USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 44 SER OG : rot -38:sc= 0.749 USER MOD Set 1.2: A 46 THR OG1 : rot 85:sc= 0.675 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 1.14 (180deg=1.14) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0.317 K(o=0.32,f=-2.9!) USER MOD Single : A 43 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.029) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 52:sc= 0.52 USER MOD Single : A 52 SER OG : rot 39:sc= 0.439 USER MOD Single : A 55 THR OG1 : rot 3:sc= 2.36 USER MOD Single : A 59 THR OG1 : rot 88:sc= 0.65 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -128:sc= -0.161 (180deg=-0.998!) USER MOD Single : A 64 HIS : no HE2:sc= 1.06 K(o=1.1,f=-6!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 65.457 -8.613 -5.085 1.00 0.00 N ATOM 164 CA SER A 11 64.149 -8.108 -4.676 1.00 0.00 C ATOM 165 C SER A 11 64.077 -6.592 -4.856 1.00 0.00 C ATOM 166 O SER A 11 63.050 -6.049 -5.264 1.00 0.00 O ATOM 167 CB SER A 11 63.872 -8.487 -3.218 1.00 0.00 C ATOM 168 OG SER A 11 62.576 -8.077 -2.812 1.00 0.00 O ATOM 0 HA SER A 11 63.387 -8.563 -5.309 1.00 0.00 H new ATOM 0 HB2 SER A 11 63.968 -9.566 -3.097 1.00 0.00 H new ATOM 0 HB3 SER A 11 64.620 -8.026 -2.573 1.00 0.00 H new ATOM 0 HG SER A 11 62.429 -8.334 -1.878 1.00 0.00 H new ATOM 174 N TYR A 12 65.175 -5.913 -4.554 1.00 0.00 N ATOM 175 CA TYR A 12 65.257 -4.476 -4.756 1.00 0.00 C ATOM 176 C TYR A 12 66.315 -4.148 -5.808 1.00 0.00 C ATOM 177 O TYR A 12 67.394 -4.748 -5.817 1.00 0.00 O ATOM 178 CB TYR A 12 65.561 -3.764 -3.436 1.00 0.00 C ATOM 179 CG TYR A 12 64.441 -3.882 -2.422 1.00 0.00 C ATOM 180 CD1 TYR A 12 63.227 -3.240 -2.630 1.00 0.00 C ATOM 181 CD2 TYR A 12 64.593 -4.635 -1.264 1.00 0.00 C ATOM 182 CE1 TYR A 12 62.196 -3.343 -1.715 1.00 0.00 C ATOM 183 CE2 TYR A 12 63.565 -4.742 -0.343 1.00 0.00 C ATOM 184 CZ TYR A 12 62.368 -4.095 -0.574 1.00 0.00 C ATOM 185 OH TYR A 12 61.342 -4.199 0.340 1.00 0.00 O ATOM 0 H TYR A 12 66.020 -6.335 -4.169 1.00 0.00 H new ATOM 0 HA TYR A 12 64.293 -4.119 -5.118 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.474 -4.179 -3.009 1.00 0.00 H new ATOM 0 HB3 TYR A 12 65.752 -2.710 -3.635 1.00 0.00 H new ATOM 0 HD1 TYR A 12 63.086 -2.649 -3.523 1.00 0.00 H new ATOM 0 HD2 TYR A 12 65.527 -5.144 -1.080 1.00 0.00 H new ATOM 0 HE1 TYR A 12 61.259 -2.836 -1.894 1.00 0.00 H new ATOM 0 HE2 TYR A 12 63.699 -5.330 0.553 1.00 0.00 H new ATOM 0 HH TYR A 12 61.626 -4.766 1.087 1.00 0.00 H new ATOM 195 N PRO A 13 66.019 -3.203 -6.718 1.00 0.00 N ATOM 196 CA PRO A 13 66.920 -2.847 -7.817 1.00 0.00 C ATOM 197 C PRO A 13 68.120 -2.019 -7.358 1.00 0.00 C ATOM 198 O PRO A 13 68.233 -1.651 -6.187 1.00 0.00 O ATOM 199 CB PRO A 13 66.043 -2.018 -8.768 1.00 0.00 C ATOM 200 CG PRO A 13 64.655 -2.075 -8.214 1.00 0.00 C ATOM 201 CD PRO A 13 64.791 -2.399 -6.755 1.00 0.00 C ATOM 0 HA PRO A 13 67.346 -3.739 -8.276 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.397 -0.989 -8.826 1.00 0.00 H new ATOM 0 HB3 PRO A 13 66.075 -2.423 -9.779 1.00 0.00 H new ATOM 0 HG2 PRO A 13 64.142 -1.123 -8.354 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.064 -2.834 -8.726 1.00 0.00 H new ATOM 0 HD2 PRO A 13 64.877 -1.499 -6.146 1.00 0.00 H new ATOM 0 HD3 PRO A 13 63.931 -2.955 -6.381 1.00 0.00 H new ATOM 209 N VAL A 14 69.016 -1.732 -8.294 1.00 0.00 N ATOM 210 CA VAL A 14 70.191 -0.925 -8.011 1.00 0.00 C ATOM 211 C VAL A 14 69.847 0.554 -8.142 1.00 0.00 C ATOM 212 O VAL A 14 69.205 0.969 -9.111 1.00 0.00 O ATOM 213 CB VAL A 14 71.355 -1.270 -8.967 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.579 -0.417 -8.666 1.00 0.00 C ATOM 215 CG2 VAL A 14 71.701 -2.749 -8.868 1.00 0.00 C ATOM 0 H VAL A 14 68.948 -2.050 -9.261 1.00 0.00 H new ATOM 0 HA VAL A 14 70.509 -1.142 -6.992 1.00 0.00 H new ATOM 0 HB VAL A 14 71.033 -1.053 -9.986 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.383 -0.680 -9.353 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.327 0.636 -8.788 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.904 -0.596 -7.641 1.00 0.00 H new ATOM 0 HG21 VAL A 14 72.523 -2.977 -9.547 1.00 0.00 H new ATOM 0 HG22 VAL A 14 71.999 -2.985 -7.846 1.00 0.00 H new ATOM 0 HG23 VAL A 14 70.830 -3.345 -9.139 1.00 0.00 H new ATOM 225 N GLY A 15 70.263 1.344 -7.166 1.00 0.00 N ATOM 226 CA GLY A 15 69.980 2.761 -7.193 1.00 0.00 C ATOM 227 C GLY A 15 68.787 3.123 -6.336 1.00 0.00 C ATOM 228 O GLY A 15 68.305 4.255 -6.374 1.00 0.00 O ATOM 0 H GLY A 15 70.793 1.028 -6.354 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.855 3.311 -6.846 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.795 3.073 -8.221 1.00 0.00 H new ATOM 232 N LEU A 16 68.309 2.163 -5.560 1.00 0.00 N ATOM 233 CA LEU A 16 67.176 2.394 -4.683 1.00 0.00 C ATOM 234 C LEU A 16 67.645 2.947 -3.345 1.00 0.00 C ATOM 235 O LEU A 16 68.601 2.441 -2.755 1.00 0.00 O ATOM 236 CB LEU A 16 66.393 1.097 -4.465 1.00 0.00 C ATOM 237 CG LEU A 16 65.130 1.240 -3.612 1.00 0.00 C ATOM 238 CD1 LEU A 16 64.129 2.163 -4.285 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.507 -0.118 -3.361 1.00 0.00 C ATOM 0 H LEU A 16 68.689 1.217 -5.521 1.00 0.00 H new ATOM 0 HA LEU A 16 66.520 3.124 -5.157 1.00 0.00 H new ATOM 0 HB2 LEU A 16 66.113 0.692 -5.437 1.00 0.00 H new ATOM 0 HB3 