 CB MET A 63 1.887 7.388 -1.030 1.00 30.54 C ATOM 868 CG MET A 63 1.864 6.594 -2.339 1.00 45.42 C ATOM 869 SD MET A 63 3.110 7.098 -3.551 1.00 50.30 S ATOM 870 CE MET A 63 2.277 8.594 -4.104 1.00 70.41 C ATOM 0 H MET A 63 2.303 8.380 1.191 1.00 50.13 H new ATOM 0 HA MET A 63 2.186 5.742 0.257 1.00 50.21 H new ATOM 0 HB2 MET A 63 0.868 7.531 -0.671 1.00 30.54 H new ATOM 0 HB3 MET A 63 2.303 8.379 -1.210 1.00 30.54 H new ATOM 0 HG2 MET A 63 2.006 5.538 -2.110 1.00 45.42 H new ATOM 0 HG3 MET A 63 0.877 6.692 -2.791 1.00 45.42 H new ATOM 0 HE1 MET A 63 2.869 9.073 -4.884 1.00 70.41 H new ATOM 0 HE2 MET A 63 1.294 8.338 -4.500 1.00 70.41 H new ATOM 0 HE3 MET A 63 2.162 9.278 -3.263 1.00 70.41 H new ATOM 878 N THR A 64 5.031 7.216 -0.578 1.00 11.21 N ATOM 879 CA THR A 64 6.459 7.004 -0.833 1.00 2.11 C ATOM 880 C THR A 64 7.039 5.974 0.147 1.00 13.01 C ATOM 881 O THR A 64 7.791 5.086 -0.253 1.00 45.44 O ATOM 882 CB THR A 64 7.227 8.338 -0.684 1.00 34.41 C ATOM 883 OG1 THR A 64 6.723 9.359 -1.527 1.00 34.12 O ATOM 884 CG2 THR A 64 8.721 8.210 -0.989 1.00 25.24 C ATOM 0 H THR A 64 4.786 8.205 -0.523 1.00 11.21 H new ATOM 0 HA THR A 64 6.571 6.627 -1.850 1.00 2.11 H new ATOM 0 HB THR A 64 7.081 8.603 0.363 1.00 34.41 H new ATOM 0 HG1 THR A 64 6.085 9.910 -1.028 1.00 34.12 H new ATOM 0 HG21 THR A 64 9.202 9.180 -0.866 1.00 25.24 H new ATOM 0 HG22 THR A 64 9.172 7.492 -0.304 1.00 25.24 H new ATOM 0 HG23 THR A 64 8.855 7.866 -2.015 1.00 25.24 H new ATOM 892 N TYR A 65 6.733 6.110 1.440 1.00 10.42 N ATOM 893 CA TYR A 65 7.294 5.267 2.485 1.00 53.03 C ATOM 894 C TYR A 65 6.944 3.797 2.225 1.00 2.21 C ATOM 895 O TYR A 65 7.807 2.937 2.368 1.00 52.03 O ATOM 896 CB TYR A 65 6.813 5.765 3.851 1.00 43.33 C ATOM 897 CG TYR A 65 7.565 5.237 5.053 1.00 70.53 C ATOM 898 CD1 TYR A 65 7.319 3.934 5.513 1.00 43.11 C ATOM 899 CD2 TYR A 65 8.446 6.073 5.765 1.00 32.42 C ATOM 900 CE1 TYR A 65 7.922 3.472 6.690 1.00 5.40 C ATOM 901 CE2 TYR A 65 9.074 5.610 6.934 1.00 23.33 C ATOM 902 CZ TYR A 65 8.807 4.307 7.403 1.00 24.52 C ATOM 903 OH TYR A 65 9.400 3.860 8.536 1.00 45.25 O ATOM 0 H TYR A 65 6.083 6.815 1.788 1.00 10.42 H new ATOM 0 HA TYR A 65 8.382 5.331 2.480 1.00 53.03 H new ATOM 0 HB2 TYR A 65 6.872 6.853 3.860 1.00 43.33 H new ATOM 0 HB3 TYR A 65 5.761 5.502 3.961 1.00 43.33 H new ATOM 0 HD1 TYR A 65 6.661 3.284 4.956 1.00 43.11 H new ATOM 0 HD2 TYR A 65 8.640 7.075 5.411 1.00 32.42 H new ATOM 0 HE1 TYR A 65 7.709 2.477 7.051 1.00 5.40 H new ATOM 0 HE2 TYR A 65 9.759 6.250 7.471 1.00 23.33 H new ATOM 0 HH TYR A 65 9.980 4.561 8.900 1.00 45.25 H new ATOM 912 N ALA A 66 5.719 3.489 1.781 1.00 43.25 N ATOM 913 CA ALA A 66 5.315 2.120 1.461 1.00 34.54 C ATOM 914 C ALA A 66 6.211 1.503 0.381 1.00 44.43 C ATOM 915 O ALA A 66 6.593 0.342 0.514 1.00 1.03 O ATOM 916 CB ALA A 66 3.849 2.082 1.035 1.00 43.03 C ATOM 0 H ALA A 66 4.984 4.181 1.635 1.00 43.25 H new ATOM 0 HA ALA A 66 5.432 1.520 2.363 1.00 34.54 H new ATOM 0 HB1 ALA A 66 3.565 1.056 0.800 1.00 43.03 H new ATOM 0 HB2 ALA A 66 3.224 2.455 1.847 1.00 43.03 H new ATOM 0 HB3 ALA A 66 3.710 2.708 0.153 1.00 43.03 H new ATOM 922 N VAL A 67 6.616 2.270 -0.635 1.00 32.22 N ATOM 923 CA VAL A 67 7.452 1.777 -1.731 1.00 21.15 C ATOM 924 C