USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 314 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 8 THR OG1 : rot 180:sc= 0.832 USER MOD Set 1.2: A 10 SER OG : rot 88:sc= 0.941 USER MOD Single : A 4 THR OG1 : rot 35:sc= 0.0558 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc=-0.000468 (180deg=-0.345) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.195 K(o=-0.19,f=-2.7) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.00903) USER MOD Single : A 33 ASN : amide:sc= -1.5 K(o=-1.5,f=-7.1!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.11 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.92! K(o=-1.9!,f=-0.035) USER MOD Single : A 41 ASN : amide:sc= -2.97 K(o=-3,f=-1.5) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 50 ASN : amide:sc= -1.41! C(o=-1.4!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 5.077 -3.155 -7.939 1.00 61.24 N ATOM 55 CA THR A 4 3.987 -3.289 -8.898 1.00 22.34 C ATOM 56 C THR A 4 4.040 -4.638 -9.606 1.00 24.24 C ATOM 57 O THR A 4 4.993 -4.935 -10.326 1.00 34.23 O ATOM 58 CB THR A 4 4.025 -2.167 -9.952 1.00 71.00 C ATOM 59 OG1 THR A 4 3.918 -0.890 -9.313 1.00 32.33 O ATOM 60 CG2 THR A 4 2.896 -2.332 -10.959 1.00 23.14 C ATOM 0 HA THR A 4 3.058 -3.215 -8.333 1.00 22.34 H new ATOM 0 HB THR A 4 4.976 -2.229 -10.482 1.00 71.00 H new ATOM 0 HG1 THR A 4 4.382 -0.916 -8.450 1.00 32.33 H new ATOM 0 HG21 THR A 4 2.943 -1.528 -11.694 1.00 23.14 H new ATOM 0 HG22 THR A 4 2.997 -3.292 -11.465 1.00 23.14 H new ATOM 0 HG23 THR A 4 1.938 -2.294 -10.441 1.00 23.14 H new ATOM 68 N GLY A 5 3.010 -5.452 -9.396 1.00 61.44 N ATOM 69 CA GLY A 5 2.959 -6.761 -10.023 1.00 5.45 C ATOM 70 C GLY A 5 1.814 -6.888 -11.007 1.00 33.44 C ATOM 71 O GLY A 5 0.958 -6.007 -11.093 1.00 60.42 O ATOM 0 H GLY A 5 2.210 -5.229 -8.803 1.00 61.44 H new ATOM 0 HA2 GLY A 5 3.900 -6.950 -10.539 1.00 5.45 H new ATOM 0 HA3 GLY A 5 2.859 -7.526 -9.253 1.00 5.45 H new ATOM 75 N LYS A 6 1.796 -7.988 -11.753 1.00 4.15 N ATOM 76 CA LYS A 6 0.748 -8.229 -12.736 1.00 73.05 C ATOM 77 C LYS A 6 0.445 -9.719 -12.854 1.00 74.34 C ATOM 78 O LYS A 6 1.354 -10.540 -12.985 1.00 55.34 O ATOM 79 CB LYS A 6 1.162 -7.673 -14.101 1.00 0.44 C ATOM 80 CG LYS A 6 2.656 -7.434 -14.232 1.00 24.22 C ATOM 81 CD LYS A 6 3.018 -6.906 -15.610 1.00 12.21 C ATOM 82 CE LYS A 6 4.361 -7.444 -16.078 1.00 41.24 C ATOM 83 NZ LYS A 6 5.092 -6.456 -16.920 1.00 14.45 N ATOM 0 H LYS A 6 2.497 -8.727 -11.695 1.00 4.15 H new ATOM 0 HA LYS A 6 -0.154 -7.718 -12.400 1.00 73.05 H new ATOM 0 HB2 LYS A 6 0.844 -8.368 -14.879 1.00 0.44 H new ATOM 0 HB3 LYS A 6 0.636 -6.735 -14.277 1.00 0.44 H new ATOM 0 HG2 LYS A 6 2.979 -6.722 -13.472 1.00 24.22 H new ATOM 0 HG3 LYS A 6 3.192 -8.365 -14.046 1.00 24.22 H new ATOM 0 HD2 LYS A 6 2.244 -7.187 -16.324 1.00 12.21 H new ATOM 0 HD3 LYS A 6 3.049 -5.817 -15.587 1.00 12.21 H new ATOM 0 HE2 LYS A 6 4.970 -7.704 -15.212 1.00 41.24 H new ATOM 0 HE3 LYS A 6 4.207 -8.361 -16.646 1.00 41.24 H new ATOM 0 HZ1 LYS A 6 6.002 -6.861 -17.219 1.00 14.45 H new ATOM 0 HZ2 LYS A 6 4.523 -6.227 -17.760 1.00 14.45 H new ATOM 0 HZ3 LYS A 6 5.262 -5.590 -16.370 1.00 14.45 H new ATOM 97 N CYS A 7 -0.838 -10.063 -12.809 1.00 12.04 N ATOM 98 CA CYS A 7 -1.262 -11.454 -12.911 1.00 62.13 C ATOM 99 C CYS A 7 -2.191 -11.653 -14.105 1.00 53.01 C ATOM 100 O CYS A 7 -2.996 -10.780 -14.432 1.00 74.33 O ATOM 101 CB CYS A 7 -1.965 -11.891 -11.625 1.00 34.11 C ATOM 102 SG CYS A 7 -3.676 -12.466 -11.872 1.00 33.04 S ATOM 0 H CYS A 7 -1.603 -9.396 -12.702 1.00 12.04 H new ATOM 0 HA CYS A 7 -0.374 -12.069 -13.058 1.00 62.13 H new ATOM 0 HB2 CYS A 7 -1.387 -12.691 -11.162 1.00 34.11 H new ATOM 0 HB3 CYS A 7 -1.971 -11.056 -10.925 1.00 34.11 H new ATOM 107 N THR A 8 -2.075 -12.808 -14.753 1.00 64.01 N ATOM 108 CA THR A 8 -2.903 -13.122 -15.911 1.00 25.04 C ATOM 109 C THR A 8 -4.038 -14.067 -15.534 1.00 63.34 C ATOM 110 O THR A 8 -3.803 -15.176 -15.053 1.00 40.10 O ATOM 111 CB THR A 8 -2.071 -13.760 -17.039 1.00 72.15 C ATOM 112 OG1 THR A 8 -2.922 -14.109 -18.137 1.00 61.22 O ATOM 113 CG2 THR A 8 -1.343 -15.000 -16.541 1.00 53.53 C ATOM 0 H THR A 8 -1.415 -13.542 -14.495 1.00 64.01 H new ATOM 0 HA THR A 8 -3.321 -12.180 -16.267 1.00 25.04 H new ATOM 0 HB THR A 8 -1.330 -13.032 -17.370 1.00 72.15 H new ATOM 0 HG1 THR A 8 -2.386 -14.513 -18.851 1.00 61.22 H new ATOM 0 HG21 THR A 8 -0.762 -15.433 -17.356 1.00 53.53 H new ATOM 0 HG22 THR A 8 -0.675 -14.726 -15.725 1.00 53.53 H new ATOM 0 HG23 THR A 8 -2.070 -15.730 -16.186 1.00 53.53 H new ATOM 121 N LYS A 9 -5.270 -13.623 -15.757 1.00 41.13 N ATOM 122 CA LYS A 9 -6.443 -14.430 -15.444 1.00 12.32 C ATOM 123 C LYS A 9 -6.438 -15.730 -16.241 1.00 73.03 C ATOM 124 O LYS A 9 -7.161 -16.672 -15.915 1.00 44.12 O ATOM 125 CB LYS A 9 -7.722 -13.643 -15.739 1.00 13.02 C ATOM 126 CG LYS A 9 -8.934 -14.141 -14.969 1.00 44.34 C ATOM 127 CD LYS A 9 -10.191 -14.099 -15.822 1.00 30.45 C ATOM 128 CE LYS A 9 -10.364 -15.381 -16.623 1.00 1.25 C ATOM 129 NZ LYS A 9 -9.814 -15.252 -18.000 1.00 71.05 N ATOM 0 H LYS A 9 -5.482 -12.708 -16.154 1.00 41.13 H new ATOM 0 HA LYS A 9 -6.411 -14.676 -14.383 1.00 12.32 H new ATOM 0 HB2 LYS A 9 -7.556 -12.593 -15.499 1.00 13.02 H new ATOM 0 HB3 LYS A 9 -7.933 -13.696 -16.807 1.00 13.02 H new ATOM 0 HG2 LYS A 9 -8.757 -15.162 -14.630 1.00 44.34 H new ATOM 0 HG3 LYS A 9 -9.077 -13.530 -14.078 1.00 44.34 H new ATOM 0 HD2 LYS A 9 -11.061 -13.948 -15.183 1.00 30.45 H new ATOM 0 HD3 LYS A 9 -10.143 -13.248 -16.501 1.00 30.45 H new ATOM 0 HE2 LYS A 9 -9.865 -16.201 -16.108 1.00 1.25 H new ATOM 0 HE3 LYS A 9 -11.422 -15.636 -16.677 1.00 1.25 H new ATOM 0 HZ1 LYS A 9 -10.194 -16.013 -18.598 1.00 71.05 H new ATOM 0 HZ2 LYS A 9 -10.086 -14.330 -18.397 1.00 71.05 H new ATOM 0 HZ3 LYS A 9 -8.777 -15.323 -17.968 1.00 71.05 H new ATOM 143 N SER A 10 -5.619 -15.775 -17.287 1.00 4.24 N ATOM 144 CA SER A 10 -5.522 -16.959 -18.132 1.00 24.12 C ATOM 145 C SER A 10 -4.945 -18.137 -17.352 1.00 74.12 C ATOM 146 O SER A 10 -5.445 -19.259 -17.440 1.00 64.21 O ATOM 147 CB SER A 10 -4.651 -16.668 -19.356 1.00 20.22 C ATOM 148 OG SER A 10 -4.828 -15.335 -19.803 1.00 35.23 O ATOM 0 H SER A 10 -5.013 -15.005 -17.569 1.00 4.24 H new ATOM 0 HA SER A 10 -6.526 -17.222 -18.464 1.00 24.12 H new ATOM 0 HB2 SER A 10 -3.603 -16.836 -19.108 1.00 20.22 H new ATOM 0 HB3 SER A 10 -4.904 -17.361 -20.159 1.00 20.22 H new ATOM 0 HG SER A 10 -4.211 -14.744 -19.323 1.00 35.23 H new ATOM 154 N LYS A 11 -3.890 -17.874 -16.589 1.00 14.35 N ATOM 155 CA LYS A 11 -3.245 -18.910 -15.791 1.00 43.31 C ATOM 156 C LYS A 11 -3.555 -18.728 -14.309 1.00 1.22 C ATOM 157 O LYS A 11 -3.280 -19.609 -13.495 1.00 40.51 O ATOM 158 CB LYS A 11 -1.731 -18.884 -16.013 1.00 42.42 C ATOM 159 CG LYS A 11 -1.283 -19.657 -17.241 1.00 42.14 C ATOM 160 CD LYS A 11 0.123 -20.209 -17.071 1.00 35.02 C ATOM 161 CE LYS A 11 0.437 -21.265 -18.119 1.00 23.42 C ATOM 162 NZ LYS A 11 0.446 -22.637 -17.539 1.00 2.12 N ATOM 0 H LYS A 11 -3.463 -16.951 -16.506 1.00 14.35 H new ATOM 0 HA LYS A 11 -3.637 -19.876 -16.110 1.00 43.31 H new ATOM 0 HB2 LYS A 11 -1.404 -17.849 -16.106 1.00 42.42 H new ATOM 0 HB3 LYS A 11 -1.236 -19.297 -15.134 1.00 42.42 H new ATOM 0 HG2 LYS A 11 -1.976 -20.477 -17.429 1.00 42.14 H new ATOM 0 HG3 LYS A 11 -1.316 -19.005 -18.114 1.00 42.14 H new ATOM 0 HD2 LYS A 11 0.846 -19.396 -17.144 1.00 35.02 H new ATOM 0 HD3 LYS A 11 0.228 -20.640 -16.075 1.00 35.02 H new ATOM 0 HE2 LYS A 11 -0.302 -21.214 -18.919 1.00 23.42 H new ATOM 0 HE3 LYS A 11 1.408 -21.054 -18.568 1.00 23.42 H new ATOM 0 HZ1 LYS A 11 0.664 -23.328 -18.285 1.00 2.12 H new ATOM 0 HZ2 LYS A 11 1.168 -22.694 -16.793 1.00 2.12 H new ATOM 0 HZ3 LYS A 11 -0.488 -22.849 -17.133 1.00 2.12 H new ATOM 176 N ASN A 12 -4.130 -17.580 -13.966 1.00 13.13 N ATOM 177 CA ASN A 12 -4.479 -17.283 -12.581 1.00 22.41 C ATOM 178 C ASN A 12 -3.229 -17.207 -11.710 1.00 4.21 C ATOM 179 O ASN A 12 -3.202 -17.735 -10.599 1.00 4.22 O ATOM 180 CB ASN A 12 -5.431 -18.349 -12.034 1.00 1.25 C ATOM 181 CG ASN A 12 -6.648 -17.745 -11.360 1.00 20.13 C ATOM 182 OD1 ASN A 12 -7.253 -16.804 -11.874 1.00 30.15 O ATOM 183 ND2 ASN A 12 -7.012 -18.285 -10.203 1.00 33.44 N ATOM 0 H ASN A 12 -4.364 -16.840 -14.628 1.00 13.13 H new ATOM 0 HA ASN A 12 -4.977 -16.314 -12.557 1.00 22.41 H new ATOM 0 HB2 ASN A 12 -5.754 -18.997 -12.849 1.00 1.25 H new ATOM 0 HB3 ASN A 12 -4.898 -18.977 -11.320 1.00 1.25 H new ATOM 0 HD21 ASN A 12 -7.823 -17.921 -9.703 1.00 33.44 H new ATOM 0 HD22 ASN A 12 -6.481 -19.064 -9.814 1.00 33.44 H new ATOM 190 N GLU A 13 -2.196 -16.545 -12.223 1.00 31.01 N ATOM 191 CA GLU A 13 -0.943 -16.400 -11.491 1.00 51.34 C ATOM 192 C GLU A 13 -0.388 -14.986 -11.638 1.00 51.23 C ATOM 193 O GLU A 13 -0.674 -14.293 -12.615 1.00 51.40 O ATOM 194 CB GLU A 13 0.085 -17.417 -11.990 1.00 22.32 C ATOM 195 CG GLU A 13 -0.523 -18.750 -12.394 1.00 54.51 C ATOM 196 CD GLU A 13 0.514 -19.740 -12.885 1.00 44.14 C ATOM 197 OE1 GLU A 13 0.463 -20.913 -12.459 1.00 54.22 O ATOM 198 OE2 GLU A 13 1.378 -19.343 -13.695 1.00 51.31 O ATOM 0 H GLU A 13 -2.202 -16.101 -13.141 1.00 31.01 H new ATOM 0 HA GLU A 13 -1.144 -16.585 -10.436 1.00 51.34 H new ATOM 0 HB2 GLU A 13 0.615 -16.996 -12.844 1.00 22.32 H new ATOM 0 HB3 GLU A 13 0.825 -17.587 -11.208 1.00 22.32 H new ATOM 0 HG2 GLU A 13 -1.052 -19.177 -11.542 1.00 54.51 H new ATOM 0 HG3 GLU A 13 -1.262 -18.585 -13.178 1.00 54.51 H new ATOM 205 N CYS A 14 0.407 -14.564 -10.661 1.00 32.05 N ATOM 206 CA CYS A 14 1.002 -13.233 -10.678 1.00 71.34 C ATOM 207 C CYS A 14 2.525 -13.318 -10.630 1.00 13.35 C ATOM 208 O CYS A 14 3.089 -14.342 -10.243 1.00 41.45 O ATOM 209 CB CYS A 14 0.488 -12.406 -9.498 1.00 71.04 C ATOM 210 SG CYS A 14 0.509 -10.607 -9.786 1.00 71.33 S ATOM 0 H CYS A 14 0.655 -15.125 -9.846 1.00 32.05 H new ATOM 0 HA CYS A 14 0.712 -12.744 -11.608 1.00 71.34 H new ATOM 0 HB2 CYS A 14 -0.532 -12.715 -9.269 1.00 71.04 H new ATOM 0 HB3 CYS A 14 1.094 -12.630 -8.620 1.00 71.04 H new ATOM 370 N PHE A 25 6.667 -16.679 -10.648 1.00 2.43 N ATOM 371 CA PHE A 25 5.219 -16.718 -10.815 1.00 1.41 C ATOM 372 C PHE A 25 4.562 -17.508 -9.687 1.00 4.54 C ATOM 373 O PHE A 25 5.050 -18.566 -9.290 1.00 63.44 O ATOM 374 CB PHE A 25 4.857 -17.339 -12.166 1.00 10.15 C ATOM 375 CG PHE A 25 5.619 -18.597 -12.471 1.00 4.54 C ATOM 376 CD1 PHE A 25 5.146 -19.829 -12.050 1.00 11.21 C ATOM 377 CD2 PHE A 25 6.810 -18.546 -13.178 1.00 30.34 C ATOM 378 CE1 PHE A 25 5.845 -20.988 -12.329 1.00 72.13 C ATOM 379 CE2 PHE A 25 7.513 -19.702 -13.460 1.00 71.23 C ATOM 380 CZ PHE A 25 7.030 -20.924 -13.035 1.00 25.45 C ATOM 0 HA PHE A 25 4.847 -15.694 -10.782 1.00 1.41 H new ATOM 0 HB2 PHE A 25 3.789 -17.558 -12.182 1.00 10.15 H new ATOM 0 HB3 PHE A 25 5.045 -16.610 -12.954 1.00 10.15 H new ATOM 0 HD1 PHE A 25 4.220 -19.884 -11.497 1.00 11.21 H new ATOM 0 HD2 PHE A 25 7.193 -17.593 -13.512 1.00 30.34 H new ATOM 0 HE1 PHE A 25 5.465 -21.942 -11.995 1.00 72.13 H new ATOM 0 HE2 PHE A 25 8.440 -19.650 -14.012 1.00 71.23 H new ATOM 0 HZ PHE A 25 7.578 -21.828 -13.254 1.00 25.45 H new ATOM 390 N ILE A 26 3.454 -16.984 -9.174 1.00 31.44 N ATOM 391 CA ILE A 26 2.730 -17.640 -8.092 1.00 20.22 C ATOM 392 C ILE A 26 1.285 -17.921 -8.489 1.00 33.34 C ATOM 393 O ILE A 26 0.554 -17.018 -8.897 1.00 63.43 O ATOM 394 CB ILE A 26 2.742 -16.788 -6.809 1.00 32.11 C ATOM 395 CG1 ILE A 26 1.970 -17.496 -5.693 1.00 42.03 C ATOM 396 CG2 ILE A 26 2.149 -15.414 -7.081 1.00 1.44 C ATOM 397 CD1 ILE A 26 2.547 -18.844 -5.320 1.00 44.44 C ATOM 0 H ILE A 26 3.038 -16.108 -9.490 1.00 31.44 H new ATOM 0 HA ILE A 26 3.241 -18.583 -7.897 1.00 20.22 H new ATOM 0 HB ILE A 26 3.775 -16.659 -6.485 1.00 32.11 H new ATOM 0 HG12 ILE A 26 1.958 -16.858 -4.809 1.00 42.03 H new ATOM 0 HG13 ILE A 26 0.934 -17.627 -6.006 1.00 42.03 H new ATOM 0 HG21 ILE A 26 2.164 -14.823 -6.165 1.00 1.44 H new ATOM 0 HG22 ILE A 26 2.737 -14.909 -7.848 1.00 1.44 H new ATOM 0 HG23 ILE A 26 1.121 -15.523 -7.425 1.00 1.44 H new ATOM 0 HD11 ILE A 26 1.950 -19.288 -4.523 1.00 44.44 H new ATOM 0 HD12 ILE A 26 2.534 -19.499 -6.191 1.00 44.44 H new ATOM 0 HD13 ILE A 26 3.574 -18.718 -4.976 1.00 44.44 H new ATOM 409 N LYS A 27 0.877 -19.180 -8.364 1.00 11.32 N ATOM 410 CA LYS A 27 -0.482 -19.581 -8.706 1.00 73.50 C ATOM 411 C LYS A 27 -1.447 -19.263 -7.568 1.00 3.10 C ATOM 412 O LYS A 27 -1.129 -19.468 -6.396 1.00 34.10 O ATOM 413 CB LYS A 27 -0.529 -21.078 -9.024 1.00 50.44 C ATOM 414 CG LYS A 27 -0.379 -21.965 -7.801 1.00 13.12 C ATOM 415 CD LYS A 27 -0.173 -23.420 -8.189 1.00 14.45 C ATOM 416 CE LYS A 27 -1.206 -24.323 -7.532 1.00 53.12 C ATOM 417 NZ LYS A 27 -0.857 -25.763 -7.679 1.00 70.03 N ATOM 0 H LYS A 27 1.469 -19.940 -8.028 1.00 11.32 H new ATOM 0 HA LYS A 27 -0.789 -19.018 -9.587 1.00 73.50 H new ATOM 0 HB2 LYS A 27 -1.475 -21.307 -9.515 1.00 50.44 H new ATOM 0 HB3 LYS A 27 0.264 -21.315 -9.734 1.00 50.44 H new ATOM 0 HG2 LYS A 27 0.467 -21.623 -7.204 1.00 13.12 H new ATOM 0 HG3 LYS A 27 -1.267 -21.877 -7.175 1.00 13.12 H new ATOM 0 HD2 LYS A 27 -0.236 -23.521 -9.272 1.00 14.45 H new ATOM 0 HD3 LYS A 27 0.828 -23.738 -7.897 1.00 14.45 H new ATOM 0 HE2 LYS A 27 -1.285 -24.075 -6.474 1.00 53.12 H new ATOM 0 HE3 LYS A 27 -2.184 -24.139 -7.976 1.00 53.12 H new ATOM 0 HZ1 LYS A 27 -1.585 -26.345 -7.218 1.00 70.03 H new ATOM 0 HZ2 LYS A 27 -0.807 -26.007 -8.689 1.00 70.03 H new ATOM 0 HZ3 LYS A 27 0.065 -25.944 -7.233 1.00 70.03 H new ATOM 431 N CYS A 28 -2.626 -18.762 -7.920 1.00 43.45 N ATOM 432 CA CYS A 28 -3.637 -18.416 -6.929 1.00 53.43 C ATOM 433 C CYS A 28 -4.905 -19.239 -7.136 1.00 33.22 C ATOM 434 O CYS A 28 -5.417 -19.369 -8.248 1.00 64.42 O ATOM 435 CB CYS A 28 -3.967 -16.924 -7.006 1.00 11.40 C ATOM 436 SG CYS A 28 -2.933 -15.877 -5.932 1.00 21.45 S ATOM 0 H CYS A 28 -2.905 -18.586 -8.885 1.00 43.45 H new ATOM 0 HA CYS A 28 -3.234 -18.642 -5.942 1.00 53.43 H new ATOM 0 HB2 CYS A 28 -3.854 -16.591 -8.038 1.00 11.40 H new ATOM 0 HB3 CYS A 28 -5.013 -16.780 -6.737 1.00 