LEU A 16 67.051 0.368 -3.993 1.00 0.00 H new ATOM 0 HG LEU A 16 65.411 1.678 -2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 16 63.239 2.251 -3.662 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.576 3.148 -4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.853 1.754 -5.257 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.610 -0.000 -2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 16 64.242 -0.578 -4.313 1.00 0.00 H new ATOM 0 HD23 LEU A 16 65.220 -0.754 -2.836 1.00 0.00 H new ATOM 251 N ALA A 17 66.976 3.990 -2.877 1.00 0.00 N ATOM 252 CA ALA A 17 67.307 4.597 -1.598 1.00 0.00 C ATOM 253 C ALA A 17 66.629 3.843 -0.465 1.00 0.00 C ATOM 254 O ALA A 17 65.432 3.553 -0.529 1.00 0.00 O ATOM 255 CB ALA A 17 66.901 6.062 -1.580 1.00 0.00 C ATOM 0 H ALA A 17 66.199 4.434 -3.366 1.00 0.00 H new ATOM 0 HA ALA A 17 68.386 4.539 -1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 17 67.157 6.499 -0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 17 67.428 6.595 -2.371 1.00 0.00 H new ATOM 0 HB3 ALA A 17 65.826 6.144 -1.742 1.00 0.00 H new ATOM 261 N VAL A 18 67.393 3.524 0.566 1.00 0.00 N ATOM 262 CA VAL A 18 66.884 2.765 1.699 1.00 0.00 C ATOM 263 C VAL A 18 67.454 3.310 3.002 1.00 0.00 C ATOM 264 O VAL A 18 68.578 3.808 3.033 1.00 0.00 O ATOM 265 CB VAL A 18 67.241 1.259 1.591 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.565 0.614 0.390 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.748 1.063 1.513 1.00 0.00 C ATOM 0 H VAL A 18 68.377 3.781 0.643 1.00 0.00 H new ATOM 0 HA VAL A 18 65.799 2.869 1.690 1.00 0.00 H new ATOM 0 HB VAL A 18 66.871 0.770 2.492 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.836 -0.441 0.343 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.483 0.707 0.488 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.891 1.113 -0.523 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.973 -0.001 1.438 1.00 0.00 H new ATOM 0 HG22 VAL A 18 69.137 1.579 0.635 1.00 0.00 H new ATOM 0 HG23 VAL A 18 69.215 1.470 2.410 1.00 0.00 H new ATOM 277 N GLU A 19 66.676 3.241 4.065 1.00 0.00 N ATOM 278 CA GLU A 19 67.183 3.577 5.382 1.00 0.00 C ATOM 279 C GLU A 19 67.454 2.308 6.166 1.00 0.00 C ATOM 280 O GLU A 19 66.732 1.316 6.028 1.00 0.00 O ATOM 281 CB GLU A 19 66.215 4.476 6.153 1.00 0.00 C ATOM 282 CG GLU A 19 66.083 5.866 5.559 1.00 0.00 C ATOM 283 CD GLU A 19 65.392 6.850 6.483 1.00 0.00 C ATOM 284 OE1 GLU A 19 64.150 6.950 6.438 1.00 0.00 O ATOM 285 OE2 GLU A 19 66.094 7.554 7.242 1.00 0.00 O ATOM 0 H GLU A 19 65.696 2.957 4.044 1.00 0.00 H new ATOM 0 HA GLU A 19 68.112 4.133 5.251 1.00 0.00 H new ATOM 0 HB2 GLU A 19 65.233 4.004 6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 19 66.553 4.561 7.186 1.00 0.00 H new ATOM 0 HG2 GLU A 19 67.075 6.244 5.313 1.00 0.00 H new ATOM 0 HG3 GLU A 19 65.526 5.803 4.624 1.00 0.00 H new ATOM 292 N ILE A 20 68.504 2.335 6.966 1.00 0.00 N ATOM 293 CA ILE A 20 68.880 1.185 7.769 1.00 0.00 C ATOM 294 C ILE A 20 68.047 1.143 9.039 1.00 0.00 C ATOM 295 O ILE A 20 67.980 2.119 9.782 1.00 0.00 O ATOM 296 CB ILE A 20 70.384 1.196 8.148 1.00 0.00 C ATOM 297 CG1 ILE A 20 71.273 0.983 6.913 1.00 0.00 C ATOM 298 CG2 ILE A 20 70.680 0.129 9.199 1.00 0.00 C ATOM 299 CD1 ILE A 20 71.360 2.182 5.989 1.00 0.00 C ATOM 0 H ILE A 20 69.114 3.145 7.077 1.00 0.00 H new ATOM 0 HA ILE A 20 68.693 0.298 7.163 1.00 0.00 H new ATOM 0 HB ILE A 20 70.613 2.176 8.566 1.00 0.00 H new ATOM 0 HG12 ILE A 20 72.278 0.722 7.245 1.00 0.00 H new ATOM 0 HG13 ILE A 20 70.892 0.132 6.349 1.00 0.00 H new ATOM 0 HG21 ILE A 20 71.740 0.152 9.452 1.00 0.00 H new ATOM 0 HG22 ILE A 20 70.089 0.325 10.093 1.00 0.00 H new ATOM 0 HG23 ILE A 20 70.423 -0.853 8.803 1.00 0.00 H new ATOM 0 HD11 ILE A 20 72.007 1.944 5.145 1.00 0.00 H new ATOM 0 HD12 ILE A 20 70.364 2.433 5.624 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.772 3.032 6.534 1.00 0.00 H new ATOM 499 N ARG A 34 69.792 5.364 9.669 1.00 0.00 N ATOM 500 CA ARG A 34 70.615 6.197 8.818 1.00 0.00 C ATOM 501 C ARG A 34 70.203 5.980 7.371 1.00 0.00 C ATOM 502 O ARG A 34 69.646 4.933 7.036 1.00 0.00 O ATOM 503 CB ARG A 34 72.077 5.815 9.039 1.00 0.00 C ATOM 504 CG ARG A 34 73.061 6.953 8.868 1.00 0.00 C ATOM 505 CD ARG A 34 74.421 6.562 9.417 1.00 0.00 C ATOM 506 NE ARG A 34 75.385 7.654 9.330 1.00 0.00 N ATOM 507 CZ ARG A 34 76.335 7.885 10.235 1.00 0.00 C ATOM 508 NH1 ARG A 34 76.503 7.055 11.259 1.00 0.00 N ATOM 509 NH2 ARG A 34 77.138 8.930 10.098 1.00 0.00 N ATOM 0 HA ARG A 34 70.487 7.253 9.057 1.00 0.00 H new ATOM 0 HB2 ARG A 34 72.184 5.408 10.045 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.339 5.018 8.343 1.00 0.00 H new ATOM 0 HG2 ARG A 34 73.148 7.212 7.813 1.00 0.00 H new ATOM 0 HG3 ARG A 34 72.694 7.840 9.384 1.00 0.00 H new ATOM 0 HD2 ARG A 34 74.316 6.254 10.457 1.00 0.00 H new ATOM 0 HD3 ARG A 34 74.799 5.701 8.866 1.00 0.00 H new ATOM 0 HE ARG A 34 75.328 8.279 8.526 1.00 0.00 H new ATOM 0 HH11 ARG A 34 75.903 6.236 11.355 1.00 0.00 H new ATOM 0 HH12 ARG A 34 77.232 7.237 11.949 1.00 0.00 H new ATOM 0 HH21 ARG A 34 77.028 9.556 9.300 1.00 0.00 H new ATOM 0 HH22 ARG A 34 77.866 9.108 10.790 1.00 0.00 H new ATOM 523 N LYS A 35 70.467 6.951 6.514 1.00 0.00 N ATOM 524 CA LYS A 35 69.996 6.882 5.139 1.00 0.00 