USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 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 180:sc= 0.0795 USER MOD Set 1.2: A 46 THR OG1 : rot 180:sc= -0.0152 USER MOD Single : A 11 SER OG : rot 34:sc= 0.176 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 135:sc= 0.489 (180deg=-0.632) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0.769 K(o=0.77,f=-5.2!) USER MOD Single : A 43 HIS : no HD1:sc= -0.031 X(o=-0.031,f=-0.0045) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 30:sc= 0 USER MOD Single : A 52 SER OG : rot 40:sc= 0.466 USER MOD Single : A 55 THR OG1 : rot -88:sc= 1.06 USER MOD Single : A 59 THR OG1 : rot -20:sc= 0.399 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.0336 X(o=-0.034,f=-0.034) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 11 64.776 -8.051 -4.571 1.00 0.00 N ATOM 164 CA SER A 11 63.566 -7.252 -4.705 1.00 0.00 C ATOM 165 C SER A 11 63.878 -5.766 -4.552 1.00 0.00 C ATOM 166 O SER A 11 63.043 -4.910 -4.847 1.00 0.00 O ATOM 167 CB SER A 11 62.539 -7.689 -3.661 1.00 0.00 C ATOM 168 OG SER A 11 62.329 -9.092 -3.713 1.00 0.00 O ATOM 0 HA SER A 11 63.153 -7.410 -5.701 1.00 0.00 H new ATOM 0 HB2 SER A 11 62.883 -7.405 -2.666 1.00 0.00 H new ATOM 0 HB3 SER A 11 61.596 -7.170 -3.833 1.00 0.00 H new ATOM 0 HG SER A 11 63.168 -9.540 -3.948 1.00 0.00 H new ATOM 174 N TYR A 12 65.084 -5.470 -4.088 1.00 0.00 N ATOM 175 CA TYR A 12 65.529 -4.093 -3.958 1.00 0.00 C ATOM 176 C TYR A 12 66.589 -3.790 -5.012 1.00 0.00 C ATOM 177 O TYR A 12 67.745 -4.187 -4.871 1.00 0.00 O ATOM 178 CB TYR A 12 66.088 -3.835 -2.558 1.00 0.00 C ATOM 179 CG TYR A 12 65.121 -4.150 -1.439 1.00 0.00 C ATOM 180 CD1 TYR A 12 64.162 -3.227 -1.041 1.00 0.00 C ATOM 181 CD2 TYR A 12 65.171 -5.372 -0.781 1.00 0.00 C ATOM 182 CE1 TYR A 12 63.280 -3.516 -0.018 1.00 0.00 C ATOM 183 CE2 TYR A 12 64.294 -5.667 0.242 1.00 0.00 C ATOM 184 CZ TYR A 12 63.351 -4.737 0.621 1.00 0.00 C ATOM 185 OH TYR A 12 62.473 -5.028 1.640 1.00 0.00 O ATOM 0 H TYR A 12 65.770 -6.166 -3.796 1.00 0.00 H new ATOM 0 HA TYR A 12 64.674 -3.435 -4.111 1.00 0.00 H new ATOM 0 HB2 TYR A 12 66.990 -4.432 -2.423 1.00 0.00 H new ATOM 0 HB3 TYR A 12 66.384 -2.789 -2.484 1.00 0.00 H new ATOM 0 HD1 TYR A 12 64.105 -2.270 -1.538 1.00 0.00 H new ATOM 0 HD2 TYR A 12 65.909 -6.104 -1.075 1.00 0.00 H new ATOM 0 HE1 TYR A 12 62.538 -2.790 0.280 1.00 0.00 H new ATOM 0 HE2 TYR A 12 64.346 -6.622 0.743 1.00 0.00 H new ATOM 0 HH TYR A 12 62.656 -5.928 1.983 1.00 0.00 H new ATOM 195 N PRO A 13 66.196 -3.110 -6.098 1.00 0.00 N ATOM 196 CA PRO A 13 67.093 -2.802 -7.220 1.00 0.00 C ATOM 197 C PRO A 13 68.194 -1.814 -6.844 1.00 0.00 C ATOM 198 O PRO A 13 68.085 -1.084 -5.854 1.00 0.00 O ATOM 199 CB PRO A 13 66.163 -2.185 -8.279 1.00 0.00 C ATOM 200 CG PRO A 13 64.776 -2.489 -7.821 1.00 0.00 C ATOM 201 CD PRO A 13 64.843 -2.588 -6.326 1.00 0.00 C ATOM 0 HA PRO A 13 67.618 -3.694 -7.562 1.00 0.00 H new ATOM 0 HB2 PRO A 13 66.322 -1.110 -8.361 1.00 0.00 H new ATOM 0 HB3 PRO A 13 66.353 -2.612 -9.264 1.00 0.00 H new ATOM 0 HG2 PRO A 13 64.084 -1.705 -8.129 1.00 0.00 H new ATOM 0 HG3 PRO A 13 64.417 -3.421 -8.257 1.00 0.00 H new ATOM 0 HD2 PRO A 13 64.697 -1.619 -5.849 1.00 0.00 H new ATOM 0 HD3 PRO A 13 64.079 -3.257 -5.930 1.00 0.00 H new ATOM 209 N VAL A 14 69.258 -1.796 -7.632 1.00 0.00 N ATOM 210 CA VAL A 14 70.343 -0.856 -7.414 1.00 0.00 C ATOM 211 C VAL A 14 69.896 0.547 -7.809 1.00 0.00 C ATOM 212 O VAL A 14 69.280 0.738 -8.859 1.00 0.00 O ATOM 213 CB VAL A 14 71.607 -1.250 -8.209 1.00 0.00 C ATOM 214 CG1 VAL A 14 72.668 -0.163 -8.126 1.00 0.00 C ATOM 215 CG2 VAL A 14 72.158 -2.574 -7.700 1.00 0.00 C ATOM 0 H VAL A 14 69.392 -2.421 -8.427 1.00 0.00 H new ATOM 0 HA VAL A 14 70.598 -0.876 -6.354 1.00 0.00 H new ATOM 0 HB VAL A 14 71.328 -1.365 -9.256 1.00 0.00 H new ATOM 0 HG11 VAL A 14 73.546 -0.468 -8.695 1.00 0.00 H new ATOM 0 HG12 VAL A 14 72.272 0.764 -8.539 1.00 0.00 H new ATOM 0 HG13 VAL A 14 72.947 -0.006 -7.084 1.00 0.00 H new ATOM 0 HG21 VAL A 14 73.049 -2.840 -8.269 1.00 0.00 H new ATOM 0 HG22 VAL A 14 72.416 -2.479 -6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 14 71.404 -3.352 -7.821 1.00 0.00 H new ATOM 225 N GLY A 15 70.188 1.514 -6.952 1.00 0.00 N ATOM 226 CA GLY A 15 69.769 2.878 -7.194 1.00 0.00 C ATOM 227 C GLY A 15 68.587 3.257 -6.327 1.00 0.00 C ATOM 228 O GLY A 15 68.209 4.427 -6.250 1.00 0.00 O ATOM 0 H GLY A 15 70.711 1.376 -6.087 1.00 0.00 H new ATOM 0 HA2 GLY A 15 70.599 3.556 -6.995 1.00 0.00 H new ATOM 0 HA3 GLY A 15 69.504 2.998 -8.245 1.00 0.00 H new ATOM 232 N LEU A 16 68.014 2.261 -5.667 1.00 0.00 N ATOM 233 CA LEU A 16 66.874 2.472 -4.792 1.00 0.00 C ATOM 234 C LEU A 16 67.327 3.074 -3.470 1.00 0.00 C ATOM 235 O LEU A 16 68.302 2.613 -2.867 1.00 0.00 O ATOM 236 CB LEU A 16 66.143 1.150 -4.543 1.00 0.00 C ATOM 237 CG LEU A 16 64.889 1.248 -3.669 1.00 0.00 C ATOM 238 CD1 LEU A 16 63.824 2.096 -4.349 1.00 0.00 C ATOM 239 CD2 LEU A 16 64.350 -0.138 -3.350 1.00 0.00 C ATOM 0 H LEU A 16 68.325 1.291 -5.723 1.00 0.00 H new ATOM 0 HA LEU A 16 66.189 3.166 -5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 16 65.862 0.723 -5.506 1.00 0.00 H new