11.40 H new ATOM 441 N PRO A 29 -5.426 -19.809 -6.039 1.00 3.03 N ATOM 442 CA PRO A 29 -6.640 -20.629 -6.073 1.00 54.00 C ATOM 443 C PRO A 29 -7.890 -19.802 -6.356 1.00 31.31 C ATOM 444 O PRO A 29 -7.803 -18.658 -6.802 1.00 64.23 O ATOM 445 CB PRO A 29 -6.703 -21.229 -4.666 1.00 52.11 C ATOM 446 CG PRO A 29 -5.955 -20.266 -3.810 1.00 63.42 C ATOM 447 CD PRO A 29 -4.869 -19.696 -4.680 1.00 61.12 C ATOM 0 HA PRO A 29 -6.606 -21.374 -6.868 1.00 54.00 H new ATOM 0 HB2 PRO A 29 -7.734 -21.341 -4.329 1.00 52.11 H new ATOM 0 HB3 PRO A 29 -6.249 -22.220 -4.637 1.00 52.11 H new ATOM 0 HG2 PRO A 29 -6.613 -19.479 -3.441 1.00 63.42 H new ATOM 0 HG3 PRO A 29 -5.534 -20.765 -2.937 1.00 63.42 H new ATOM 0 HD2 PRO A 29 -4.649 -18.660 -4.421 1.00 61.12 H new ATOM 0 HD3 PRO A 29 -3.939 -20.255 -4.579 1.00 61.12 H new ATOM 455 N LYS A 30 -9.053 -20.388 -6.093 1.00 74.10 N ATOM 456 CA LYS A 30 -10.322 -19.706 -6.317 1.00 52.34 C ATOM 457 C LYS A 30 -10.957 -19.288 -4.995 1.00 4.14 C ATOM 458 O LYS A 30 -12.119 -18.883 -4.953 1.00 5.15 O ATOM 459 CB LYS A 30 -11.282 -20.612 -7.092 1.00 11.40 C ATOM 460 CG LYS A 30 -11.230 -20.408 -8.596 1.00 63.43 C ATOM 461 CD LYS A 30 -11.557 -21.690 -9.344 1.00 30.12 C ATOM 462 CE LYS A 30 -10.372 -22.175 -10.165 1.00 2.14 C ATOM 463 NZ LYS A 30 -9.223 -22.566 -9.302 1.00 62.40 N ATOM 0 H LYS A 30 -9.143 -21.335 -5.724 1.00 74.10 H new ATOM 0 HA LYS A 30 -10.124 -18.809 -6.904 1.00 52.34 H new ATOM 0 HB2 LYS A 30 -11.048 -21.652 -6.867 1.00 11.40 H new ATOM 0 HB3 LYS A 30 -12.299 -20.431 -6.744 1.00 11.40 H new ATOM 0 HG2 LYS A 30 -11.935 -19.628 -8.883 1.00 63.43 H new ATOM 0 HG3 LYS A 30 -10.237 -20.061 -8.883 1.00 63.43 H new ATOM 0 HD2 LYS A 30 -11.849 -22.463 -8.633 1.00 30.12 H new ATOM 0 HD3 LYS A 30 -12.411 -21.522 -10.000 1.00 30.12 H new ATOM 0 HE2 LYS A 30 -10.676 -23.027 -10.773 1.00 2.14 H new ATOM 0 HE3 LYS A 30 -10.059 -21.388 -10.852 1.00 2.14 H new ATOM 0 HZ1 LYS A 30 -8.481 -23.001 -9.887 1.00 62.40 H new ATOM 0 HZ2 LYS A 30 -8.841 -21.722 -8.829 1.00 62.40 H new ATOM 0 HZ3 LYS A 30 -9.543 -23.249 -8.586 1.00 62.40 H new ATOM 477 N PHE A 31 -10.186 -19.388 -3.916 1.00 52.35 N ATOM 478 CA PHE A 31 -10.673 -19.020 -2.592 1.00 51.51 C ATOM 479 C PHE A 31 -10.475 -17.529 -2.335 1.00 4.32 C ATOM 480 O PHE A 31 -9.796 -16.841 -3.098 1.00 22.03 O ATOM 481 CB PHE A 31 -9.953 -19.835 -1.516 1.00 0.31 C ATOM 482 CG PHE A 31 -10.851 -20.272 -0.394 1.00 70.54 C ATOM 483 CD1 PHE A 31 -10.716 -19.727 0.872 1.00 11.10 C ATOM 484 CD2 PHE A 31 -11.830 -21.230 -0.607 1.00 22.04 C ATOM 485 CE1 PHE A 31 -11.541 -20.127 1.906 1.00 31.33 C ATOM 486 CE2 PHE A 31 -12.658 -21.634 0.424 1.00 41.04 C ATOM 487 CZ PHE A 31 -12.513 -21.083 1.682 1.00 44.12 C ATOM 0 H PHE A 31 -9.222 -19.721 -3.933 1.00 52.35 H new ATOM 0 HA PHE A 31 -11.740 -19.239 -2.550 1.00 51.51 H new ATOM 0 HB2 PHE A 31 -9.506 -20.716 -1.977 1.00 0.31 H new ATOM 0 HB3 PHE A 31 -9.136 -19.240 -1.107 1.00 0.31 H new ATOM 0 HD1 PHE A 31 -9.957 -18.980 1.053 1.00 11.10 H new ATOM 0 HD2 PHE A 31 -11.947 -21.665 -1.588 1.00 22.04 H new ATOM 0 HE1 PHE A 31 -11.426 -19.693 2.888 1.00 31.33 H new ATOM 0 HE2 PHE A 31 -13.418 -22.380 0.246 1.00 41.04 H new ATOM 0 HZ PHE A 31 -13.158 -21.399 2.489 1.00 44.12 H new ATOM 497 N ASP A 32 -11.072 -17.036 -1.255 1.00 72.34 N ATOM 498 CA ASP A 32 -10.962 -15.627 -0.896 1.00 24.31 C ATOM 499 C ASP A 32 -9.501 -15.227 -0.711 1.00 53.43 C ATOM 500 O ASP A 32 -8.643 -16.071 -0.459 1.00 61.15 O ATOM 501 CB ASP A 32 -11.747 -15.343 0.385 1.00 13.41 C ATOM 502 CG ASP A 32 -13.116 -14.753 0.106 1.00 61.21 C ATOM 503 OD1 ASP A 32 -13.180 -13.648 -0.473 1.00 63.55 O ATOM 504 OD2 ASP A 32 -14.123 -15.397 0.466 1.00 73.01 O ATOM 0 H ASP A 32 -11.637 -17.592 -0.613 1.00 72.34 H new ATOM 0 HA ASP A 32 -11.382 -15.036 -1.709 1.00 24.31 H new ATOM 0 HB2 ASP A 32 -11.861 -16.268 0.950 1.00 13.41 H new ATOM 0 HB3 ASP A 32 -11.179 -14.655 1.011 1.00 13.41 H new ATOM 509 N ASN A 33 -9.227 -13.932 -0.840 1.00 33.44 N ATOM 510 CA ASN A 33 -7.870 -13.420 -0.689 1.00 13.24 C ATOM 511 C ASN A 33 -6.901 -14.171 -1.596 1.00 40.24 C ATOM 512 O ASN A 33 -5.696 -14.202 -1.346 1.00 42.45 O ATOM 513 CB ASN A 33 -7.418 -13.538 0.768 1.00 5.51 C ATOM 514 CG ASN A 33 -6.181 -12.708 1.058 1.00 34.31 C ATOM 515 OD1 ASN A 33 -5.607 -12.095 0.159 1.00 43.14 O ATOM 516 ND2 ASN A 33 -5.766 -12.687 2.319 1.00 12.44 N ATOM 0 H ASN A 33 -9.926 -13.219 -1.049 1.00 33.44 H new ATOM 0 HA ASN A 33 -7.870 -12.369 -0.979 1.00 13.24 H new ATOM 0 HB2 ASN A 33 -8.228 -13.220 1.424 1.00 5.51 H new ATOM 0 HB3 ASN A 33 -7.213 -14.583 0.999 1.00 5.51 H new ATOM 0 HD21 ASN A 33 -4.939 -12.147 2.575 1.00 12.44 H new ATOM 0 HD22 ASN A 33 -6.274 -13.211 3.032 1.00 12.44 H new ATOM 523 N LYS A 34 -7.435 -14.775 -2.652 1.00 74.22 N ATOM 524 CA LYS A 34 -6.619 -15.525 -3.600 1.00 12.14 C ATOM 525 C LYS A 34 -7.208 -15.448 -5.005 1.00 21.23 C ATOM 526 O LYS A 34 -7.144 -16.411 -5.770 1.00 4.14 O ATOM 527 CB LYS A 34 -6.506 -16.987 -3.162 1.00 12.13 C ATOM 528 CG LYS A 34 -5.411 -17.232 -2.139 1.00 22.45 C ATOM 529 CD LYS A 34 -5.977 -17.355 -0.734 1.00 31.21 C ATOM 530 CE LYS A 34 -4.932 -17.868 0.245 1.00 35.34 C ATOM 531 NZ LYS A 34 -5.389 -19.099 0.949 1.00 63.02 N ATOM 0 H LYS A 34 -8.431 -14.760 -2.873 1.00 74.22 H new ATOM 0 HA LYS A 34 -5.624 -15.079 -3.617 1.00 12.14 H new ATOM 0 HB2 LYS A 34 -7.460 -17.307 -2.744 1.00 12.13 H new ATOM 0 HB3 LYS A 34 -6.318 -17.607 -4.039 1.00 12.13 H new ATOM 0 HG2 LYS A 34 -4.870 -18.143 -2.395 1.00 22.45 H new ATOM 0 HG3 LYS A 34 -4.692 -16.414 -2.172 1.00 22.45 H new ATOM 0 HD2 LYS A 34 -6.343 -16.383 -0.402 1.00 31.21 H new ATOM 0 HD3 LYS A 34 -6.832 -18.031 -0.743 1.00 31.21 H new ATOM 0 HE2 LYS A 34 -4.006 -18.078 -0.290 1.00 35.34 H new ATOM 0 HE3 LYS A 34 -4.709 -17.092 0.977 1.00 35.34 H new ATOM 0 HZ1 LYS A 34 -4.649 -19.417 1.607 1.00 63.02 H new ATOM 0 HZ2 LYS A 34 -6.259 -18.893 1.480 1.00 63.02 H new ATOM 0 HZ3 LYS A 34 -5.578 -19.848 0.252 1.00 63.02 H new ATOM 545 N LYS A 35 -7.781 -14.297 -5.339 1.00 45.13 N ATOM 546 CA LYS A 35 -8.378 -14.093 -6.653 1.00 54.43 C ATOM 547 C LYS A 35 -7.358 -13.522 -7.633 1.00 2.44 C ATOM 548 O LYS A 35 -6.368 -12.911 -7.228 1.00 21.21 O ATOM 549 CB LYS A 35 -9.582 -13.153 -6.548 1.00 44.34 C ATOM 550 CG LYS A 35 -9.202 -11.683 -6.488 1.00 30.24 C ATOM 551 CD LYS A 35 -10.428 -10.796 -6.347 1.00 24.14 C ATOM 552 CE LYS A 35 -10.493 -10.151 -4.971 1.00 12.31 C ATOM 553 NZ LYS A 35 -11.854 -10.253 -4.374 1.00 61.34 N ATOM 0 H LYS A 35 -7.845 -13.491 -4.717 1.00 45.13 H new ATOM 0 HA LYS A 35 -8.711 -15.061 -7.027 1.00 54.43 H new ATOM 0 HB2 LYS A 35 -10.236 -13.316 -7.405 1.00 44.34 H new ATOM 0 HB3 LYS A 35 -10.155 -13.408 -5.657 1.00 44.34 H new ATOM 0 HG2 LYS A 35 -8.530 -11.514 -5.646 1.00 30.24 H new ATOM 0 HG3 LYS A 35 -8.656 -11.410 -7.391 1.00 30.24 H new ATOM 0 HD2 LYS A 35 -10.408 -10.021 -7.113 1.00 24.14 H new ATOM 0 HD3 LYS A 35 -11.328 -11.387 -6.516 1.00 24.14 H new ATOM 0 HE2 LYS A 35 -9.770 -10.630 -4.311 1.00 12.31 H new ATOM 0 HE3 LYS A 35 -10.208 -9.102 -5.048 1.00 12.31 H new ATOM 0 HZ1 LYS A 35 -11.857 -9.802 -3.437 1.00 61.34 H new ATOM 0 HZ2 LYS A 35 -12.541 -9.774 -4.991 1.00 61.34 H new ATOM 0 HZ3 LYS A 35 -12.116 -11.255 -4.277 1.00 61.34 H new ATOM 567 N CYS A 36 -7.606 -13.722 -8.923 1.00 23.44 N ATOM 568 CA CYS A 36 -6.709 -13.227 -9.960 1.00 55.12 C ATOM 569 C CYS A 36 -7.454 -12.317 -10.933 1.00 71.43 C ATOM 570 O CYS A 36 -8.577 -12.614 -11.344 1.00 24.21 O ATOM 571 CB CYS A 36 -6.078 -14.396 -10.719 1.00 12.11 C ATOM 572 SG CYS A 36 -4.315 -14.162 -11.111 1.00 64.20 S ATOM 0 H CYS A 36 -8.421 -14.224 -9.275 1.00 23.44 H new ATOM 0 HA CYS A 36 -5.921 -12.648 -9.478 1.00 55.12 H new ATOM 0 HB2 CYS A 36 -6.190 -15.303 -10.126 1.00 12.11 H new ATOM 0 HB3 CYS A 36 -6.628 -14.552 -11.647 1.00 12.11 H new ATOM 577 N THR A 37 -6.821 -11.207 -11.299 1.00 71.04 N ATOM 578 CA THR A 37 -7.423 -10.253 -12.223 1.00 24.51 C ATOM 579 C THR A 37 -6.421 -9.806 -13.281 1.00 4.21 C ATOM 580 O THR A 37 -5.320 -10.349 -13.378 1.00 3.53 O ATOM 581 CB THR A 37 -7.957 -9.014 -11.481 1.00 51.33 C ATOM 582 OG1 THR A 37 -8.073 -9.293 -10.082 1.00 15.54 O ATOM 583 CG2 THR A 37 -9.311 -8.594 -12.034 1.00 62.33 C ATOM 0 H THR A 37 -5.891 -10.946 -10.970 1.00 71.04 H new ATOM 0 HA THR A 37 -8.255 -10.763 -12.708 1.00 24.51 H new ATOM 0 HB THR A 37 -7.252 -8.196 -11.630 1.00 51.33 H new ATOM 0 HG1 THR A 37 -8.412 -8.499 -9.617 1.00 15.54 H new ATOM 0 HG21 THR A 37 -9.668 -7.717 -11.494 1.00 62.33 H new ATOM 0 HG22 THR A 37 -9.213 -8.354 -13.093 1.00 62.33 H new ATOM 0 HG23 THR A 37 -10.023 -9.410 -11.912 1.00 62.33 H new ATOM 591 N LYS A 38 -6.808 -8.812 -14.073 1.00 0.10 N ATOM 592 CA LYS A 38 -5.943 -8.289 -15.124 1.00 10.32 C ATOM 593 C LYS A 38 -4.559 -7.958 -14.575 1.00 21.02 C ATOM 594 O LYS A 38 -4.413 -7.604 -13.405 1.00 12.42 O ATOM 595 CB LYS A 38 -6.566 -7.040 -15.751 1.00 53.40 C ATOM 596 CG LYS A 38 -6.689 -7.115 -17.263 1.00 51.01 C ATOM 597 CD LYS A 38 -8.107 -6.819 -17.723 1.00 2.22 C ATOM 598 CE LYS A 38 -8.527 -5.403 -17.358 1.00 21.45 C ATOM 599 NZ LYS A 38 -9.140 -4.691 -18.513 1.00 22.12 N ATOM 0 H LYS A 38 -7.716 -8.352 -14.007 1.00 0.10 H new ATOM 0 HA LYS A 38 -5.837 -9.058 -15.889 1.00 10.32 H new ATOM 0 HB2 