VAL A 67 8.822 1.343 -1.189 1.00 2.25 C ATOM 925 O VAL A 67 9.457 0.438 -1.735 1.00 10.31 O ATOM 926 CB VAL A 67 7.572 2.871 -2.821 1.00 31.13 C ATOM 927 CG1 VAL A 67 8.406 2.430 -4.032 1.00 65.40 C ATOM 928 CG2 VAL A 67 6.194 3.330 -3.331 1.00 25.12 C ATOM 0 H VAL A 67 6.371 3.257 -0.720 1.00 32.22 H new ATOM 0 HA VAL A 67 6.993 0.901 -2.189 1.00 21.15 H new ATOM 0 HB VAL A 67 8.082 3.697 -2.326 1.00 31.13 H new ATOM 0 HG11 VAL A 67 8.451 3.242 -4.758 1.00 65.40 H new ATOM 0 HG12 VAL A 67 9.415 2.178 -3.706 1.00 65.40 H new ATOM 0 HG13 VAL A 67 7.945 1.556 -4.493 1.00 65.40 H new ATOM 0 HG21 VAL A 67 6.325 4.097 -4.094 1.00 25.12 H new ATOM 0 HG22 VAL A 67 5.663 2.480 -3.759 1.00 25.12 H new ATOM 0 HG23 VAL A 67 5.617 3.738 -2.502 1.00 25.12 H new ATOM 938 N ARG A 68 9.279 1.942 -0.082 1.00 2.20 N ATOM 939 CA ARG A 68 10.612 1.713 0.470 1.00 34.32 C ATOM 940 C ARG A 68 10.624 0.863 1.739 1.00 10.14 C ATOM 941 O ARG A 68 11.706 0.498 2.194 1.00 65.33 O ATOM 942 CB ARG A 68 11.364 3.038 0.618 1.00 33.23 C ATOM 943 CG ARG A 68 10.726 3.943 1.665 1.00 25.34 C ATOM 944 CD ARG A 68 11.617 5.141 2.019 1.00 33.51 C ATOM 945 NE ARG A 68 11.620 5.435 3.465 1.00 74.23 N ATOM 946 CZ ARG A 68 12.266 4.734 4.407 1.00 31.31 C ATOM 947 NH1 ARG A 68 12.950 3.635 4.092 1.00 63.43 N ATOM 948 NH2 ARG A 68 12.222 5.142 5.664 1.00 33.22 N ATOM 0 H ARG A 68 8.724 2.606 0.458 1.00 2.20 H new ATOM 0 HA ARG A 68 11.154 1.102 -0.251 1.00 34.32 H new ATOM 0 HB2 ARG A 68 12.399 2.838 0.894 1.00 33.23 H new ATOM 0 HB3 ARG A 68 11.384 3.553 -0.343 1.00 33.23 H new ATOM 0 HG2 ARG A 68 9.766 4.304 1.294 1.00 25.34 H new ATOM 0 HG3 ARG A 68 10.523 3.365 2.567 1.00 25.34 H new ATOM 0 HD2 ARG A 68 12.637 4.941 1.690 1.00 33.51 H new ATOM 0 HD3 ARG A 68 11.273 6.020 1.474 1.00 33.51 H new ATOM 0 HE ARG A 68 11.082 6.244 3.775 1.00 74.23 H new ATOM 0 HH11 ARG A 68 12.987 3.317 3.123 1.00 63.43 H new ATOM 0 HH12 ARG A 68 13.437 3.111 4.819 1.00 63.43 H new ATOM 0 HH21 ARG A 68 11.700 5.983 5.909 1.00 33.22 H new ATOM 0 HH22 ARG A 68 12.710 4.616 6.388 1.00 33.22 H new ATOM 959 N LYS A 69 9.471 0.561 2.338 1.00 72.33 N ATOM 960 CA LYS A 69 9.384 -0.164 3.606 1.00 12.30 C ATOM 961 C LYS A 69 8.351 -1.281 3.588 1.00 42.13 C ATOM 962 O LYS A 69 8.220 -1.957 4.612 1.00 2.30 O ATOM 963 CB LYS A 69 9.124 0.842 4.753 1.00 1.31 C ATOM 964 CG LYS A 69 10.438 1.367 5.349 1.00 63.31 C ATOM 965 CD LYS A 69 11.031 0.330 6.311 1.00 64.43 C ATOM 966 CE LYS A 69 12.559 0.376 6.295 1.00 12.23 C ATOM 967 NZ LYS A 69 13.130 -0.838 6.903 1.00 45.12 N ATOM 0 H LYS A 69 8.562 0.816 1.952 1.00 72.33 H new ATOM 0 HA LYS A 69 10.339 -0.663 3.772 1.00 12.30 H new ATOM 0 HB2 LYS A 69 8.533 1.678 4.378 1.00 1.31 H new ATOM 0 HB3 LYS A 69 8.535 0.361 5.534 1.00 1.31 H new ATOM 0 HG2 LYS A 69 11.148 1.582 4.551 1.00 63.31 H new ATOM 0 HG3 LYS A 69 10.259 2.304 5.877 1.00 63.31 H new ATOM 0 HD2 LYS A 69 10.669 0.518 7.322 1.00 64.43 H new ATOM 0 HD3 LYS A 69 10.691 -0.667 6.031 1.00 64.43 H new ATOM 0 HE2 LYS A 69 12.913 0.474 5.269 1.00 12.23 H new ATOM 0 HE3 LYS A 69 12.906 1.256 6.837 1.00 12.23 H new ATOM 0 HZ1 LYS A 69 14.168 -0.782 6.880 1.00 45.12 H new ATOM 0 HZ2 LYS A 69 12.809 -0.916 7.889 1.00 45.12 H new ATOM 0 HZ3 LYS