USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 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 33 ASN : amide:sc= -2.09 K(o=-3.3,f=-9.9!) USER MOD Set 1.2: A 50 ASN : amide:sc= -1.19! C(o=-3.3!,f=-3.2!) USER MOD Single : A 4 THR OG1 : rot 9:sc= 0.785 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.00336 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.0156 K(o=0.016,f=-2.2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00951) 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 136:sc= -0.41 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.42 K(o=-1.4,f=0) USER MOD Single : A 41 ASN : amide:sc= -2.65 K(o=-2.7,f=-1.2) 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 -23:sc= 1.14 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.059 K(o=-0.059,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 5.075 -3.064 -7.382 1.00 63.31 N ATOM 55 CA THR A 4 4.344 -3.145 -8.640 1.00 43.14 C ATOM 56 C THR A 4 4.418 -4.549 -9.230 1.00 44.43 C ATOM 57 O THR A 4 5.504 -5.088 -9.441 1.00 1.43 O ATOM 58 CB THR A 4 4.888 -2.138 -9.671 1.00 52.33 C ATOM 59 OG1 THR A 4 5.955 -1.376 -9.096 1.00 41.22 O ATOM 60 CG2 THR A 4 3.787 -1.201 -10.145 1.00 11.32 C ATOM 0 HA THR A 4 3.305 -2.902 -8.418 1.00 43.14 H new ATOM 0 HB THR A 4 5.263 -2.696 -10.529 1.00 52.33 H new ATOM 0 HG1 THR A 4 6.194 -1.754 -8.224 1.00 41.22 H new ATOM 0 HG21 THR A 4 4.195 -0.499 -10.872 1.00 11.32 H new ATOM 0 HG22 THR A 4 2.990 -1.782 -10.609 1.00 11.32 H new ATOM 0 HG23 THR A 4 3.387 -0.650 -9.294 1.00 11.32 H new ATOM 68 N GLY A 5 3.256 -5.136 -9.496 1.00 74.13 N ATOM 69 CA GLY A 5 3.212 -6.472 -10.060 1.00 74.45 C ATOM 70 C GLY A 5 2.069 -6.651 -11.040 1.00 14.10 C ATOM 71 O GLY A 5 1.205 -5.782 -11.164 1.00 44.30 O ATOM 0 H GLY A 5 2.344 -4.710 -9.331 1.00 74.13 H new ATOM 0 HA2 GLY A 5 4.155 -6.681 -10.565 1.00 74.45 H new ATOM 0 HA3 GLY A 5 3.113 -7.200 -9.255 1.00 74.45 H new ATOM 75 N LYS A 6 2.062 -7.780 -11.740 1.00 21.32 N ATOM 76 CA LYS A 6 1.017 -8.071 -12.714 1.00 63.23 C ATOM 77 C LYS A 6 0.716 -9.566 -12.760 1.00 3.15 C ATOM 78 O LYS A 6 1.627 -10.391 -12.830 1.00 25.22 O ATOM 79 CB LYS A 6 1.436 -7.582 -14.103 1.00 31.33 C ATOM 80 CG LYS A 6 2.292 -8.578 -14.866 1.00 4.04 C ATOM 81 CD LYS A 6 3.640 -8.783 -14.195 1.00 22.45 C ATOM 82 CE LYS A 6 4.429 -7.485 -14.120 1.00 64.32 C ATOM 83 NZ LYS A 6 5.874 -7.697 -14.412 1.00 23.23 N ATOM 0 H LYS A 6 2.769 -8.509 -11.651 1.00 21.32 H new ATOM 0 HA LYS A 6 0.113 -7.546 -12.407 1.00 63.23 H new ATOM 0 HB2 LYS A 6 0.542 -7.362 -14.686 1.00 31.33 H new ATOM 0 HB3 LYS A 6 1.987 -6.647 -13.999 1.00 31.33 H new ATOM 0 HG2 LYS A 6 1.769 -9.532 -14.933 1.00 4.04 H new ATOM 0 HG3 LYS A 6 2.442 -8.224 -15.886 1.00 4.04 H new ATOM 0 HD2 LYS A 6 3.491 -9.178 -13.190 1.00 22.45 H new ATOM 0 HD3 LYS A 6 4.213 -9.527 -14.748 1.00 22.45 H new ATOM 0 HE2 LYS A 6 4.016 -6.768 -14.829 1.00 64.32 H new ATOM 0 HE3 LYS A 6 4.319 -7.050 -13.127 1.00 64.32 H new ATOM 0 HZ1 LYS A 6 6.377 -6.789 -14.351 1.00 23.23 H new ATOM 0 HZ2 LYS A 6 6.274 -8.362 -13.720 1.00 23.23 H new ATOM 0 HZ3 LYS A 6 5.981 -8.088 -15.370 1.00 23.23 H new ATOM 97 N CYS A 7 -0.567 -9.908 -12.720 1.00 52.23 N ATOM 98 CA CYS A 7 -0.989 -11.303 -12.758 1.00 1.22 C ATOM 99 C CYS A 7 -1.886 -11.568 -13.964 1.00 3.32 C ATOM 100 O CYS A 7 -2.758 -10.763 -14.293 1.00 4.42 O ATOM 101 CB CYS A 7 -1.728 -11.669 -11.469 1.00 4.11 C ATOM 102 SG CYS A 7 -3.401 -12.338 -11.735 1.00 40.34 S ATOM 0 H CYS A 7 -1.333 -9.237 -12.661 1.00 52.23 H new ATOM 0 HA CYS A 7 -0.098 -11.924 -12.847 1.00 1.22 H new ATOM 0 HB2 CYS A 7 -1.138 -12.403 -10.921 1.00 4.11 H new ATOM 0 HB3 CYS A 7 -1.799 -10.782 -10.839 1.00 4.11 H new ATOM 107 N THR A 8 -1.666 -12.703 -14.620 1.00 44.20 N ATOM 108 CA THR A 8 -2.452 -13.074 -15.790 1.00 21.35 C ATOM 109 C THR A 8 -3.682 -13.882 -15.391 1.00 42.12 C ATOM 110 O THR A 8 -3.568 -14.951 -14.792 1.00 20.41 O ATOM 111 CB THR A 8 -1.616 -13.893 -16.791 1.00 73.33 C ATOM 112 OG1 THR A 8 -2.433 -14.297 -17.896 1.00 32.22 O ATOM 113 CG2 THR A 8 -1.018 -15.121 -16.121 1.00 11.12 C ATOM 0 H THR A 8 -0.950 -13.381 -14.361 1.00 44.20 H new ATOM 0 HA THR A 8 -2.769 -12.146 -16.266 1.00 21.35 H new ATOM 0 HB THR A 8 -0.802 -13.263 -17.151 1.00 73.33 H new ATOM 0 HG1 THR A 8 -1.894 -14.816 -18.529 1.00 32.22 H new ATOM 0 HG21 THR A 8 -0.432 -15.683 -16.848 1.00 11.12 H new ATOM 0 HG22 THR A 8 -0.374 -14.809 -15.299 1.00 11.12 H new ATOM 0 HG23 THR A 8 -1.819 -15.751 -15.735 