C ATOM 525 C LYS A 35 71.096 6.365 4.224 1.00 0.00 C ATOM 526 O LYS A 35 72.276 6.636 4.448 1.00 0.00 O ATOM 527 CB LYS A 35 69.515 8.257 4.673 1.00 0.00 C ATOM 528 CG LYS A 35 68.509 8.887 5.620 1.00 0.00 C ATOM 529 CD LYS A 35 67.977 10.204 5.083 1.00 0.00 C ATOM 530 CE LYS A 35 67.138 10.935 6.121 1.00 0.00 C ATOM 531 NZ LYS A 35 65.969 10.136 6.578 1.00 0.00 N ATOM 0 H LYS A 35 71.000 7.790 6.742 1.00 0.00 H new ATOM 0 HA LYS A 35 69.157 6.187 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 35 70.374 8.920 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 35 69.065 8.163 3.685 1.00 0.00 H new ATOM 0 HG2 LYS A 35 67.680 8.198 5.780 1.00 0.00 H new ATOM 0 HG3 LYS A 35 68.977 9.053 6.590 1.00 0.00 H new ATOM 0 HD2 LYS A 35 68.811 10.836 4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 35 67.375 10.018 4.193 1.00 0.00 H new ATOM 0 HE2 LYS A 35 67.763 11.182 6.979 1.00 0.00 H new ATOM 0 HE3 LYS A 35 66.787 11.878 5.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 65.432 10.679 7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 65.356 9.922 5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 66.301 9.248 7.005 1.00 0.00 H new ATOM 545 N GLY A 36 70.707 5.609 3.211 1.00 0.00 N ATOM 546 CA GLY A 36 71.665 5.088 2.266 1.00 0.00 C ATOM 547 C GLY A 36 71.017 4.696 0.957 1.00 0.00 C ATOM 548 O GLY A 36 69.837 4.978 0.728 1.00 0.00 O ATOM 0 H GLY A 36 69.739 5.347 3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.434 5.838 2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.164 4.220 2.697 1.00 0.00 H new ATOM 552 N LYS A 37 71.784 4.054 0.094 1.00 0.00 N ATOM 553 CA LYS A 37 71.278 3.604 -1.191 1.00 0.00 C ATOM 554 C LYS A 37 71.958 2.305 -1.608 1.00 0.00 C ATOM 555 O LYS A 37 73.155 2.120 -1.390 1.00 0.00 O ATOM 556 CB LYS A 37 71.481 4.692 -2.257 1.00 0.00 C ATOM 557 CG LYS A 37 71.185 4.226 -3.675 1.00 0.00 C ATOM 558 CD LYS A 37 71.013 5.388 -4.640 1.00 0.00 C ATOM 559 CE LYS A 37 69.736 6.165 -4.352 1.00 0.00 C ATOM 560 NZ LYS A 37 69.412 7.137 -5.431 1.00 0.00 N ATOM 0 H LYS A 37 72.765 3.831 0.261 1.00 0.00 H new ATOM 0 HA LYS A 37 70.209 3.413 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 37 70.839 5.541 -2.022 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.510 5.047 -2.209 1.00 0.00 H new ATOM 0 HG2 LYS A 37 71.996 3.586 -4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 37 70.279 3.620 -3.674 1.00 0.00 H new ATOM 0 HD2 LYS A 37 71.872 6.055 -4.565 1.00 0.00 H new ATOM 0 HD3 LYS A 37 70.989 5.013 -5.663 1.00 0.00 H new ATOM 0 HE2 LYS A 37 68.907 5.467 -4.234 1.00 0.00 H new ATOM 0 HE3 LYS A 37 69.842 6.697 -3.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 68.535 7.642 -5.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 70.190 7.820 -5.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 69.284 6.629 -6.329 1.00 0.00 H new ATOM 574 N ILE A 38 71.179 1.406 -2.189 1.00 0.00 N ATOM 575 CA ILE A 38 71.695 0.134 -2.679 1.00 0.00 C ATOM 576 C ILE A 38 72.445 0.339 -3.988 1.00 0.00 C ATOM 577 O ILE A 38 71.848 0.713 -5.001 1.00 0.00 O ATOM 578 CB ILE A 38 70.555 -0.881 -2.902 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.802 -1.130 -1.592 1.00 0.00 C ATOM 580 CG2 ILE A 38 71.105 -2.184 -3.466 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.571 -1.996 -1.754 1.00 0.00 C ATOM 0 H ILE A 38 70.178 1.534 -2.334 1.00 0.00 H new ATOM 0 HA ILE A 38 72.374 -0.261 -1.923 1.00 0.00 H new ATOM 0 HB ILE A 38 69.854 -0.466 -3.627 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.477 -1.603 -0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.508 -0.172 -1.164 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.287 -2.889 -3.617 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.597 -1.989 -4.419 1.00 0.00 H new ATOM 0 HG23 ILE A 38 71.825 -2.608 -2.766 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.090 -2.129 -0.785 1.00 0.00 H new ATOM 0 HD12 ILE A 38 67.876 -1.515 -2.442 1.00 0.00 H new ATOM 0 HD13 ILE A 38 68.860 -2.969 -2.152 1.00 0.00 H new ATOM 593 N ILE A 39 73.748 0.097 -3.967 1.00 0.00 N ATOM 594 CA ILE A 39 74.580 0.326 -5.141 1.00 0.00 C ATOM 595 C ILE A 39 75.025 -0.985 -5.778 1.00 0.00 C ATOM 596 O ILE A 39 75.533 -0.994 -6.900 1.00 0.00 O ATOM 597 CB ILE A 39 75.828 1.176 -4.805 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.646 0.520 -3.683 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.417 2.591 -4.426 1.00 0.00 C ATOM 600 CD1 ILE A 39 77.927 1.259 -3.340 1.00 0.00 C ATOM 0 H ILE A 39 74.251 -0.257 -3.153 1.00 0.00 H new ATOM 0 HA ILE A 39 73.961 0.875 -5.851 1.00 0.00 H new ATOM 0 HB ILE A 39 76.460 1.230 -5.691 1.00 0.00 H new ATOM 0 HG12 ILE A 39 76.027 0.452 -2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.894 -0.500 -3.977 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.305 3.178 -4.192 1.00 0.00 H new ATOM 0 HG22 ILE A 39 74.887 3.052 -5.260 1.00 0.00 H new ATOM 0 HG23 ILE A 39 74.764 2.559 -3.554 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.447 0.733 -2.539 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.568 1.304 -4.221 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.687 2.271 -3.013 1.00 0.00 H new ATOM 612 N GLU A 40 74.838 -2.093 -5.074 1.00 0.00 N ATOM 613 CA GLU A 40 75.257 -3.385 -5.594 