A 69 12.816 -1.674 6.370 1.00 45.12 H new ATOM 977 N LEU A 70 7.612 -1.490 2.498 1.00 72.31 N ATOM 978 CA LEU A 70 6.410 -2.316 2.501 1.00 24.51 C ATOM 979 C LEU A 70 6.242 -3.088 1.189 1.00 3.13 C ATOM 980 O LEU A 70 5.141 -3.554 0.909 1.00 4.14 O ATOM 981 CB LEU A 70 5.186 -1.423 2.820 1.00 64.42 C ATOM 982 CG LEU A 70 4.180 -1.978 3.841 1.00 64.44 C ATOM 983 CD1 LEU A 70 3.566 -3.342 3.496 1.00 45.12 C ATOM 984 CD2 LEU A 70 4.759 -2.060 5.252 1.00 5.33 C ATOM 0 H LEU A 70 7.833 -1.089 1.587 1.00 72.31 H new ATOM 0 HA LEU A 70 6.500 -3.076 3.277 1.00 24.51 H new ATOM 0 HB2 LEU A 70 5.550 -0.463 3.187 1.00 64.42 H new ATOM 0 HB3 LEU A 70 4.654 -1.227 1.889 1.00 64.42 H new ATOM 0 HG LEU A 70 3.377 -1.242 3.797 1.00 64.44 H new ATOM 0 HD11 LEU A 70 2.872 -3.638 4.283 1.00 45.12 H new ATOM 0 HD12 LEU A 70 3.032 -3.271 2.548 1.00 45.12 H new ATOM 0 HD13 LEU A 70 4.358 -4.087 3.412 1.00 45.12 H new ATOM 0 HD21 LEU A 70 4.006 -2.458 5.932 1.00 5.33 H new ATOM 0 HD22 LEU A 70 5.630 -2.716 5.250 1.00 5.33 H new ATOM 0 HD23 LEU A 70 5.055 -1.064 5.582 1.00 5.33 H new ATOM 995 N ASP A 71 7.275 -3.254 0.358 1.00 41.41 N ATOM 996 CA ASP A 71 7.201 -4.103 -0.830 1.00 4.23 C ATOM 997 C ASP A 71 7.680 -5.544 -0.611 1.00 52.44 C ATOM 998 O ASP A 71 8.509 -5.819 0.252 1.00 51.25 O ATOM 999 CB ASP A 71 7.894 -3.430 -2.018 1.00 62.42 C ATOM 1000 CG ASP A 71 9.299 -3.963 -2.316 1.00 25.51 C ATOM 1001 OD1 ASP A 71 9.446 -4.916 -3.113 1.00 61.14 O ATOM 1002 OD2 ASP A 71 10.266 -3.360 -1.792 1.00 14.33 O ATOM 0 H ASP A 71 8.181 -2.805 0.491 1.00 41.41 H new ATOM 0 HA ASP A 71 6.141 -4.208 -1.063 1.00 4.23 H new ATOM 0 HB2 ASP A 71 7.274 -3.559 -2.905 1.00 62.42 H new ATOM 0 HB3 ASP A 71 7.958 -2.359 -1.827 1.00 62.42 H new ATOM 1006 N ASN A 72 7.132 -6.452 -1.429 1.00 11.43 N ATOM 1007 CA ASN A 72 7.272 -7.913 -1.397 1.00 63.33 C ATOM 1008 C ASN A 72 6.956 -8.553 -0.038 1.00 53.15 C ATOM 1009 O ASN A 72 7.541 -9.568 0.357 1.00 3.42 O ATOM 1010 CB ASN A 72 8.601 -8.382 -2.001 1.00 30.31 C ATOM 1011 CG ASN A 72 8.592 -9.889 -2.260 1.00 62.43 C ATOM 1012 OD1 ASN A 72 9.466 -10.623 -1.811 1.00 10.22 O ATOM 1013 ND2 ASN A 72 7.590 -10.416 -2.951 1.00 33.55 N ATOM 0 H ASN A 72 6.527 -6.157 -2.196 1.00 11.43 H new ATOM 0 HA ASN A 72 6.486 -8.292 -2.050 1.00 63.33 H new ATOM 0 HB2 ASN A 72 8.786 -7.851 -2.935 1.00 30.31 H new ATOM 0 HB3 ASN A 72 9.419 -8.132 -1.325 1.00 30.31 H new ATOM 0 HD21 ASN A 72 7.551 -11.424 -3.105 1.00 33.55 H new ATOM 0 HD22 ASN A 72 6.858 -9.814 -3.328 1.00 33.55 H new ATOM 1019 N THR A 73 6.019 -7.970 0.691 1.00 13.11 N ATOM 1020 CA THR A 73 5.641 -8.414 2.024 1.00 13.11 C ATOM 1021 C THR A 73 4.652 -9.583 1.947 1.00 12.01 C ATOM 1022 O THR A 73 4.194 -9.956 0.859 1.00 25.32 O ATOM 1023 CB THR A 73 5.122 -7.193 2.797 1.00 64.41 C ATOM 1024 OG1 THR A 73 3.972 -6.651 2.166 1.00 74.22 O ATOM 1025 CG2 THR A 73 6.219 -6.121 2.822 1.00 12.12 C ATOM 0 H THR A 73 5.490 -7.160 0.368 1.00 13.11 H new ATOM 0 HA THR A 73 6.495 -8.813 2.571 1.00 13.11 H new ATOM 0 HB THR A 73 4.858 -7.503 3.808 1.00 64.41 H new ATOM 0 HG1 THR A 73 3.562 -5.981 2.752 1.00 74.22 H new ATOM 0 HG21 THR A 73 5.862 -5.248 3.369 1.00 12.12 H new ATOM 0 HG22 THR A 73 7.106 -6.520 3.314 1.00 12.12 