1.00 11.12 H new ATOM 121 N LYS A 9 -4.858 -13.364 -15.728 1.00 73.41 N ATOM 122 CA LYS A 9 -6.111 -14.038 -15.408 1.00 31.14 C ATOM 123 C LYS A 9 -6.190 -15.397 -16.096 1.00 42.13 C ATOM 124 O LYS A 9 -7.016 -16.237 -15.740 1.00 22.12 O ATOM 125 CB LYS A 9 -7.301 -13.172 -15.827 1.00 33.31 C ATOM 126 CG LYS A 9 -8.503 -13.303 -14.907 1.00 23.33 C ATOM 127 CD LYS A 9 -9.511 -14.305 -15.445 1.00 3.21 C ATOM 128 CE LYS A 9 -10.747 -13.610 -15.996 1.00 23.31 C ATOM 129 NZ LYS A 9 -10.679 -13.449 -17.475 1.00 35.03 N ATOM 0 H LYS A 9 -4.970 -12.479 -16.223 1.00 73.41 H new ATOM 0 HA LYS A 9 -6.145 -14.195 -14.330 1.00 31.14 H new ATOM 0 HB2 LYS A 9 -6.988 -12.128 -15.855 1.00 33.31 H new ATOM 0 HB3 LYS A 9 -7.598 -13.443 -16.840 1.00 33.31 H new ATOM 0 HG2 LYS A 9 -8.172 -13.615 -13.916 1.00 23.33 H new ATOM 0 HG3 LYS A 9 -8.982 -12.331 -14.791 1.00 23.33 H new ATOM 0 HD2 LYS A 9 -9.048 -14.903 -16.230 1.00 3.21 H new ATOM 0 HD3 LYS A 9 -9.802 -14.992 -14.651 1.00 3.21 H new ATOM 0 HE2 LYS A 9 -11.635 -14.186 -15.734 1.00 23.31 H new ATOM 0 HE3 LYS A 9 -10.852 -12.631 -15.528 1.00 23.31 H new ATOM 0 HZ1 LYS A 9 -11.539 -12.971 -17.812 1.00 35.03 H new ATOM 0 HZ2 LYS A 9 -9.846 -12.878 -17.724 1.00 35.03 H new ATOM 0 HZ3 LYS A 9 -10.604 -14.385 -17.923 1.00 35.03 H new ATOM 143 N SER A 10 -5.324 -15.606 -17.083 1.00 74.22 N ATOM 144 CA SER A 10 -5.298 -16.862 -17.823 1.00 61.41 C ATOM 145 C SER A 10 -4.713 -17.983 -16.969 1.00 61.53 C ATOM 146 O SER A 10 -5.235 -19.098 -16.945 1.00 25.50 O ATOM 147 CB SER A 10 -4.482 -16.705 -19.107 1.00 64.25 C ATOM 148 OG SER A 10 -5.069 -15.748 -19.971 1.00 54.22 O ATOM 0 H SER A 10 -4.632 -14.922 -17.388 1.00 74.22 H new ATOM 0 HA SER A 10 -6.324 -17.124 -18.083 1.00 61.41 H new ATOM 0 HB2 SER A 10 -3.465 -16.401 -18.860 1.00 64.25 H new ATOM 0 HB3 SER A 10 -4.413 -17.666 -19.617 1.00 64.25 H new ATOM 0 HG SER A 10 -4.527 -15.665 -20.784 1.00 54.22 H new ATOM 154 N LYS A 11 -3.625 -17.679 -16.269 1.00 73.44 N ATOM 155 CA LYS A 11 -2.968 -18.659 -15.412 1.00 43.34 C ATOM 156 C LYS A 11 -3.346 -18.443 -13.950 1.00 63.24 C ATOM 157 O LYS A 11 -3.106 -19.304 -13.104 1.00 42.45 O ATOM 158 CB LYS A 11 -1.449 -18.571 -15.576 1.00 24.54 C ATOM 159 CG LYS A 11 -0.770 -19.926 -15.683 1.00 4.11 C ATOM 160 CD LYS A 11 0.499 -19.849 -16.515 1.00 64.12 C ATOM 161 CE LYS A 11 0.766 -21.155 -17.247 1.00 74.54 C ATOM 162 NZ LYS A 11 1.606 -22.083 -16.440 1.00 13.32 N ATOM 0 H LYS A 11 -3.180 -16.761 -16.278 1.00 73.44 H new ATOM 0 HA LYS A 11 -3.303 -19.652 -15.712 1.00 43.34 H new ATOM 0 HB2 LYS A 11 -1.221 -17.988 -16.469 1.00 24.54 H new ATOM 0 HB3 LYS A 11 -1.031 -18.030 -14.727 1.00 24.54 H new ATOM 0 HG2 LYS A 11 -0.530 -20.294 -14.685 1.00 4.11 H new ATOM 0 HG3 LYS A 11 -1.457 -20.644 -16.131 1.00 4.11 H new ATOM 0 HD2 LYS A 11 0.413 -19.037 -17.237 1.00 64.12 H new ATOM 0 HD3 LYS A 11 1.345 -19.613 -15.869 1.00 64.12 H new ATOM 0 HE2 LYS A 11 -0.182 -21.638 -17.485 1.00 74.54 H new ATOM 0 HE3 LYS A 11 1.264 -20.945 -18.194 1.00 74.54 H new ATOM 0 HZ1 LYS A 11 1.765 -22.961 -16.974 1.00 13.32 H new ATOM 0 HZ2 LYS A 11 2.521 -21.633 -16.234 1.00 13.32 H new ATOM 0 HZ3 LYS A 11 1.120 -22.304 -15.548 1.00 13.32 H new ATOM 176 N ASN A 12 -3.939 -17.290 -13.661 1.00 53.32 N ATOM 177 CA ASN A 12 -4.351 -16.962 -12.301 1.00 73.21 C ATOM 178 C ASN A 12 -3.146 -16.899 -11.368 1.00 10.41 C ATOM 179 O ASN A 12 -3.187 -17.412 -10.250 1.00 42.33 O ATOM 180 CB ASN A 12 -5.355 -17.997 -11.787 1.00 4.52 C ATOM 181 CG ASN A 12 -6.621 -17.357 -11.251 1.00 71.04 C ATOM 182 OD1 ASN A 12 -7.206 -16.482 -11.890 1.00 70.22 O ATOM 183 ND2 ASN A 12 -7.051 -17.792 -10.072 1.00 64.15 N ATOM 0 H ASN A 12 -4.145 -16.567 -14.350 1.00 53.32 H new ATOM 0 HA ASN A 12 -4.826 -15.981 -12.318 1.00 73.21 H new ATOM 0 HB2 ASN A 12 -5.611 -18.683 -12.595 1.00 4.52 H new ATOM 0 HB3 ASN A 12 -4.890 -18.591 -11.000 1.00 4.52 H new ATOM 0 HD21 ASN A 12 -7.898 -17.399 -9.661 1.00 64.15 H new ATOM 0 HD22 ASN A 12 -6.534 -18.519 -9.577 1.00 64.15 H new ATOM 190 N GLU A 13 -2.075 -16.265 -11.836 1.00 11.24 N ATOM 191 CA GLU A 13 -0.858 -16.135 -11.042 1.00 54.45 C ATOM 192 C GLU A 13 -0.214 -14.768 -11.255 1.00 13.54 C ATOM 193 O GLU A 13 -0.425 -14.122 -12.282 1.00 15.34 O ATOM 194 CB GLU A 13 0.135 -17.240 -11.406 1.00 73.41 C ATOM 195 CG GLU A 13 0.704 -17.110 -12.809 1.00 75.41 C ATOM 196 CD GLU A 13 1.286 -18.412 -13.325 1.00 41.22 C ATOM 197 OE1 GLU A 13 0.799 -19.485 -12.911 1.00 54.45 O ATOM 198 