USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=11 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 Single : A 4 THR OG1 : rot 29:sc= 0.106 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00596 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= 0.59 (180deg=0.49) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.158 K(o=-0.16,f=-2.3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= -0.0524 (180deg=-0.395) USER MOD Single : A 33 ASN : amide:sc= -1.21 K(o=-1.2,f=-6.5!) USER MOD Single : A 34 LYS NZ :NH3+ 156:sc= -0.0354 (180deg=-0.736) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 38 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0103) USER MOD Single : A 40 ASN : amide:sc= -1.95! K(o=-1.9!,f=-0.038) USER MOD Single : A 41 ASN : amide:sc= -4.65 K(o=-4.6,f=-2.5) 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 -31:sc= 0.5 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) USER MOD Single : A 50 ASN : amide:sc= -3.84! C(o=-3.8!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 4.944 -3.181 -7.595 1.00 2.10 N ATOM 55 CA THR A 4 4.030 -3.302 -8.723 1.00 74.02 C ATOM 56 C THR A 4 4.112 -4.689 -9.351 1.00 51.42 C ATOM 57 O THR A 4 5.152 -5.081 -9.878 1.00 72.34 O ATOM 58 CB THR A 4 4.326 -2.244 -9.803 1.00 14.35 C ATOM 59 OG1 THR A 4 4.293 -0.933 -9.226 1.00 32.42 O ATOM 60 CG2 THR A 4 3.315 -2.330 -10.936 1.00 41.33 C ATOM 0 HA THR A 4 3.025 -3.141 -8.333 1.00 74.02 H new ATOM 0 HB THR A 4 5.319 -2.438 -10.208 1.00 14.35 H new ATOM 0 HG1 THR A 4 4.546 -0.985 -8.281 1.00 32.42 H new ATOM 0 HG21 THR A 4 3.544 -1.573 -11.686 1.00 41.33 H new ATOM 0 HG22 THR A 4 3.362 -3.319 -11.392 1.00 41.33 H new ATOM 0 HG23 THR A 4 2.313 -2.159 -10.543 1.00 41.33 H new ATOM 68 N GLY A 5 3.008 -5.427 -9.292 1.00 14.22 N ATOM 69 CA GLY A 5 2.976 -6.762 -9.859 1.00 65.14 C ATOM 70 C GLY A 5 1.864 -6.935 -10.875 1.00 4.41 C ATOM 71 O GLY A 5 1.000 -6.069 -11.014 1.00 42.21 O ATOM 0 H GLY A 5 2.135 -5.124 -8.861 1.00 14.22 H new ATOM 0 HA2 GLY A 5 3.934 -6.975 -10.334 1.00 65.14 H new ATOM 0 HA3 GLY A 5 2.849 -7.490 -9.058 1.00 65.14 H new ATOM 75 N LYS A 6 1.886 -8.055 -11.588 1.00 74.25 N ATOM 76 CA LYS A 6 0.872 -8.340 -12.597 1.00 42.35 C ATOM 77 C LYS A 6 0.569 -9.833 -12.658 1.00 70.40 C ATOM 78 O LYS A 6 1.479 -10.660 -12.731 1.00 41.43 O ATOM 79 CB LYS A 6 1.337 -7.847 -13.970 1.00 12.23 C ATOM 80 CG LYS A 6 2.829 -7.575 -14.045 1.00 63.21 C ATOM 81 CD LYS A 6 3.281 -7.337 -15.476 1.00 63.53 C ATOM 82 CE LYS A 6 4.479 -6.402 -15.534 1.00 50.24 C ATOM 83 NZ LYS A 6 5.155 -6.448 -16.860 1.00 63.33 N ATOM 0 H LYS A 6 2.595 -8.781 -11.486 1.00 74.25 H new ATOM 0 HA LYS A 6 -0.040 -7.813 -12.318 1.00 42.35 H new ATOM 0 HB2 LYS A 6 1.073 -8.591 -14.722 1.00 12.23 H new ATOM 0 HB3 LYS A 6 0.797 -6.934 -14.221 1.00 12.23 H new ATOM 0 HG2 LYS A 6 3.072 -6.704 -13.436 1.00 63.21 H new ATOM 0 HG3 LYS A 6 3.375 -8.420 -13.626 1.00 63.21 H new ATOM 0 HD2 LYS A 6 3.538 -8.289 -15.940 1.00 63.53 H new ATOM 0 HD3 LYS A 6 2.459 -6.913 -16.053 1.00 63.53 H new ATOM 0 HE2 LYS A 6 4.154 -5.382 -15.327 1.00 50.24 H new ATOM 0 HE3 LYS A 6 5.190 -6.674 -14.754 1.00 50.24 H new ATOM 0 HZ1 LYS A 6 5.966 -5.797 -16.859 1.00 63.33 H new ATOM 0 HZ2 LYS A 6 5.488 -7.415 -17.047 1.00 63.33 H new ATOM 0 HZ3 LYS A 6 4.484 -6.164 -17.602 1.00 63.33 H new ATOM 97 N CYS A 7 -0.715 -10.173 -12.628 1.00 73.45 N ATOM 98 CA CYS A 7 -1.139 -11.567 -12.681 1.00 71.31 C ATOM 99 C CYS A 7 -2.018 -11.823 -13.902 1.00 15.22 C ATOM 100 O CYS A 7 -2.846 -10.989 -14.271 1.00 40.31 O ATOM 101 CB CYS A 7 -1.897 -11.940 -11.406 1.00 35.04 C ATOM 102 SG CYS A 7 -3.566 -12.610 -11.701 1.00 44.22 S ATOM 0 H CYS A 7 -1.481 -9.502 -12.567 1.00 73.45 H new ATOM 0 HA CYS A 7 -0.247 -12.189 -12.761 1.00 71.31 H new ATOM 0 HB2 CYS A 7 -1.314 -12.676 -10.852 1.00 35.04 H new ATOM 0 HB3 CYS A 7 -1.979 -11.056 -10.773 1.00 35.04 H new ATOM 107 N THR A 8 -1.834 -12.982 -14.525 1.00 62.42 N ATOM 108 CA THR A 8 -2.608 -13.348 -15.704 1.00 74.32 C ATOM 109 C THR A 8 -3.747 -14.295 -15.342 1.00 11.21 C ATOM 110 O THR A 8 -3.519 -15.383 -14.813 1.00 75.11 O ATOM 111 CB THR A 8 -1.723 -14.015 -16.774 1.00 4.42 C ATOM 112 OG1 THR A 8 -2.526 -14.435 -17.882 1.00 63.42 O ATOM 113 CG2 THR A 8 -0.982 -15.211 -16.195 1.00 10.43 C ATOM 0 H THR A 8 -1.155 -13.684 -14.232 1.00 62.42 H new ATOM 0 HA THR A 8 -3.021 -12.424 -16.109 1.00 74.32 H new ATOM 0 HB THR A 8 -0.990 -13.284 -17.114 1.00 4.42 H new ATOM 0 HG1 THR A 8 -1.956 -14.857 -18.558 1.00 63.42 H new ATOM 0 HG21 THR A 8 -0.364 -15.666 -16.969 1.00 10.43 H new ATOM 0 HG22 THR A 8 -0.349 -14.882 -15.371 1.00 10.43 H new ATOM 0 HG23 THR A 8 -1.702 -15.943 -15.829 1.00 10.43 H new ATOM 121 N LYS A 9 -4.974 -13.874 -15.630 1.00 71.43 N ATOM 122 CA LYS A 9 -6.150 -14.685 -15.337 1.00 61.31 C ATOM 123 C LYS A 9 -6.061 -16.042 -16.028 1.00 73.13 C ATOM 124 O LYS A 9 -6.742 -16.992 -15.642 1.00 12.14 O ATOM 125 CB LYS A 9 -7.421 -13.957 -15.781 1.00 4.02 C ATOM 126 CG LYS A 9 -8.682 -14.791 -15.636 1.00 2.15 C ATOM 127 CD LYS A 9 -8.900 -15.226 -14.196 1.00 51.40 C ATOM 128 CE LYS A 9 -10.360 -15.093 -13.789 1.00 63.41 C ATOM 129 NZ LYS A 9 -10.509 -14.867 -12.325 1.00 0.41 N ATOM 0 H LYS A 9 -5.180 -12.975 -16.066 1.00 71.43 H new ATOM 0 HA LYS A 9 -6.189 -14.847 -14.260 1.00 61.31 H new ATOM 0 HB2 LYS A 9 -7.530 -13.044 -15.196 1.00 4.02 H new ATOM 0 HB3 LYS A 9 -7.312 -13.656 -16.823 1.00 4.02 H new ATOM 0 HG2 LYS A 9 -9.542 -14.215 -15.977 1.00 2.15 H new ATOM 0 HG3 LYS A 9 -8.613 -15.670 -16.276 1.00 2.15 H new ATOM 0 HD2 LYS A 9 -8.580 -16.261 -14.075 1.00 51.40 H new ATOM 0 HD3 LYS A 9 -8.280 -14.621 -13.534 1.00 51.40 H new ATOM 0 HE2 LYS A 9 -10.815 -14.265 -14.332 1.00 63.41 H new ATOM 0 HE3 LYS A 9 -10.900 -15.996 -14.074 1.00 63.41 H new ATOM 0 HZ1 LYS A 9 -11.472 -14.532 -12.122 1.00 0.41 H new ATOM 0 HZ2 LYS A 9 -10.338 -15.758 -11.817 1.00 0.41 H new ATOM 0 HZ3 LYS A 9 -9.821 -14.153 -12.012 1.00 0.41 H new ATOM 143 N SER A 10 -5.217 -16.126 -17.051 1.00 50.05 N ATOM 144 CA SER A 10 -5.041 -17.366 -17.798 1.00 33.32 C ATOM 145 C SER A 10 -4.391 -18.437 -16.927 1.00 11.03 C ATOM 146 O SER A 10 -4.808 -19.595 -16.931 1.00 33.44 O ATOM 147 CB SER A 10 -4.189 -17.120 -19.044 1.00 40.02 C ATOM 148 OG SER A 10 -4.619 -17.930 -20.124 1.00 63.52 O ATOM 0 H SER A 10 -4.644 -15.350 -17.382 1.00 50.05 H new ATOM 0 HA SER A 10 -6.026 -17.719 -18.104 1.00 33.32 H new ATOM 0 HB2 SER A 10 -4.248 -16.069 -19.327 1.00 40.02 H new ATOM 0 HB3 SER A 10 -3.143 -17.331 -18.821 1.00 40.02 H new ATOM 0 HG SER A 10 -4.060 -17.753 -20.909 1.00 63.52 H new ATOM 154 N LYS A 11 -3.366 -18.041 -16.180 1.00 42.01 N ATOM 155 CA LYS A 11 -2.657 -18.964 -15.302 1.00 3.10 C ATOM 156 C LYS A 11 -3.045 -18.736 -13.845 1.00 12.53 C ATOM 157 O LYS A 11 -2.591 -19.450 -12.952 1.00 71.34 O ATOM 158 CB LYS A 11 -1.144 -18.799 -15.469 1.00 74.34 C ATOM 159 CG LYS A 11 -0.619 -19.324 -16.794 1.00 44.34 C ATOM 160 CD LYS A 11 0.800 -19.853 -16.661 1.00 55.04 C ATOM 161 CE LYS A 11 1.791 -18.987 -17.422 1.00 45.43 C ATOM 162 NZ LYS A 11 2.053 -19.513 -18.790 1.00 75.45 N ATOM 0 H LYS A 11 -3.008 -17.086 -16.165 1.00 42.01 H new ATOM 0 HA LYS A 11 -2.939 -19.979 -15.580 1.00 3.10 H new ATOM 0 HB2 LYS A 11 -0.890 -17.743 -15.380 1.00 74.34 H new ATOM 0 HB3 LYS A 11 -0.638 -19.319 -14.655 1.00 74.34 H new ATOM 0 HG2 LYS A 11 -1.272 -20.118 -17.156 1.00 44.34 H new ATOM 0 HG3 LYS A 11 -0.643 -18.527 -17.538 1.00 44.34 H new ATOM 0 HD2 LYS A 11 1.079 -19.888 -15.608 1.00 55.04 H new ATOM 0 HD3 LYS A 11 0.845 -20.875 -17.037 1.00 55.04 H new ATOM 0 HE2 LYS A 11 1.405 -17.970 -17.492 1.00 45.43 H new ATOM 0 HE3 LYS A 11 2.728 -18.935 -16.868 1.00 45.43 H new ATOM 0 HZ1 LYS A 11 2.734 -18.894 -19.275 1.00 75.45 H new ATOM 0 HZ2 LYS A 11 2.445 -20.474 -18.723 1.00 75.45 H new ATOM 0 HZ3 LYS A 11 1.164 -19.539 -19.328 1.00 75.45 H new ATOM 176 N ASN A 12 -3.889 -17.736 -13.612 1.00 13.42 N ATOM 177 CA ASN A 12 -4.340 -17.414 -12.262 1.00 64.14 C ATOM 178 C ASN A 12 -3.154 -17.270 -11.313 1.00 41.43 C ATOM 179 O ASN A 12 -3.203 -17.724 -10.171 1.00 4.33 O ATOM 180 CB ASN A 12 -5.290 -18.497 -11.748 1.00 20.20 C ATOM 181 CG ASN A 12 -6.576 -17.920 -11.188 1.00 4.21 C ATOM 182 OD1 ASN A 12 -7.145 -16.983 -11.749 1.00 25.22 O ATOM 183 ND2 ASN A 12 -7.039 -18.478 -10.076 1.00 13.34 N ATOM 0 H ASN A 12 -4.275 -17.135 -14.340 1.00 13.42 H new ATOM 0 HA ASN A 12 -4.871 -16.463 -12.300 1.00 64.14 H new ATOM 0 HB2 ASN A 12 -5.527 -19.184 -12.560 1.00 20.20 H new ATOM 0 HB3 ASN A 12 -4.789 -19.079 -10.974 1.00 20.20 H new ATOM 0 HD21 ASN A 12 -7.900 -18.132 -9.652 1.00 13.34 H new ATOM 0 HD22 ASN A 12 -6.534 -19.253 -9.646 1.00 13.34 H new ATOM 190 N GLU A 13 -2.091 -16.634 -11.796 1.00 2.55 N ATOM 191 CA GLU A 13 -0.893 -16.430 -10.990 1.00 1.44 C ATOM 192 C GLU A 13 -0.313 -15.037 -11.220 1.00 23.10 C ATOM 193 O GLU A 13 -0.609 -14.387 -12.223 1.00 45.10 O ATOM 194 CB GLU A 13 0.157 -17.493 -11.319 1.00 4.52 C ATOM 195 CG GLU A 13 0.775 -17.331 -12.698 1.00 21.24 C ATOM 196 CD GLU A 13 1.445 -18.600 -13.189 1.00 4.34 C ATOM 197 OE1 GLU A 13 0.906 -19.695 -12.926 1.00 11.14 O ATOM 198 OE2 GLU A 13 2.509 -18.498 -13.835 1.00 53.52 O ATOM 0 H GLU A 13 -2.035 -16.252 -12.740 1.00 2.55 H new ATOM 0 HA GLU A 13 -1.173 -16.519 -9.940 1.00 1.44 H new ATOM 0 HB2 GLU A 