H new ATOM 0 HG23 THR A 73 6.469 -5.833 1.801 1.00 12.12 H new ATOM 1033 N LYS A 74 4.338 -10.183 3.094 1.00 61.54 N ATOM 1034 CA LYS A 74 3.252 -11.142 3.258 1.00 65.21 C ATOM 1035 C LYS A 74 1.920 -10.387 3.378 1.00 43.32 C ATOM 1036 O LYS A 74 1.899 -9.154 3.485 1.00 3.20 O ATOM 1037 CB LYS A 74 3.564 -11.998 4.506 1.00 43.05 C ATOM 1038 CG LYS A 74 2.745 -13.293 4.631 1.00 23.54 C ATOM 1039 CD LYS A 74 3.087 -14.337 3.556 1.00 23.32 C ATOM 1040 CE LYS A 74 4.006 -15.429 4.113 1.00 74.54 C ATOM 1041 NZ LYS A 74 5.343 -15.383 3.497 1.00 24.40 N ATOM 0 H LYS A 74 4.849 -10.009 3.959 1.00 61.54 H new ATOM 0 HA LYS A 74 3.164 -11.805 2.397 1.00 65.21 H new ATOM 0 HB2 LYS A 74 4.623 -12.256 4.495 1.00 43.05 H new ATOM 0 HB3 LYS A 74 3.393 -11.391 5.395 1.00 43.05 H new ATOM 0 HG2 LYS A 74 2.914 -13.728 5.616 1.00 23.54 H new ATOM 0 HG3 LYS A 74 1.684 -13.051 4.568 1.00 23.54 H new ATOM 0 HD2 LYS A 74 2.169 -14.788 3.179 1.00 23.32 H new ATOM 0 HD3 LYS A 74 3.571 -13.847 2.711 1.00 23.32 H new ATOM 0 HE2 LYS A 74 4.099 -15.311 5.193 1.00 74.54 H new ATOM 0 HE3 LYS A 74 3.558 -16.407 3.937 1.00 74.54 H new ATOM 0 HZ1 LYS A 74 5.937 -16.137 3.899 1.00 24.40 H new ATOM 0 HZ2 LYS A 74 5.257 -15.521 2.470 1.00 24.40 H new ATOM 0 HZ3 LYS A 74 5.781 -14.459 3.687 1.00 24.40 H new ATOM 1051 N PHE A 75 0.809 -11.119 3.353 1.00 12.30 N ATOM 1052 CA PHE A 75 -0.526 -10.679 3.699 1.00 5.43 C ATOM 1053 C PHE A 75 -1.282 -11.824 4.370 1.00 43.22 C ATOM 1054 O PHE A 75 -1.430 -12.895 3.774 1.00 52.23 O ATOM 1055 CB PHE A 75 -1.215 -10.188 2.418 1.00 52.43 C ATOM 1056 CG PHE A 75 -2.691 -9.884 2.539 1.00 62.55 C ATOM 1057 CD1 PHE A 75 -3.617 -10.939 2.473 1.00 70.14 C ATOM 1058 CD2 PHE A 75 -3.147 -8.566 2.692 1.00 32.24 C ATOM 1059 CE1 PHE A 75 -4.993 -10.690 2.585 1.00 45.32 C ATOM 1060 CE2 PHE A 75 -4.528 -8.322 2.777 1.00 2.02 C ATOM 1061 CZ PHE A 75 -5.451 -9.374 2.740 1.00 65.31 C ATOM 0 H PHE A 75 0.826 -12.099 3.071 1.00 12.30 H new ATOM 0 HA PHE A 75 -0.502 -9.854 4.412 1.00 5.43 H new ATOM 0 HB2 PHE A 75 -0.705 -9.287 2.076 1.00 52.43 H new ATOM 0 HB3 PHE A 75 -1.081 -10.944 1.644 1.00 52.43 H new ATOM 0 HD1 PHE A 75 -3.266 -11.951 2.335 1.00 70.14 H new ATOM 0 HD2 PHE A 75 -2.444 -7.748 2.744 1.00 32.24 H new ATOM 0 HE1 PHE A 75 -5.697 -11.509 2.552 1.00 45.32 H new ATOM 0 HE2 PHE A 75 -4.883 -7.307 2.872 1.00 2.02 H new ATOM 0 HZ PHE A 75 -6.508 -9.173 2.830 1.00 65.31 H new ATOM 1070 N ARG A 76 -1.764 -11.592 5.596 1.00 52.44 N ATOM 1071 CA ARG A 76 -2.668 -12.467 6.339 1.00 24.13 C ATOM 1072 C ARG A 76 -4.042 -12.456 5.678 1.00 12.32 C ATOM 1073 O ARG A 76 -4.634 -11.383 5.558 1.00 5.31 O ATOM 1074 CB ARG A 76 -2.819 -11.981 7.792 1.00 23.32 C ATOM 1075 CG ARG A 76 -1.535 -12.018 8.635 1.00 5.41 C ATOM 1076 CD ARG A 76 -1.898 -11.578 10.057 1.00 43.15 C ATOM 1077 NE ARG A 76 -0.732 -11.254 10.898 1.00 43.11 N ATOM 1078 CZ ARG A 76 -0.647 -10.237 11.768 1.00 54.03 C ATOM 1079 NH1 ARG A 76 -1.545 -9.256 11.785 1.00 54.33 N ATOM 1080 NH2 ARG A 76 0.366 -10.189 12.622 1.00 12.32 N ATOM 0 H ARG A 76 -1.521 -10.750 6.118 1.00 52.44 H new ATOM 0 HA ARG A 76 -2.252 -13.475 6.337 1.00 24.13 H new ATOM 0 HB2 ARG A 76 -3.195 -10.958 7.778 1.00 23.32 H new ATOM 0 HB3 ARG A 