ATOM 0 HB3 LEU A 16 66.838 0.453 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 16 65.162 1.733 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 16 62.942 2.153 -3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 16 64.213 3.100 -4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 16 63.553 1.644 -5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 16 63.459 -0.048 -2.728 1.00 0.00 H new ATOM 0 HD22 LEU A 16 64.095 -0.651 -4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 16 65.109 -0.709 -2.816 1.00 0.00 H new ATOM 251 N ALA A 17 66.629 4.112 -3.040 1.00 0.00 N ATOM 252 CA ALA A 17 66.910 4.750 -1.768 1.00 0.00 C ATOM 253 C ALA A 17 66.237 3.986 -0.636 1.00 0.00 C ATOM 254 O ALA A 17 65.022 3.762 -0.654 1.00 0.00 O ATOM 255 CB ALA A 17 66.449 6.199 -1.791 1.00 0.00 C ATOM 0 H ALA A 17 65.858 4.532 -3.559 1.00 0.00 H new ATOM 0 HA ALA A 17 67.987 4.737 -1.598 1.00 0.00 H new ATOM 0 HB1 ALA A 17 66.666 6.665 -0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 17 66.974 6.735 -2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 17 65.376 6.236 -1.978 1.00 0.00 H new ATOM 261 N VAL A 18 67.033 3.582 0.339 1.00 0.00 N ATOM 262 CA VAL A 18 66.544 2.793 1.455 1.00 0.00 C ATOM 263 C VAL A 18 67.130 3.305 2.763 1.00 0.00 C ATOM 264 O VAL A 18 68.200 3.914 2.782 1.00 0.00 O ATOM 265 CB VAL A 18 66.899 1.294 1.301 1.00 0.00 C ATOM 266 CG1 VAL A 18 66.187 0.683 0.104 1.00 0.00 C ATOM 267 CG2 VAL A 18 68.407 1.103 1.184 1.00 0.00 C ATOM 0 H VAL A 18 68.031 3.790 0.379 1.00 0.00 H new ATOM 0 HA VAL A 18 65.459 2.894 1.465 1.00 0.00 H new ATOM 0 HB VAL A 18 66.557 0.777 2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.455 -0.370 0.020 1.00 0.00 H new ATOM 0 HG12 VAL A 18 65.109 0.774 0.237 1.00 0.00 H new ATOM 0 HG13 VAL A 18 66.486 1.207 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 18 68.632 0.042 1.077 1.00 0.00 H new ATOM 0 HG22 VAL A 18 68.775 1.642 0.311 1.00 0.00 H new ATOM 0 HG23 VAL A 18 68.893 1.488 2.080 1.00 0.00 H new ATOM 277 N GLU A 19 66.425 3.073 3.851 1.00 0.00 N ATOM 278 CA GLU A 19 66.935 3.420 5.161 1.00 0.00 C ATOM 279 C GLU A 19 67.269 2.159 5.938 1.00 0.00 C ATOM 280 O GLU A 19 66.739 1.082 5.652 1.00 0.00 O ATOM 281 CB GLU A 19 65.932 4.276 5.935 1.00 0.00 C ATOM 282 CG GLU A 19 64.580 3.619 6.139 1.00 0.00 C ATOM 283 CD GLU A 19 63.661 4.468 6.984 1.00 0.00 C ATOM 284 OE1 GLU A 19 63.276 5.561 6.528 1.00 0.00 O ATOM 285 OE2 GLU A 19 63.353 4.067 8.123 1.00 0.00 O ATOM 0 H GLU A 19 65.499 2.646 3.854 1.00 0.00 H new ATOM 0 HA GLU A 19 67.843 4.008 5.030 1.00 0.00 H new ATOM 0 HB2 GLU A 19 66.355 4.520 6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 19 65.789 5.217 5.405 1.00 0.00 H new ATOM 0 HG2 GLU A 19 64.116 3.436 5.170 1.00 0.00 H new ATOM 0 HG3 GLU A 19 64.717 2.648 6.615 1.00 0.00 H new ATOM 292 N ILE A 20 68.154 2.297 6.909 1.00 0.00 N ATOM 293 CA ILE A 20 68.581 1.171 7.719 1.00 0.00 C ATOM 294 C ILE A 20 67.499 0.811 8.734 1.00 0.00 C ATOM 295 O ILE A 20 67.033 1.665 9.494 1.00 0.00 O ATOM 296 CB ILE A 20 69.923 1.461 8.449 1.00 0.00 C ATOM 297 CG1 ILE A 20 71.108 1.430 7.473 1.00 0.00 C ATOM 298 CG2 ILE A 20 70.156 0.469 9.582 1.00 0.00 C ATOM 299 CD1 ILE A 20 71.162 2.596 6.506 1.00 0.00 C ATOM 0 H ILE A 20 68.593 3.184 7.156 1.00 0.00 H new ATOM 0 HA ILE A 20 68.744 0.327 7.049 1.00 0.00 H new ATOM 0 HB ILE A 20 69.851 2.463 8.871 1.00 0.00 H new ATOM 0 HG12 ILE A 20 72.034 1.409 8.048 1.00 0.00 H new ATOM 0 HG13 ILE A 20 71.066 0.503 6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 20 71.101 0.695 10.075 1.00 0.00 H new ATOM 0 HG22 ILE A 20 69.343 0.544 10.304 1.00 0.00 H new ATOM 0 HG23 ILE A 20 70.190 -0.543 9.178 1.00 0.00 H new ATOM 0 HD11 ILE A 20 72.031 2.490 5.856 1.00 0.00 H new ATOM 0 HD12 ILE A 20 70.256 2.609 5.901 1.00 0.00 H new ATOM 0 HD13 ILE A 20 71.238 3.529 7.065 1.00 0.00 H new ATOM 499 N ARG A 34 69.570 5.307 9.772 1.00 0.00 N ATOM 500 CA ARG A 34 70.343 6.056 8.795 1.00 0.00 C ATOM 501 C ARG A 34 69.759 5.887 7.401 1.00 0.00 C ATOM 502 O ARG A 34 68.915 5.016 7.175 1.00 0.00 O ATOM 503 CB ARG A 34 71.803 5.603 8.817 1.00 0.00 C ATOM 504 CG ARG A 34 72.593 6.163 9.984 1.00 0.00 C ATOM 505 CD ARG A 34 72.762 7.667 9.855 1.00 0.00 C ATOM 506 NE ARG A 34 73.518 8.028 8.653 1.00 0.00 N ATOM 507 CZ ARG A 34 73.586 9.264 8.154 1.00 0.00 C ATOM 508 NH1 ARG A 34 72.863 10.246 8.678 1.00 0.00 N ATOM 509 NH2 ARG A 34 74.358 9.506 7.107 1.00 0.00 N ATOM 0 HA ARG A 34 70.298 7.113 9.059 1.00 0.00 H new ATOM 0 HB2 ARG A 34 71.837 4.514 8.855 1.00 0.00 H new ATOM 0 HB3 ARG A 34 72.283 5.904 7.886 1.00 0.00 H new ATOM 0 HG2 ARG A 34 72.083 5.930 10.919 1.00 0.00 H new ATOM 0 HG3 ARG A 34 73.572 5.686 10.027 1.00 0.00 H new ATOM 0 HD2 ARG A 34 71.781 8.142 9.824 1.00 0.00 H new ATOM 0 HD3 ARG A 34 73.275 8.052 10.736 1.00 0.00 H new ATOM 0 HE ARG A 34 74.024 7.288 8.167 1.00 0.00 H new ATOM 0 HH11 ARG A 34 72.248 10.060 9.470 1.00 0.00 H new ATOM 0 HH12 ARG A 34 72.923 11.187 8.289 1.00 0.00 H new ATOM 0 HH21 ARG A 34 74.897 8.750 6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 34 74.414 10.449 6.721 1.00 0.00 H new ATOM 523 N LYS A 35 70.213 6.714 