13 0.947 -17.456 -10.569 1.00 4.52 H new ATOM 0 HB3 GLU A 13 -0.302 -18.479 -11.249 1.00 4.52 H new ATOM 0 HG2 GLU A 13 0.001 -17.035 -13.407 1.00 21.24 H new ATOM 0 HG3 GLU A 13 1.508 -16.524 -12.671 1.00 21.24 H new ATOM 205 N CYS A 14 0.515 -14.585 -10.284 1.00 32.13 N ATOM 206 CA CYS A 14 1.137 -13.270 -10.382 1.00 73.11 C ATOM 207 C CYS A 14 2.657 -13.382 -10.320 1.00 3.52 C ATOM 208 O CYS A 14 3.201 -14.237 -9.620 1.00 55.23 O ATOM 209 CB CYS A 14 0.635 -12.360 -9.259 1.00 75.14 C ATOM 210 SG CYS A 14 0.836 -10.582 -9.598 1.00 10.53 S ATOM 0 H CYS A 14 0.771 -15.111 -9.448 1.00 32.13 H new ATOM 0 HA CYS A 14 0.861 -12.836 -11.343 1.00 73.11 H new ATOM 0 HB2 CYS A 14 -0.420 -12.568 -9.081 1.00 75.14 H new ATOM 0 HB3 CYS A 14 1.168 -12.606 -8.340 1.00 75.14 H new ATOM 370 N PHE A 25 6.873 -16.627 -9.688 1.00 61.35 N ATOM 371 CA PHE A 25 5.459 -16.770 -10.015 1.00 21.40 C ATOM 372 C PHE A 25 4.766 -17.710 -9.032 1.00 3.40 C ATOM 373 O PHE A 25 5.368 -18.665 -8.540 1.00 45.53 O ATOM 374 CB PHE A 25 5.294 -17.296 -11.442 1.00 41.05 C ATOM 375 CG PHE A 25 5.999 -18.600 -11.686 1.00 54.13 C ATOM 376 CD1 PHE A 25 7.333 -18.623 -12.058 1.00 2.41 C ATOM 377 CD2 PHE A 25 5.326 -19.803 -11.545 1.00 11.05 C ATOM 378 CE1 PHE A 25 7.985 -19.821 -12.283 1.00 14.23 C ATOM 379 CE2 PHE A 25 5.972 -21.004 -11.768 1.00 21.15 C ATOM 380 CZ PHE A 25 7.303 -21.013 -12.138 1.00 73.13 C ATOM 0 HA PHE A 25 4.994 -15.787 -9.941 1.00 21.40 H new ATOM 0 HB2 PHE A 25 4.232 -17.421 -11.654 1.00 41.05 H new ATOM 0 HB3 PHE A 25 5.673 -16.551 -12.141 1.00 41.05 H new ATOM 0 HD1 PHE A 25 7.870 -17.693 -12.174 1.00 2.41 H new ATOM 0 HD2 PHE A 25 4.285 -19.802 -11.258 1.00 11.05 H new ATOM 0 HE1 PHE A 25 9.026 -19.825 -12.572 1.00 14.23 H new ATOM 0 HE2 PHE A 25 5.437 -21.935 -11.653 1.00 21.15 H new ATOM 0 HZ PHE A 25 7.809 -21.951 -12.314 1.00 73.13 H new ATOM 390 N ILE A 26 3.498 -17.431 -8.750 1.00 41.34 N ATOM 391 CA ILE A 26 2.723 -18.250 -7.827 1.00 61.20 C ATOM 392 C ILE A 26 1.244 -18.246 -8.197 1.00 72.12 C ATOM 393 O ILE A 26 0.627 -17.188 -8.326 1.00 63.21 O ATOM 394 CB ILE A 26 2.879 -17.762 -6.375 1.00 34.14 C ATOM 395 CG1 ILE A 26 2.044 -18.629 -5.430 1.00 72.20 C ATOM 396 CG2 ILE A 26 2.471 -16.301 -6.260 1.00 51.13 C ATOM 397 CD1 ILE A 26 2.596 -18.694 -4.023 1.00 72.32 C ATOM 0 H ILE A 26 2.986 -16.644 -9.148 1.00 41.34 H new ATOM 0 HA ILE A 26 3.111 -19.266 -7.904 1.00 61.20 H new ATOM 0 HB ILE A 26 3.927 -17.850 -6.089 1.00 34.14 H new ATOM 0 HG12 ILE A 26 1.027 -18.238 -5.395 1.00 72.20 H new ATOM 0 HG13 ILE A 26 1.984 -19.639 -5.835 1.00 72.20 H new ATOM 0 HG21 ILE A 26 2.587 -15.971 -5.228 1.00 51.13 H new ATOM 0 HG22 ILE A 26 3.104 -15.694 -6.908 1.00 51.13 H new ATOM 0 HG23 ILE A 26 1.430 -16.189 -6.562 1.00 51.13 H new ATOM 0 HD11 ILE A 26 1.954 -19.325 -3.409 1.00 72.32 H new ATOM 0 HD12 ILE A 26 3.602 -19.113 -4.046 1.00 72.32 H new ATOM 0 HD13 ILE A 26 2.631 -17.690 -3.599 1.00 72.32 H new ATOM 409 N LYS A 27 0.678 -19.437 -8.365 1.00 44.34 N ATOM 410 CA LYS A 27 -0.730 -19.573 -8.718 1.00 1.54 C ATOM 411 C LYS A 27 -1.614 -19.459 -7.480 1.00 22.24 C ATOM 412 O LYS A 27 -1.229 -19.881 -6.389 1.00 21.32 O ATOM 413 CB LYS A 27 -0.976 -20.914 -9.412 1.00 11.10 C ATOM 414 CG LYS A 27 -0.937 -22.103 -8.468 1.00 75.43 C ATOM 415 CD LYS A 27 -0.720 -23.405 -9.221 1.00 22.42 C ATOM 416 CE LYS A 27 -0.867 -24.610 -8.304 1.00 74.33 C ATOM 417 NZ LYS A 27 -0.807 -25.892 -9.059 1.00 70.35 N ATOM 0 H LYS A 27 1.174 -20.322 -8.262 1.00 44.34 H new ATOM 0 HA LYS A 27 -0.987 -18.765 -9.403 1.00 1.54 H new ATOM 0 HB2 LYS A 27 -1.947 -20.885 -9.907 1.00 11.10 H new ATOM 0 HB3 LYS A 27 -0.226 -21.054 -10.190 1.00 11.10 H new ATOM 0 HG2 LYS A 27 -0.138 -21.965 -7.740 1.00 75.43 H new ATOM 0 HG3 LYS A 27 -1.871 -22.156 -7.909 1.00 75.43 H new ATOM 0 HD2 LYS A 27 -1.438 -23.478 -10.038 1.00 22.42 H new ATOM 0 HD3 LYS A 27 0.274 -23.406 -9.669 1.00 22.42 H new ATOM 0 HE2 LYS A 27 -0.077 -24.593 -7.553 1.00 74.33 H new ATOM 0 HE3 LYS A 27 -1.815 -24.547 -7.770 1.00 74.33 H new ATOM 0 HZ1 LYS A 27 -0.911 -26.689 -8.399 1.00 70.35 H new ATOM 0 HZ2 LYS A 27 -1.576 -25.919 -9.758 1.00 70.35 H new ATOM 0 HZ3 LYS A 27 0.108 -25.965 -9.548 1.00 70.35 H new ATOM 431 N CYS A 28 -2.801 -18.888 -7.656 1.00 24.02 N ATOM 432 CA CYS A 28 -3.740 -18.720 -6.554 1.00 31.02 C ATOM 433 C CYS A 28 -5.032 -19.488 -6.819 1.00 0.25 C ATOM 434 O CYS A 28 -5.477 -19.629 -7.958 1.00 32.14 O ATOM 435 CB CYS A 28 -4.050 -17.237 -6.342 1.00 3.23 C ATOM 436 SG CYS A 28 -2.579 -16.162 -6.344 1.00 24.41 S ATOM 0 H CYS A 28 -3.135 -18.534 -8.552 1.00 24.02 H new ATOM 0 HA CYS A 28 -3.278 -19.120 -5.652 1.00 31.02 H new