OE2 GLU A 13 2.229 -18.358 -14.142 1.00 50.30 O ATOM 0 H GLU A 13 -2.025 -15.834 -12.759 1.00 11.24 H new ATOM 0 HA GLU A 13 -1.128 -16.231 -9.990 1.00 54.45 H new ATOM 0 HB2 GLU A 13 0.955 -17.230 -10.688 1.00 73.41 H new ATOM 0 HB3 GLU A 13 -0.360 -18.207 -11.312 1.00 73.41 H new ATOM 0 HG2 GLU A 13 -0.081 -16.774 -13.486 1.00 75.41 H new ATOM 0 HG3 GLU A 13 1.478 -16.343 -12.813 1.00 75.41 H new ATOM 205 N CYS A 14 0.572 -14.332 -10.276 1.00 31.22 N ATOM 206 CA CYS A 14 1.247 -13.042 -10.353 1.00 33.32 C ATOM 207 C CYS A 14 2.757 -13.209 -10.207 1.00 54.33 C ATOM 208 O CYS A 14 3.231 -14.158 -9.583 1.00 72.22 O ATOM 209 CB CYS A 14 0.719 -12.102 -9.267 1.00 43.34 C ATOM 210 SG CYS A 14 0.902 -10.333 -9.663 1.00 50.03 S ATOM 0 H CYS A 14 0.757 -14.854 -9.419 1.00 31.22 H new ATOM 0 HA CYS A 14 1.040 -12.609 -11.332 1.00 33.32 H new ATOM 0 HB2 CYS A 14 -0.336 -12.318 -9.096 1.00 43.34 H new ATOM 0 HB3 CYS A 14 1.243 -12.311 -8.334 1.00 43.34 H new ATOM 370 N PHE A 25 6.793 -16.538 -9.923 1.00 23.33 N ATOM 371 CA PHE A 25 5.357 -16.550 -10.176 1.00 43.25 C ATOM 372 C PHE A 25 4.633 -17.429 -9.161 1.00 54.23 C ATOM 373 O PHE A 25 5.185 -18.415 -8.673 1.00 35.22 O ATOM 374 CB PHE A 25 5.073 -17.048 -11.595 1.00 34.32 C ATOM 375 CG PHE A 25 5.485 -18.474 -11.823 1.00 32.50 C ATOM 376 CD1 PHE A 25 6.785 -18.784 -12.187 1.00 5.15 C ATOM 377 CD2 PHE A 25 4.571 -19.506 -11.674 1.00 43.44 C ATOM 378 CE1 PHE A 25 7.168 -20.095 -12.397 1.00 22.30 C ATOM 379 CE2 PHE A 25 4.948 -20.819 -11.883 1.00 43.20 C ATOM 380 CZ PHE A 25 6.248 -21.114 -12.246 1.00 11.00 C ATOM 0 HA PHE A 25 4.986 -15.530 -10.075 1.00 43.25 H new ATOM 0 HB2 PHE A 25 4.007 -16.949 -11.800 1.00 34.32 H new ATOM 0 HB3 PHE A 25 5.595 -16.409 -12.307 1.00 34.32 H new ATOM 0 HD1 PHE A 25 7.508 -17.991 -12.308 1.00 5.15 H new ATOM 0 HD2 PHE A 25 3.553 -19.281 -11.391 1.00 43.44 H new ATOM 0 HE1 PHE A 25 8.185 -20.323 -12.679 1.00 22.30 H new ATOM 0 HE2 PHE A 25 4.227 -21.614 -11.763 1.00 43.20 H new ATOM 0 HZ PHE A 25 6.544 -22.139 -12.411 1.00 11.00 H new ATOM 390 N ILE A 26 3.394 -17.063 -8.849 1.00 21.13 N ATOM 391 CA ILE A 26 2.594 -17.818 -7.893 1.00 14.04 C ATOM 392 C ILE A 26 1.123 -17.829 -8.295 1.00 33.12 C ATOM 393 O ILE A 26 0.515 -16.778 -8.499 1.00 1.24 O ATOM 394 CB ILE A 26 2.721 -17.240 -6.471 1.00 1.41 C ATOM 395 CG1 ILE A 26 1.852 -18.034 -5.494 1.00 10.12 C ATOM 396 CG2 ILE A 26 2.331 -15.769 -6.460 1.00 70.14 C ATOM 397 CD1 ILE A 26 2.379 -18.030 -4.076 1.00 15.42 C ATOM 0 H ILE A 26 2.923 -16.249 -9.244 1.00 21.13 H new ATOM 0 HA ILE A 26 2.978 -18.838 -7.897 1.00 14.04 H new ATOM 0 HB ILE A 26 3.760 -17.323 -6.153 1.00 1.41 H new ATOM 0 HG12 ILE A 26 0.843 -17.621 -5.499 1.00 10.12 H new ATOM 0 HG13 ILE A 26 1.776 -19.064 -5.842 1.00 10.12 H new ATOM 0 HG21 ILE A 26 2.426 -15.375 -5.448 1.00 70.14 H new ATOM 0 HG22 ILE A 26 2.988 -15.213 -7.129 1.00 70.14 H new ATOM 0 HG23 ILE A 26 1.299 -15.664 -6.795 1.00 70.14 H new ATOM 0 HD11 ILE A 26 1.713 -18.612 -3.439 1.00 15.42 H new ATOM 0 HD12 ILE A 26 3.376 -18.470 -4.057 1.00 15.42 H new ATOM 0 HD13 ILE A 26 2.428 -17.005 -3.709 1.00 15.42 H new ATOM 409 N LYS A 27 0.554 -19.025 -8.406 1.00 5.01 N ATOM 410 CA LYS A 27 -0.847 -19.175 -8.780 1.00 64.14 C ATOM 411 C LYS A 27 -1.749 -19.103 -7.553 1.00 22.24 C ATOM 412 O LYS A 27 -1.386 -19.576 -6.475 1.00 35.02 O ATOM 413 CB LYS A 27 -1.062 -20.504 -9.508 1.00 21.45 C ATOM 414 CG LYS A 27 -1.003 -21.715 -8.592 1.00 53.10 C ATOM 415 CD LYS A 27 -0.376 -22.911 -9.289 1.00 13.05 C ATOM 416 CE LYS A 27 -0.650 -24.202 -8.533 1.00 72.53 C ATOM 417 NZ LYS A 27 -0.608 -25.390 -9.431 1.00 51.32 N ATOM 0 H LYS A 27 1.043 -19.905 -8.242 1.00 5.01 H new ATOM 0 HA LYS A 27 -1.108 -18.355 -9.449 1.00 64.14 H new ATOM 0 HB2 LYS A 27 -2.031 -20.483 -10.007 1.00 21.45 H new ATOM 0 HB3 LYS A 27 -0.305 -20.610 -10.285 1.00 21.45 H new ATOM 0 HG2 LYS A 27 -0.427 -21.470 -7.700 1.00 53.10 H new ATOM 0 HG3 LYS A 27 -2.009 -21.972 -8.261 1.00 53.10 H new ATOM 0 HD2 LYS A 27 -0.770 -22.991 -10.302 1.00 13.05 H new ATOM 0 HD3 LYS A 27 0.700 -22.760 -9.376 1.00 13.05 H new ATOM 0 HE2 LYS A 27 0.087 -24.321 -7.738 1.00 72.53 H new ATOM 0 HE3 LYS A 27 -1.628 -24.142 -8.055 1.00 72.53 H new ATOM 0 HZ1 LYS A 27 -0.800 -26.250 -8.878 1.00 51.32 H new ATOM 0 HZ2 LYS A 27 -1.328 -25.289 -10.175 1.00 51.32 H new ATOM 0 HZ3 LYS A 27 0.333 -25.462 -9.868 1.00 51.32 H new ATOM 431 N CYS A 28 -2.926 -18.510 -7.723 1.00 22.43 N ATOM 432 CA CYS A 