6.475 1.00 0.00 N ATOM 524 CA LYS A 35 69.695 6.704 5.118 1.00 0.00 C ATOM 525 C LYS A 35 70.820 6.368 4.150 1.00 0.00 C ATOM 526 O LYS A 35 71.955 6.820 4.329 1.00 0.00 O ATOM 527 CB LYS A 35 69.090 8.071 4.773 1.00 0.00 C ATOM 528 CG LYS A 35 68.182 8.636 5.859 1.00 0.00 C ATOM 529 CD LYS A 35 66.893 7.840 6.010 1.00 0.00 C ATOM 530 CE LYS A 35 66.122 8.273 7.249 1.00 0.00 C ATOM 531 NZ LYS A 35 64.775 7.646 7.336 1.00 0.00 N ATOM 0 H LYS A 35 70.944 7.405 6.640 1.00 0.00 H new ATOM 0 HA LYS A 35 68.913 5.949 5.036 1.00 0.00 H new ATOM 0 HB2 LYS A 35 69.898 8.778 4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 35 68.521 7.983 3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 35 68.716 8.641 6.809 1.00 0.00 H new ATOM 0 HG3 LYS A 35 67.940 9.673 5.624 1.00 0.00 H new ATOM 0 HD2 LYS A 35 66.272 7.977 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 35 67.124 6.777 6.075 1.00 0.00 H new ATOM 0 HE2 LYS A 35 66.697 8.014 8.138 1.00 0.00 H new ATOM 0 HE3 LYS A 35 66.014 9.358 7.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 64.613 7.304 8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 64.049 8.349 7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 64.721 6.846 6.673 1.00 0.00 H new ATOM 545 N GLY A 36 70.512 5.569 3.139 1.00 0.00 N ATOM 546 CA GLY A 36 71.519 5.171 2.180 1.00 0.00 C ATOM 547 C GLY A 36 70.922 4.779 0.845 1.00 0.00 C ATOM 548 O GLY A 36 69.717 4.911 0.625 1.00 0.00 O ATOM 0 H GLY A 36 69.581 5.189 2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 36 72.222 5.991 2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 36 72.087 4.332 2.581 1.00 0.00 H new ATOM 552 N LYS A 37 71.767 4.299 -0.048 1.00 0.00 N ATOM 553 CA LYS A 37 71.322 3.863 -1.364 1.00 0.00 C ATOM 554 C LYS A 37 72.028 2.572 -1.758 1.00 0.00 C ATOM 555 O LYS A 37 73.241 2.446 -1.590 1.00 0.00 O ATOM 556 CB LYS A 37 71.580 4.965 -2.398 1.00 0.00 C ATOM 557 CG LYS A 37 71.162 4.604 -3.816 1.00 0.00 C ATOM 558 CD LYS A 37 71.171 5.828 -4.727 1.00 0.00 C ATOM 559 CE LYS A 37 72.541 6.492 -4.773 1.00 0.00 C ATOM 560 NZ LYS A 37 73.543 5.681 -5.515 1.00 0.00 N ATOM 0 H LYS A 37 72.769 4.200 0.112 1.00 0.00 H new ATOM 0 HA LYS A 37 70.250 3.668 -1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 37 71.047 5.865 -2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 37 72.643 5.208 -2.396 1.00 0.00 H new ATOM 0 HG2 LYS A 37 71.837 3.847 -4.215 1.00 0.00 H new ATOM 0 HG3 LYS A 37 70.164 4.166 -3.802 1.00 0.00 H new ATOM 0 HD2 LYS A 37 70.877 5.533 -5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 37 70.431 6.547 -4.376 1.00 0.00 H new ATOM 0 HE2 LYS A 37 72.451 7.471 -5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 37 72.895 6.658 -3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 74.457 6.176 -5.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 73.652 4.756 -5.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 73.222 5.543 -6.494 1.00 0.00 H new ATOM 574 N ILE A 38 71.265 1.610 -2.257 1.00 0.00 N ATOM 575 CA ILE A 38 71.824 0.329 -2.666 1.00 0.00 C ATOM 576 C ILE A 38 72.619 0.490 -3.956 1.00 0.00 C ATOM 577 O ILE A 38 72.081 0.925 -4.975 1.00 0.00 O ATOM 578 CB ILE A 38 70.720 -0.728 -2.868 1.00 0.00 C ATOM 579 CG1 ILE A 38 69.915 -0.898 -1.579 1.00 0.00 C ATOM 580 CG2 ILE A 38 71.322 -2.056 -3.307 1.00 0.00 C ATOM 581 CD1 ILE A 38 68.751 -1.854 -1.711 1.00 0.00 C ATOM 0 H ILE A 38 70.257 1.692 -2.389 1.00 0.00 H new ATOM 0 HA ILE A 38 72.485 -0.014 -1.870 1.00 0.00 H new ATOM 0 HB ILE A 38 70.048 -0.386 -3.655 1.00 0.00 H new ATOM 0 HG12 ILE A 38 70.579 -1.254 -0.791 1.00 0.00 H new ATOM 0 HG13 ILE A 38 69.540 0.076 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 38 70.527 -2.788 -3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 38 71.856 -1.920 -4.247 1.00 0.00 H new ATOM 0 HG23 ILE A 38 72.015 -2.411 -2.544 1.00 0.00 H new ATOM 0 HD11 ILE A 38 68.227 -1.924 -0.758 1.00 0.00 H new ATOM 0 HD12 ILE A 38 68.065 -1.489 -2.476 1.00 0.00 H new ATOM 0 HD13 ILE A 38 69.120 -2.840 -1.995 1.00 0.00 H new ATOM 593 N ILE A 39 73.894 0.135 -3.907 1.00 0.00 N ATOM 594 CA ILE A 39 74.787 0.345 -5.040 1.00 0.00 C ATOM 595 C ILE A 39 75.188 -0.970 -5.691 1.00 0.00 C ATOM 596 O ILE A 39 75.573 -1.003 -6.858 1.00 0.00 O ATOM 597 CB ILE A 39 76.061 1.113 -4.628 1.00 0.00 C ATOM 598 CG1 ILE A 39 76.758 0.420 -3.453 1.00 0.00 C ATOM 599 CG2 ILE A 39 75.720 2.552 -4.278 1.00 0.00 C ATOM 600 CD1 ILE A 39 78.063 1.071 -3.047 1.00 0.00 C ATOM 0 H ILE A 39 74.335 -0.300 -3.096 1.00 0.00 H new ATOM 0 HA ILE A 39 74.230 0.943 -5.761 1.00 0.00 H new ATOM 0 HB ILE A 39 76.749 1.117 -5.473 1.00 0.00 H new ATOM 0 HG12 ILE A 39 76.084 0.413 -2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 39 76.948 -0.620 -3.718 1.00 0.00 H new ATOM 0 HG21 ILE A 39 76.628 3.081 -3.989 1.00 0.00 H new ATOM 0 HG22 ILE A 39 75.275 3.041 -5.144 1.00 0.00 H new ATOM 0 HG23 ILE A 39 75.012 2.567 -3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 39 78.497 0.525 -2.210 1.00 0.00 H new ATOM 0 HD12 ILE A 39 78.755 1.055 -3.889 1.00 0.00 H new ATOM 0 HD13 ILE A 39 77.878 2.103 -2.750 1.00 0.00 H new ATOM 612 N GLU A 40 75.080 -2.057 -4.942 