ATOM 0 HB2 CYS A 28 -4.731 -16.904 -7.125 1.00 3.23 H new ATOM 0 HB3 CYS A 28 -4.572 -17.118 -5.393 1.00 3.23 H new ATOM 441 N PRO A 29 -5.649 -19.996 -5.742 1.00 34.04 N ATOM 442 CA PRO A 29 -6.899 -20.757 -5.831 1.00 60.23 C ATOM 443 C PRO A 29 -8.085 -19.881 -6.219 1.00 40.22 C ATOM 444 O PRO A 29 -7.912 -18.753 -6.682 1.00 11.14 O ATOM 445 CB PRO A 29 -7.081 -21.307 -4.415 1.00 35.54 C ATOM 446 CG PRO A 29 -6.342 -20.355 -3.540 1.00 3.00 C ATOM 447 CD PRO A 29 -5.175 -19.866 -4.354 1.00 34.25 C ATOM 0 HA PRO A 29 -6.852 -21.528 -6.600 1.00 60.23 H new ATOM 0 HB2 PRO A 29 -8.135 -21.358 -4.143 1.00 35.54 H new ATOM 0 HB3 PRO A 29 -6.680 -22.317 -4.328 1.00 35.54 H new ATOM 0 HG2 PRO A 29 -6.982 -19.526 -3.237 1.00 3.00 H new ATOM 0 HG3 PRO A 29 -6.003 -20.846 -2.628 1.00 3.00 H new ATOM 0 HD2 PRO A 29 -4.920 -18.834 -4.111 1.00 34.25 H new ATOM 0 HD3 PRO A 29 -4.282 -20.465 -4.177 1.00 34.25 H new ATOM 455 N LYS A 30 -9.290 -20.406 -6.028 1.00 34.11 N ATOM 456 CA LYS A 30 -10.506 -19.672 -6.356 1.00 14.51 C ATOM 457 C LYS A 30 -11.240 -19.241 -5.090 1.00 11.21 C ATOM 458 O LYS A 30 -12.392 -18.809 -5.144 1.00 42.14 O ATOM 459 CB LYS A 30 -11.428 -20.531 -7.224 1.00 64.25 C ATOM 460 CG LYS A 30 -12.086 -19.764 -8.358 1.00 2.31 C ATOM 461 CD LYS A 30 -12.246 -20.628 -9.597 1.00 40.14 C ATOM 462 CE LYS A 30 -11.042 -20.509 -10.519 1.00 62.20 C ATOM 463 NZ LYS A 30 -9.950 -21.444 -10.129 1.00 13.14 N ATOM 0 H LYS A 30 -9.451 -21.338 -5.647 1.00 34.11 H new ATOM 0 HA LYS A 30 -10.221 -18.779 -6.913 1.00 14.51 H new ATOM 0 HB2 LYS A 30 -10.853 -21.358 -7.641 1.00 64.25 H new ATOM 0 HB3 LYS A 30 -12.203 -20.967 -6.594 1.00 64.25 H new ATOM 0 HG2 LYS A 30 -13.063 -19.404 -8.036 1.00 2.31 H new ATOM 0 HG3 LYS A 30 -11.487 -18.886 -8.600 1.00 2.31 H new ATOM 0 HD2 LYS A 30 -12.378 -21.669 -9.301 1.00 40.14 H new ATOM 0 HD3 LYS A 30 -13.147 -20.333 -10.134 1.00 40.14 H new ATOM 0 HE2 LYS A 30 -11.348 -20.716 -11.545 1.00 62.20 H new ATOM 0 HE3 LYS A 30 -10.668 -19.485 -10.498 1.00 62.20 H new ATOM 0 HZ1 LYS A 30 -9.274 -21.535 -10.914 1.00 13.14 H new ATOM 0 HZ2 LYS A 30 -9.459 -21.074 -9.290 1.00 13.14 H new ATOM 0 HZ3 LYS A 30 -10.354 -22.377 -9.910 1.00 13.14 H new ATOM 477 N PHE A 31 -10.566 -19.360 -3.951 1.00 43.01 N ATOM 478 CA PHE A 31 -11.154 -18.982 -2.671 1.00 63.32 C ATOM 479 C PHE A 31 -10.973 -17.490 -2.409 1.00 21.13 C ATOM 480 O PHE A 31 -10.242 -16.807 -3.126 1.00 40.21 O ATOM 481 CB PHE A 31 -10.521 -19.791 -1.537 1.00 35.42 C ATOM 482 CG PHE A 31 -11.498 -20.187 -0.466 1.00 61.02 C ATOM 483 CD1 PHE A 31 -11.340 -19.737 0.835 1.00 61.04 C ATOM 484 CD2 PHE A 31 -12.573 -21.009 -0.761 1.00 35.42 C ATOM 485 CE1 PHE A 31 -12.237 -20.099 1.822 1.00 2.11 C ATOM 486 CE2 PHE A 31 -13.474 -21.374 0.222 1.00 23.24 C ATOM 487 CZ PHE A 31 -13.305 -20.919 1.516 1.00 64.44 C ATOM 0 H PHE A 31 -9.612 -19.715 -3.888 1.00 43.01 H new ATOM 0 HA PHE A 31 -12.221 -19.199 -2.711 1.00 63.32 H new ATOM 0 HB2 PHE A 31 -10.066 -20.690 -1.953 1.00 35.42 H new ATOM 0 HB3 PHE A 31 -9.719 -19.206 -1.088 1.00 35.42 H new ATOM 0 HD1 PHE A 31 -10.506 -19.096 1.081 1.00 61.04 H new ATOM 0 HD2 PHE A 31 -12.709 -21.369 -1.770 1.00 35.42 H new ATOM 0 HE1 PHE A 31 -12.103 -19.741 2.832 1.00 2.11 H new ATOM 0 HE2 PHE A 31 -14.309 -22.014 -0.021 1.00 23.24 H new ATOM 0 HZ PHE A 31 -14.007 -21.204 2.286 1.00 64.44 H new ATOM 497 N ASP A 32 -11.644 -16.992 -1.377 1.00 12.45 N ATOM 498 CA ASP A 32 -11.558 -15.581 -1.018 1.00 12.31 C ATOM 499 C ASP A 32 -10.108 -15.166 -0.787 1.00 34.11 C ATOM 500 O ASP A 32 -9.259 -15.996 -0.467 1.00 62.32 O ATOM 501 CB ASP A 32 -12.388 -15.300 0.236 1.00 50.42 C ATOM 502 CG ASP A 32 -13.591 -14.422 -0.051 1.00 21.43 C ATOM 503 OD1 ASP A 32 -13.750 -13.391 0.635 1.00 12.22 O ATOM 504 OD2 ASP A 32 -14.372 -14.767 -0.961 1.00 75.04 O ATOM 0 H ASP A 32 -12.254 -17.544 -0.774 1.00 12.45 H new ATOM 0 HA ASP A 32 -11.957 -14.996 -1.847 1.00 12.31 H new ATOM 0 HB2 ASP A 32 -12.725 -16.244 0.665 1.00 50.42 H new ATOM 0 HB3 ASP A 32 -11.759 -14.817 0.984 1.00 50.42 H new ATOM 509 N ASN A 33 -9.834 -13.876 -0.952 1.00 64.33 N ATOM 510 CA ASN A 33 -8.486 -13.352 -0.763 1.00 41.34 C ATOM 511 C ASN A 33 -7.477 -14.127 -1.605 1.00 73.24 C ATOM 512 O ASN A 33 -6.282 -14.136 -1.311 1.00 21.23 O ATOM 513 CB ASN A 33 -8.093 -13.419 0.714 1.00 44.43 C ATOM 514 CG ASN A 33 -6.802 -12.677 1.002 1.00 2.24 C ATOM 515 OD1 ASN A 33 -6.317 -11.906 0.174 1.00 52.11 O ATOM 516 ND2 ASN A 33 -6.238 -12.908 2.183 1.00 53.45 N ATOM 0 H ASN A 33 -10.526 -13.175 -1.216 1.00 64.33 H new ATOM 0 HA ASN A 33 -8.479 -12.311 -1.087 1.00 41.34 H new ATOM 0 HB2 ASN A 33 -8.895 -12.997 1.320 1.00 44.43 