28 -3.881 -18.377 -6.629 1.00 63.52 C ATOM 433 C CYS A 28 -5.178 -19.116 -6.947 1.00 24.43 C ATOM 434 O CYS A 28 -5.612 -19.194 -8.096 1.00 41.42 O ATOM 435 CB CYS A 28 -4.175 -16.901 -6.358 1.00 55.23 C ATOM 436 SG CYS A 28 -2.692 -15.846 -6.297 1.00 3.45 S ATOM 0 H CYS A 28 -3.241 -18.114 -8.608 1.00 22.43 H new ATOM 0 HA CYS A 28 -3.439 -18.822 -5.737 1.00 63.52 H new ATOM 0 HB2 CYS A 28 -4.843 -16.526 -7.134 1.00 55.23 H new ATOM 0 HB3 CYS A 28 -4.708 -16.816 -5.411 1.00 55.23 H new ATOM 441 N PRO A 29 -5.812 -19.673 -5.904 1.00 42.01 N ATOM 442 CA PRO A 29 -7.068 -20.415 -6.046 1.00 52.21 C ATOM 443 C PRO A 29 -8.241 -19.507 -6.400 1.00 42.41 C ATOM 444 O PRO A 29 -8.051 -18.366 -6.824 1.00 22.33 O ATOM 445 CB PRO A 29 -7.272 -21.036 -4.662 1.00 2.22 C ATOM 446 CG PRO A 29 -6.532 -20.138 -3.731 1.00 63.14 C ATOM 447 CD PRO A 29 -5.352 -19.620 -4.506 1.00 64.53 C ATOM 0 HA PRO A 29 -7.020 -21.146 -6.853 1.00 52.21 H new ATOM 0 HB2 PRO A 29 -8.330 -21.089 -4.404 1.00 2.22 H new ATOM 0 HB3 PRO A 29 -6.883 -22.054 -4.623 1.00 2.22 H new ATOM 0 HG2 PRO A 29 -7.166 -19.319 -3.392 1.00 63.14 H new ATOM 0 HG3 PRO A 29 -6.208 -20.679 -2.842 1.00 63.14 H new ATOM 0 HD2 PRO A 29 -5.089 -18.605 -4.208 1.00 64.53 H new ATOM 0 HD3 PRO A 29 -4.467 -20.237 -4.351 1.00 64.53 H new ATOM 455 N LYS A 30 -9.454 -20.019 -6.224 1.00 11.23 N ATOM 456 CA LYS A 30 -10.659 -19.254 -6.523 1.00 1.13 C ATOM 457 C LYS A 30 -11.365 -18.828 -5.240 1.00 12.23 C ATOM 458 O LYS A 30 -12.501 -18.353 -5.273 1.00 22.34 O ATOM 459 CB LYS A 30 -11.610 -20.081 -7.391 1.00 13.52 C ATOM 460 CG LYS A 30 -11.198 -20.147 -8.851 1.00 55.33 C ATOM 461 CD LYS A 30 -11.492 -21.511 -9.452 1.00 74.03 C ATOM 462 CE LYS A 30 -10.212 -22.262 -9.784 1.00 3.34 C ATOM 463 NZ LYS A 30 -9.434 -22.599 -8.559 1.00 41.13 N ATOM 0 H LYS A 30 -9.629 -20.961 -5.875 1.00 11.23 H new ATOM 0 HA LYS A 30 -10.365 -18.358 -7.069 1.00 1.13 H new ATOM 0 HB2 LYS A 30 -11.665 -21.094 -6.992 1.00 13.52 H new ATOM 0 HB3 LYS A 30 -12.612 -19.657 -7.324 1.00 13.52 H new ATOM 0 HG2 LYS A 30 -11.727 -19.378 -9.414 1.00 55.33 H new ATOM 0 HG3 LYS A 30 -10.133 -19.931 -8.940 1.00 55.33 H new ATOM 0 HD2 LYS A 30 -12.088 -22.097 -8.752 1.00 74.03 H new ATOM 0 HD3 LYS A 30 -12.089 -21.390 -10.356 1.00 74.03 H new ATOM 0 HE2 LYS A 30 -10.457 -23.178 -10.322 1.00 3.34 H new ATOM 0 HE3 LYS A 30 -9.597 -21.656 -10.450 1.00 3.34 H new ATOM 0 HZ1 LYS A 30 -8.604 -23.169 -8.821 1.00 41.13 H new ATOM 0 HZ2 LYS A 30 -9.120 -21.723 -8.095 1.00 41.13 H new ATOM 0 HZ3 LYS A 30 -10.034 -23.141 -7.905 1.00 41.13 H new ATOM 477 N PHE A 31 -10.686 -18.999 -4.111 1.00 5.14 N ATOM 478 CA PHE A 31 -11.248 -18.631 -2.816 1.00 71.34 C ATOM 479 C PHE A 31 -10.989 -17.159 -2.509 1.00 20.41 C ATOM 480 O PHE A 31 -10.264 -16.481 -3.236 1.00 44.41 O ATOM 481 CB PHE A 31 -10.654 -19.507 -1.711 1.00 73.11 C ATOM 482 CG PHE A 31 -11.648 -19.893 -0.653 1.00 72.12 C ATOM 483 CD1 PHE A 31 -11.467 -19.500 0.663 1.00 24.30 C ATOM 484 CD2 PHE A 31 -12.764 -20.649 -0.975 1.00 22.20 C ATOM 485 CE1 PHE A 31 -12.379 -19.853 1.639 1.00 74.50 C ATOM 486 CE2 PHE A 31 -13.680 -21.005 -0.003 1.00 52.04 C ATOM 487 CZ PHE A 31 -13.487 -20.608 1.305 1.00 12.33 C ATOM 0 H PHE A 31 -9.745 -19.390 -4.066 1.00 5.14 H new ATOM 0 HA PHE A 31 -12.325 -18.791 -2.857 1.00 71.34 H new ATOM 0 HB2 PHE A 31 -10.241 -20.411 -2.158 1.00 73.11 H new ATOM 0 HB3 PHE A 31 -9.825 -18.976 -1.243 1.00 73.11 H new ATOM 0 HD1 PHE A 31 -10.602 -18.910 0.929 1.00 24.30 H new ATOM 0 HD2 PHE A 31 -12.920 -20.963 -1.996 1.00 22.20 H new ATOM 0 HE1 PHE A 31 -12.226 -19.539 2.661 1.00 74.50 H new ATOM 0 HE2 PHE A 31 -14.546 -21.593 -0.267 1.00 52.04 H new ATOM 0 HZ PHE A 31 -14.201 -20.887 2.066 1.00 12.33 H new ATOM 497 N ASP A 32 -11.588 -16.673 -1.427 1.00 65.13 N ATOM 498 CA ASP A 32 -11.422 -15.282 -1.022 1.00 40.02 C ATOM 499 C ASP A 32 -9.951 -14.958 -0.778 1.00 34.52 C ATOM 500 O ASP A 32 -9.147 -15.849 -0.507 1.00 43.30 O ATOM 501 CB ASP A 32 -12.237 -14.996 0.240 1.00 4.23 C ATOM 502 CG ASP A 32 -13.731 -15.034 -0.014 1.00 3.03 C ATOM 503 OD1 ASP A 32 -14.298 -13.982 -0.377 1.00 72.43 O ATOM 504 OD2 ASP A 32 -14.332 -16.116 0.150 1.00 15.32 O ATOM 0 H ASP A 32 -12.192 -17.221 -0.815 1.00 65.13 H new ATOM 0 HA ASP A 32 -11.785 -14.648 -1.831 1.00 40.02 H new ATOM 0 HB2 ASP A 32 -11.983 -15.728 1.006 1.00 4.23 H new ATOM 0 HB3 ASP A 32 -11.963 -14.016 0.632 1.00 4.23 H new ATOM 509 N ASN A 33 -9.608 -13.678 -0.877 1.00 20.35 N