1.00 0.00 N ATOM 613 CA GLU A 40 75.499 -3.361 -5.435 1.00 0.00 C ATOM 614 C GLU A 40 74.624 -4.473 -4.881 1.00 0.00 C ATOM 615 O GLU A 40 74.094 -4.372 -3.770 1.00 0.00 O ATOM 616 CB GLU A 40 76.960 -3.632 -5.062 1.00 0.00 C ATOM 617 CG GLU A 40 77.954 -3.175 -6.115 1.00 0.00 C ATOM 618 CD GLU A 40 77.893 -4.031 -7.362 1.00 0.00 C ATOM 619 OE1 GLU A 40 77.035 -3.774 -8.232 1.00 0.00 O ATOM 620 OE2 GLU A 40 78.691 -4.984 -7.473 1.00 0.00 O ATOM 0 H GLU A 40 74.707 -2.063 -3.993 1.00 0.00 H new ATOM 0 HA GLU A 40 75.396 -3.346 -6.520 1.00 0.00 H new ATOM 0 HB2 GLU A 40 77.185 -3.130 -4.121 1.00 0.00 H new ATOM 0 HB3 GLU A 40 77.090 -4.701 -4.892 1.00 0.00 H new ATOM 0 HG2 GLU A 40 77.752 -2.137 -6.378 1.00 0.00 H new ATOM 0 HG3 GLU A 40 78.962 -3.209 -5.701 1.00 0.00 H new ATOM 627 N HIS A 41 74.456 -5.517 -5.680 1.00 0.00 N ATOM 628 CA HIS A 41 73.791 -6.729 -5.233 1.00 0.00 C ATOM 629 C HIS A 41 74.830 -7.788 -4.920 1.00 0.00 C ATOM 630 O HIS A 41 75.679 -8.096 -5.756 1.00 0.00 O ATOM 631 CB HIS A 41 72.821 -7.259 -6.296 1.00 0.00 C ATOM 632 CG HIS A 41 71.578 -6.443 -6.446 1.00 0.00 C ATOM 633 ND1 HIS A 41 70.915 -6.284 -7.645 1.00 0.00 N ATOM 634 CD2 HIS A 41 70.859 -5.758 -5.531 1.00 0.00 C ATOM 635 CE1 HIS A 41 69.843 -5.539 -7.456 1.00 0.00 C ATOM 636 NE2 HIS A 41 69.786 -5.207 -6.181 1.00 0.00 N ATOM 0 H HIS A 41 74.775 -5.547 -6.649 1.00 0.00 H new ATOM 0 HA HIS A 41 73.216 -6.493 -4.338 1.00 0.00 H new ATOM 0 HB2 HIS A 41 73.336 -7.298 -7.256 1.00 0.00 H new ATOM 0 HB3 HIS A 41 72.543 -8.282 -6.042 1.00 0.00 H new ATOM 0 HD2 HIS A 41 71.088 -5.662 -4.480 1.00 0.00 H new ATOM 0 HE1 HIS A 41 69.133 -5.250 -8.216 1.00 0.00 H new ATOM 0 HE2 HIS A 41 69.061 -4.634 -5.749 1.00 0.00 H new ATOM 645 N LEU A 42 74.770 -8.333 -3.721 1.00 0.00 N ATOM 646 CA LEU A 42 75.726 -9.340 -3.302 1.00 0.00 C ATOM 647 C LEU A 42 75.169 -10.726 -3.572 1.00 0.00 C ATOM 648 O LEU A 42 74.150 -10.871 -4.249 1.00 0.00 O ATOM 649 CB LEU A 42 76.057 -9.178 -1.818 1.00 0.00 C ATOM 650 CG LEU A 42 76.655 -7.823 -1.429 1.00 0.00 C ATOM 651 CD1 LEU A 42 76.887 -7.753 0.071 1.00 0.00 C ATOM 652 CD2 LEU A 42 77.957 -7.577 -2.180 1.00 0.00 C ATOM 0 H LEU A 42 74.069 -8.096 -3.019 1.00 0.00 H new ATOM 0 HA LEU A 42 76.645 -9.212 -3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 42 75.147 -9.335 -1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 42 76.757 -9.962 -1.530 1.00 0.00 H new ATOM 0 HG LEU A 42 75.945 -7.044 -1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 42 77.312 -6.783 0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 42 75.939 -7.883 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 42 77.577 -8.542 0.370 1.00 0.00 H new ATOM 0 HD21 LEU A 42 78.367 -6.609 -1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 42 78.672 -8.362 -1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 42 77.765 -7.583 -3.253 1.00 0.00 H new ATOM 664 N HIS A 43 75.854 -11.739 -3.067 1.00 0.00 N ATOM 665 CA HIS A 43 75.420 -13.122 -3.223 1.00 0.00 C ATOM 666 C HIS A 43 75.614 -13.860 -1.908 1.00 0.00 C ATOM 667 O HIS A 43 76.050 -15.014 -1.883 1.00 0.00 O ATOM 668 CB HIS A 43 76.212 -13.816 -4.338 1.00 0.00 C ATOM 669 CG HIS A 43 76.017 -13.211 -5.695 1.00 0.00 C ATOM 670 ND1 HIS A 43 75.139 -13.713 -6.630 1.00 0.00 N ATOM 671 CD2 HIS A 43 76.594 -12.130 -6.270 1.00 0.00 C ATOM 672 CE1 HIS A 43 75.182 -12.967 -7.720 1.00 0.00 C ATOM 673 NE2 HIS A 43 76.059 -11.997 -7.527 1.00 0.00 N ATOM 0 H HIS A 43 76.721 -11.630 -2.541 1.00 0.00 H new ATOM 0 HA HIS A 43 74.365 -13.134 -3.497 1.00 0.00 H new ATOM 0 HB2 HIS A 43 77.273 -13.787 -4.088 1.00 0.00 H new ATOM 0 HB3 HIS A 43 75.922 -14.866 -4.375 1.00 0.00 H new ATOM 0 HD2 HIS A 43 77.339 -11.489 -5.822 1.00 0.00 H new ATOM 0 HE1 HIS A 43 74.600 -13.123 -8.616 1.00 0.00 H new ATOM 0 HE2 HIS A 43 76.299 -11.270 -8.201 1.00 0.00 H new ATOM 682 N SER A 44 75.261 -13.195 -0.818 1.00 0.00 N ATOM 683 CA SER A 44 75.528 -13.707 0.511 1.00 0.00 C ATOM 684 C SER A 44 74.234 -14.026 1.250 1.00 0.00 C ATOM 685 O SER A 44 73.159 -13.537 0.900 1.00 0.00 O ATOM 686 CB SER A 44 76.367 -12.693 1.296 1.00 0.00 C ATOM 687 OG SER A 44 76.594 -13.124 2.628 1.00 0.00 O ATOM 0 H SER A 44 74.785 -12.293 -0.832 1.00 0.00 H new ATOM 0 HA SER A 44 76.089 -14.637 0.419 1.00 0.00 H new ATOM 0 HB2 SER A 44 77.323 -12.544 0.793 1.00 0.00 H new ATOM 0 HB3 SER A 44 75.858 -11.729 1.306 1.00 0.00 H new ATOM 0 HG SER A 44 77.133 -12.456 3.101 1.00 0.00 H new ATOM 693 N ALA A 45 74.349 -14.856 2.275 1.00 0.00 N ATOM 694 CA ALA A 45 73.202 -15.259 3.064 1.00 0.00 C ATOM 695 C ALA A 45 73.161 -14.483 4.370 1.00 0.00 C ATOM 696 O ALA A 45 72.178 -14.537 5.111 1.00 0.00 O ATOM 697 CB ALA A 45 73.237 -16.757 3.324 1.00 0.00 C ATOM 0 H ALA A 45 75.233 -15.265 2.579 1.00 0.00 H new ATOM 0 HA ALA A 45 72.295 -15.033 2.504 1.00 0.00 H new ATOM 0 HB1 ALA A 45 72.369 -17.044 3.918 1.00 0.00 H new ATOM 0 HB2 ALA A 45 73.220 -17.292 2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 45 74.148 -17.011 3.867 1.00 0.00 H new ATOM 703 N THR A 46 74.233 -13.758 4.651 1.00 0.00 N ATOM 704 CA THR A 46 74.295 -12.933 5.841 1.00 0.00 C ATOM 705 C THR A 46 73.867 -11.508 5.516 1.00 0.00 C ATOM 706 O THR A 46 72.995 -10.940 6.173 1.00 0.00 O ATOM 707 CB THR A 46 75.713 -12.926 6.446 1.00 0.00 C ATOM 708 OG1 THR A 46 76.681 -12.603 5.439 1.00 0.00 O ATOM 709 CG2 THR A 46 76.049 -14.279 7.056 1.00 0.00 C ATOM 0 H THR A 46 75.070 -13.726 4.069 1.00 0.00 H new ATOM 0 HA THR A 46 73.612 -13.358 6.577 1.00 0.00 H new ATOM 0 HB THR A 46 75.740 -12.170 7.231 1.00 0.00 H new ATOM 0 HG1 THR A 46 77.577 -12.600 5.836 1.00 0.00 H new ATOM 0 HG21 THR A 46 77.054 -14.249 7.476 1.00 0.00 H new ATOM 0 HG22 THR A 46 75.333 -14.511 7.844 1.00 0.00 H new ATOM 0 HG23 THR A 46 76.001 -15.048 6.285 1.00 0.00 H new ATOM 717 N TYR A 47 74.483 -10.951 4.482 1.00 0.00 N ATOM 718 CA TYR A 47 74.177 -9.607 4.012 1.00 0.00 C ATOM 719 C TYR A 47 74.289 -9.594 2.497 1.00 0.00 C ATOM 720 O TYR A 47 75.348 -9.896 1.955 1.00 0.00 O ATOM 721 CB TYR A 47 75.129 -8.575 4.632 1.00 0.00 C ATOM 722 CG TYR A 47 74.973 -8.427 6.131 1.00 0.00 C ATOM 723 CD1 TYR A 47 73.952 -7.652 6.669 1.00 0.00 C ATOM 724 CD2 TYR A 47 75.845 -9.060 7.008 1.00 0.00 C ATOM 725 CE1 TYR A 47 73.800 -7.516 8.035 1.00 0.00 C ATOM 726 CE2 TYR A 47 75.700 -8.929 8.377 1.00 0.00 C ATOM 727 CZ TYR A 47 74.679 -8.152 8.886 1.00 0.00 C ATOM 728 OH TYR A 47 74.532 -8.014 10.251 1.00 0.00 O ATOM 0 H TYR A 47 75.211 -11.420 3.944 1.00 0.00 H new ATOM 0 HA TYR A 47 73.165 -9.336 4.315 1.00 0.00 H new ATOM 0 HB2 TYR A 47 76.157 -8.862 4.409 1.00 0.00 H new ATOM 0 HB3 TYR A 47 74.959 -7.607 4.160 1.00 0.00 H new ATOM 0 HD1 TYR A 47 73.265 -7.147 6.006 1.00 0.00 H new ATOM 0 HD2 TYR A 47 76.649 -9.664 6.614 1.00 0.00 H new ATOM 0 HE1 TYR A 47 72.997 -6.915 8.435 1.00 0.00 H new ATOM 0 HE2 TYR A 47 76.383 -9.433 9.045 1.00 0.00 H new ATOM 0 HH TYR A 47 75.231 -8.526 10.709 1.00 0.00 H new ATOM 738 N ASP A 48 73.207 -9.244 1.817 1.00 0.00 N ATOM 739 CA ASP A 48 73.121 -9.485 0.377 1.00 0.00 C ATOM 740 C ASP A 48 72.996 -8.185 -0.419 1.00 0.00 C ATOM 741 O ASP A 48 72.864 -8.198 -1.644 1.00 0.00 O ATOM 742 CB ASP A 48 71.932 -10.404 0.090 1.00 0.00 C ATOM 743 CG ASP A 48 72.006 -11.051 -1.274 1.00 0.00 C ATOM 744 OD1 ASP A 48 73.030 -11.697 -1.570 1.00 0.00 O ATOM 745 OD2 ASP A 48 71.031 -10.940 -2.042 1.00 0.00 O ATOM 0 H ASP A 48 72.386 -8.799 2.227 1.00 0.00 H new ATOM 0 HA ASP A 48 74.046 -9.964 0.057 1.00 0.00 H new ATOM 0 HB2 ASP A 48 71.887 -11.181 0.853 1.00 0.00 H new ATOM 0 HB3 ASP A 48 71.009 -9.830 0.165 1.00 0.00 H new ATOM 750 N TYR A 49 73.045 -7.061 0.270 1.00 0.00 N ATOM 751 CA TYR A 49 72.947 -5.772 -0.391 1.00 0.00 C ATOM 752 C TYR A 49 74.071 -4.856 0.069 1.00 0.00 C ATOM 753 O TYR A 49 74.474 -4.896 1.228 1.00 0.00 O ATOM 754 CB TYR A 49 71.588 -5.123 -0.101 1.00 0.00 C ATOM 755 CG TYR A 49 70.410 -5.842 -0.727 1.00 0.00 C ATOM 756 CD1 TYR A 49 69.781 -6.895 -0.074 1.00 0.00 C ATOM 757 CD2 TYR A 49 69.925 -5.464 -1.970 1.00 0.00 C ATOM 758 CE1 TYR A 49 68.704 -7.551 -0.643 1.00 0.00 C ATOM 759 CE2 TYR A 49 68.849 -6.113 -2.547 1.00 0.00 C ATOM 760 CZ TYR A 49 68.240 -7.154 -1.879 1.00 0.00 C ATOM 761 OH TYR A 49 67.169 -7.800 -2.459 1.00 0.00 O ATOM 0 H TYR A 49 73.152 -7.013 1.283 1.00 0.00 H new ATOM 0 HA TYR A 49 73.038 -5.928 -1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 49 71.441 -5.080 0.978 1.00 0.00 H new ATOM 0 HB3 TYR A 49 71.605 -4.094 -0.461 1.00 0.00 H new ATOM 0 HD1 TYR A 49 70.140 -7.207 0.896 1.00 0.00 H new ATOM 0 HD2 TYR A 49 70.396 -4.648 -2.497 1.00 0.00 H new ATOM 0 HE1 TYR A 49 68.229 -8.369 -0.122 1.00 0.00 H new ATOM 0 HE2 TYR A 49 68.487 -5.806 -3.517 1.00 0.00 H new ATOM 0 HH TYR A 49 66.575 -8.143 -1.759 1.00 0.00 H new ATOM 771 N ALA A 50 74.582 -4.043 -0.842 1.00 0.00 N ATOM 772 CA ALA A 50 75.616 -3.080 -0.503 1.00 0.00 C ATOM 773 C ALA A 50 75.027 -1.683 -0.533 1.00 0.00 C ATOM 774 O ALA A 50 74.598 -1.206 -1.585 1.00 0.00 O ATOM 775 CB ALA A 50 76.791 -3.193 -1.461 1.00 0.00 C ATOM 0 H ALA A 50 74.297 -4.031 -1.821 1.00 0.00 H new ATOM 0 HA ALA A 50 75.988 -3.289 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 50 77.554 -2.463 -1.189 1.00 0.00 H new ATOM 0 HB2 ALA A 50 77.212 -4.197 -1.403 1.00 0.00 H new ATOM 0 HB3 ALA A 50 76.451 -3.000 -2.478 1.00 0.00 H new ATOM 781 N VAL A 51 74.983 -1.041 0.623 1.00 0.00 N ATOM 782 CA VAL A 51 74.333 0.248 0.748 1.00 0.00 C ATOM 783 C VAL A 51 75.338 1.333 1.104 1.00 0.00 C ATOM 784 O VAL A 51 76.113 1.190 2.050 1.00 0.00 O ATOM 785 CB VAL A 51 73.217 0.204 1.813 1.00 0.00 C ATOM 786 CG1 VAL A 51 72.538 1.558 1.954 1.00 0.00 C ATOM 787 CG2 VAL A 51 72.198 -0.869 1.464 1.00 0.00 C ATOM 0 H VAL A 51 75.391 -1.394 1.488 1.00 0.00 H new ATOM 0 HA VAL A 51 73.888 0.484 -0.218 1.00 0.00 H new ATOM 0 HB VAL A 51 73.673 -0.043 2.772 1.00 0.00 H new ATOM 0 HG11 VAL A 51 71.756 1.496 2.711 1.00 0.00 H new ATOM 0 HG12 VAL A 51 73.274 2.305 2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 51 72.096 1.845 1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 51 71.416 -0.889 2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 51 71.755 -0.648 0.493 1.00 0.00 H new ATOM 0 HG23 VAL A 51 72.691 -1.840 1.425 1.00 0.00 H new ATOM 797 N SER A 52 75.333 2.406 0.330 1.00 0.00 N ATOM 