76 -3.575 -12.592 8.285 1.00 23.32 H new ATOM 0 HG2 ARG A 76 -1.111 -13.022 8.642 1.00 5.41 H new ATOM 0 HG3 ARG A 76 -0.780 -11.356 8.211 1.00 5.41 H new ATOM 0 HD2 ARG A 76 -2.548 -10.705 10.002 1.00 43.15 H new ATOM 0 HD3 ARG A 76 -2.471 -12.371 10.537 1.00 43.15 H new ATOM 0 HE ARG A 76 0.085 -11.858 10.810 1.00 43.11 H new ATOM 0 HH11 ARG A 76 -2.323 -9.265 11.125 1.00 54.33 H new ATOM 0 HH12 ARG A 76 -1.456 -8.495 12.458 1.00 54.33 H new ATOM 0 HH21 ARG A 76 1.075 -10.923 12.615 1.00 12.32 H new ATOM 0 HH22 ARG A 76 0.437 -9.418 13.286 1.00 12.32 H new ATOM 1091 N SER A 77 -4.562 -13.610 5.261 1.00 23.20 N ATOM 1092 CA SER A 77 -5.950 -13.702 4.823 1.00 61.32 C ATOM 1093 C SER A 77 -6.850 -13.976 6.028 1.00 64.31 C ATOM 1094 O SER A 77 -6.363 -14.330 7.106 1.00 23.23 O ATOM 1095 CB SER A 77 -6.060 -14.830 3.785 1.00 45.34 C ATOM 1096 OG SER A 77 -5.962 -16.106 4.367 1.00 30.34 O ATOM 0 H SER A 77 -4.045 -14.488 5.218 1.00 23.20 H new ATOM 0 HA SER A 77 -6.271 -12.765 4.368 1.00 61.32 H new ATOM 0 HB2 SER A 77 -7.012 -14.745 3.260 1.00 45.34 H new ATOM 0 HB3 SER A 77 -5.273 -14.712 3.040 1.00 45.34 H new ATOM 0 HG SER A 77 -5.142 -16.160 4.900 1.00 30.34 H new ATOM 1101 N HIS A 78 -8.165 -13.940 5.805 1.00 45.23 N ATOM 1102 CA HIS A 78 -9.124 -14.483 6.762 1.00 32.31 C ATOM 1103 C HIS A 78 -9.121 -16.023 6.768 1.00 31.34 C ATOM 1104 O HIS A 78 -9.727 -16.640 7.638 1.00 32.52 O ATOM 1105 CB HIS A 78 -10.528 -13.946 6.442 1.00 23.40 C ATOM 1106 CG HIS A 78 -11.362 -13.808 7.687 1.00 3.31 C ATOM 1107 ND1 HIS A 78 -12.051 -14.809 8.328 1.00 63.12 N ATOM 1108 CD2 HIS A 78 -11.455 -12.683 8.455 1.00 71.25 C ATOM 1109 CE1 HIS A 78 -12.537 -14.300 9.471 1.00 63.14 C ATOM 1110 NE2 HIS A 78 -12.177 -13.008 9.613 1.00 13.34 N ATOM 0 H HIS A 78 -8.588 -13.539 4.968 1.00 45.23 H new ATOM 0 HA HIS A 78 -8.829 -14.160 7.760 1.00 32.31 H new ATOM 0 HB2 HIS A 78 -10.445 -12.977 5.949 1.00 23.40 H new ATOM 0 HB3 HIS A 78 -11.025 -14.618 5.742 1.00 23.40 H new ATOM 0 HD2 HIS A 78 -11.045 -11.714 8.213 1.00 71.25 H new ATOM 0 HE1 HIS A 78 -13.136 -14.851 10.181 1.00 63.14 H new ATOM 0 HE2 HIS A 78 -12.386 -12.394 10.400 1.00 13.34 H new ATOM 1117 N GLU A 79 -8.445 -16.667 5.817 1.00 12.21 N ATOM 1118 CA GLU A 79 -8.589 -18.080 5.483 1.00 70.23 C ATOM 1119 C GLU A 79 -7.482 -18.943 6.078 1.00 65.51 C ATOM 1120 O GLU A 79 -7.191 -20.032 5.579 1.00 32.53 O ATOM 1121 CB GLU A 79 -8.771 -18.201 3.960 1.00 24.30 C ATOM 1122 CG GLU A 79 -10.230 -18.553 3.641 1.00 74.30 C ATOM 1123 CD GLU A 79 -10.431 -20.066 3.662 1.00 21.14 C ATOM 1124 OE1 GLU A 79 -10.552 -20.659 4.754 1.00 50.31 O ATOM 1125 OE2 GLU A 79 -10.507 -20.661 2.558 1.00 4.15 O ATOM 0 H GLU A 79 -7.753 -16.196 5.234 1.00 12.21 H new ATOM 0 HA GLU A 79 -9.483 -18.490 5.952 1.00 70.23 H new ATOM 0 HB2 GLU A 79 -8.499 -17.263 3.476 1.00 24.30 H new ATOM 0 HB3 GLU A 79 -8.106 -18.969 3.564 1.00 24.30 H new ATOM 0 HG2 GLU A 79 -10.891 -18.082 4.368 1.00 74.30 H new ATOM 0 HG3 GLU A 79 -10.500 -18.158 2.662 1.00 74.30 H new ATOM 1130 N GLY A 80 -6.851 -18.465 7.152 1.00 72.54 N ATOM 1131 CA GLY A 80 -5.812 -19.196 7.860 1.00 72.32 C ATOM 1132 C GLY A 80 -4.534 -19.352 7.057 1.00 12.23 C ATOM 1133 O GLY A 80 -3.582 -19.979 7.531 