ATOM 510 CA ASN A 33 -8.234 -13.237 -0.668 1.00 24.32 C ATOM 511 C ASN A 33 -7.271 -14.014 -1.562 1.00 15.13 C ATOM 512 O ASN A 33 -6.078 -14.106 -1.275 1.00 64.34 O ATOM 513 CB ASN A 33 -7.837 -13.412 0.800 1.00 53.43 C ATOM 514 CG ASN A 33 -6.540 -12.702 1.137 1.00 51.15 C ATOM 515 OD1 ASN A 33 -5.942 -12.041 0.287 1.00 74.21 O ATOM 516 ND2 ASN A 33 -6.099 -12.836 2.382 1.00 64.13 N ATOM 0 H ASN A 33 -10.262 -12.928 -1.101 1.00 20.35 H new ATOM 0 HA ASN A 33 -8.175 -12.181 -0.930 1.00 24.32 H new ATOM 0 HB2 ASN A 33 -8.634 -13.029 1.437 1.00 53.43 H new ATOM 0 HB3 ASN A 33 -7.735 -14.474 1.022 1.00 53.43 H new ATOM 0 HD21 ASN A 33 -5.232 -12.381 2.668 1.00 64.13 H new ATOM 0 HD22 ASN A 33 -6.627 -13.394 3.053 1.00 64.13 H new ATOM 523 N LYS A 34 -7.799 -14.571 -2.647 1.00 13.45 N ATOM 524 CA LYS A 34 -6.989 -15.338 -3.585 1.00 22.03 C ATOM 525 C LYS A 34 -7.522 -15.196 -5.007 1.00 4.21 C ATOM 526 O LYS A 34 -7.461 -16.135 -5.801 1.00 33.15 O ATOM 527 CB LYS A 34 -6.967 -16.814 -3.182 1.00 65.44 C ATOM 528 CG LYS A 34 -5.972 -17.129 -2.078 1.00 13.10 C ATOM 529 CD LYS A 34 -6.667 -17.322 -0.740 1.00 51.55 C ATOM 530 CE LYS A 34 -5.850 -18.204 0.190 1.00 5.13 C ATOM 531 NZ LYS A 34 -6.070 -17.855 1.621 1.00 2.21 N ATOM 0 H LYS A 34 -8.785 -14.505 -2.898 1.00 13.45 H new ATOM 0 HA LYS A 34 -5.973 -14.944 -3.556 1.00 22.03 H new ATOM 0 HB2 LYS A 34 -7.965 -17.107 -2.855 1.00 65.44 H new ATOM 0 HB3 LYS A 34 -6.728 -17.417 -4.058 1.00 65.44 H new ATOM 0 HG2 LYS A 34 -5.416 -18.031 -2.334 1.00 13.10 H new ATOM 0 HG3 LYS A 34 -5.246 -16.319 -1.999 1.00 13.10 H new ATOM 0 HD2 LYS A 34 -6.832 -16.352 -0.271 1.00 51.55 H new ATOM 0 HD3 LYS A 34 -7.648 -17.770 -0.900 1.00 51.55 H new ATOM 0 HE2 LYS A 34 -6.115 -19.248 0.026 1.00 5.13 H new ATOM 0 HE3 LYS A 34 -4.792 -18.102 -0.050 1.00 5.13 H new ATOM 0 HZ1 LYS A 34 -5.495 -18.479 2.223 1.00 2.21 H new ATOM 0 HZ2 LYS A 34 -5.793 -16.866 1.784 1.00 2.21 H new ATOM 0 HZ3 LYS A 34 -7.076 -17.976 1.857 1.00 2.21 H new ATOM 545 N LYS A 35 -8.042 -14.015 -5.323 1.00 50.15 N ATOM 546 CA LYS A 35 -8.583 -13.748 -6.651 1.00 11.22 C ATOM 547 C LYS A 35 -7.509 -13.177 -7.571 1.00 71.35 C ATOM 548 O LYS A 35 -6.599 -12.479 -7.123 1.00 31.41 O ATOM 549 CB LYS A 35 -9.760 -12.774 -6.558 1.00 30.11 C ATOM 550 CG LYS A 35 -9.340 -11.315 -6.504 1.00 22.52 C ATOM 551 CD LYS A 35 -10.538 -10.396 -6.339 1.00 10.34 C ATOM 552 CE LYS A 35 -11.052 -10.401 -4.907 1.00 24.21 C ATOM 553 NZ LYS A 35 -12.530 -10.229 -4.847 1.00 64.22 N ATOM 0 H LYS A 35 -8.100 -13.227 -4.678 1.00 50.15 H new ATOM 0 HA LYS A 35 -8.932 -14.692 -7.070 1.00 11.22 H new ATOM 0 HB2 LYS A 35 -10.413 -12.924 -7.418 1.00 30.11 H new ATOM 0 HB3 LYS A 35 -10.345 -13.008 -5.669 1.00 30.11 H new ATOM 0 HG2 LYS A 35 -8.648 -11.165 -5.675 1.00 22.52 H new ATOM 0 HG3 LYS A 35 -8.804 -11.056 -7.417 1.00 22.52 H new ATOM 0 HD2 LYS A 35 -10.261 -9.381 -6.624 1.00 10.34 H new ATOM 0 HD3 LYS A 35 -11.334 -10.710 -7.014 1.00 10.34 H new ATOM 0 HE2 LYS A 35 -10.776 -11.339 -4.425 1.00 24.21 H new ATOM 0 HE3 LYS A 35 -10.570 -9.601 -4.346 1.00 24.21 H new ATOM 0 HZ1 LYS A 35 -12.841 -10.238 -3.854 1.00 64.22 H new ATOM 0 HZ2 LYS A 35 -12.792 -9.322 -5.284 1.00 64.22 H new ATOM 0 HZ3 LYS A 35 -12.991 -11.007 -5.361 1.00 64.22 H new ATOM 567 N CYS A 36 -7.621 -13.477 -8.861 1.00 74.11 N ATOM 568 CA CYS A 36 -6.661 -12.994 -9.846 1.00 11.53 C ATOM 569 C CYS A 36 -7.362 -12.204 -10.947 1.00 52.22 C ATOM 570 O CYS A 36 -8.436 -12.586 -11.415 1.00 25.34 O ATOM 571 CB CYS A 36 -5.890 -14.166 -10.455 1.00 40.13 C ATOM 572 SG CYS A 36 -4.120 -13.831 -10.727 1.00 51.32 S ATOM 0 H CYS A 36 -8.368 -14.053 -9.249 1.00 74.11 H new ATOM 0 HA CYS A 36 -5.960 -12.332 -9.339 1.00 11.53 H new ATOM 0 HB2 CYS A 36 -5.988 -15.031 -9.800 1.00 40.13 H new ATOM 0 HB3 CYS A 36 -6.349 -14.433 -11.407 1.00 40.13 H new ATOM 577 N THR A 37 -6.748 -11.099 -11.358 1.00 42.15 N ATOM 578 CA THR A 37 -7.312 -10.254 -12.404 1.00 31.53 C ATOM 579 C THR A 37 -6.271 -9.928 -13.468 1.00 51.43 C ATOM 580 O THR A 37 -5.174 -10.486 -13.471 1.00 3.12 O ATOM 581 CB THR A 37 -7.868 -8.940 -11.825 1.00 0.33 C ATOM 582 OG1 THR A 37 -8.076 -9.075 -10.414 1.00 42.34 O ATOM 583 CG2 THR A 37 -9.177 -8.561 -12.501 1.00 62.14 C ATOM 0 H THR A 37 -5.859 -10.768 -10.982 1.00 42.15 H new ATOM 0 HA THR A 37 -8.128 -10.816 -12.859 1.00 31.53 H new ATOM 0 HB THR A 37 -7.140 -8.151 -12.011 1.00 0.33 H new ATOM 0 HG1 THR A 37 -7.743 -8.275 -9.956 1.00 42.34 H new ATOM 