798 CA SER A 52 76.190 3.538 0.610 1.00 0.00 C ATOM 799 C SER A 52 75.450 4.538 1.489 1.00 0.00 C ATOM 800 O SER A 52 74.466 5.149 1.062 1.00 0.00 O ATOM 801 CB SER A 52 76.639 4.192 -0.698 1.00 0.00 C ATOM 802 OG SER A 52 75.522 4.546 -1.493 1.00 0.00 O ATOM 0 H SER A 52 74.744 2.513 -0.496 1.00 0.00 H new ATOM 0 HA SER A 52 77.077 3.197 1.143 1.00 0.00 H new ATOM 0 HB2 SER A 52 77.232 5.080 -0.481 1.00 0.00 H new ATOM 0 HB3 SER A 52 77.282 3.507 -1.251 1.00 0.00 H new ATOM 0 HG SER A 52 74.814 4.908 -0.920 1.00 0.00 H new ATOM 808 N ASP A 53 75.907 4.668 2.723 1.00 0.00 N ATOM 809 CA ASP A 53 75.320 5.597 3.678 1.00 0.00 C ATOM 810 C ASP A 53 75.636 7.026 3.245 1.00 0.00 C ATOM 811 O ASP A 53 76.611 7.252 2.528 1.00 0.00 O ATOM 812 CB ASP A 53 75.894 5.313 5.076 1.00 0.00 C ATOM 813 CG ASP A 53 75.278 6.154 6.179 1.00 0.00 C ATOM 814 OD1 ASP A 53 75.596 7.357 6.267 1.00 0.00 O ATOM 815 OD2 ASP A 53 74.500 5.608 6.984 1.00 0.00 O ATOM 0 H ASP A 53 76.694 4.134 3.092 1.00 0.00 H new ATOM 0 HA ASP A 53 74.238 5.472 3.712 1.00 0.00 H new ATOM 0 HB2 ASP A 53 75.746 4.259 5.311 1.00 0.00 H new ATOM 0 HB3 ASP A 53 76.970 5.487 5.058 1.00 0.00 H new ATOM 820 N GLU A 54 74.824 7.986 3.675 1.00 0.00 N ATOM 821 CA GLU A 54 75.029 9.383 3.297 1.00 0.00 C ATOM 822 C GLU A 54 76.317 9.954 3.891 1.00 0.00 C ATOM 823 O GLU A 54 76.739 11.053 3.530 1.00 0.00 O ATOM 824 CB GLU A 54 73.834 10.235 3.712 1.00 0.00 C ATOM 825 CG GLU A 54 72.534 9.761 3.098 1.00 0.00 C ATOM 826 CD GLU A 54 71.405 10.752 3.277 1.00 0.00 C ATOM 827 OE1 GLU A 54 71.180 11.210 4.416 1.00 0.00 O ATOM 828 OE2 GLU A 54 70.730 11.081 2.278 1.00 0.00 O ATOM 0 H GLU A 54 74.021 7.825 4.283 1.00 0.00 H new ATOM 0 HA GLU A 54 75.125 9.411 2.212 1.00 0.00 H new ATOM 0 HB2 GLU A 54 73.744 10.221 4.798 1.00 0.00 H new ATOM 0 HB3 GLU A 54 74.012 11.270 3.420 1.00 0.00 H new ATOM 0 HG2 GLU A 54 72.685 9.578 2.034 1.00 0.00 H new ATOM 0 HG3 GLU A 54 72.251 8.809 3.548 1.00 0.00 H new ATOM 835 N THR A 55 76.935 9.212 4.801 1.00 0.00 N ATOM 836 CA THR A 55 78.249 9.574 5.313 1.00 0.00 C ATOM 837 C THR A 55 79.330 9.179 4.314 1.00 0.00 C ATOM 838 O THR A 55 80.509 9.488 4.495 1.00 0.00 O ATOM 839 CB THR A 55 78.536 8.899 6.670 1.00 0.00 C ATOM 840 OG1 THR A 55 78.190 7.509 6.606 1.00 0.00 O ATOM 841 CG2 THR A 55 77.757 9.570 7.790 1.00 0.00 C ATOM 0 H THR A 55 76.547 8.357 5.199 1.00 0.00 H new ATOM 0 HA THR A 55 78.257 10.654 5.459 1.00 0.00 H new ATOM 0 HB THR A 55 79.600 9.001 6.883 1.00 0.00 H new ATOM 0 HG1 THR A 55 77.247 7.395 6.847 1.00 0.00 H new ATOM 0 HG21 THR A 55 77.978 9.074 8.735 1.00 0.00 H new ATOM 0 HG22 THR A 55 78.044 10.619 7.855 1.00 0.00 H new ATOM 0 HG23 THR A 55 76.689 9.498 7.584 1.00 0.00 H new ATOM 849 N GLY A 56 78.913 8.492 3.256 1.00 0.00 N ATOM 850 CA GLY A 56 79.842 8.058 2.232 1.00 0.00 C ATOM 851 C GLY A 56 80.477 6.720 2.553 1.00 0.00 C ATOM 852 O GLY A 56 81.487 6.347 1.956 1.00 0.00 O ATOM 0 H GLY A 56 77.942 8.227 3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 56 79.320 7.989 1.278 1.00 0.00 H new ATOM 0 HA3 GLY A 56 80.624 8.808 2.114 1.00 0.00 H new ATOM 856 N ASP A 57 79.888 5.997 3.496 1.00 0.00 N ATOM 857 CA ASP A 57 80.413 4.696 3.894 1.00 0.00 C ATOM 858 C ASP A 57 79.638 3.583 3.205 1.00 0.00 C ATOM 859 O ASP A 57 78.412 3.642 3.103 1.00 0.00 O ATOM 860 CB ASP A 57 80.330 4.521 5.411 1.00 0.00 C ATOM 861 CG ASP A 57 81.055 3.277 5.890 1.00 0.00 C ATOM 862 OD1 ASP A 57 82.263 3.373 6.191 1.00 0.00 O ATOM 863 OD2 ASP A 57 80.423 2.205 5.976 1.00 0.00 O ATOM 0 H ASP A 57 79.049 6.287 3.999 1.00 0.00 H new ATOM 0 HA ASP A 57 81.459 4.644 3.593 1.00 0.00 H new ATOM 0 HB2 ASP A 57 80.756 5.397 5.899 1.00 0.00 H new ATOM 0 HB3 ASP A 57 79.284 4.467 5.711 1.00 0.00 H new ATOM 868 N ILE A 58 80.353 2.581 2.717 1.00 0.00 N ATOM 869 CA ILE A 58 79.723 1.454 2.048 1.00 0.00 C ATOM 870 C ILE A 58 79.574 0.287 3.014 1.00 0.00 C ATOM 871 O ILE A 58 80.548 -0.398 3.333 1.00 0.00 O ATOM 872 CB ILE A 58 80.531 0.999 0.813 1.00 0.00 C ATOM 873 CG1 ILE A 58 80.724 2.172 -0.155 1.00 0.00 C ATOM 874 CG2 ILE A 58 79.832 -0.163 0.117 1.00 0.00 C ATOM 875 CD1 ILE A 58 81.569 1.834 -1.364 1.00 0.00 C ATOM 0 H ILE A 58 81.370 2.526 2.772 1.00 0.00 H new ATOM 0 HA ILE A 58 78.740 1.782 1.710 1.00 0.00 H new ATOM 0 HB ILE A 58 81.512 0.658 1.144 1.00 0.00 H new ATOM 0 HG12 ILE A 58 79.747 2.518 -0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 58 81.188 3.000 0.381 1.00 0.00 H new ATOM 0 HG21 ILE A 58 80.415 -0.471 -0.751 1.00 0.00 H new ATOM 0 HG22 ILE A 58 79.741 -1.000 0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 58 78.839 0.150 -0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 58 81.660 2.713 -2.001 1.00 0.00 H new ATOM 0 HD12 ILE A 58 82.560 1.517 -1.038 1.00 0.00 H new ATOM 0 HD13 ILE A 58 81.096 1.027 -1.924 1.00 0.00 H new ATOM 887 N THR A 59 78.353 0.068 3.473 1.00 0.00 N ATOM 888 CA THR A 59 78.082 -0.992 4.423 1.00 0.00 C ATOM 889 C THR A 59 77.195 -2.054 3.777 1.00 0.00 C ATOM 890 O THR A 59 76.381 -1.748 2.902 1.00 0.00 O ATOM 891 CB THR A 59 77.396 -0.442 5.694 1.00 0.00 C ATOM 892 OG1 THR A 59 78.095 0.714 6.182 1.00 0.00 O ATOM 893 CG2 THR