H new ATOM 0 HB3 ASN A 33 -7.984 -14.462 1.011 1.00 44.43 H new ATOM 0 HD21 ASN A 33 -5.368 -12.438 2.433 1.00 53.45 H new ATOM 0 HD22 ASN A 33 -6.675 -13.555 2.839 1.00 53.45 H new ATOM 523 N LYS A 34 -7.967 -14.777 -2.656 1.00 32.03 N ATOM 524 CA LYS A 34 -7.110 -15.554 -3.543 1.00 72.40 C ATOM 525 C LYS A 34 -7.609 -15.482 -4.983 1.00 12.14 C ATOM 526 O LYS A 34 -7.493 -16.445 -5.740 1.00 61.34 O ATOM 527 CB LYS A 34 -7.055 -17.013 -3.084 1.00 35.21 C ATOM 528 CG LYS A 34 -6.562 -17.184 -1.657 1.00 52.25 C ATOM 529 CD LYS A 34 -5.067 -16.938 -1.551 1.00 45.25 C ATOM 530 CE LYS A 34 -4.391 -17.981 -0.675 1.00 62.31 C ATOM 531 NZ LYS A 34 -3.544 -18.912 -1.473 1.00 14.54 N ATOM 0 H LYS A 34 -8.954 -14.781 -2.914 1.00 32.03 H new ATOM 0 HA LYS A 34 -6.107 -15.128 -3.503 1.00 72.40 H new ATOM 0 HB2 LYS A 34 -8.050 -17.450 -3.171 1.00 35.21 H new ATOM 0 HB3 LYS A 34 -6.402 -17.572 -3.754 1.00 35.21 H new ATOM 0 HG2 LYS A 34 -7.093 -16.493 -1.002 1.00 52.25 H new ATOM 0 HG3 LYS A 34 -6.791 -18.191 -1.310 1.00 52.25 H new ATOM 0 HD2 LYS A 34 -4.623 -16.954 -2.546 1.00 45.25 H new ATOM 0 HD3 LYS A 34 -4.889 -15.945 -1.139 1.00 45.25 H new ATOM 0 HE2 LYS A 34 -3.776 -17.482 0.074 1.00 62.31 H new ATOM 0 HE3 LYS A 34 -5.149 -18.550 -0.137 1.00 62.31 H new ATOM 0 HZ1 LYS A 34 -2.810 -19.323 -0.862 1.00 14.54 H new ATOM 0 HZ2 LYS A 34 -4.136 -19.673 -1.862 1.00 14.54 H new ATOM 0 HZ3 LYS A 34 -3.094 -18.390 -2.252 1.00 14.54 H new ATOM 545 N LYS A 35 -8.164 -14.333 -5.354 1.00 72.34 N ATOM 546 CA LYS A 35 -8.679 -14.133 -6.704 1.00 24.10 C ATOM 547 C LYS A 35 -7.599 -13.565 -7.619 1.00 42.22 C ATOM 548 O LYS A 35 -6.652 -12.927 -7.158 1.00 22.24 O ATOM 549 CB LYS A 35 -9.886 -13.193 -6.677 1.00 71.24 C ATOM 550 CG LYS A 35 -9.511 -11.723 -6.621 1.00 1.53 C ATOM 551 CD LYS A 35 -10.742 -10.836 -6.540 1.00 51.31 C ATOM 552 CE LYS A 35 -10.994 -10.111 -7.854 1.00 33.44 C ATOM 553 NZ LYS A 35 -12.031 -9.052 -7.713 1.00 11.25 N ATOM 0 H LYS A 35 -8.269 -13.526 -4.739 1.00 72.34 H new ATOM 0 HA LYS A 35 -8.990 -15.102 -7.095 1.00 24.10 H new ATOM 0 HB2 LYS A 35 -10.494 -13.371 -7.564 1.00 71.24 H new ATOM 0 HB3 LYS A 35 -10.505 -13.435 -5.813 1.00 71.24 H new ATOM 0 HG2 LYS A 35 -8.873 -11.542 -5.756 1.00 1.53 H new ATOM 0 HG3 LYS A 35 -8.930 -11.461 -7.505 1.00 1.53 H new ATOM 0 HD2 LYS A 35 -11.612 -11.441 -6.285 1.00 51.31 H new ATOM 0 HD3 LYS A 35 -10.615 -10.107 -5.740 1.00 51.31 H new ATOM 0 HE2 LYS A 35 -10.064 -9.664 -8.206 1.00 33.44 H new ATOM 0 HE3 LYS A 35 -11.309 -10.830 -8.611 1.00 33.44 H new ATOM 0 HZ1 LYS A 35 -12.174 -8.582 -8.630 1.00 11.25 H new ATOM 0 HZ2 LYS A 35 -12.925 -9.481 -7.401 1.00 11.25 H new ATOM 0 HZ3 LYS A 35 -11.719 -8.352 -7.010 1.00 11.25 H new ATOM 567 N CYS A 36 -7.748 -13.799 -8.919 1.00 2.33 N ATOM 568 CA CYS A 36 -6.786 -13.310 -9.899 1.00 53.44 C ATOM 569 C CYS A 36 -7.472 -12.434 -10.944 1.00 14.43 C ATOM 570 O CYS A 36 -8.573 -12.741 -11.402 1.00 54.44 O ATOM 571 CB CYS A 36 -6.083 -14.483 -10.584 1.00 72.05 C ATOM 572 SG CYS A 36 -4.309 -14.208 -10.894 1.00 71.53 S ATOM 0 H CYS A 36 -8.526 -14.324 -9.318 1.00 2.33 H new ATOM 0 HA CYS A 36 -6.045 -12.707 -9.374 1.00 53.44 H new ATOM 0 HB2 CYS A 36 -6.199 -15.373 -9.966 1.00 72.05 H new ATOM 0 HB3 CYS A 36 -6.579 -14.686 -11.533 1.00 72.05 H new ATOM 577 N THR A 37 -6.814 -11.340 -11.316 1.00 61.32 N ATOM 578 CA THR A 37 -7.359 -10.419 -12.305 1.00 34.10 C ATOM 579 C THR A 37 -6.302 -10.022 -13.329 1.00 30.03 C ATOM 580 O THR A 37 -5.190 -10.550 -13.325 1.00 62.11 O ATOM 581 CB THR A 37 -7.917 -9.147 -11.640 1.00 11.41 C ATOM 582 OG1 THR A 37 -8.145 -9.382 -10.246 1.00 22.01 O ATOM 583 CG2 THR A 37 -9.215 -8.713 -12.305 1.00 2.23 C ATOM 0 H THR A 37 -5.902 -11.071 -10.947 1.00 61.32 H new ATOM 0 HA THR A 37 -8.171 -10.942 -12.810 1.00 34.10 H new ATOM 0 HB THR A 37 -7.182 -8.350 -11.758 1.00 11.41 H new ATOM 0 HG1 THR A 37 -8.498 -8.568 -9.830 1.00 22.01 H new ATOM 0 HG21 THR A 37 -9.590 -7.813 -11.818 1.00 2.23 H new ATOM 0 HG22 THR A 37 -9.032 -8.506 -13.359 1.00 2.23 H new ATOM 0 HG23 THR A 37 -9.954 -9.509 -12.214 1.00 2.23 H new ATOM 591 N LYS A 38 -6.655 -9.088 -14.205 1.00 10.52 N ATOM 592 CA LYS A 38 -5.736 -8.617 -15.234 1.00 61.04 C ATOM 593 C LYS A 38 -4.383 -8.252 -14.631 1.00 34.22 C ATOM 594 O LYS A 38 -4.295 -7.882 -13.460 1.00 52.51 O ATOM 595 CB LYS A 38 -6.326 -7.405 -15.959 1.00 74.41 C ATOM 596 CG LYS A 38 -6.365 -7.559 -17.470 1.00 24.43 C ATOM 597 CD LYS A 38 -6.201 -6.221 -18.171 1.00 30.31 C ATOM 598 CE LYS A 38 -7.427 -5.341 -17.984 1.00 51.24 C ATOM 599 NZ LYS A 38 -8.564 -5.785 -18.838 1.00 2.31 N ATOM 0 H LYS A 38 -7.572 -8.642 -14.223 1.00 10.52 H new