1.00 0.00 C ATOM 614 C GLU A 40 74.436 -4.517 -4.988 1.00 0.00 C ATOM 615 O GLU A 40 73.895 -4.388 -3.887 1.00 0.00 O ATOM 616 CB GLU A 40 76.749 -3.613 -5.319 1.00 0.00 C ATOM 617 CG GLU A 40 77.313 -4.846 -6.007 1.00 0.00 C ATOM 618 CD GLU A 40 77.095 -4.810 -7.505 1.00 0.00 C ATOM 619 OE1 GLU A 40 76.001 -5.206 -7.963 1.00 0.00 O ATOM 620 OE2 GLU A 40 78.007 -4.366 -8.229 1.00 0.00 O ATOM 0 H GLU A 40 74.404 -2.123 -4.152 1.00 0.00 H new ATOM 0 HA GLU A 40 75.089 -3.382 -6.671 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.308 -2.737 -5.646 1.00 0.00 H new ATOM 0 HB3 GLU A 40 76.902 -3.705 -4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 40 78.380 -4.922 -5.798 1.00 0.00 H new ATOM 0 HG3 GLU A 40 76.843 -5.738 -5.594 1.00 0.00 H new ATOM 627 N HIS A 41 74.340 -5.617 -5.725 1.00 0.00 N ATOM 628 CA HIS A 41 73.668 -6.817 -5.248 1.00 0.00 C ATOM 629 C HIS A 41 74.702 -7.825 -4.771 1.00 0.00 C ATOM 630 O HIS A 41 75.734 -8.022 -5.416 1.00 0.00 O ATOM 631 CB HIS A 41 72.798 -7.440 -6.347 1.00 0.00 C ATOM 632 CG HIS A 41 71.603 -6.615 -6.719 1.00 0.00 C ATOM 633 ND1 HIS A 41 71.010 -6.661 -7.963 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.869 -5.744 -5.991 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.967 -5.854 -7.981 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.855 -5.284 -6.796 1.00 0.00 N ATOM 0 H HIS A 41 74.724 -5.701 -6.666 1.00 0.00 H new ATOM 0 HA HIS A 41 73.016 -6.539 -4.419 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.410 -7.596 -7.236 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.460 -8.422 -6.016 1.00 0.00 H new ATOM 0 HD2 HIS A 41 71.047 -5.461 -4.964 1.00 0.00 H new ATOM 0 HE1 HIS A 41 69.314 -5.687 -8.825 1.00 0.00 H new ATOM 0 HE2 HIS A 41 69.136 -4.614 -6.523 1.00 0.00 H new ATOM 645 N LEU A 42 74.427 -8.454 -3.645 1.00 0.00 N ATOM 646 CA LEU A 42 75.364 -9.383 -3.039 1.00 0.00 C ATOM 647 C LEU A 42 74.704 -10.719 -2.748 1.00 0.00 C ATOM 648 O LEU A 42 73.500 -10.797 -2.507 1.00 0.00 O ATOM 649 CB LEU A 42 75.905 -8.817 -1.725 1.00 0.00 C ATOM 650 CG LEU A 42 76.741 -7.547 -1.839 1.00 0.00 C ATOM 651 CD1 LEU A 42 77.112 -7.052 -0.454 1.00 0.00 C ATOM 652 CD2 LEU A 42 77.993 -7.803 -2.665 1.00 0.00 C ATOM 0 H LEU A 42 73.556 -8.338 -3.127 1.00 0.00 H new ATOM 0 HA LEU A 42 76.178 -9.529 -3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 42 75.062 -8.615 -1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.510 -9.585 -1.243 1.00 0.00 H new ATOM 0 HG LEU A 42 76.152 -6.781 -2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.709 -6.144 -0.540 1.00 0.00 H new ATOM 0 HD12 LEU A 42 76.205 -6.837 0.111 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.689 -7.818 0.064 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.577 -6.885 -2.735 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.592 -8.578 -2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.709 -8.129 -3.665 1.00 0.00 H new ATOM 664 N HIS A 43 75.510 -11.765 -2.767 1.00 0.00 N ATOM 665 CA HIS A 43 75.074 -13.077 -2.327 1.00 0.00 C ATOM 666 C HIS A 43 76.028 -13.584 -1.251 1.00 0.00 C ATOM 667 O HIS A 43 76.811 -14.502 -1.469 1.00 0.00 O ATOM 668 CB HIS A 43 74.961 -14.066 -3.509 1.00 0.00 C ATOM 669 CG HIS A 43 76.166 -14.133 -4.411 1.00 0.00 C ATOM 670 ND1 HIS A 43 76.329 -13.326 -5.520 1.00 0.00 N ATOM 671 CD2 HIS A 43 77.259 -14.934 -4.376 1.00 0.00 C ATOM 672 CE1 HIS A 43 77.461 -13.632 -6.122 1.00 0.00 C ATOM 673 NE2 HIS A 43 78.046 -14.602 -5.449 1.00 0.00 N ATOM 0 H HIS A 43 76.478 -11.730 -3.085 1.00 0.00 H new ATOM 0 HA HIS A 43 74.074 -12.997 -1.902 1.00 0.00 H new ATOM 0 HB2 HIS A 43 74.770 -15.062 -3.110 1.00 0.00 H new ATOM 0 HB3 HIS A 43 74.093 -13.791 -4.109 1.00 0.00 H new ATOM 0 HD2 HIS A 43 77.471 -15.694 -3.639 1.00 0.00 H new ATOM 0 HE1 HIS A 43 77.845 -13.166 -7.017 1.00 0.00 H new ATOM 0 HE2 HIS A 43 78.938 -15.035 -5.687 1.00 0.00 H new ATOM 682 N SER A 44 75.973 -12.942 -0.090 1.00 0.00 N ATOM 683 CA SER A 44 76.895 -13.242 0.998 1.00 0.00 C ATOM 684 C SER A 44 76.210 -14.053 2.072 1.00 0.00 C ATOM 685 O SER A 44 76.731 -14.213 3.178 1.00 0.00 O ATOM 686 CB SER A 44 77.468 -11.934 1.563 1.00 0.00 C ATOM 687 OG SER A 44 78.441 -12.173 2.564 1.00 0.00 O ATOM 0 H SER A 44 75.297 -12.208 0.122 1.00 0.00 H new ATOM 0 HA SER A 44 77.719 -13.843 0.614 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.913 -11.354 0.755 1.00 0.00 H new ATOM 0 HB3 SER A 44 76.659 -11.333 1.979 1.00 0.00 H new ATOM 0 HG SER A 44 78.166 -12.938 3.112 1.00 0.00 H new ATOM 693 N ALA A 45 75.063 -14.589 1.696 1.00 0.00 N ATOM 694 CA ALA A 45 74.165 -15.336 2.584 1.00 0.00 C ATOM 695 C ALA A 45 73.598 -14.444 3.687 1.00 0.00 C ATOM 696 O ALA A 45 72.405 -14.488 3.992 1.00 0.00 O ATOM 697 CB ALA A 45 74.866 -16.552 3.182 1.00 0.00 C ATOM 0 H ALA A 45 74.713 -14.520 0.740 1.00 0.00 H new ATOM 0 HA ALA A 45 73.331 -15.689 1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 45 74.175 -17.085 3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 45 75.192 -17.215 2.380 1.00 0.00 H new ATOM 0 HB3 ALA A 45 75.732 -16.226 3.758 1.00 0.00 H new ATOM 703 N THR A 46 74.456 -13.621 4.252 1.00 0.00 N ATOM 704 CA THR A 46 74.101 -12.783 5.380 1.00 0.00 C ATOM 705 C THR A 46 73.621 -11.410 4.920 1.00 0.00 C ATOM 706 