A 59 77.354 -1.498 6.790 1.00 0.00 C ATOM 0 H THR A 59 77.534 0.612 3.201 1.00 0.00 H new ATOM 0 HA THR A 59 79.033 -1.437 4.714 1.00 0.00 H new ATOM 0 HB THR A 59 76.376 -0.166 5.426 1.00 0.00 H new ATOM 0 HG1 THR A 59 79.004 0.725 5.817 1.00 0.00 H new ATOM 0 HG21 THR A 59 76.867 -1.086 7.674 1.00 0.00 H new ATOM 0 HG22 THR A 59 76.795 -2.365 6.438 1.00 0.00 H new ATOM 0 HG23 THR A 59 78.370 -1.800 7.044 1.00 0.00 H new ATOM 901 N TYR A 60 77.362 -3.297 4.193 1.00 0.00 N ATOM 902 CA TYR A 60 76.585 -4.391 3.640 1.00 0.00 C ATOM 903 C TYR A 60 75.404 -4.704 4.549 1.00 0.00 C ATOM 904 O TYR A 60 75.567 -4.858 5.759 1.00 0.00 O ATOM 905 CB TYR A 60 77.466 -5.628 3.464 1.00 0.00 C ATOM 906 CG TYR A 60 78.750 -5.342 2.717 1.00 0.00 C ATOM 907 CD1 TYR A 60 78.745 -5.097 1.348 1.00 0.00 C ATOM 908 CD2 TYR A 60 79.971 -5.308 3.383 1.00 0.00 C ATOM 909 CE1 TYR A 60 79.917 -4.827 0.668 1.00 0.00 C ATOM 910 CE2 TYR A 60 81.146 -5.040 2.706 1.00 0.00 C ATOM 911 CZ TYR A 60 81.112 -4.800 1.350 1.00 0.00 C ATOM 912 OH TYR A 60 82.279 -4.527 0.674 1.00 0.00 O ATOM 0 H TYR A 60 78.030 -3.574 4.913 1.00 0.00 H new ATOM 0 HA TYR A 60 76.204 -4.095 2.662 1.00 0.00 H new ATOM 0 HB2 TYR A 60 77.707 -6.037 4.445 1.00 0.00 H new ATOM 0 HB3 TYR A 60 76.904 -6.393 2.929 1.00 0.00 H new ATOM 0 HD1 TYR A 60 77.810 -5.118 0.808 1.00 0.00 H new ATOM 0 HD2 TYR A 60 80.001 -5.494 4.446 1.00 0.00 H new ATOM 0 HE1 TYR A 60 79.895 -4.638 -0.395 1.00 0.00 H new ATOM 0 HE2 TYR A 60 82.086 -5.019 3.238 1.00 0.00 H new ATOM 0 HH TYR A 60 83.032 -4.545 1.301 1.00 0.00 H new ATOM 922 N PHE A 61 74.220 -4.784 3.966 1.00 0.00 N ATOM 923 CA PHE A 61 73.011 -5.020 4.735 1.00 0.00 C ATOM 924 C PHE A 61 72.216 -6.180 4.157 1.00 0.00 C ATOM 925 O PHE A 61 72.528 -6.694 3.080 1.00 0.00 O ATOM 926 CB PHE A 61 72.138 -3.763 4.778 1.00 0.00 C ATOM 927 CG PHE A 61 72.758 -2.621 5.530 1.00 0.00 C ATOM 928 CD1 PHE A 61 72.806 -2.634 6.913 1.00 0.00 C ATOM 929 CD2 PHE A 61 73.288 -1.536 4.855 1.00 0.00 C ATOM 930 CE1 PHE A 61 73.377 -1.586 7.610 1.00 0.00 C ATOM 931 CE2 PHE A 61 73.860 -0.484 5.544 1.00 0.00 C ATOM 932 CZ PHE A 61 73.903 -0.509 6.925 1.00 0.00 C ATOM 0 H PHE A 61 74.071 -4.689 2.962 1.00 0.00 H new ATOM 0 HA PHE A 61 73.311 -5.274 5.751 1.00 0.00 H new ATOM 0 HB2 PHE A 61 71.928 -3.443 3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 61 71.181 -4.012 5.237 1.00 0.00 H new ATOM 0 HD1 PHE A 61 72.393 -3.473 7.454 1.00 0.00 H new ATOM 0 HD2 PHE A 61 73.254 -1.511 3.776 1.00 0.00 H new ATOM 0 HE1 PHE A 61 73.412 -1.610 8.689 1.00 0.00 H new ATOM 0 HE2 PHE A 61 74.273 0.356 5.005 1.00 0.00 H new ATOM 0 HZ PHE A 61 74.347 0.312 7.467 1.00 0.00 H new ATOM 942 N LYS A 62 71.194 -6.591 4.887 1.00 0.00 N ATOM 943 CA LYS A 62 70.337 -7.680 4.470 1.00 0.00 C ATOM 944 C LYS A 62 69.016 -7.113 3.963 1.00 0.00 C ATOM 945 O LYS A 62 68.690 -5.960 4.243 1.00 0.00 O ATOM 946 CB LYS A 62 70.108 -8.631 5.646 1.00 0.00 C ATOM 947 CG LYS A 62 69.519 -9.978 5.264 1.00 0.00 C ATOM 948 CD LYS A 62 69.371 -10.864 6.486 1.00 0.00 C ATOM 949 CE LYS A 62 68.857 -12.246 6.129 1.00 0.00 C ATOM 950 NZ LYS A 62 68.687 -13.087 7.339 1.00 0.00 N ATOM 0 H LYS A 62 70.937 -6.178 5.784 1.00 0.00 H new ATOM 0 HA LYS A 62 70.809 -8.240 3.663 1.00 0.00 H new ATOM 0 HB2 LYS A 62 71.058 -8.796 6.154 1.00 0.00 H new ATOM 0 HB3 LYS A 62 69.443 -8.148 6.362 1.00 0.00 H new ATOM 0 HG2 LYS A 62 68.547 -9.835 4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 62 70.160 -10.466 4.530 1.00 0.00 H new ATOM 0 HD2 LYS A 62 70.335 -10.954 6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 62 68.687 -10.395 7.193 1.00 0.00 H new ATOM 0 HE2 LYS A 62 67.904 -12.158 5.608 1.00 0.00 H new ATOM 0 HE3 LYS A 62 69.553 -12.729 5.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 68.335 -14.026 7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 69.602 -13.189 7.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 68.005 -12.637 7.982 1.00 0.00 H new ATOM 964 N GLU A 63 68.263 -7.916 3.223 1.00 0.00 N ATOM 965 CA GLU A 63 67.017 -7.462 2.612 1.00 0.00 C ATOM 966 C GLU A 63 66.007 -6.977 3.651 1.00 0.00 C ATOM 967 O GLU A 63 65.245 -6.047 3.397 1.00 0.00 O ATOM 968 CB GLU A 63 66.415 -8.582 1.762 1.00 0.00 C ATOM 969 CG GLU A 63 66.174 -9.873 2.525 1.00 0.00 C ATOM 970 CD GLU A 63 65.879 -11.035 1.603 1.00 0.00 C ATOM 971 OE1 GLU A 63 64.763 -11.083 1.043 1.00 0.00 O ATOM 972 OE2 GLU A 63 66.769 -11.893 1.427 1.00 0.00 O ATOM 0 H GLU A 63 68.494 -8.891 3.030 1.00 0.00 H new ATOM 0 HA GLU A 63 67.253 -6.610 1.975 1.00 0.00 H new ATOM 0 HB2 GLU A 63 65.470 -8.238 1.342 1.00 0.00 H new ATOM 0 HB3 GLU A 63 67.081 -8.786 0.923 1.00 0.00 H new ATOM 0 HG2 GLU A 63 67.051 -10.105 3.130 1.00 0.00 H new ATOM 0 HG3 GLU A 63 65.340 -9.736 3.213 1.00 0.00 H new ATOM 979 N HIS A 64 66.013 -7.591 4.824 1.00 0.00 N ATOM 980 CA HIS A 64 65.070 -7.216 5.872 1.00 0.00 C ATOM 981 C HIS A 64 65.660 -6.124 6.762 1.00 0.00 C ATOM 982 O HIS A 64 64.954 -5.488 7.541 1.00 0.00 O ATOM 983 CB HIS A 64 64.676 -8.441 6.708 1.00 0.00 C ATOM 984 CG HIS A 64 63.583 -8.162 7.697 1.00 0.00 C ATOM 985 ND1 HIS A 64 63.617 -8.592 9.006 1.00 0.00 N ATOM 986 CD2 