1.00 65.44 O ATOM 0 H GLY A 80 -7.053 -17.550 7.555 1.00 72.54 H new ATOM 0 HA2 GLY A 80 -5.586 -18.680 8.793 1.00 72.32 H new ATOM 0 HA3 GLY A 80 -6.189 -20.184 8.125 1.00 72.32 H new ATOM 1137 N GLU A 81 -4.478 -18.743 5.878 1.00 12.24 N ATOM 1138 CA GLU A 81 -3.365 -18.794 4.968 1.00 50.23 C ATOM 1139 C GLU A 81 -2.850 -17.386 4.749 1.00 5.02 C ATOM 1140 O GLU A 81 -3.518 -16.401 5.069 1.00 14.22 O ATOM 1141 CB GLU A 81 -3.774 -19.487 3.659 1.00 30.33 C ATOM 1142 CG GLU A 81 -4.915 -18.773 2.898 1.00 52.35 C ATOM 1143 CD GLU A 81 -5.325 -19.490 1.603 1.00 64.12 C ATOM 1144 OE1 GLU A 81 -4.422 -19.981 0.878 1.00 12.15 O ATOM 1145 OE2 GLU A 81 -6.536 -19.591 1.288 1.00 4.43 O ATOM 0 H GLU A 81 -5.249 -18.177 5.524 1.00 12.24 H new ATOM 0 HA GLU A 81 -2.555 -19.389 5.389 1.00 50.23 H new ATOM 0 HB2 GLU A 81 -2.903 -19.553 3.008 1.00 30.33 H new ATOM 0 HB3 GLU A 81 -4.083 -20.508 3.882 1.00 30.33 H new ATOM 0 HG2 GLU A 81 -5.784 -18.694 3.551 1.00 52.35 H new ATOM 0 HG3 GLU A 81 -4.602 -17.757 2.659 1.00 52.35 H new ATOM 1150 N THR A 82 -1.663 -17.286 4.176 1.00 51.02 N ATOM 1151 CA THR A 82 -1.044 -16.003 3.903 1.00 31.53 C ATOM 1152 C THR A 82 -0.363 -16.129 2.541 1.00 2.30 C ATOM 1153 O THR A 82 0.174 -17.195 2.203 1.00 30.10 O ATOM 1154 CB THR A 82 -0.137 -15.542 5.074 1.00 43.05 C ATOM 1155 OG1 THR A 82 1.117 -16.194 5.057 1.00 5.01 O ATOM 1156 CG2 THR A 82 -0.709 -15.845 6.468 1.00 12.21 C ATOM 0 H THR A 82 -1.104 -18.089 3.888 1.00 51.02 H new ATOM 0 HA THR A 82 -1.772 -15.195 3.841 1.00 31.53 H new ATOM 0 HB THR A 82 -0.059 -14.466 4.916 1.00 43.05 H new ATOM 0 HG1 THR A 82 1.661 -15.877 5.808 1.00 5.01 H new ATOM 0 HG21 THR A 82 -0.015 -15.492 7.231 1.00 12.21 H new ATOM 0 HG22 THR A 82 -1.667 -15.339 6.586 1.00 12.21 H new ATOM 0 HG23 THR A 82 -0.851 -16.920 6.577 1.00 12.21 H new ATOM 1164 N ALA A 83 -0.419 -15.064 1.750 1.00 24.32 N ATOM 1165 CA ALA A 83 0.139 -14.966 0.409 1.00 45.10 C ATOM 1166 C ALA A 83 1.090 -13.763 0.395 1.00 2.24 C ATOM 1167 O ALA A 83 1.130 -13.015 1.375 1.00 5.42 O ATOM 1168 CB ALA A 83 -1.016 -14.905 -0.597 1.00 53.41 C ATOM 0 H ALA A 83 -0.879 -14.202 2.043 1.00 24.32 H new ATOM 0 HA ALA A 83 0.731 -15.833 0.116 1.00 45.10 H new ATOM 0 HB1 ALA A 83 -0.615 -14.831 -1.608 1.00 53.41 H new ATOM 0 HB2 ALA A 83 -1.621 -15.808 -0.512 1.00 53.41 H new ATOM 0 HB3 ALA A 83 -1.635 -14.032 -0.388 1.00 53.41 H new ATOM 1174 N TYR A 84 1.903 -13.575 -0.649 1.00 23.25 N ATOM 1175 CA TYR A 84 2.739 -12.384 -0.748 1.00 61.44 C ATOM 1176 C TYR A 84 2.001 -11.316 -1.553 1.00 32.55 C ATOM 1177 O TYR A 84 1.118 -11.626 -2.359 1.00 33.34 O ATOM 1178 CB TYR A 84 4.124 -12.706 -1.328 1.00 45.10 C ATOM 1179 CG TYR A 84 4.178 -12.792 -2.838 1.00 53.34 C ATOM 1180 CD1 TYR A 84 4.337 -11.618 -3.599 1.00 43.40 C ATOM 1181 CD2 TYR A 84 3.975 -14.022 -3.483 1.00 63.30 C ATOM 1182 CE1 TYR A 84 4.166 -11.649 -4.990 1.00 34.12 C ATOM 1183 CE2 TYR A 84 3.811 -14.067 -4.875 1.00 70.42 C ATOM 1184 CZ TYR A 84 3.856 -12.871 -5.625 1.00 71.21 C ATOM 1185 OH TYR A 84 3.569 -12.884 -6.952 1.00 61.33 O ATOM 0 H TYR A 84 1.997 -14.227 -1.428 1.00 23.25 H new ATOM 0 HA TYR A 84 2.924 -11.993 0.253 1.00 61.44 H new ATOM 0 HB2 TYR A 84 4.827 -11.942 -0.997 1.00 