ATOM 0 HA LYS A 38 -5.589 -9.425 -15.950 1.00 61.04 H new ATOM 0 HB2 LYS A 38 -7.338 -7.231 -15.594 1.00 74.41 H new ATOM 0 HB3 LYS A 38 -5.740 -6.521 -15.707 1.00 74.41 H new ATOM 0 HG2 LYS A 38 -5.573 -8.237 -17.788 1.00 24.43 H new ATOM 0 HG3 LYS A 38 -7.311 -8.012 -17.766 1.00 24.43 H new ATOM 0 HD2 LYS A 38 -5.321 -5.709 -17.780 1.00 30.31 H new ATOM 0 HD3 LYS A 38 -6.028 -6.385 -19.235 1.00 30.31 H new ATOM 0 HE2 LYS A 38 -7.730 -5.359 -16.937 1.00 51.24 H new ATOM 0 HE3 LYS A 38 -7.173 -4.309 -18.225 1.00 51.24 H new ATOM 0 HZ1 LYS A 38 -9.357 -5.121 -18.733 1.00 2.31 H new ATOM 0 HZ2 LYS A 38 -8.262 -5.809 -19.833 1.00 2.31 H new ATOM 0 HZ3 LYS A 38 -8.867 -6.736 -18.545 1.00 2.31 H new ATOM 613 N ASP A 39 -3.333 -8.358 -15.437 1.00 71.31 N ATOM 614 CA ASP A 39 -1.985 -8.037 -14.983 1.00 10.10 C ATOM 615 C ASP A 39 -1.929 -6.628 -14.401 1.00 12.03 C ATOM 616 O ASP A 39 -1.536 -6.436 -13.251 1.00 62.20 O ATOM 617 CB ASP A 39 -0.991 -8.164 -16.138 1.00 63.51 C ATOM 618 CG ASP A 39 -1.584 -7.729 -17.463 1.00 50.25 C ATOM 619 OD1 ASP A 39 -1.324 -6.581 -17.882 1.00 11.25 O ATOM 620 OD2 ASP A 39 -2.307 -8.536 -18.083 1.00 55.01 O ATOM 0 H ASP A 39 -3.389 -8.664 -16.408 1.00 71.31 H new ATOM 0 HA ASP A 39 -1.714 -8.746 -14.200 1.00 10.10 H new ATOM 0 HB2 ASP A 39 -0.109 -7.561 -15.922 1.00 63.51 H new ATOM 0 HB3 ASP A 39 -0.658 -9.199 -16.215 1.00 63.51 H new ATOM 625 N ASN A 40 -2.325 -5.645 -15.203 1.00 61.34 N ATOM 626 CA ASN A 40 -2.318 -4.253 -14.768 1.00 73.42 C ATOM 627 C ASN A 40 -3.577 -3.927 -13.970 1.00 24.14 C ATOM 628 O ASN A 40 -3.732 -2.817 -13.463 1.00 51.23 O ATOM 629 CB ASN A 40 -2.211 -3.320 -15.976 1.00 30.20 C ATOM 630 CG ASN A 40 -0.799 -3.244 -16.524 1.00 72.45 C ATOM 631 OD1 ASN A 40 -0.339 -2.181 -16.939 1.00 43.42 O ATOM 632 ND2 ASN A 40 -0.105 -4.376 -16.529 1.00 61.42 N ATOM 0 H ASN A 40 -2.655 -5.787 -16.158 1.00 61.34 H new ATOM 0 HA ASN A 40 -1.451 -4.104 -14.124 1.00 73.42 H new ATOM 0 HB2 ASN A 40 -2.884 -3.667 -16.760 1.00 30.20 H new ATOM 0 HB3 ASN A 40 -2.541 -2.321 -15.691 1.00 30.20 H new ATOM 0 HD21 ASN A 40 0.850 -4.387 -16.887 1.00 61.42 H new ATOM 0 HD22 ASN A 40 -0.527 -5.234 -16.175 1.00 61.42 H new ATOM 639 N ASN A 41 -4.472 -4.904 -13.861 1.00 42.41 N ATOM 640 CA ASN A 41 -5.717 -4.721 -13.124 1.00 42.40 C ATOM 641 C ASN A 41 -5.448 -4.145 -11.737 1.00 12.11 C ATOM 642 O ASN A 41 -5.513 -2.933 -11.532 1.00 54.52 O ATOM 643 CB ASN A 41 -6.461 -6.052 -13.001 1.00 10.24 C ATOM 644 CG ASN A 41 -7.774 -5.913 -12.255 1.00 53.00 C ATOM 645 OD1 ASN A 41 -8.785 -5.504 -12.826 1.00 40.34 O ATOM 646 ND2 ASN A 41 -7.765 -6.254 -10.972 1.00 23.14 N ATOM 0 H ASN A 41 -4.358 -5.830 -14.274 1.00 42.41 H new ATOM 0 HA ASN A 41 -6.338 -4.016 -13.677 1.00 42.40 H new ATOM 0 HB2 ASN A 41 -6.653 -6.452 -13.997 1.00 10.24 H new ATOM 0 HB3 ASN A 41 -5.827 -6.773 -12.485 1.00 10.24 H new ATOM 0 HD21 ASN A 41 -8.619 -6.182 -10.419 1.00 23.14 H new ATOM 0 HD22 ASN A 41 -6.904 -6.588 -10.539 1.00 23.14 H new ATOM 653 N LYS A 42 -5.145 -5.023 -10.787 1.00 12.44 N ATOM 654 CA LYS A 42 -4.864 -4.603 -9.419 1.00 33.44 C ATOM 655 C LYS A 42 -3.961 -5.612 -8.715 1.00 54.31 C ATOM 656 O LYS A 42 -4.105 -5.859 -7.517 1.00 42.13 O ATOM 657 CB LYS A 42 -6.169 -4.438 -8.636 1.00 30.11 C ATOM 658 CG LYS A 42 -6.890 -3.133 -8.924 1.00 2.41 C ATOM 659 CD LYS A 42 -7.750 -2.700 -7.749 1.00 10.54 C ATOM 660 CE LYS A 42 -9.061 -3.469 -7.704 1.00 31.30 C ATOM 661 NZ LYS A 42 -9.608 -3.553 -6.321 1.00 71.45 N ATOM 0 H LYS A 42 -5.088 -6.030 -10.939 1.00 12.44 H new ATOM 0 HA LYS A 42 -4.347 -3.644 -9.459 1.00 33.44 H new ATOM 0 HB2 LYS A 42 -6.832 -5.270 -8.873 1.00 30.11 H new ATOM 0 HB3 LYS A 42 -5.953 -4.496 -7.569 1.00 30.11 H new ATOM 0 HG2 LYS A 42 -6.160 -2.355 -9.148 1.00 2.41 H new ATOM 0 HG3 LYS A 42 -7.514 -3.249 -9.810 1.00 2.41 H new ATOM 0 HD2 LYS A 42 -7.203 -2.857 -6.819 1.00 10.54 H new ATOM 0 HD3 LYS A 42 -7.956 -1.632 -7.822 1.00 10.54 H new ATOM 0 HE2 LYS A 42 -9.789 -2.983 -8.354 1.00 31.30 H new ATOM 0 HE3 LYS A 42 -8.906 -4.475 -8.095 1.00 31.30 H new ATOM 0 HZ1 LYS A 42 -10.502 -4.085 -6.333 1.00 71.45 H new ATOM 0 HZ2 LYS A 42 -8.924 -4.039 -5.706 1.00 71.45 H new ATOM 0 HZ3 LYS A 42 -9.780 -2.594 -5.957 1.00 71.45 H new ATOM 675 N CYS A 43 -3.030 -6.190 -9.466 1.00 74.22 N ATOM 676 CA CYS A 43 -2.103 -7.171 -8.915 1.00 40.21 C ATOM 677 C CYS A 43 -0.965 -6.483 -8.167 1.00 44.42 C ATOM 678 O CYS A 43 -0.287 -5.610 -8.711 1.00 10.30 O ATOM 679 CB CYS A 43 -1.536 -8.051 -10.031 1.00 32.03 C ATOM 680 SG CYS A 43 -0.254 -9.220 -9.476 1.00 63.05 S ATOM 0 H CYS A 43 -2.897 -5.996 -10.459 1.00 74.22 H new ATOM 0 HA CYS A 43 -2.651 -7.797 -8.211 