O THR A 46 72.758 -10.800 5.551 1.00 0.00 O ATOM 707 CB THR A 46 75.313 -12.631 6.311 1.00 0.00 C ATOM 708 OG1 THR A 46 76.403 -12.038 5.595 1.00 0.00 O ATOM 709 CG2 THR A 46 75.741 -13.992 6.834 1.00 0.00 C ATOM 0 H THR A 46 75.422 -13.513 3.942 1.00 0.00 H new ATOM 0 HA THR A 46 73.283 -13.261 5.919 1.00 0.00 H new ATOM 0 HB THR A 46 75.034 -11.992 7.149 1.00 0.00 H new ATOM 0 HG1 THR A 46 76.308 -11.063 5.604 1.00 0.00 H new ATOM 0 HG21 THR A 46 76.601 -13.874 7.493 1.00 0.00 H new ATOM 0 HG22 THR A 46 74.918 -14.444 7.388 1.00 0.00 H new ATOM 0 HG23 THR A 46 76.011 -14.635 5.996 1.00 0.00 H new ATOM 717 N TYR A 47 74.186 -10.930 3.820 1.00 0.00 N ATOM 718 CA TYR A 47 73.806 -9.641 3.268 1.00 0.00 C ATOM 719 C TYR A 47 73.447 -9.797 1.800 1.00 0.00 C ATOM 720 O TYR A 47 74.101 -10.554 1.075 1.00 0.00 O ATOM 721 CB TYR A 47 74.947 -8.636 3.433 1.00 0.00 C ATOM 722 CG TYR A 47 75.392 -8.461 4.868 1.00 0.00 C ATOM 723 CD1 TYR A 47 74.523 -7.961 5.828 1.00 0.00 C ATOM 724 CD2 TYR A 47 76.679 -8.793 5.260 1.00 0.00 C ATOM 725 CE1 TYR A 47 74.925 -7.802 7.140 1.00 0.00 C ATOM 726 CE2 TYR A 47 77.088 -8.636 6.569 1.00 0.00 C ATOM 727 CZ TYR A 47 76.208 -8.139 7.505 1.00 0.00 C ATOM 728 OH TYR A 47 76.611 -7.987 8.813 1.00 0.00 O ATOM 0 H TYR A 47 74.911 -11.417 3.293 1.00 0.00 H new ATOM 0 HA TYR A 47 72.936 -9.266 3.807 1.00 0.00 H new ATOM 0 HB2 TYR A 47 75.797 -8.962 2.834 1.00 0.00 H new ATOM 0 HB3 TYR A 47 74.630 -7.670 3.038 1.00 0.00 H new ATOM 0 HD1 TYR A 47 73.516 -7.692 5.545 1.00 0.00 H new ATOM 0 HD2 TYR A 47 77.373 -9.181 4.529 1.00 0.00 H new ATOM 0 HE1 TYR A 47 74.235 -7.415 7.876 1.00 0.00 H new ATOM 0 HE2 TYR A 47 78.094 -8.902 6.858 1.00 0.00 H new ATOM 0 HH TYR A 47 77.544 -8.271 8.903 1.00 0.00 H new ATOM 738 N ASP A 48 72.411 -9.090 1.368 1.00 0.00 N ATOM 739 CA ASP A 48 71.921 -9.214 0.001 1.00 0.00 C ATOM 740 C ASP A 48 72.287 -7.985 -0.814 1.00 0.00 C ATOM 741 O ASP A 48 72.234 -8.006 -2.041 1.00 0.00 O ATOM 742 CB ASP A 48 70.395 -9.370 -0.038 1.00 0.00 C ATOM 743 CG ASP A 48 69.821 -10.045 1.186 1.00 0.00 C ATOM 744 OD1 ASP A 48 69.864 -11.293 1.272 1.00 0.00 O ATOM 745 OD2 ASP A 48 69.300 -9.327 2.064 1.00 0.00 O ATOM 0 H ASP A 48 71.894 -8.425 1.944 1.00 0.00 H new ATOM 0 HA ASP A 48 72.389 -10.103 -0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 48 69.941 -8.385 -0.145 1.00 0.00 H new ATOM 0 HB3 ASP A 48 70.120 -9.946 -0.922 1.00 0.00 H new ATOM 750 N TYR A 49 72.639 -6.902 -0.139 1.00 0.00 N ATOM 751 CA TYR A 49 72.874 -5.639 -0.824 1.00 0.00 C ATOM 752 C TYR A 49 74.076 -4.904 -0.254 1.00 0.00 C ATOM 753 O TYR A 49 74.418 -5.064 0.919 1.00 0.00 O ATOM 754 CB TYR A 49 71.642 -4.734 -0.716 1.00 0.00 C ATOM 755 CG TYR A 49 70.369 -5.360 -1.231 1.00 0.00 C ATOM 756 CD1 TYR A 49 70.044 -5.317 -2.580 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.489 -5.995 -0.366 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.882 -5.890 -3.051 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.325 -6.572 -0.831 1.00 0.00 C ATOM 760 CZ TYR A 49 68.025 -6.515 -2.172 1.00 0.00 C ATOM 761 OH TYR A 49 66.866 -7.094 -2.637 1.00 0.00 O ATOM 0 H TYR A 49 72.767 -6.870 0.872 1.00 0.00 H new ATOM 0 HA TYR A 49 73.073 -5.875 -1.869 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.500 -4.455 0.328 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.831 -3.814 -1.269 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.713 -4.827 -3.272 1.00 0.00 H new ATOM 0 HD2 TYR A 49 69.719 -6.038 0.688 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.645 -5.849 -4.104 1.00 0.00 H new ATOM 0 HE2 TYR A 49 67.653 -7.066 -0.145 1.00 0.00 H new ATOM 0 HH TYR A 49 67.077 -7.699 -3.379 1.00 0.00 H new ATOM 771 N ALA A 50 74.707 -4.097 -1.094 1.00 0.00 N ATOM 772 CA ALA A 50 75.767 -3.203 -0.658 1.00 0.00 C ATOM 773 C ALA A 50 75.218 -1.786 -0.609 1.00 0.00 C ATOM 774 O ALA A 50 74.810 -1.237 -1.637 1.00 0.00 O ATOM 775 CB ALA A 50 76.968 -3.282 -1.589 1.00 0.00 C ATOM 0 H ALA A 50 74.500 -4.044 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 50 76.106 -3.502 0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.745 -2.603 -1.239 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.354 -4.301 -1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.666 -2.998 -2.597 1.00 0.00 H new ATOM 781 N VAL A 51 75.182 -1.205 0.581 1.00 0.00 N ATOM 782 CA VAL A 51 74.547 0.087 0.768 1.00 0.00 C ATOM 783 C VAL A 51 75.569 1.186 1.006 1.00 0.00 C ATOM 784 O VAL A 51 76.469 1.052 1.839 1.00 0.00 O ATOM 785 CB VAL A 51 73.536 0.052 1.941 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.887 1.411 2.150 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.478 -1.015 1.698 1.00 0.00 C ATOM 0 H VAL A 51 75.584 -1.608 1.428 1.00 0.00 H new ATOM 0 HA VAL A 51 74.010 0.309 -0.154 1.00 0.00 H new ATOM 0 HB VAL A 51 74.083 -0.199 2.850 1.00 0.00 H new ATOM 0 HG11 VAL A 51 72.183 1.354 2.980 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.655 2.150 2.376 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.357 1.704 1.244 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.775 -1.027 2.531 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.943 -0.793 0.775 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.957 -1.990 1.614 1.00 0.00 