45.10 H new ATOM 0 HB3 TYR A 84 4.464 -13.654 -0.912 1.00 45.10 H new ATOM 0 HD1 TYR A 84 4.592 -10.690 -3.109 1.00 43.40 H new ATOM 0 HD2 TYR A 84 3.945 -14.935 -2.907 1.00 63.30 H new ATOM 0 HE1 TYR A 84 4.271 -10.745 -5.571 1.00 34.12 H new ATOM 0 HE2 TYR A 84 3.651 -15.013 -5.372 1.00 70.42 H new ATOM 0 HH TYR A 84 3.379 -13.802 -7.237 1.00 61.33 H new ATOM 1194 N ILE A 85 2.380 -10.052 -1.376 1.00 5.01 N ATOM 1195 CA ILE A 85 1.879 -8.941 -2.170 1.00 2.24 C ATOM 1196 C ILE A 85 3.034 -8.139 -2.762 1.00 74.50 C ATOM 1197 O ILE A 85 4.200 -8.327 -2.410 1.00 11.05 O ATOM 1198 CB ILE A 85 0.898 -8.065 -1.360 1.00 10.03 C ATOM 1199 CG1 ILE A 85 1.479 -7.550 -0.030 1.00 51.21 C ATOM 1200 CG2 ILE A 85 -0.419 -8.801 -1.089 1.00 34.34 C ATOM 1201 CD1 ILE A 85 0.758 -6.285 0.453 1.00 12.14 C ATOM 0 H ILE A 85 3.055 -9.770 -0.665 1.00 5.01 H new ATOM 0 HA ILE A 85 1.308 -9.344 -3.006 1.00 2.24 H new ATOM 0 HB ILE A 85 0.711 -7.195 -1.990 1.00 10.03 H new ATOM 0 HG12 ILE A 85 1.396 -8.328 0.729 1.00 51.21 H new ATOM 0 HG13 ILE A 85 2.541 -7.338 -0.155 1.00 51.21 H new ATOM 0 HG21 ILE A 85 -1.086 -8.155 -0.517 1.00 34.34 H new ATOM 0 HG22 ILE A 85 -0.891 -9.062 -2.036 1.00 34.34 H new ATOM 0 HG23 ILE A 85 -0.218 -9.709 -0.521 1.00 34.34 H new ATOM 0 HD11 ILE A 85 1.197 -5.953 1.394 1.00 12.14 H new ATOM 0 HD12 ILE A 85 0.863 -5.498 -0.294 1.00 12.14 H new ATOM 0 HD13 ILE A 85 -0.299 -6.504 0.603 1.00 12.14 H new ATOM 1212 N ARG A 86 2.713 -7.238 -3.690 1.00 12.24 N ATOM 1213 CA ARG A 86 3.583 -6.151 -4.120 1.00 24.24 C ATOM 1214 C ARG A 86 2.727 -4.897 -4.030 1.00 22.14 C ATOM 1215 O ARG A 86 1.684 -4.843 -4.680 1.00 24.44 O ATOM 1216 CB ARG A 86 4.078 -6.356 -5.564 1.00 2.04 C ATOM 1217 CG ARG A 86 4.881 -7.640 -5.836 1.00 71.41 C ATOM 1218 CD ARG A 86 6.398 -7.423 -5.903 1.00 43.34 C ATOM 1219 NE ARG A 86 7.078 -8.661 -6.333 1.00 32.11 N ATOM 1220 CZ ARG A 86 8.171 -8.759 -7.104 1.00 24.23 C ATOM 1221 NH1 ARG A 86 8.782 -7.676 -7.582 1.00 24.35 N ATOM 1222 NH2 ARG A 86 8.628 -9.967 -7.431 1.00 4.22 N ATOM 0 H ARG A 86 1.816 -7.247 -4.175 1.00 12.24 H new ATOM 0 HA ARG A 86 4.477 -6.093 -3.498 1.00 24.24 H new ATOM 0 HB2 ARG A 86 3.212 -6.348 -6.226 1.00 2.04 H new ATOM 0 HB3 ARG A 86 4.697 -5.502 -5.838 1.00 2.04 H new ATOM 0 HG2 ARG A 86 4.662 -8.366 -5.053 1.00 71.41 H new ATOM 0 HG3 ARG A 86 4.544 -8.075 -6.777 1.00 71.41 H new ATOM 0 HD2 ARG A 86 6.626 -6.615 -6.599 1.00 43.34 H new ATOM 0 HD3 ARG A 86 6.771 -7.116 -4.926 1.00 43.34 H new ATOM 0 HE ARG A 86 6.672 -9.538 -6.008 1.00 32.11 H new ATOM 0 HH11 ARG A 86 8.420 -6.748 -7.363 1.00 24.35 H new ATOM 0 HH12 ARG A 86 9.612 -7.775 -8.166 1.00 24.35 H new ATOM 0 HH21 ARG A 86 8.148 -10.802 -7.096 1.00 4.22 H new ATOM 0 HH22 ARG A 86 9.458 -10.057 -8.017 1.00 4.22 H new ATOM 1233 N VAL A 87 3.135 -3.920 -3.226 1.00 25.13 N ATOM 1234 CA VAL A 87 2.628 -2.556 -3.323 1.00 41.20 C ATOM 1235 C VAL A 87 3.129 -1.968 -4.652 1.00 25.22 C ATOM 1236 O VAL A 87 4.240 -2.290 -5.091 1.00 74.43 O ATOM 1237 CB VAL A 87 3.145 -1.754 -2.104 1.00 54.22 C ATOM 1238 CG1 VAL A 87 2.764 -0.266 -2.169 1.00 61.53 C ATOM 1239 CG2 VAL A 87 2.621 -2.338 -0.780 1.00 71.20 C ATOM 0 H VAL A 87 3.827 -4.052 -2.488 1.00 25.13 H new ATOM 0 HA VAL