LYS A 38 -7.556 -6.883 -15.322 1.00 53.40 H new ATOM 0 HB3 LYS A 38 -5.963 -6.172 -15.487 1.00 53.40 H new ATOM 0 HG2 LYS A 38 -6.001 -6.404 -17.721 1.00 51.01 H new ATOM 0 HG3 LYS A 38 -6.395 -8.108 -17.604 1.00 51.01 H new ATOM 0 HD2 LYS A 38 -8.176 -6.953 -18.802 1.00 2.22 H new ATOM 0 HD3 LYS A 38 -8.795 -7.532 -17.268 1.00 2.22 H new ATOM 0 HE2 LYS A 38 -9.239 -5.437 -16.533 1.00 21.45 H new ATOM 0 HE3 LYS A 38 -7.658 -4.846 -17.007 1.00 21.45 H new ATOM 0 HZ1 LYS A 38 -9.412 -3.730 -18.223 1.00 22.12 H new ATOM 0 HZ2 LYS A 38 -8.453 -4.636 -19.292 1.00 22.12 H new ATOM 0 HZ3 LYS A 38 -9.984 -5.209 -18.832 1.00 22.12 H new ATOM 613 N ASP A 39 -3.546 -8.075 -15.427 1.00 13.04 N ATOM 614 CA ASP A 39 -2.174 -7.786 -15.027 1.00 42.12 C ATOM 615 C ASP A 39 -2.072 -6.400 -14.398 1.00 24.25 C ATOM 616 O ASP A 39 -1.612 -6.255 -13.266 1.00 14.54 O ATOM 617 CB ASP A 39 -1.238 -7.882 -16.233 1.00 51.13 C ATOM 618 CG ASP A 39 -1.880 -7.367 -17.507 1.00 32.44 C ATOM 619 OD1 ASP A 39 -1.521 -6.254 -17.945 1.00 31.23 O ATOM 620 OD2 ASP A 39 -2.741 -8.078 -18.066 1.00 31.34 O ATOM 0 H ASP A 39 -3.649 -8.368 -16.399 1.00 13.04 H new ATOM 0 HA ASP A 39 -1.875 -8.525 -14.284 1.00 42.12 H new ATOM 0 HB2 ASP A 39 -0.331 -7.313 -16.031 1.00 51.13 H new ATOM 0 HB3 ASP A 39 -0.938 -8.920 -16.375 1.00 51.13 H new ATOM 625 N ASN A 40 -2.502 -5.385 -15.140 1.00 21.21 N ATOM 626 CA ASN A 40 -2.457 -4.011 -14.655 1.00 12.43 C ATOM 627 C ASN A 40 -3.679 -3.697 -13.797 1.00 0.54 C ATOM 628 O ASN A 40 -3.811 -2.594 -13.267 1.00 73.02 O ATOM 629 CB ASN A 40 -2.382 -3.035 -15.831 1.00 3.22 C ATOM 630 CG ASN A 40 -0.989 -2.952 -16.425 1.00 2.02 C ATOM 631 OD1 ASN A 40 -0.539 -1.882 -16.835 1.00 14.44 O ATOM 632 ND2 ASN A 40 -0.298 -4.085 -16.474 1.00 34.21 N ATOM 0 H ASN A 40 -2.886 -5.488 -16.079 1.00 21.21 H new ATOM 0 HA ASN A 40 -1.564 -3.898 -14.040 1.00 12.43 H new ATOM 0 HB2 ASN A 40 -3.085 -3.346 -16.603 1.00 3.22 H new ATOM 0 HB3 ASN A 40 -2.692 -2.044 -15.498 1.00 3.22 H new ATOM 0 HD21 ASN A 40 0.645 -4.091 -16.863 1.00 34.21 H new ATOM 0 HD22 ASN A 40 -0.710 -4.949 -16.123 1.00 34.21 H new ATOM 639 N ASN A 41 -4.569 -4.675 -13.664 1.00 11.53 N ATOM 640 CA ASN A 41 -5.780 -4.503 -12.870 1.00 14.12 C ATOM 641 C ASN A 41 -5.453 -3.923 -11.497 1.00 34.21 C ATOM 642 O ASN A 41 -5.526 -2.712 -11.288 1.00 50.04 O ATOM 643 CB ASN A 41 -6.505 -5.841 -12.711 1.00 52.13 C ATOM 644 CG ASN A 41 -7.800 -5.708 -11.934 1.00 34.43 C ATOM 645 OD1 ASN A 41 -8.806 -5.229 -12.458 1.00 2.21 O ATOM 646 ND2 ASN A 41 -7.781 -6.134 -10.676 1.00 13.21 N ATOM 0 H ASN A 41 -4.474 -5.594 -14.096 1.00 11.53 H new ATOM 0 HA ASN A 41 -6.432 -3.804 -13.394 1.00 14.12 H new ATOM 0 HB2 ASN A 41 -6.717 -6.256 -13.697 1.00 52.13 H new ATOM 0 HB3 ASN A 41 -5.850 -6.548 -12.202 1.00 52.13 H new ATOM 0 HD21 ASN A 41 -8.623 -6.071 -10.103 1.00 13.21 H new ATOM 0 HD22 ASN A 41 -6.925 -6.524 -10.283 1.00 13.21 H new ATOM 653 N LYS A 42 -5.092 -4.797 -10.563 1.00 13.51 N ATOM 654 CA LYS A 42 -4.752 -4.373 -9.210 1.00 23.32 C ATOM 655 C LYS A 42 -3.799 -5.367 -8.553 1.00 4.53 C ATOM 656 O LYS A 42 -3.867 -5.603 -7.346 1.00 72.32 O ATOM 657 CB LYS A 42 -6.019 -4.230 -8.364 1.00 30.42 C ATOM 658 CG LYS A 42 -6.759 -2.924 -8.593 1.00 10.11 C ATOM 659 CD LYS A 42 -7.677 -2.591 -7.428 1.00 61.44 C ATOM 660 CE LYS A 42 -9.121 -2.441 -7.882 1.00 42.12 C ATOM 661 NZ LYS A 42 -10.076 -2.576 -6.748 1.00 23.15 N ATOM 0 H LYS A 42 -5.027 -5.803 -10.718 1.00 13.51 H new ATOM 0 HA LYS A 42 -4.254 -3.405 -9.273 1.00 23.32 H new ATOM 0 HB2 LYS A 42 -6.689 -5.061 -8.585 1.00 30.42 H new ATOM 0 HB3 LYS A 42 -5.753 -4.307 -7.310 1.00 30.42 H new ATOM 0 HG2 LYS A 42 -6.040 -2.117 -8.733 1.00 10.11 H new ATOM 0 HG3 LYS A 42 -7.344 -2.992 -9.510 1.00 10.11 H new ATOM 0 HD2 LYS A 42 -7.611 -3.376 -6.675 1.00 61.44 H new ATOM 0 HD3 LYS A 42 -7.345 -1.667 -6.955 1.00 61.44 H new ATOM 0 HE2 LYS A 42 -9.254 -1.468 -8.355 1.00 42.12 H new ATOM 0 HE3 LYS A 42 -9.345 -3.195 -8.637 1.00 42.12 H new ATOM 0 HZ1 LYS A 42 -11.049 -2.468 -7.099 1.00 23.15 H new ATOM 0 HZ2 LYS A 42 -9.967 -3.514 -6.313 1.00 23.15 H new ATOM 0 HZ3 LYS A 42 -9.880 -1.841 -6.039 1.00 23.15 H new ATOM 675 N CYS A 43 -2.909 -5.944 -9.353 1.00 70.12 N ATOM 676 CA CYS A 43 -1.941 -6.911 -8.850 1.00 1.11 C ATOM 677 C CYS A 43 -0.768 -6.205 -8.175 1.00 31.40 C ATOM 678 O CYS A 43 -0.121 -5.343 -8.770 1.00 53.22 O ATOM 679 CB CYS A 43 -1.431 -7.794 -9.990 1.00 60.33 C ATOM 680 SG CYS A 43 -0.240 -9.069 -9.467 1.00 64.43 S ATOM 0 H CYS A 43 -2.838 -5.758 -10.353 1.00 70.12 H new ATOM 0 HA CYS A 43 -2.441 -7.537 -8.110 1.00 1.11 H new ATOM 0 HB2 CYS A 43 -2.282 -8.281 -10.467 1.00 60.33 H new ATOM 0 HB3 CYS A 43 -0.962 -7.161 -10.744 1.00 60.33 H new ATOM 685 N THR A 44 -0.499 -6.578 -6.928 1.00 24.44 N ATOM 686 CA THR A 44 0.595 -5.982 -6.171 1.00 13.12 C ATOM 687 C THR A 44 1.155 -6.964 -5.148 1.00 42.51 C ATOM 688 O THR A 44 0.517 -7.963 -4.817 1.00 51.21 O ATOM 689 CB THR A 44 0.141 -4.702 -5.443 1.00 25.43 C ATOM 690 OG1 THR A 44 -1.260 -4.492 -5.649 1.00 2.32 O ATOM 691 CG2 THR A 44 0.920 -3.493 -5.939 1.00 34.03 C ATOM 0 H THR A 44 -1.024 -7.290 -6.421 1.00 24.44 H new ATOM 0 HA THR A 44 1.374 -5.726 -6.889 1.00 13.12 H new ATOM 0 HB THR A 44 0.335 -4.827 -4.378 1.00 25.43 H new ATOM 0 HG1 THR A 44 -1.541 -3.678 -5.182 1.00 2.32 H new ATOM 0 HG21 THR A 44 0.583 -2.601 -5.411 1.00 34.03 H new ATOM 0 HG22 THR A 44 1.983 -3.644 -5.753 1.00 34.03 H new ATOM 0 HG23 THR A 44 0.753 -3.366 -7.009 1.00 34.03 H new ATOM 699 N VAL A 45 2.353 -6.672 -4.650 1.00 34.44 N ATOM 700 CA VAL A 45 2.999 -7.529 -3.662 1.00 54.03 C ATOM 701 C VAL A 45 2.928 -6.913 -2.270 1.00 12.43 C ATOM 702 O VAL A 45 3.517 -5.862 -2.014 1.00 20.42 O ATOM 703 CB VAL A 45 4.473 -7.788 -4.023 1.00 5.31 C ATOM 704 CG1 VAL A 45 5.199 -6.475 -4.277 1.00 63.30 C ATOM 705 CG2 VAL A 45 5.160 -8.581 -2.921 1.00 74.33 C ATOM 0 H VAL A 45 2.895 -5.849 -4.914 1.00 34.44 H new ATOM 0 HA VAL A 45 2.460 -8.477 -3.664 1.00 54.03 H new ATOM 0 HB VAL A 45 4.506 -8.378 -4.939 1.00 5.31 H new ATOM 0 HG11 VAL A 45 6.239 -6.678 -4.531 1.00 63.30 H new ATOM 0 HG12 VAL A 45 4.720 -5.948 -5.102 1.00 63.30 H new ATOM 0 HG13 VAL A 45 5.158 -5.857 -3.380 1.00 63.30 H new ATOM 0 HG21 VAL A 45 6.201 -8.755 -3.193 1.00 74.33 H new ATOM 0 HG22 VAL A 45 5.118 -8.019 -1.988 1.00 74.33 H new ATOM 0 HG23 VAL A 45 4.654 -9.538 -2.792 1.00 74.33 H new ATOM 715 N ASP A 46 2.204 -7.573 -1.373 1.00 14.21 N ATOM 716 CA ASP A 46 2.057 -7.091 -0.004 1.00 53.13 C ATOM 717 C ASP A 46 2.100 -8.249 0.987 1.00 32.43 C ATOM 718 O ASP A 46 1.729 -9.377 0.659 1.00 65.04 O ATOM 719 CB ASP A 46 0.745 -6.320 0.150 1.00 75.35 C ATOM 720 CG ASP A 46 0.633 -5.166 -0.828 1.00 32.55 C ATOM 721 OD1 ASP A 46 -0.449 -5.002 -1.431 1.00 4.13 O ATOM 722 OD2 ASP A 46 1.626 -4.428 -0.988 1.00 43.55 O ATOM 0 H ASP A 46 1.710 -8.443 -1.569 1.00 14.21 H new ATOM 0 HA ASP A 46 2.890 -6.421 0.211 1.00 53.13 H new ATOM 0 HB2 ASP A 46 -0.093 -7.001 0.001 1.00 75.35 H new ATOM 0 HB3 ASP A 46 0.669 -5.938 1.168 1.00 75.35 H new ATOM 727 N THR A 47 2.556 -7.964 2.203 1.00 33.42 N ATOM 728 CA THR A 47 2.650 -8.982 3.242 1.00 32.11 C ATOM 729 C THR A 47 2.175 -8.442 4.586 1.00 53.40 C ATOM 730 O THR A 47 2.282 -9.116 5.610 1.00 4.05 O ATOM 731 CB THR A 47 4.092 -9.501 3.391 1.00 4.14 C ATOM 732 OG1 THR A 47 4.929 -8.920 2.385 1.00 53.33 O ATOM 733 CG2 THR A 47 4.136 -11.017 3.281 1.00 63.53 C ATOM 0 H THR A 47 2.866 -7.036 2.492 1.00 33.42 H new ATOM 0 HA THR A 47 2.005 -9.806 2.936 1.00 32.11 H new ATOM 0 HB THR A 47 4.457 -9.214 4.377 1.00 4.14 H new ATOM 0 HG1 THR A 47 5.844 -9.254 2.488 1.00 53.33 H new ATOM 0 HG21 THR A 47 5.165 -11.360 3.389 1.00 63.53 H new ATOM 0 HG22 THR A 47 3.522 -11.457 4.067 1.00 63.53 H new ATOM 0 HG23 THR A 47 3.752 -11.322 2.308 1.00 63.53 H new ATOM 741 N TYR A 48 1.648 -7.222 4.575 1.00 64.00 N ATOM 742 CA TYR A 48 1.158 -6.590 5.794 1.00 20.21 C ATOM 743 C TYR A 48 -0.216 -7.133 6.174 1.00 12.02 C ATOM 744 O TYR A 48 -0.515 -7.328 7.352 1.00 41.35 O ATOM 745 CB TYR A 48 1.088 -5.073 5.614 1.00 14.23 C ATOM 746 CG TYR A 48 0.017 -4.627 4.644 1.00 61.10 C ATOM 747 CD1 TYR A 48 0.291 -4.499 3.288 1.00 43.32 C ATOM 748 CD2 TYR A 48 -1.268 -4.334 5.083 1.00 1.50 C ATOM 749 CE1 TYR A 48 -0.683 -4.091 2.397 1.00 33.25 C ATOM 750 CE2 TYR A 48 -2.249 -3.927 4.200 1.00 51.22 C ATOM 751 CZ TYR A 48 -1.952 -3.807 2.858 1.00 1.12 C ATOM 752 OH TYR A 48 -2.926 -3.401 1.975 1.00 11.44 O ATOM 0 H TYR A 48 1.549 -6.651 3.735 1.00 64.00 H new ATOM 0 HA TYR A 48 1.855 -6.821 6.599 1.00 20.21 H new ATOM 0 HB2 TYR A 48 0.905 -4.609 6.583 1.00 14.23 H new ATOM 0 HB3 TYR A 48 2.055 -4.712 5.265 1.00 14.23 H new ATOM 0 HD1 TYR A 48 1.283 -4.722 2.924 1.00 43.32 H new ATOM 0 HD2 TYR A 48 -1.504 -4.426 6.133 1.00 1.50 H new ATOM 0 HE1 TYR A 48 -0.452 -3.995 1.346 1.00 33.25 H new ATOM 0 HE2 TYR A 48 -3.243 -3.704 4.558 1.00 51.22 H new ATOM 0 HH TYR A 48 -3.762 -3.243 2.461 1.00 11.44 H new ATOM 762 N ASN A 49 -1.049 -7.376 5.167 1.00 44.42 N ATOM 763 CA ASN A 49 -2.392 -7.896 5.394 1.00 61.22 C ATOM 764 C ASN A 49 -2.446 -9.397 5.127 1.00 62.42 C ATOM 765 O ASN A 49 -3.520 -9.996 5.106 1.00 53.02 O ATOM 766 CB ASN A 49 -3.400 -7.171 4.500 1.00 71.31 C ATOM 767 CG ASN A 49 -4.470 -6.453 5.299 