1.00 40.21 H new ATOM 0 HB2 CYS A 43 -2.352 -8.612 -10.487 1.00 32.03 H new ATOM 0 HB3 CYS A 43 -1.117 -7.410 -10.807 1.00 32.03 H new ATOM 685 N THR A 44 -0.759 -6.882 -6.916 1.00 14.22 N ATOM 686 CA THR A 44 0.295 -6.304 -6.092 1.00 43.05 C ATOM 687 C THR A 44 0.817 -7.315 -5.078 1.00 62.22 C ATOM 688 O THR A 44 0.186 -8.342 -4.829 1.00 33.11 O ATOM 689 CB THR A 44 -0.199 -5.051 -5.344 1.00 63.52 C ATOM 690 OG1 THR A 44 -1.615 -4.912 -5.505 1.00 2.35 O ATOM 691 CG2 THR A 44 0.501 -3.803 -5.859 1.00 12.41 C ATOM 0 H THR A 44 -1.309 -7.604 -6.451 1.00 14.22 H new ATOM 0 HA THR A 44 1.103 -6.020 -6.766 1.00 43.05 H new ATOM 0 HB THR A 44 0.036 -5.169 -4.286 1.00 63.52 H new ATOM 0 HG1 THR A 44 -1.922 -4.114 -5.026 1.00 2.35 H new ATOM 0 HG21 THR A 44 0.136 -2.931 -5.316 1.00 12.41 H new ATOM 0 HG22 THR A 44 1.576 -3.901 -5.708 1.00 12.41 H new ATOM 0 HG23 THR A 44 0.293 -3.682 -6.922 1.00 12.41 H new ATOM 699 N VAL A 45 1.974 -7.018 -4.495 1.00 10.04 N ATOM 700 CA VAL A 45 2.580 -7.901 -3.505 1.00 42.22 C ATOM 701 C VAL A 45 2.406 -7.348 -2.095 1.00 44.52 C ATOM 702 O VAL A 45 2.894 -6.262 -1.779 1.00 31.33 O ATOM 703 CB VAL A 45 4.081 -8.108 -3.782 1.00 41.32 C ATOM 704 CG1 VAL A 45 4.793 -6.768 -3.894 1.00 23.34 C ATOM 705 CG2 VAL A 45 4.710 -8.966 -2.695 1.00 73.32 C ATOM 0 H VAL A 45 2.510 -6.173 -4.691 1.00 10.04 H new ATOM 0 HA VAL A 45 2.068 -8.860 -3.581 1.00 42.22 H new ATOM 0 HB VAL A 45 4.189 -8.630 -4.733 1.00 41.32 H new ATOM 0 HG11 VAL A 45 5.852 -6.934 -4.090 1.00 23.34 H new ATOM 0 HG12 VAL A 45 4.359 -6.192 -4.712 1.00 23.34 H new ATOM 0 HG13 VAL A 45 4.679 -6.216 -2.961 1.00 23.34 H new ATOM 0 HG21 VAL A 45 5.771 -9.102 -2.907 1.00 73.32 H new ATOM 0 HG22 VAL A 45 4.593 -8.474 -1.730 1.00 73.32 H new ATOM 0 HG23 VAL A 45 4.218 -9.938 -2.668 1.00 73.32 H new ATOM 715 N ASP A 46 1.709 -8.101 -1.252 1.00 40.20 N ATOM 716 CA ASP A 46 1.472 -7.687 0.126 1.00 13.10 C ATOM 717 C ASP A 46 1.601 -8.871 1.079 1.00 4.11 C ATOM 718 O ASP A 46 1.184 -9.986 0.763 1.00 44.33 O ATOM 719 CB ASP A 46 0.084 -7.058 0.260 1.00 1.23 C ATOM 720 CG ASP A 46 -0.254 -6.148 -0.904 1.00 73.13 C ATOM 721 OD1 ASP A 46 -1.341 -6.320 -1.496 1.00 11.24 O ATOM 722 OD2 ASP A 46 0.567 -5.264 -1.224 1.00 1.31 O ATOM 0 H ASP A 46 1.298 -9.001 -1.498 1.00 40.20 H new ATOM 0 HA ASP A 46 2.226 -6.946 0.392 1.00 13.10 H new ATOM 0 HB2 ASP A 46 -0.664 -7.848 0.329 1.00 1.23 H new ATOM 0 HB3 ASP A 46 0.034 -6.489 1.188 1.00 1.23 H new ATOM 727 N THR A 47 2.184 -8.622 2.248 1.00 33.31 N ATOM 728 CA THR A 47 2.371 -9.667 3.246 1.00 33.44 C ATOM 729 C THR A 47 1.828 -9.235 4.604 1.00 50.23 C ATOM 730 O THR A 47 1.718 -10.044 5.525 1.00 15.44 O ATOM 731 CB THR A 47 3.857 -10.042 3.396 1.00 4.43 C ATOM 732 OG1 THR A 47 3.999 -11.127 4.320 1.00 73.05 O ATOM 733 CG2 THR A 47 4.669 -8.849 3.879 1.00 24.34 C ATOM 0 H THR A 47 2.535 -7.705 2.526 1.00 33.31 H new ATOM 0 HA THR A 47 1.818 -10.539 2.897 1.00 33.44 H new ATOM 0 HB THR A 47 4.232 -10.347 2.419 1.00 4.43 H new ATOM 0 HG1 THR A 47 3.294 -11.073 4.999 1.00 73.05 H new ATOM 0 HG21 THR A 47 5.716 -9.137 3.978 1.00 24.34 H new ATOM 0 HG22 THR A 47 4.583 -8.035 3.159 1.00 24.34 H new ATOM 0 HG23 THR A 47 4.291 -8.519 4.847 1.00 24.34 H new ATOM 741 N TYR A 48 1.490 -7.956 4.720 1.00 50.52 N ATOM 742 CA TYR A 48 0.960 -7.415 5.966 1.00 71.10 C ATOM 743 C TYR A 48 -0.518 -7.760 6.124 1.00 1.51 C ATOM 744 O TYR A 48 -0.989 -8.028 7.228 1.00 32.42 O ATOM 745 CB TYR A 48 1.149 -5.898 6.010 1.00 51.14 C ATOM 746 CG TYR A 48 2.549 -5.473 6.391 1.00 11.23 C ATOM 747 CD1 TYR A 48 3.398 -4.891 5.458 1.00 51.12 C ATOM 748 CD2 TYR A 48 3.023 -5.654 7.685 1.00 50.14 C ATOM 749 CE1 TYR A 48 4.678 -4.502 5.802 1.00 41.53 C ATOM 750 CE2 TYR A 48 4.301 -5.266 8.038 1.00 70.33 C ATOM 751 CZ TYR A 48 5.125 -4.691 7.093 1.00 53.12 C ATOM 752 OH TYR A 48 6.399 -4.305 7.440 1.00 0.33 O ATOM 0 H TYR A 48 1.574 -7.274 3.966 1.00 50.52 H new ATOM 0 HA TYR A 48 1.510 -7.866 6.792 1.00 71.10 H new ATOM 0 HB2 TYR A 48 0.905 -5.481 5.033 1.00 51.14 H new ATOM 0 HB3 TYR A 48 0.443 -5.473 6.723 1.00 51.14 H new ATOM 0 HD1 TYR A 48 3.051 -4.740 4.446 1.00 51.12 H new ATOM 0 HD2 TYR A 48 2.381 -6.106 8.427 1.00 50.14 H new ATOM 0 HE1 TYR A 48 5.325 -4.052 5.064 1.00 41.53 H new ATOM 0 HE2 TYR A 48 4.653 -5.412 9.048 1.00 70.33 H new ATOM 0 HH TYR A 48 6.556 -4.507 8.386 1.00 0.33 H new ATOM 762 N ASN A 49 -1.244 -7.749 5.011 1.00 65.44 N ATOM 763 CA ASN A 49 -2.668 -8.061 5.024 1.00 53.40 C ATOM 764 C ASN A 49 -2.902 -9.550 4.792 1.00 21.44 C ATOM 765 O ASN A 49 -4.007 -9.970 4.450 1.00 4.12 O ATOM 766 CB ASN A 49 -3.399 -7.246 3.955 1.00 75.11 C ATOM 767 CG ASN A 49 -2.896 -5.818 3.871 1.00 65.23 C ATOM 768 OD1 ASN A 49 -2.825 -5.113 4.877 1.00 2.21 O ATOM 769 ND2 ASN A 49 -2.543 -5.386 2.666 1.00 44.32 N ATOM 0 H ASN A 49 -0.869 -7.527 4.089 1.00 65.44 H new ATOM 0 HA ASN A 49 -3.063 -7.799 6.006 1.00 53.40 H new ATOM 0 HB2 ASN A 49 -3.275 -7.729 2.986 1.00 75.11 H new ATOM 0 HB3 ASN A 49 -4.467 -7.240 4.174 1.00 75.11 H new ATOM 0 HD21 ASN A 49 -2.196 -4.434 2.547 1.00 44.32 H new ATOM 0 HD22 ASN A 49 -2.619 -6.006 1.860 1.00 44.32 H new ATOM 776 N ASN A 50 -1.853 -10.345 4.982 1.00 13.32 N ATOM 777 CA ASN A 50 -1.944 -11.788 4.794 1.00 21.12 C ATOM 778 C ASN A 50 -2.614 -12.123 3.465 1.00 50.50 C ATOM 779 O ASN A 50 -3.174 -13.205 3.296 1.00 62.24 O ATOM 780 CB ASN A 50 -2.724 -12.425 5.946 1.00 62.51 C ATOM 781 CG ASN A 50 -4.192 -12.047 5.929 1.00 73.21 C ATOM 782 OD1 ASN A 50 -4.621 -11.144 6.648 1.00 65.31 O ATOM 783 ND2 ASN A 50 -4.972 -12.738 5.105 1.00 24.53 N ATOM 0 H ASN A 50 -0.931 -10.014 5.266 1.00 13.32 H new ATOM 0 HA ASN A 50 -0.932 -12.192 4.782 1.00 21.12 H new ATOM 0 HB2 ASN A 50 -2.630 -13.509 5.889 1.00 62.51 H new ATOM 0 HB3 ASN A 50 -2.283 -12.117 6.894 1.00 62.51 H new ATOM 0 HD21 ASN A 50 -5.969 -12.528 5.050 1.00 24.53 H new ATOM 0 HD22 ASN A 50 -4.574 -13.478 4.527 1.00 24.53 H new ATOM 790 N ALA A 51 -2.552 -11.185 2.525 1.00 62.21 N ATOM 791 CA ALA A 51 -3.150 -11.381 1.210 1.00 22.01 C ATOM 792 C ALA A 51 -2.097 -11.779 0.182 1.00 44.03 C ATOM 793 O ALA A 51 -0.970 -11.283 0.208 1.00 53.33 O ATOM 794 CB ALA A 51 -3.873 -10.118 0.766 1.00 73.40 C ATOM 0 H ALA A 51 -2.094 -10.282 2.650 1.00 62.21 H new ATOM 0 HA ALA A 51 -3.873 -12.194 1.284 1.00 22.01 H new ATOM 0 HB1 ALA A 51 -4.315 -10.278 -0.217 1.00 73.40 H new ATOM 0 HB2 ALA A 51 -4.659 -9.878 1.482 1.00 73.40 H new ATOM 0 HB3 ALA A 51 -3.164 -9.292 0.715 1.00 73.40 H new ATOM 800 N VAL A 52 -2.470 -12.678 -0.723 1.00 63.42 N ATOM 801 CA VAL A 52 -1.557 -13.143 -1.761 1.00 10.10 C ATOM 802 C VAL A 52 -1.530 -12.178 -2.941 1.00 5.22 C ATOM 803 O VAL A 52 -2.463 -11.401 -3.142 1.00 42.51 O ATOM 804 CB VAL A 52 -1.949 -14.544 -2.267 1.00 3.01 C ATOM 805 CG1 VAL A 52 -0.835 -15.135 -3.117 1.00 61.44 C ATOM 806 CG2 VAL A 52 -2.281 -15.459 -1.098 1.00 2.44 C ATOM 0 H VAL A 52 -3.398 -13.099 -0.759 1.00 63.42 H new ATOM 0 HA VAL A 52 -0.565 -13.192 -1.312 1.00 10.10 H new ATOM 0 HB VAL A 52 -2.839 -14.451 -2.890 1.00 3.01 H new ATOM 0 HG11 VAL A 52 -1.130 -16.125 -3.466 1.00 61.44 H new ATOM 0 HG12 VAL A 52 -0.650 -14.488 -3.975 1.00 61.44 H new ATOM 0 HG13 VAL A 52 0.074 -15.216 -2.521 1.00 61.44 H new ATOM 0 HG21 VAL A 52 -2.556 -16.445 -1.474 1.00 2.44 H new ATOM 0 HG22 VAL A 52 -1.411 -15.548 -0.447 1.00 2.44 H new ATOM 0 HG23 VAL A 52 -3.114 -15.041 -0.534 1.00 2.44 H new ATOM 816 N ASP A 53 -0.454 -12.233 -3.718 1.00 61.44 N ATOM 817 CA ASP A 53 -0.305 -11.365 -4.880 1.00 62.15 C ATOM 818 C ASP A 53 -1.032 -11.945 -6.089 1.00 72.43 C ATOM 819 O ASP A 53 -0.498 -12.799 -6.798 1.00 41.11 O ATOM 820 CB ASP A 53 1.176 -11.165 -5.208 1.00 72.50 C ATOM 821 CG ASP A 53 2.074 -11.434 -4.016 1.00 73.45 C ATOM 822 OD1 ASP A 53 1.747 -10.961 -2.908 1.00 35.32 O ATOM 823 OD2 ASP A 53 3.103 -12.119 -4.192 1.00 42.44 O ATOM 0 H ASP A 53 0.328 -12.870 -3.564 1.00 61.44 H new ATOM 0 HA ASP A 53 -0.750 -10.399 -4.640 1.00 62.15 H new ATOM 0 HB2 ASP A 53 1.456 -11.827 -6.027 1.00 72.50 H new ATOM 0 HB3 ASP A 53 1.334 -10.144 -5.555 1.00 72.50 H new ATOM 828 N CYS A 54 -2.255 -11.478 -6.318 1.00 43.34 N ATOM 829 CA CYS A 54 -3.057 -11.950 -7.440 1.00 71.40 C ATOM 830 C CYS A 54 -4.192 -10.977 -7.746 1.00 1.15 C ATOM 831 O CYS A 54 -5.030 -10.696 -6.889 1.00 11.12 O ATOM 832 CB CYS A 54 -3.628 -13.337 -7.137 1.00 61.22 C ATOM 833 SG CYS A 54 -2.594 -14.713 -7.733 1.00 64.32 S ATOM 0 H CYS A 54 -2.712 -10.772 -5.741 1.00 43.34 H new ATOM 0 HA CYS A 54 -2.410 -12.013 -8.315 1.00 71.40 H new ATOM 0 HB2 CYS A 54 -3.760 -13.436 -6.060 1.00 61.22 H new ATOM 0 HB3 CYS A 54 -4.617 -13.418 -7.588 1.00 61.22 H new ATOM 838 N ASP A 55 -4.212 -10.466 -8.972 1.00 25.23 N ATOM 839 CA ASP A 55 -5.243 -9.525 -9.392 1.00 35.34 C ATOM 840 C ASP A 55 -4.951 -8.986 -10.789 1.00 35.25 C ATOM 841 O ASP A 55 -4.511 -7.846 -10.945 1.00 71.52 O ATOM 842 CB ASP A 55 -5.345 -8.369 -8.396 1.00 42.30 C ATOM 843 CG ASP A 55 -6.560 -8.483 -7.497 1.00 31.40 C ATOM 844 OD1 ASP A 55 -6.841 -7.520 -6.753 1.00 32.42 O ATOM 845 OD2 ASP A 55 -7.231 -9.536 -7.538 1.00 43.11 O ATOM 0 H ASP A 55 -3.525 -10.688 -9.693 1.00 25.23 H new ATOM 0 HA ASP A 55 -6.195 -10.055 -9.419 1.00 35.34 H new ATOM 0 HB2 ASP A 55 -4.444 -8.342 -7.783 1.00 42.30 H new ATOM 0 HB3 ASP A 55 -5.388 -7.426 -8.942 1.00 42.30 H new