A 87 1.539 -2.519 -3.312 1.00 41.20 H new ATOM 0 HB VAL A 87 4.231 -1.837 -2.140 1.00 54.22 H new ATOM 0 HG11 VAL A 87 3.152 0.248 -1.289 1.00 61.53 H new ATOM 0 HG12 VAL A 87 3.191 0.180 -3.067 1.00 61.53 H new ATOM 0 HG13 VAL A 87 1.679 -0.169 -2.196 1.00 61.53 H new ATOM 0 HG21 VAL A 87 3.004 -1.750 0.054 1.00 71.20 H new ATOM 0 HG22 VAL A 87 1.531 -2.308 -0.775 1.00 71.20 H new ATOM 0 HG23 VAL A 87 2.956 -3.370 -0.680 1.00 71.20 H new ATOM 1249 N LYS A 88 2.370 -1.063 -5.269 1.00 53.01 N ATOM 1250 CA LYS A 88 2.884 -0.082 -6.218 1.00 54.11 C ATOM 1251 C LYS A 88 2.128 1.227 -6.070 1.00 64.10 C ATOM 1252 O LYS A 88 1.049 1.253 -5.488 1.00 11.43 O ATOM 1253 CB LYS A 88 2.795 -0.576 -7.665 1.00 71.32 C ATOM 1254 CG LYS A 88 1.372 -0.942 -8.126 1.00 14.35 C ATOM 1255 CD LYS A 88 1.295 -1.078 -9.651 1.00 50.31 C ATOM 1256 CE LYS A 88 2.159 -2.247 -10.134 1.00 34.25 C ATOM 1257 NZ LYS A 88 2.499 -2.129 -11.564 1.00 24.24 N ATOM 0 H LYS A 88 1.364 -0.992 -5.119 1.00 53.01 H new ATOM 0 HA LYS A 88 3.939 0.073 -5.990 1.00 54.11 H new ATOM 0 HB2 LYS A 88 3.190 0.197 -8.325 1.00 71.32 H new ATOM 0 HB3 LYS A 88 3.436 -1.450 -7.778 1.00 71.32 H new ATOM 0 HG2 LYS A 88 1.067 -1.879 -7.660 1.00 14.35 H new ATOM 0 HG3 LYS A 88 0.672 -0.177 -7.792 1.00 14.35 H new ATOM 0 HD2 LYS A 88 0.260 -1.234 -9.955 1.00 50.31 H new ATOM 0 HD3 LYS A 88 1.630 -0.153 -10.121 1.00 50.31 H new ATOM 0 HE2 LYS A 88 3.076 -2.288 -9.546 1.00 34.25 H new ATOM 0 HE3 LYS A 88 1.629 -3.184 -9.964 1.00 34.25 H new ATOM 0 HZ1 LYS A 88 3.084 -2.940 -11.850 1.00 24.24 H new ATOM 0 HZ2 LYS A 88 1.626 -2.116 -12.129 1.00 24.24 H new ATOM 0 HZ3 LYS A 88 3.027 -1.248 -11.724 1.00 24.24 H new ATOM 1267 N VAL A 89 2.665 2.291 -6.649 1.00 3.25 N ATOM 1268 CA VAL A 89 1.950 3.531 -6.848 1.00 14.35 C ATOM 1269 C VAL A 89 0.947 3.285 -7.980 1.00 50.12 C ATOM 1270 O VAL A 89 1.175 2.464 -8.876 1.00 43.24 O ATOM 1271 CB VAL A 89 2.951 4.672 -7.149 1.00 43.44 C ATOM 1272 CG1 VAL A 89 2.262 6.037 -7.037 1.00 13.15 C ATOM 1273 CG2 VAL A 89 4.145 4.672 -6.174 1.00 52.11 C ATOM 0 H VAL A 89 3.624 2.312 -6.997 1.00 3.25 H new ATOM 0 HA VAL A 89 1.405 3.846 -5.958 1.00 14.35 H new ATOM 0 HB VAL A 89 3.313 4.500 -8.163 1.00 43.44 H new ATOM 0 HG11 VAL A 89 2.982 6.827 -7.252 1.00 13.15 H new ATOM 0 HG12 VAL A 89 1.441 6.090 -7.752 1.00 13.15 H new ATOM 0 HG13 VAL A 89 1.873 6.166 -6.027 1.00 13.15 H new ATOM 0 HG21 VAL A 89 4.820 5.490 -6.425 1.00 52.11 H new ATOM 0 HG22 VAL A 89 3.782 4.801 -5.154 1.00 52.11 H new ATOM 0 HG23 VAL A 89 4.679 3.725 -6.252 1.00 52.11 H new ATOM 1283 N ASP A 90 -0.170 3.998 -7.917 1.00 3.02 N ATOM 1284 CA ASP A 90 -1.139 4.125 -9.001 1.00 3.22 C ATOM 1285 C ASP A 90 -0.577 5.081 -10.036 1.00 72.20 C ATOM 1286 O ASP A 90 -0.661 6.312 -9.833 1.00 25.44 O ATOM 1287 CB ASP A 90 -2.485 4.623 -8.470 1.00 61.22 C ATOM 1288 CG ASP A 90 -3.471 4.877 -9.610 1.00 31.53 C ATOM 1289 OD1 ASP A 90 -3.557 4.045 -10.540 1.00 72.54 O ATOM 1290 OD2 ASP A 90 -4.226 5.877 -9.539 1.00 22.31 O ATOM 0 H ASP A 90 -0.436 4.522 -7.083 1.00 3.02 H new ATOM 0 HA ASP A 90 -1.313 3.151 -9.458 1.00 3.22 H new ATOM 0 HB2 ASP A 90 -2.902 3.887 -7.783 1.00 61.22 H new ATOM 0 HB3 ASP A 90 -2.337 5.542 -7.902 1.00 61.22 H new