0 HG21 THR A 37 -9.550 -7.630 -12.075 1.00 62.14 H new ATOM 0 HG22 THR A 37 -9.010 -8.430 -13.570 1.00 62.14 H new ATOM 0 HG23 THR A 37 -9.910 -9.352 -12.343 1.00 62.14 H new ATOM 591 N LYS A 38 -6.621 -9.019 -14.372 1.00 74.13 N ATOM 592 CA LYS A 38 -5.717 -8.615 -15.442 1.00 62.32 C ATOM 593 C LYS A 38 -4.344 -8.253 -14.886 1.00 3.51 C ATOM 594 O LYS A 38 -4.227 -7.780 -13.755 1.00 43.11 O ATOM 595 CB LYS A 38 -6.299 -7.425 -16.208 1.00 71.44 C ATOM 596 CG LYS A 38 -6.377 -7.648 -17.709 1.00 12.51 C ATOM 597 CD LYS A 38 -7.817 -7.683 -18.193 1.00 70.31 C ATOM 598 CE LYS A 38 -8.486 -6.324 -18.054 1.00 21.34 C ATOM 599 NZ LYS A 38 -9.861 -6.438 -17.492 1.00 45.33 N ATOM 0 H LYS A 38 -7.526 -8.548 -14.385 1.00 74.13 H new ATOM 0 HA LYS A 38 -5.603 -9.457 -16.124 1.00 62.32 H new ATOM 0 HB2 LYS A 38 -7.298 -7.213 -15.828 1.00 71.44 H new ATOM 0 HB3 LYS A 38 -5.689 -6.543 -16.011 1.00 71.44 H new ATOM 0 HG2 LYS A 38 -5.838 -6.853 -18.224 1.00 12.51 H new ATOM 0 HG3 LYS A 38 -5.883 -8.586 -17.965 1.00 12.51 H new ATOM 0 HD2 LYS A 38 -7.844 -7.998 -19.236 1.00 70.31 H new ATOM 0 HD3 LYS A 38 -8.376 -8.425 -17.622 1.00 70.31 H new ATOM 0 HE2 LYS A 38 -7.882 -5.686 -17.409 1.00 21.34 H new ATOM 0 HE3 LYS A 38 -8.531 -5.840 -19.030 1.00 21.34 H new ATOM 0 HZ1 LYS A 38 -10.283 -5.491 -17.413 1.00 45.33 H new ATOM 0 HZ2 LYS A 38 -10.445 -7.026 -18.120 1.00 45.33 H new ATOM 0 HZ3 LYS A 38 -9.816 -6.877 -16.550 1.00 45.33 H new ATOM 613 N ASP A 39 -3.308 -8.475 -15.687 1.00 70.35 N ATOM 614 CA ASP A 39 -1.943 -8.169 -15.276 1.00 21.31 C ATOM 615 C ASP A 39 -1.821 -6.713 -14.837 1.00 32.55 C ATOM 616 O ASP A 39 -1.361 -6.425 -13.733 1.00 2.50 O ATOM 617 CB ASP A 39 -0.967 -8.453 -16.419 1.00 31.31 C ATOM 618 CG ASP A 39 -1.379 -9.655 -17.246 1.00 63.13 C ATOM 619 OD1 ASP A 39 -0.785 -10.738 -17.057 1.00 43.53 O ATOM 620 OD2 ASP A 39 -2.295 -9.514 -18.082 1.00 53.42 O ATOM 0 H ASP A 39 -3.388 -8.866 -16.626 1.00 70.35 H new ATOM 0 HA ASP A 39 -1.694 -8.808 -14.429 1.00 21.31 H new ATOM 0 HB2 ASP A 39 -0.902 -7.577 -17.064 1.00 31.31 H new ATOM 0 HB3 ASP A 39 0.029 -8.621 -16.009 1.00 31.31 H new ATOM 625 N ASN A 40 -2.236 -5.801 -15.709 1.00 14.31 N ATOM 626 CA ASN A 40 -2.172 -4.374 -15.411 1.00 73.45 C ATOM 627 C ASN A 40 -3.385 -3.933 -14.598 1.00 74.32 C ATOM 628 O ASN A 40 -3.478 -2.780 -14.179 1.00 74.41 O ATOM 629 CB ASN A 40 -2.091 -3.565 -16.707 1.00 74.24 C ATOM 630 CG ASN A 40 -0.683 -3.506 -17.265 1.00 65.44 C ATOM 631 OD1 ASN A 40 -0.277 -2.504 -17.854 1.00 55.02 O ATOM 632 ND2 ASN A 40 0.072 -4.584 -17.082 1.00 54.02 N ATOM 0 H ASN A 40 -2.620 -6.024 -16.627 1.00 14.31 H new ATOM 0 HA ASN A 40 -1.275 -4.191 -14.819 1.00 73.45 H new ATOM 0 HB2 ASN A 40 -2.755 -4.007 -17.450 1.00 74.24 H new ATOM 0 HB3 ASN A 40 -2.448 -2.552 -16.523 1.00 74.24 H new ATOM 0 HD21 ASN A 40 1.029 -4.603 -17.436 1.00 54.02 H new ATOM 0 HD22 ASN A 40 -0.305 -5.393 -16.588 1.00 54.02 H new ATOM 639 N ASN A 41 -4.313 -4.860 -14.379 1.00 4.13 N ATOM 640 CA ASN A 41 -5.520 -4.567 -13.615 1.00 53.14 C ATOM 641 C ASN A 41 -5.176 -3.904 -12.285 1.00 43.34 C ATOM 642 O ASN A 41 -5.133 -2.677 -12.183 1.00 30.53 O ATOM 643 CB ASN A 41 -6.316 -5.850 -13.367 1.00 63.23 C ATOM 644 CG ASN A 41 -7.570 -5.604 -12.551 1.00 22.31 C ATOM 645 OD1 ASN A 41 -8.563 -5.083 -13.059 1.00 64.24 O ATOM 646 ND2 ASN A 41 -7.530 -5.979 -11.278 1.00 23.34 N ATOM 0 H ASN A 41 -4.252 -5.819 -14.720 1.00 4.13 H new ATOM 0 HA ASN A 41 -6.129 -3.876 -14.198 1.00 53.14 H new ATOM 0 HB2 ASN A 41 -6.590 -6.295 -14.324 1.00 63.23 H new ATOM 0 HB3 ASN A 41 -5.684 -6.572 -12.849 1.00 63.23 H new ATOM 0 HD21 ASN A 41 -8.344 -5.839 -10.679 1.00 23.34 H new ATOM 0 HD22 ASN A 41 -6.685 -6.407 -10.899 1.00 23.34 H new ATOM 653 N LYS A 42 -4.930 -4.723 -11.268 1.00 42.44 N ATOM 654 CA LYS A 42 -4.587 -4.217 -9.944 1.00 62.53 C ATOM 655 C LYS A 42 -3.806 -5.260 -9.150 1.00 0.51 C ATOM 656 O LYS A 42 -3.999 -5.408 -7.943 1.00 35.01 O ATOM 657 CB LYS A 42 -5.854 -3.824 -9.182 1.00 10.10 C ATOM 658 CG LYS A 42 -6.417 -2.474 -9.593 1.00 63.32 C ATOM 659 CD LYS A 42 -7.454 -1.977 -8.601 1.00 11.24 C ATOM 660 CE LYS A 42 -8.845 -1.946 -9.216 1.00 23.41 C ATOM 661 NZ LYS A 42 -9.891 -2.363 -8.242 1.00 14.11 N ATOM 0 H LYS A 42 -4.962 -5.740 -11.335 1.00 42.44 H new ATOM 0 HA LYS A 42 -3.958 -3.335 -10.070 1.00 62.53 H new ATOM 0 HB2 LYS A 42 -6.615 -4.589 -9.340 1.00 10.10 H new ATOM 0 HB3 LYS A 42 -5.635 -3.807 -8.114 1.00 10.10 H new ATOM 0 HG2 LYS A 42 -5.607 -1.749 -9.668 1.00 63.32 H new ATOM 0 HG3 LYS A 42 -6.867 -2.553 -10.583 1.00 63.32 H new ATOM 0 HD2 LYS A 42 -7.458 -2.623 -7.723 1.00 11.24 H new ATOM 0 HD3 LYS A 42 -7.183 -0.978 -8.260 1.00 11.24 H new ATOM 0 HE2 LYS A 42 -9.062 -0.939 -9.573 1.00 23.41 H new ATOM 0 HE3 LYS A 42 -8.873 -2.605 -10.084 1.00 23.41 H new ATOM 0 HZ1 LYS A 42 -10.825 -2.329 -8.699 1.00 14.11 H new ATOM 0 HZ2 LYS A 42 -9.699 -3.333 -7.920 1.00 14.11 H new ATOM 0 HZ3 LYS A 42 -9.881 -1.719 -7.425 1.00 14.11 H new ATOM 675 N CYS A 43 -2.922 -5.978 -9.834 1.00 71.30 N ATOM 676 CA CYS A 43 -2.111 -7.006 -9.193 1.00 1.23 C ATOM 677 C CYS A 43 -0.954 -6.381 -8.418 1.00 14.23 C ATOM 678 O CYS A 43 -0.216 -5.549 -8.945 1.00 43.35 O ATOM 679 CB CYS A 43 -1.570 -7.984 -10.237 1.00 44.35 C ATOM 680 SG CYS A 43 -0.135 -8.955 -9.674 1.00 41.31 S ATOM 0 H CYS A 43 -2.749 -5.867 -10.833 1.00 71.30 H new ATOM 0 HA CYS A 43 -2.745 -7.548 -8.492 1.00 1.23 H new ATOM 0 HB2 CYS A 43 -2.368 -8.669 -10.526 1.00 44.35 H new ATOM 0 HB3 CYS A 43 -1.290 -7.426 -11.131 1.00 44.35 H new ATOM 685 N THR A 44 -0.803 -6.788 -7.161 1.00 43.12 N ATOM 686 CA THR A 44 0.262 -6.268 -6.313 1.00 22.23 C ATOM 687 C THR A 44 0.733 -7.320 -5.315 1.00 33.04 C ATOM 688 O THR A 44 0.044 -8.311 -5.070 1.00 53.41 O ATOM 689 CB THR A 44 -0.194 -5.014 -5.543 1.00 31.40 C ATOM 690 OG1 THR A 44 -1.622 -4.908 -5.583 1.00 5.43 O ATOM 691 CG2 THR A 44 0.430 -3.759 -6.134 1.00 61.53 C ATOM 0 H THR A 44 -1.405 -7.476 -6.708 1.00 43.12 H new ATOM 0 HA THR A 44 1.088 -6.000 -6.972 1.00 22.23 H new ATOM 0 HB THR A 44 0.134 -5.110 -4.508 1.00 31.40 H new ATOM 0 HG1 THR A 44 -1.905 -4.109 -5.090 1.00 5.43 H new ATOM 0 HG21 THR A 44 0.093 -2.887 -5.574 1.00 61.53 H new ATOM 0 HG22 THR A 44 1.516 -3.831 -6.076 1.00 61.53 H new ATOM 0 HG23 THR A 44 0.128 -3.659 -7.177 1.00 61.53 H new ATOM 699 N VAL A 45 1.910 -7.099 -4.740 1.00 5.55 N ATOM 700 CA VAL A 45 2.472 -8.027 -3.766 1.00 4.12 C ATOM 701 C VAL A 45 2.314 -7.496 -2.345 1.00 74.44 C ATOM 702 O VAL A 45 2.769 -6.398 -2.028 1.00 1.34 O ATOM 703 CB VAL A 45 3.965 -8.292 -4.039 1.00 51.33 C ATOM 704 CG1 VAL A 45 4.757 -6.994 -3.983 1.00 33.24 C ATOM 705 CG2 VAL A 45 4.516 -9.306 -3.048 1.00 51.13 C ATOM 0 H VAL A 45 2.494 -6.285 -4.932 1.00 5.55 H new ATOM 0 HA VAL A 45 1.920 -8.962 -3.865 1.00 4.12 H new ATOM 0 HB VAL A 45 4.065 -8.707 -5.042 1.00 51.33 H new ATOM 0 HG11 VAL A 45 5.809 -7.201 -4.178 1.00 33.24 H new ATOM 0 HG12 VAL A 45 4.377 -6.303 -4.736 1.00 33.24 H new ATOM 0 HG13 VAL A 45 4.653 -6.546 -2.995 1.00 33.24 H new ATOM 0 HG21 VAL A 45 5.572 -9.481 -3.256 1.00 51.13 H new ATOM 0 HG22 VAL A 45 4.405 -8.922 -2.034 1.00 51.13 H new ATOM 0 HG23 VAL A 45 3.967 -10.243 -3.143 1.00 51.13 H new ATOM 715 N ASP A 46 1.665 -8.284 -1.495 1.00 21.22 N ATOM 716 CA ASP A 46 1.447 -7.895 -0.106 1.00 50.15 C ATOM 717 C ASP A 46 1.659 -9.080 0.830 1.00 22.30 C ATOM 718 O ASP A 46 1.332 -10.219 0.493 1.00 44.22 O ATOM 719 CB ASP A 46 0.035 -7.334 0.073 1.00 44.14 C ATOM 720 CG ASP A 46 -0.380 -6.433 -1.074 1.00 65.54 C ATOM 721 OD1 ASP A 46 -1.495 -6.622 -1.604 1.00 31.14 O ATOM 722 OD2 ASP A 46 0.411 -5.540 -1.442 1.00 51.42 O ATOM 0 H ASP A 46 1.281 -9.196 -1.743 1.00 21.22 H new ATOM 0 HA ASP A 46 2.172 -7.121 0.147 1.00 50.15 H new ATOM 0 HB2 ASP A 46 -0.672 -8.159 0.157 1.00 44.14 H new ATOM 0 HB3 ASP A 46 -0.015 -6.774 1.007 1.00 44.14 H new ATOM 727 N THR A 47 2.210 -8.806 2.009 1.00 41.15 N ATOM 728 CA THR A 47 2.468 -9.849 2.993 1.00 63.01 C ATOM 729 C THR A 47 2.131 -9.372 4.401 1.00 50.01 C ATOM 730 O THR A 47 2.340 -10.092 5.378 1.00 71.15 O ATOM 731 CB THR A 47 3.939 -10.304 2.956 1.00 23.51 C ATOM 732 OG1 THR A 47 4.162 -11.320 3.940 1.00 24.42 O ATOM 733 CG2 THR A 47 4.875 -9.132 3.209 1.00 63.20 C ATOM 0 H THR A 47 2.486 -7.870 2.305 1.00 41.15 H new ATOM 0 HA THR A 47 1.828 -10.692 2.735 1.00 63.01 H new ATOM 0 HB THR A 47 4.147 -10.707 1.965 1.00 23.51 H new ATOM 0 HG1 THR A 47 3.486 -11.246 4.645 1.00 24.42 H new ATOM 0 HG21 THR A 47 5.908 -9.478 3.178 1.00 63.20 H new ATOM 0 HG22 THR A 47 4.723 -8.373 2.441 1.00 63.20 H new ATOM 0 HG23 THR A 47 4.665 -8.704 4.189 1.00 63.20 H new ATOM 741 N TYR A 48 1.608 -8.155 4.499 1.00 50.14 N ATOM 742 CA TYR A 48 1.243 -7.581 5.788 1.00 21.13 C ATOM 743 C TYR A 48 -0.103 -8.119 6.263 1.00 74.23 C ATOM 744 O TYR A 48 -0.270 -8.461 7.433 1.00 72.45 O ATOM 745 CB TYR A 48 1.191 -6.055 5.695 1.00 73.22 C ATOM 746 CG TYR A 48 2.550 -5.397 5.764 1.00 63.33 