HIS A 64 62.419 -7.483 7.558 1.00 0.00 C ATOM 987 CE1 HIS A 64 62.526 -8.186 9.629 1.00 0.00 C ATOM 988 NE2 HIS A 64 61.782 -7.512 8.774 1.00 0.00 N ATOM 0 H HIS A 64 66.653 -8.344 5.075 1.00 0.00 H new ATOM 0 HA HIS A 64 64.171 -6.822 5.398 1.00 0.00 H new ATOM 0 HB2 HIS A 64 64.355 -9.240 6.039 1.00 0.00 H new ATOM 0 HB3 HIS A 64 65.554 -8.805 7.241 1.00 0.00 H new ATOM 0 HD2 HIS A 64 62.059 -7.007 6.658 1.00 0.00 H new ATOM 0 HE1 HIS A 64 62.284 -8.374 10.665 1.00 0.00 H new ATOM 0 HE2 HIS A 64 60.881 -7.082 8.982 1.00 0.00 H new ATOM 997 N GLU A 65 66.954 -5.894 6.616 1.00 0.00 N ATOM 998 CA GLU A 65 67.646 -4.885 7.403 1.00 0.00 C ATOM 999 C GLU A 65 67.548 -3.523 6.730 1.00 0.00 C ATOM 1000 O GLU A 65 68.208 -2.564 7.137 1.00 0.00 O ATOM 1001 CB GLU A 65 69.117 -5.268 7.605 1.00 0.00 C ATOM 1002 CG GLU A 65 69.400 -5.990 8.919 1.00 0.00 C ATOM 1003 CD GLU A 65 69.005 -7.456 8.926 1.00 0.00 C ATOM 1004 OE1 GLU A 65 68.009 -7.829 8.273 1.00 0.00 O ATOM 1005 OE2 GLU A 65 69.697 -8.252 9.596 1.00 0.00 O ATOM 0 H GLU A 65 67.550 -6.395 5.957 1.00 0.00 H new ATOM 0 HA GLU A 65 67.165 -4.829 8.380 1.00 0.00 H new ATOM 0 HB2 GLU A 65 69.432 -5.905 6.778 1.00 0.00 H new ATOM 0 HB3 GLU A 65 69.725 -4.365 7.561 1.00 0.00 H new ATOM 0 HG2 GLU A 65 70.464 -5.912 9.141 1.00 0.00 H new ATOM 0 HG3 GLU A 65 68.869 -5.479 9.722 1.00 0.00 H new ATOM 1012 N LEU A 66 66.700 -3.437 5.717 1.00 0.00 N ATOM 1013 CA LEU A 66 66.519 -2.206 4.969 1.00 0.00 C ATOM 1014 C LEU A 66 65.039 -1.893 4.804 1.00 0.00 C ATOM 1015 O LEU A 66 64.195 -2.791 4.810 1.00 0.00 O ATOM 1016 CB LEU A 66 67.175 -2.320 3.591 1.00 0.00 C ATOM 1017 CG LEU A 66 68.695 -2.485 3.601 1.00 0.00 C ATOM 1018 CD1 LEU A 66 69.205 -2.749 2.194 1.00 0.00 C ATOM 1019 CD2 LEU A 66 69.359 -1.246 4.179 1.00 0.00 C ATOM 0 H LEU A 66 66.123 -4.213 5.393 1.00 0.00 H new ATOM 0 HA LEU A 66 66.992 -1.397 5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 66 66.737 -3.170 3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 66 66.927 -1.429 3.014 1.00 0.00 H new ATOM 0 HG LEU A 66 68.948 -3.339 4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 66 70.289 -2.864 2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 66 68.750 -3.661 1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 66 68.942 -1.911 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 66 70.441 -1.379 4.179 1.00 0.00 H new ATOM 0 HD22 LEU A 66 69.101 -0.378 3.572 1.00 0.00 H new ATOM 0 HD23 LEU A 66 69.013 -1.091 5.201 1.00 0.00 H new ATOM 1031 N THR A 67 64.726 -0.618 4.680 1.00 0.00 N ATOM 1032 CA THR A 67 63.364 -0.192 4.399 1.00 0.00 C ATOM 1033 C THR A 67 63.348 0.809 3.241 1.00 0.00 C ATOM 1034 O THR A 67 63.996 1.852 3.309 1.00 0.00 O ATOM 1035 CB THR A 67 62.703 0.424 5.652 1.00 0.00 C ATOM 1036 OG1 THR A 67 62.655 -0.551 6.700 1.00 0.00 O ATOM 1037 CG2 THR A 67 61.294 0.923 5.351 1.00 0.00 C ATOM 0 H THR A 67 65.397 0.145 4.769 1.00 0.00 H new ATOM 0 HA THR A 67 62.787 -1.071 4.112 1.00 0.00 H new ATOM 0 HB THR A 67 63.304 1.277 5.966 1.00 0.00 H new ATOM 0 HG1 THR A 67 62.237 -0.157 7.494 1.00 0.00 H new ATOM 0 HG21 THR A 67 60.859 1.350 6.254 1.00 0.00 H new ATOM 0 HG22 THR A 67 61.336 1.685 4.573 1.00 0.00 H new ATOM 0 HG23 THR A 67 60.678 0.091 5.010 1.00 0.00 H new ATOM 1045 N PRO A 68 62.632 0.480 2.149 1.00 0.00 N ATOM 1046 CA PRO A 68 62.554 1.332 0.953 1.00 0.00 C ATOM 1047 C PRO A 68 61.777 2.623 1.196 1.00 0.00 C ATOM 1048 O PRO A 68 60.720 2.619 1.831 1.00 0.00 O ATOM 1049 CB PRO A 68 61.820 0.454 -0.065 1.00 0.00 C ATOM 1050 CG PRO A 68 61.024 -0.496 0.759 1.00 0.00 C ATOM 1051 CD PRO A 68 61.841 -0.753 1.997 1.00 0.00 C ATOM 0 HA PRO A 68 63.542 1.656 0.628 1.00 0.00 H new ATOM 0 HB2 PRO A 68 61.178 1.051 -0.712 1.00 0.00 H new ATOM 0 HB3 PRO A 68 62.521 -0.074 -0.711 1.00 0.00 H new ATOM 0 HG2 PRO A 68 60.052 -0.073 1.013 1.00 0.00 H new ATOM 0 HG3 PRO A 68 60.836 -1.422 0.216 1.00 0.00 H new ATOM 0 HD2 PRO A 68 61.208 -0.933 2.866 1.00 0.00 H new ATOM 0 HD3 PRO A 68 62.480 -1.628 1.882 1.00 0.00 H new ATOM 1059 N LEU A 69 62.292 3.724 0.669 1.00 0.00 N ATOM 1060 CA LEU A 69 61.698 5.034 0.900 1.00 0.00 C ATOM 1061 C LEU A 69 60.614 5.363 -0.127 1.00 0.00 C ATOM 1062 O LEU A 69 60.896 5.970 -1.160 1.00 0.00 O ATOM 1063 CB LEU A 69 62.782 6.117 0.882 1.00 0.00 C ATOM 1064 CG LEU A 69 63.875 5.963 1.943 1.00 0.00 C ATOM 1065 CD1 LEU A 69 64.952 7.019 1.758 1.00 0.00 C ATOM 1066 CD2 LEU A 69 63.271 6.053 3.336 1.00 0.00 C ATOM 0 H LEU A 69 63.122 3.737 0.077 1.00 0.00 H new ATOM 0 HA LEU A 69 61.225 5.008 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 69 63.251 6.123 -0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 69 62.305 7.088 1.013 1.00 0.00 H new ATOM 0 HG LEU A 69 64.337 4.982 1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 69 65.720 6.893 2.521 1.00 0.00 H new ATOM 0 HD12 LEU A 69 65.401 6.912 0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 69 64.509 8.011 1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 69 64.058 5.942 4.082 1.00 0.00 H new ATOM 0 HD22 LEU A 69 62.787 7.022 3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 69 62.534 5.260 3.465 1.00 0.00 H new