1.00 32.44 C ATOM 768 OD1 ASN A 49 -4.168 -5.693 6.219 1.00 12.20 O ATOM 769 ND2 ASN A 49 -5.729 -6.693 4.951 1.00 31.03 N ATOM 0 H ASN A 49 -0.817 -7.221 4.186 1.00 44.42 H new ATOM 0 HA ASN A 49 -2.651 -7.721 6.438 1.00 61.22 H new ATOM 0 HB2 ASN A 49 -2.874 -6.451 3.874 1.00 71.31 H new ATOM 0 HB3 ASN A 49 -3.872 -7.891 3.831 1.00 71.31 H new ATOM 0 HD21 ASN A 49 -6.492 -6.240 5.453 1.00 31.03 H new ATOM 0 HD22 ASN A 49 -5.933 -7.331 4.181 1.00 31.03 H new ATOM 776 N ASN A 50 -1.278 -9.999 4.924 1.00 72.11 N ATOM 777 CA ASN A 50 -1.192 -11.431 4.658 1.00 11.53 C ATOM 778 C ASN A 50 -1.813 -11.771 3.307 1.00 31.41 C ATOM 779 O ASN A 50 -1.916 -12.941 2.937 1.00 43.50 O ATOM 780 CB ASN A 50 -1.892 -12.219 5.767 1.00 23.12 C ATOM 781 CG ASN A 50 -2.688 -13.392 5.228 1.00 11.25 C ATOM 782 OD1 ASN A 50 -2.201 -14.522 5.190 1.00 40.25 O ATOM 783 ND2 ASN A 50 -3.920 -13.127 4.809 1.00 31.54 N ATOM 0 H ASN A 50 -0.379 -9.518 4.939 1.00 72.11 H new ATOM 0 HA ASN A 50 -0.138 -11.709 4.634 1.00 11.53 H new ATOM 0 HB2 ASN A 50 -1.148 -12.583 6.476 1.00 23.12 H new ATOM 0 HB3 ASN A 50 -2.558 -11.554 6.317 1.00 23.12 H new ATOM 0 HD21 ASN A 50 -4.504 -13.876 4.437 1.00 31.54 H new ATOM 0 HD22 ASN A 50 -4.282 -12.175 4.860 1.00 31.54 H new ATOM 790 N ALA A 51 -2.225 -10.742 2.575 1.00 51.23 N ATOM 791 CA ALA A 51 -2.833 -10.932 1.264 1.00 53.43 C ATOM 792 C ALA A 51 -1.786 -11.311 0.222 1.00 2.43 C ATOM 793 O ALA A 51 -0.666 -10.799 0.239 1.00 71.24 O ATOM 794 CB ALA A 51 -3.572 -9.672 0.837 1.00 15.15 C ATOM 0 H ALA A 51 -2.149 -9.768 2.867 1.00 51.23 H new ATOM 0 HA ALA A 51 -3.547 -11.752 1.338 1.00 53.43 H new ATOM 0 HB1 ALA A 51 -4.021 -9.828 -0.144 1.00 15.15 H new ATOM 0 HB2 ALA A 51 -4.354 -9.445 1.562 1.00 15.15 H new ATOM 0 HB3 ALA A 51 -2.871 -8.839 0.787 1.00 15.15 H new ATOM 800 N VAL A 52 -2.157 -12.211 -0.683 1.00 5.22 N ATOM 801 CA VAL A 52 -1.249 -12.658 -1.732 1.00 62.24 C ATOM 802 C VAL A 52 -1.274 -11.706 -2.923 1.00 23.30 C ATOM 803 O VAL A 52 -2.236 -10.963 -3.116 1.00 44.34 O ATOM 804 CB VAL A 52 -1.605 -14.077 -2.216 1.00 12.43 C ATOM 805 CG1 VAL A 52 -0.467 -14.663 -3.037 1.00 52.44 C ATOM 806 CG2 VAL A 52 -1.937 -14.974 -1.033 1.00 71.22 C ATOM 0 H VAL A 52 -3.080 -12.645 -0.711 1.00 5.22 H new ATOM 0 HA VAL A 52 -0.248 -12.670 -1.300 1.00 62.24 H new ATOM 0 HB VAL A 52 -2.486 -14.014 -2.855 1.00 12.43 H new ATOM 0 HG11 VAL A 52 -0.737 -15.665 -3.370 1.00 52.44 H new ATOM 0 HG12 VAL A 52 -0.281 -14.030 -3.905 1.00 52.44 H new ATOM 0 HG13 VAL A 52 0.434 -14.714 -2.426 1.00 52.44 H new ATOM 0 HG21 VAL A 52 -2.186 -15.973 -1.392 1.00 71.22 H new ATOM 0 HG22 VAL A 52 -1.076 -15.032 -0.368 1.00 71.22 H new ATOM 0 HG23 VAL A 52 -2.787 -14.561 -0.491 1.00 71.22 H new ATOM 816 N ASP A 53 -0.210 -11.735 -3.719 1.00 32.15 N ATOM 817 CA ASP A 53 -0.110 -10.876 -4.892 1.00 40.34 C ATOM 818 C ASP A 53 -0.811 -11.508 -6.090 1.00 72.25 C ATOM 819 O ASP A 53 -0.235 -12.339 -6.793 1.00 60.31 O ATOM 820 CB ASP A 53 1.357 -10.605 -5.229 1.00 2.01 C ATOM 821 CG ASP A 53 2.125 -11.876 -5.534 1.00 24.04 C ATOM 822 OD1 ASP A 53 2.399 -12.133 -6.725 1.00 24.02 O ATOM 823 OD2 ASP A 53 2.453 -12.613 -4.581 1.00 23.32 O ATOM 0 H ASP A 53 0.595 -12.344 -3.573 1.00 32.15 H new ATOM 0 HA ASP A 53 -0.603 -9.931 -4.662 1.00 40.34 H new ATOM 0 HB2 ASP A 53 1.412 -9.936 -6.088 1.00 2.01 H new ATOM 0 HB3 ASP A 53 1.830 -10.090 -4.393 1.00 2.01 H new ATOM 828 N CYS A 54 -2.059 -11.110 -6.317 1.00 65.34 N ATOM 829 CA CYS A 54 -2.840 -11.639 -7.429 1.00 0.50 C ATOM 830 C CYS A 54 -3.974 -10.686 -7.798 1.00 63.00 C ATOM 831 O CYS A 54 -4.808 -10.343 -6.960 1.00 4.21 O ATOM 832 CB CYS A 54 -3.410 -13.013 -7.072 1.00 3.34 C ATOM 833 SG CYS A 54 -2.247 -14.391 -7.334 1.00 55.32 S ATOM 0 H CYS A 54 -2.551 -10.423 -5.746 1.00 65.34 H new ATOM 0 HA CYS A 54 -2.179 -11.740 -8.289 1.00 0.50 H new ATOM 0 HB2 CYS A 54 -3.719 -13.006 -6.027 1.00 3.34 H new ATOM 0 HB3 CYS A 54 -4.306 -13.189 -7.668 1.00 3.34 H new ATOM 838 N ASP A 55 -3.997 -10.263 -9.057 1.00 73.42 N ATOM 839 CA ASP A 55 -5.029 -9.352 -9.538 1.00 43.35 C ATOM 840 C ASP A 55 -4.744 -8.917 -10.973 1.00 23.23 C ATOM 841 O ASP A 55 -3.803 -9.402 -11.603 1.00 40.12 O ATOM 842 CB ASP A 55 -5.120 -8.125 -8.629 1.00 60.24 C ATOM 843 CG ASP A 55 -6.406 -8.094 -7.826 1.00 65.04 C ATOM 844 OD1 ASP A 55 -7.009 -9.170 -7.629 1.00 45.11 O ATOM 845 OD2 ASP A 55 -6.808 -6.994 -7.394 1.00 52.14 O ATOM 0 H ASP A 55 -3.313 -10.536 -9.763 1.00 73.42 H new ATOM 0 HA ASP A 55 -5.982 -9.880 -9.520 1.00 43.35 H new ATOM 0 HB2 ASP A 55 -4.269 -8.117 -7.948 1.00 60.24 H new ATOM 0 HB3 ASP A 55 -5.051 -7.222 -9.235 1.00 60.24 H new