H new ATOM 797 N SER A 52 75.437 2.259 0.240 1.00 0.00 N ATOM 798 CA SER A 52 76.234 3.450 0.442 1.00 0.00 C ATOM 799 C SER A 52 75.460 4.424 1.320 1.00 0.00 C ATOM 800 O SER A 52 74.374 4.880 0.948 1.00 0.00 O ATOM 801 CB SER A 52 76.576 4.097 -0.903 1.00 0.00 C ATOM 802 OG SER A 52 75.399 4.375 -1.644 1.00 0.00 O ATOM 0 H SER A 52 74.776 2.324 -0.534 1.00 0.00 H new ATOM 0 HA SER A 52 77.168 3.182 0.935 1.00 0.00 H new ATOM 0 HB2 SER A 52 77.132 5.019 -0.736 1.00 0.00 H new ATOM 0 HB3 SER A 52 77.223 3.433 -1.476 1.00 0.00 H new ATOM 0 HG SER A 52 74.698 4.691 -1.037 1.00 0.00 H new ATOM 808 N ASP A 53 76.013 4.709 2.487 1.00 0.00 N ATOM 809 CA ASP A 53 75.375 5.583 3.466 1.00 0.00 C ATOM 810 C ASP A 53 75.269 7.012 2.927 1.00 0.00 C ATOM 811 O ASP A 53 75.803 7.323 1.860 1.00 0.00 O ATOM 812 CB ASP A 53 76.197 5.562 4.763 1.00 0.00 C ATOM 813 CG ASP A 53 75.415 6.018 5.975 1.00 0.00 C ATOM 814 OD1 ASP A 53 75.278 7.243 6.169 1.00 0.00 O ATOM 815 OD2 ASP A 53 74.962 5.150 6.744 1.00 0.00 O ATOM 0 H ASP A 53 76.917 4.343 2.786 1.00 0.00 H new ATOM 0 HA ASP A 53 74.365 5.224 3.665 1.00 0.00 H new ATOM 0 HB2 ASP A 53 76.564 4.550 4.936 1.00 0.00 H new ATOM 0 HB3 ASP A 53 77.071 6.202 4.641 1.00 0.00 H new ATOM 820 N GLU A 54 74.634 7.894 3.684 1.00 0.00 N ATOM 821 CA GLU A 54 74.448 9.277 3.262 1.00 0.00 C ATOM 822 C GLU A 54 75.618 10.056 3.804 1.00 0.00 C ATOM 823 O GLU A 54 75.881 11.206 3.447 1.00 0.00 O ATOM 824 CB GLU A 54 73.102 9.841 3.752 1.00 0.00 C ATOM 825 CG GLU A 54 72.905 9.814 5.270 1.00 0.00 C ATOM 826 CD GLU A 54 73.466 11.036 5.967 1.00 0.00 C ATOM 827 OE1 GLU A 54 72.823 12.106 5.911 1.00 0.00 O ATOM 828 OE2 GLU A 54 74.547 10.936 6.584 1.00 0.00 O ATOM 0 H GLU A 54 74.237 7.677 4.598 1.00 0.00 H new ATOM 0 HA GLU A 54 74.414 9.350 2.175 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.009 10.871 3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 54 72.296 9.274 3.286 1.00 0.00 H new ATOM 0 HG2 GLU A 54 71.840 9.735 5.490 1.00 0.00 H new ATOM 0 HG3 GLU A 54 73.382 8.922 5.676 1.00 0.00 H new ATOM 835 N THR A 55 76.297 9.380 4.701 1.00 0.00 N ATOM 836 CA THR A 55 77.526 9.831 5.275 1.00 0.00 C ATOM 837 C THR A 55 78.701 9.460 4.367 1.00 0.00 C ATOM 838 O THR A 55 79.758 10.093 4.396 1.00 0.00 O ATOM 839 CB THR A 55 77.660 9.182 6.661 1.00 0.00 C ATOM 840 OG1 THR A 55 76.678 9.732 7.546 1.00 0.00 O ATOM 841 CG2 THR A 55 79.036 9.361 7.240 1.00 0.00 C ATOM 0 H THR A 55 75.993 8.474 5.057 1.00 0.00 H new ATOM 0 HA THR A 55 77.531 10.916 5.378 1.00 0.00 H new ATOM 0 HB THR A 55 77.496 8.111 6.544 1.00 0.00 H new ATOM 0 HG1 THR A 55 76.113 10.364 7.055 1.00 0.00 H new ATOM 0 HG21 THR A 55 79.083 8.886 8.220 1.00 0.00 H new ATOM 0 HG22 THR A 55 79.771 8.903 6.579 1.00 0.00 H new ATOM 0 HG23 THR A 55 79.252 10.424 7.342 1.00 0.00 H new ATOM 849 N GLY A 56 78.498 8.442 3.536 1.00 0.00 N ATOM 850 CA GLY A 56 79.523 8.038 2.595 1.00 0.00 C ATOM 851 C GLY A 56 80.208 6.744 2.983 1.00 0.00 C ATOM 852 O GLY A 56 81.238 6.389 2.413 1.00 0.00 O ATOM 0 H GLY A 56 77.641 7.890 3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 56 79.077 7.924 1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.269 8.829 2.518 1.00 0.00 H new ATOM 856 N ASP A 57 79.642 6.043 3.953 1.00 0.00 N ATOM 857 CA ASP A 57 80.204 4.774 4.409 1.00 0.00 C ATOM 858 C ASP A 57 79.605 3.616 3.614 1.00 0.00 C ATOM 859 O ASP A 57 78.414 3.619 3.316 1.00 0.00 O ATOM 860 CB ASP A 57 79.927 4.589 5.903 1.00 0.00 C ATOM 861 CG ASP A 57 80.590 3.355 6.473 1.00 0.00 C ATOM 862 OD1 ASP A 57 81.808 3.403 6.741 1.00 0.00 O ATOM 863 OD2 ASP A 57 79.904 2.330 6.653 1.00 0.00 O ATOM 0 H ASP A 57 78.794 6.328 4.442 1.00 0.00 H new ATOM 0 HA ASP A 57 81.282 4.786 4.248 1.00 0.00 H new ATOM 0 HB2 ASP A 57 80.278 5.467 6.445 1.00 0.00 H new ATOM 0 HB3 ASP A 57 78.851 4.525 6.063 1.00 0.00 H new ATOM 868 N ILE A 58 80.427 2.633 3.265 1.00 0.00 N ATOM 869 CA ILE A 58 79.957 1.499 2.476 1.00 0.00 C ATOM 870 C ILE A 58 79.831 0.253 3.345 1.00 0.00 C ATOM 871 O ILE A 58 80.833 -0.290 3.816 1.00 0.00 O ATOM 872 CB ILE A 58 80.907 1.195 1.295 1.00 0.00 C ATOM 873 CG1 ILE A 58 81.087 2.437 0.420 1.00 0.00 C ATOM 874 CG2 ILE A 58 80.377 0.031 0.466 1.00 0.00 C ATOM 875 CD1 ILE A 58 82.074 2.243 -0.713 1.00 0.00 C ATOM 0 H ILE A 58 81.416 2.597 3.514 1.00 0.00 H new ATOM 0 HA ILE A 58 78.979 1.770 2.079 1.00 0.00 H new ATOM 0 HB ILE A 58 81.879 0.913 1.700 1.00 0.00 H new ATOM 0 HG12 ILE A 58 80.120 2.721 0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.421 3.266 1.044 1.00 0.00 H new ATOM 0 HG21 ILE A 58 81.059 -0.168 -0.360 1.00 0.00 H new ATOM 0 HG22 ILE A 58 80.299 -0.857 1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 58 79.393 0.284 0.071 1.00 0.00 H new ATOM 0 HD11 ILE A 58 82.150 3.164 -1.291 1.00 0.00 H new ATOM 0 HD12 ILE A 58 83.052 1.989 -0.304 1.00 0.00 H new ATOM 0 HD13 ILE A 58 81.731 1.436 -1.360 1.00 0.00 H new ATOM 887 N THR A 59 78.603 -0.204 3.544 1.00 0.00 N ATOM 888 CA THR A 59 78.355 -1.360 4.391 1.00 0.00 C ATOM 889 C THR A 59 77.333 -2.294 3.746 1.00 0.00 C ATOM 890 O THR A 59 76.407 -1.848 3.067 1.00 0.00 O ATOM 891 CB THR A 59 77.875 -0.927 5.797 1.00 0.00 C ATOM 892 OG1 THR A 59 78.890 -0.135 6.431 1.00 0.00 O ATOM 893 CG2 THR A 59 77.559 -2.128 6.680 1.00 0.00 C ATOM 0 H THR A 59 77.766 0.207 3.132 1.00 0.00 H new ATOM 0 HA THR A 59 79.296 -1.899 4.503 1.00 0.00 H new ATOM 0 HB THR A 59 76.962 -0.345 5.670 1.00 0.00 H new ATOM 0 HG1 THR A 59 78.771 0.806 6.185 1.00 0.00 H new ATOM 0 HG21 THR A 59 77.225 -1.782 7.658 1.00 0.00 H new ATOM 0 HG22 THR A 59 76.771 -2.723 6.217 1.00 0.00 H new ATOM 0 HG23 THR A 59 78.454 -2.739 6.797 1.00 0.00 H new ATOM 901 N TYR A 60 77.527 -3.591 3.939 1.00 0.00 N ATOM 902 CA TYR A 60 76.632 -4.592 3.377 1.00 0.00 C ATOM 903 C TYR A 60 75.440 -4.794 4.305 1.00 0.00 C ATOM 904 O TYR A 60 75.602 -4.839 5.524 1.00 0.00 O ATOM 905 CB TYR A 60 77.375 -5.916 3.188 1.00 0.00 C ATOM 906 CG TYR A 60 78.783 -5.755 2.662 1.00 0.00 C ATOM 907 CD1 TYR A 60 79.031 -5.117 1.453 1.00 0.00 C ATOM 908 CD2 TYR A 60 79.868 -6.240 3.382 1.00 0.00 C ATOM 909 CE1 TYR A 60 80.316 -4.964 0.978 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.156 -6.092 2.911 1.00 0.00 C ATOM 911 CZ TYR A 60 81.373 -5.454 1.711 1.00 0.00 C ATOM 912 OH TYR A 60 82.657 -5.294 1.244 1.00 0.00 O ATOM 0 H TYR A 60 78.300 -3.976 4.483 1.00 0.00 H new ATOM 0 HA TYR A 60 76.277 -4.246 2.406 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.411 -6.441 4.143 1.00 0.00 H new ATOM 0 HB3 TYR A 60 76.810 -6.544 2.500 1.00 0.00 H new ATOM 0 HD1 TYR A 60 78.203 -4.734 0.875 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.700 -6.740 4.324 1.00 0.00 H new ATOM 0 HE1 TYR A 60 80.492 -4.463 0.037 1.00 0.00 H new ATOM 0 HE2 TYR A 60 81.990 -6.475 3.481 1.00 0.00 H new ATOM 0 HH TYR A 60 83.288 -5.694 1.878 1.00 0.00 H new ATOM 922 N PHE A 61 74.247 -4.912 3.737 1.00 0.00 N ATOM 923 CA PHE A 61 73.041 -5.062 4.540 1.00 0.00 C ATOM 924 C PHE A 61 72.105 -6.118 3.964 1.00 0.00 C ATOM 925 O PHE A 61 72.314 -6.629 2.862 1.00 0.00 O ATOM 926 CB PHE A 61 72.300 -3.730 4.668 1.00 0.00 C ATOM 927 CG PHE A 61 72.986 -2.734 5.562 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.944 -2.882 6.940 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.670 -1.655 5.029 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.569 -1.973 7.769 1.00 0.00 C ATOM 931 CE2 PHE A 61 74.298 -0.741 5.853 1.00 0.00 C ATOM 932 CZ PHE A 61 74.248 -0.900 7.226 1.00 0.00 C ATOM 0 H PHE A 61 74.089 -4.907 2.729 1.00 0.00 H new ATOM 0 HA PHE A 61 73.358 -5.391 5.530 1.00 0.00 H new ATOM 0 HB2 PHE A 61 72.184 -3.293 3.676 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.298 -3.919 5.053 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.415 -3.720 7.370 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.713 -1.526 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.527 -2.100 8.841 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.828 0.097 5.425 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.739 -0.187 7.872 1.00 0.00 H new ATOM 942 N LYS A 62 71.071 -6.428 4.732 1.00 0.00 N ATOM 943 CA LYS A 62 70.091 -7.440 4.374 1.00 0.00 C ATOM 944 C LYS A 62 68.723 -6.763 4.291 1.00 0.00 C ATOM 945 O LYS A 62 68.386 -5.961 5.164 1.00 0.00 O ATOM 946 CB LYS A 62 70.113 -8.547 5.444 1.00 0.00 C ATOM 947 CG LYS A 62 69.678 -9.920 4.953 1.00 0.00 C ATOM 948 CD LYS A 62 68.189 -10.144 5.138 1.00 0.00 C ATOM 949 CE LYS A 62 67.747 -11.472 4.546 1.00 0.00 C ATOM 950 NZ LYS A 62 67.728 -11.434 3.060 1.00 0.00 N ATOM 0 H LYS A 62 70.888 -5.979 5.630 1.00 0.00 H new ATOM 0 HA LYS A 62 70.315 -7.897 3.410 1.00 0.00 H new ATOM 0 HB2 LYS A 62 71.123 -8.624 5.846 1.00 0.00 H new ATOM 0 HB3 LYS A 62 69.464 -8.249 6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 62 69.932 -10.025 3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 62 70.230 -10.690 5.492 1.00 0.00 H new ATOM 0 HD2 LYS A 62 67.946 -10.119 6.200 1.00 0.00 H new ATOM 0 HD3 LYS A 62 67.636 -9.332 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 62 68.420 -12.261 4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 62 66.753 -11.722 4.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 66.803 -11.761 2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 67.893 -10.460 2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 68.475 -12.054 2.687 1.00 0.00 H new ATOM 964 N GLU A 63 67.938 -7.076 3.257 1.00 0.00 N ATOM 965 CA GLU A 63 66.724 -6.299 2.953 1.00 0.00 C ATOM 966 C GLU A 63 65.637 -6.466 4.019 1.00 0.00 C ATOM 967 O GLU A 63 64.603 -5.799 3.977 1.00 0.00 O ATOM 968 CB GLU A 63 66.162 -6.653 1.563 1.00 0.00 C ATOM 969 CG GLU A 63 65.193 -7.834 1.525 1.00 0.00 C ATOM 970 CD GLU A 63 65.836 -9.159 1.868 1.00 0.00 C ATOM 971 OE1 GLU A 63 66.372 -9.820 0.963 1.00 0.00 O ATOM 972 OE2 GLU A 63 65.794 -9.553 3.051 1.00 0.00 O ATOM 0 H GLU A 63 68.115 -7.853 2.620 1.00 0.00 H new ATOM 0 HA GLU A 63 67.027 -5.252 2.953 1.00 0.00 H new ATOM 0 HB2 GLU A 63 65.654 -5.776 1.162 1.00 0.00 H new ATOM 0 HB3 GLU A 63 66.997 -6.870 0.897 1.00 0.00 H new ATOM 0 HG2 GLU A 63 64.376 -7.645 2.222 1.00 0.00 H new ATOM 0 HG3 GLU A 63 64.754 -7.900 0.530 1.00 0.00 H new ATOM 979 N HIS A 64 65.881 -7.340 4.978 1.00 0.00 N ATOM 980 CA HIS A 64 64.930 -7.588 6.049 1.00 0.00 C ATOM 981 C HIS A 64 65.032 -6.484 7.097 1.00 0.00 C ATOM 982 O HIS A 64 64.066 -6.173 7.793 1.00 0.00 O ATOM 983 CB HIS A 64 65.209 -8.957 6.675 1.00 0.00 C ATOM 984 CG HIS A 64 64.105 -9.467 7.544 1.00 0.00 C ATOM 985 ND1 HIS A 64 64.095 -9.324 8.911 1.00 0.00 N ATOM 986 CD2 HIS A 64 62.978 -10.144 7.230 1.00 0.00 C ATOM 987 CE1 HIS A 64 63.011 -9.890 9.403 1.00 0.00 C ATOM 988 NE2 HIS A 64 62.315 -10.395 8.402 1.00 0.00 N ATOM 0 H HIS A 64 66.735 -7.894 5.038 1.00 0.00 H new ATOM 0 HA HIS A 64 63.917 -7.588 5.646 1.00 0.00 H new ATOM 0 HB2 HIS A 64 65.393 -9.678 5.879 1.00 0.00 H new ATOM 0 HB3 HIS A 64 66.123 -8.895 7.266 1.00 0.00 H new ATOM 0 HD1 HIS A 64 64.815 -8.853 9.459 1.00 0.00 H new ATOM 0 HD2 HIS A 64 62.660 -10.433 6.239 1.00 0.00 H new ATOM 0 HE1 HIS A 64 62.739 -9.933 10.447 1.00 0.00 H new ATOM 997 N GLU A 65 66.217 -5.891 7.191 1.00 0.00 N ATOM 998 CA GLU A 65 66.466 -4.788 8.110 1.00 0.00 C ATOM 999 C GLU A 65 66.689 -3.499 7.324 1.00 0.00 C ATOM 1000 O GLU A 65 67.329 -2.557 7.805 1.00 0.00 O ATOM 1001 CB GLU A 65 67.684 -5.074 8.998 1.00 0.00 C ATOM 1002 CG GLU A 65 67.435 -6.071 10.127 1.00 0.00 C ATOM 1003 CD GLU A 65 66.991 -7.439 9.650 1.00 0.00 C ATOM 1004 OE1 GLU A 65 67.721 -8.066 8.858 1.00 0.00 O ATOM 1005 OE2 GLU A 65 65.912 -7.894 10.084 1.00 0.00 O ATOM 0 H GLU A 65 67.028 -6.160 6.635 1.00 0.00 H new ATOM 0 HA GLU A 65 65.593 -4.676 8.753 1.00 0.00 H new ATOM 0 HB2 GLU A 65 68.492 -5.451 8.371 1.00 0.00 H new ATOM 0 HB3 GLU A 65 68.028 -4.135 9.431 1.00 0.00 H new ATOM 0 HG2 GLU A 65 68.349 -6.179 10.711 1.00 0.00 H new ATOM 0 HG3 GLU A 65 66.676 -5.666 10.796 1.00 0.00 H new ATOM 1012 N LEU A 66 66.154 -3.470 6.114 1.00 0.00 N ATOM 1013 CA LEU A 66 66.242 -2.298 5.257 1.00 0.00 C ATOM 1014 C LEU A 66 64.848 -1.815 4.894 1.00 0.00 C ATOM 1015 O LEU A 66 63.967 -2.615 4.581 1.00 0.00 O ATOM 1016 CB LEU A 66 67.029 -2.606 3.981 1.00 0.00 C ATOM 1017 CG LEU A 66 68.525 -2.853 4.172 1.00 0.00 C ATOM 1018 CD1 LEU A 66 69.182 -3.187 2.841 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.188 -1.634 4.796 1.00 0.00 C ATOM 0 H LEU A 66 65.649 -4.253 5.700 1.00 0.00 H new ATOM 0 HA LEU A 66 66.768 -1.516 5.805 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.591 -3.485 3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 66 66.902 -1.775 3.287 1.00 0.00 H new ATOM 0 HG LEU A 66 68.652 -3.701 4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 66 70.247 -3.360 2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 66 68.725 -4.085 2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 66 69.045 -2.356 2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.253 -1.826 4.926 1.00 0.00 H new ATOM 0 HD22 LEU A 66 69.051 -0.772 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 66 68.735 -1.430 5.766 1.00 0.00 H new ATOM 1031 N THR A 67 64.647 -0.513 4.959 1.00 0.00 N ATOM 1032 CA THR A 67 63.366 0.079 4.639 1.00 0.00 C ATOM 1033 C THR A 67 63.532 1.144 3.550 1.00 0.00 C ATOM 1034 O THR A 67 64.117 2.202 3.783 1.00 0.00 O ATOM 1035 CB THR A 67 62.715 0.665 5.915 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.366 -0.399 6.808 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.477 1.490 5.588 1.00 0.00 C ATOM 0 H THR A 67 65.363 0.159 5.234 1.00 0.00 H new ATOM 0 HA THR A 67 62.701 -0.692 4.250 1.00 0.00 H new ATOM 0 HB THR A 67 63.440 1.326 6.389 1.00 0.00 H new ATOM 0 HG1 THR A 67 61.956 -0.026 7.616 1.00 0.00 H new ATOM 0 HG21 THR A 67 61.049 1.884 6.510 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.753 2.317 4.934 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.742 0.860 5.087 1.00 0.00 H new ATOM 1045 N PRO A 68 63.042 0.849 2.332 1.00 0.00 N ATOM 1046 CA PRO A 68 63.202 1.732 1.167 1.00 0.00 C ATOM 1047 C PRO A 68 62.493 3.071 1.324 1.00 0.00 C ATOM 1048 O PRO A 68 61.484 3.179 2.024 1.00 0.00 O ATOM 1049 CB PRO A 68 62.579 0.936 0.017 1.00 0.00 C ATOM 1050 CG PRO A 68 61.667 -0.041 0.670 1.00 0.00 C ATOM 1051 CD PRO A 68 62.297 -0.375 1.993 1.00 0.00 C ATOM 0 HA PRO A 68 64.250 1.990 1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 68 62.034 1.589 -0.664 1.00 0.00 H new ATOM 0 HB3 PRO A 68 63.344 0.429 -0.571 1.00 0.00 H new ATOM 0 HG2 PRO A 68 60.673 0.385 0.807 1.00 0.00 H new ATOM 0 HG3 PRO A 68 61.549 -0.935 0.057 1.00 0.00 H new ATOM 0 HD2 PRO A 68 61.547 -0.611 2.748 1.00 0.00 H new ATOM 0 HD3 PRO A 68 62.957 -1.240 1.918 1.00 0.00 H new ATOM 1059 N LEU A 69 63.027 4.085 0.659 1.00 0.00 N ATOM 1060 CA LEU A 69 62.479 5.429 0.725 1.00 0.00 C ATOM 1061 C LEU A 69 61.685 5.775 -0.529 1.00 0.00 C ATOM 1062 O LEU A 69 62.228 5.812 -1.634 1.00 0.00 O ATOM 1063 CB LEU A 69 63.602 6.448 0.913 1.00 0.00 C ATOM 1064 CG LEU A 69 64.314 6.384 2.262 1.00 0.00 C ATOM 1065 CD1 LEU A 69 65.463 7.380 2.311 1.00 0.00 C ATOM 1066 CD2 LEU A 69 63.325 6.652 3.383 1.00 0.00 C ATOM 0 H LEU A 69 63.849 3.999 0.061 1.00 0.00 H new ATOM 0 HA LEU A 69 61.802 5.465 1.579 1.00 0.00 H new ATOM 0 HB2 LEU A 69 64.339 6.303 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 69 63.189 7.449 0.784 1.00 0.00 H new ATOM 0 HG LEU A 69 64.729 5.384 2.392 1.00 0.00 H new ATOM 0 HD11 LEU A 69 65.957 7.318 3.281 1.00 0.00 H new ATOM 0 HD12 LEU A 69 66.180 7.148 1.523 1.00 0.00 H new ATOM 0 HD13 LEU A 69 65.077 8.389 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 69 63.841 6.605 4.342 1.00 0.00 H new ATOM 0 HD22 LEU A 69 62.889 7.643 3.254 1.00 0.00 H new ATOM 0 HD23 LEU A 69 62.535 5.901 3.358 1.00 0.00 H new