C ATOM 747 CD1 TYR A 48 2.945 -4.471 4.806 1.00 70.54 C ATOM 748 CD2 TYR A 48 3.441 -5.702 6.786 1.00 55.01 C ATOM 749 CE1 TYR A 48 4.186 -3.868 4.864 1.00 65.30 C ATOM 750 CE2 TYR A 48 4.683 -5.103 6.853 1.00 3.40 C ATOM 751 CZ TYR A 48 5.052 -4.187 5.890 1.00 52.32 C ATOM 752 OH TYR A 48 6.289 -3.589 5.952 1.00 5.43 O ATOM 0 H TYR A 48 1.427 -7.547 3.700 1.00 50.14 H new ATOM 0 HA TYR A 48 2.005 -7.868 6.513 1.00 21.13 H new ATOM 0 HB2 TYR A 48 0.707 -5.773 4.760 1.00 73.22 H new ATOM 0 HB3 TYR A 48 0.569 -5.671 6.504 1.00 73.22 H new ATOM 0 HD1 TYR A 48 2.270 -4.219 4.002 1.00 70.54 H new ATOM 0 HD2 TYR A 48 3.157 -6.420 7.541 1.00 55.01 H new ATOM 0 HE1 TYR A 48 4.477 -3.151 4.111 1.00 65.30 H new ATOM 0 HE2 TYR A 48 5.362 -5.350 7.655 1.00 3.40 H new ATOM 0 HH TYR A 48 6.775 -3.922 6.735 1.00 5.43 H new ATOM 762 N ASN A 49 -1.061 -8.191 5.344 1.00 33.32 N ATOM 763 CA ASN A 49 -2.394 -8.688 5.667 1.00 10.20 C ATOM 764 C ASN A 49 -2.538 -10.155 5.274 1.00 22.04 C ATOM 765 O ASN A 49 -3.644 -10.693 5.239 1.00 5.00 O ATOM 766 CB ASN A 49 -3.459 -7.851 4.955 1.00 21.02 C ATOM 767 CG ASN A 49 -4.754 -7.775 5.740 1.00 13.41 C ATOM 768 OD1 ASN A 49 -4.915 -8.444 6.760 1.00 31.45 O ATOM 769 ND2 ASN A 49 -5.686 -6.956 5.266 1.00 42.42 N ATOM 0 H ASN A 49 -0.939 -7.912 4.371 1.00 33.32 H new ATOM 0 HA ASN A 49 -2.535 -8.604 6.745 1.00 10.20 H new ATOM 0 HB2 ASN A 49 -3.076 -6.843 4.792 1.00 21.02 H new ATOM 0 HB3 ASN A 49 -3.657 -8.280 3.973 1.00 21.02 H new ATOM 0 HD21 ASN A 49 -6.578 -6.863 5.752 1.00 42.42 H new ATOM 0 HD22 ASN A 49 -5.510 -6.420 4.416 1.00 42.42 H new ATOM 776 N ASN A 50 -1.411 -10.796 4.981 1.00 74.43 N ATOM 777 CA ASN A 50 -1.411 -12.202 4.591 1.00 54.33 C ATOM 778 C ASN A 50 -2.082 -12.389 3.233 1.00 22.41 C ATOM 779 O ASN A 50 -2.274 -13.515 2.775 1.00 63.14 O ATOM 780 CB ASN A 50 -2.128 -13.046 5.647 1.00 41.42 C ATOM 781 CG ASN A 50 -3.088 -14.047 5.033 1.00 3.34 C ATOM 782 OD1 ASN A 50 -2.746 -15.213 4.840 1.00 65.40 O ATOM 783 ND2 ASN A 50 -4.297 -13.594 4.724 1.00 50.42 N ATOM 0 H ASN A 50 -0.487 -10.365 5.006 1.00 74.43 H new ATOM 0 HA ASN A 50 -0.375 -12.532 4.514 1.00 54.33 H new ATOM 0 HB2 ASN A 50 -1.389 -13.577 6.247 1.00 41.42 H new ATOM 0 HB3 ASN A 50 -2.675 -12.389 6.323 1.00 41.42 H new ATOM 0 HD21 ASN A 50 -4.986 -14.221 4.309 1.00 50.42 H new ATOM 0 HD22 ASN A 50 -4.537 -12.619 4.902 1.00 50.42 H new ATOM 790 N ALA A 51 -2.435 -11.278 2.595 1.00 32.42 N ATOM 791 CA ALA A 51 -3.081 -11.320 1.289 1.00 14.13 C ATOM 792 C ALA A 51 -2.109 -11.782 0.210 1.00 64.41 C ATOM 793 O ALA A 51 -0.931 -11.425 0.227 1.00 23.01 O ATOM 794 CB ALA A 51 -3.651 -9.953 0.939 1.00 72.43 C ATOM 0 H ALA A 51 -2.285 -10.338 2.961 1.00 32.42 H new ATOM 0 HA ALA A 51 -3.897 -12.041 1.338 1.00 14.13 H new ATOM 0 HB1 ALA A 51 -4.131 -9.998 -0.039 1.00 72.43 H new ATOM 0 HB2 ALA A 51 -4.385 -9.662 1.690 1.00 72.43 H new ATOM 0 HB3 ALA A 51 -2.846 -9.219 0.915 1.00 72.43 H new ATOM 800 N VAL A 52 -2.609 -12.580 -0.729 1.00 23.04 N ATOM 801 CA VAL A 52 -1.784 -13.091 -1.817 1.00 24.34 C ATOM 802 C VAL A 52 -1.685 -12.080 -2.953 1.00 71.34 C ATOM 803 O VAL A 52 -2.552 -11.220 -3.110 1.00 3.04 O ATOM 804 CB VAL A 52 -2.342 -14.416 -2.369 1.00 63.24 C ATOM 805 CG1 VAL A 52 -1.321 -15.090 -3.274 1.00 2.14 C ATOM 806 CG2 VAL A 52 -2.748 -15.339 -1.230 1.00 54.04 C ATOM 0 H VAL A 52 -3.582 -12.886 -0.758 1.00 23.04 H new ATOM 0 HA VAL A 52 -0.790 -13.268 -1.405 1.00 24.34 H new ATOM 0 HB VAL A 52 -3.230 -14.197 -2.963 1.00 63.24 H new ATOM 0 HG11 VAL A 52 -1.733 -16.025 -3.655 1.00 2.14 H new ATOM 0 HG12 VAL A 52 -1.084 -14.431 -4.109 1.00 2.14 H new ATOM 0 HG13 VAL A 52 -0.413 -15.298 -2.707 1.00 2.14 H new ATOM 0 HG21 VAL A 52 -3.140 -16.270 -1.639 1.00 54.04 H new ATOM 0 HG22 VAL A 52 -1.879 -15.553 -0.608 1.00 54.04 H new ATOM 0 HG23 VAL A 52 -3.516 -14.856 -0.626 1.00 54.04 H new ATOM 816 N ASP A 53 -0.624 -12.190 -3.745 1.00 71.52 N ATOM 817 CA ASP A 53 -0.412 -11.287 -4.870 1.00 13.30 C ATOM 818 C ASP A 53 -1.126 -11.796 -6.118 1.00 62.33 C ATOM 819 O ASP A 53 -0.592 -12.625 -6.857 1.00 13.22 O ATOM 820 CB ASP A 53 1.083 -11.129 -5.151 1.00 31.14 C ATOM 821 CG ASP A 53 1.936 -11.445 -3.938 1.00 20.51 C ATOM 822 OD1 ASP A 53 2.937 -12.177 -4.091 1.00 31.04 O ATOM 823 OD2 ASP A 53 1.603 -10.961 -2.836 1.00 45.23 O ATOM 0 H ASP A 53 0.103 -12.896 -3.628 1.00 71.52 H new ATOM 0 HA ASP A 53 -0.828 -10.315 -4.606 1.00 13.30 H new ATOM 0 HB2 ASP A 53 1.367 -11.787 -5.973 1.00 31.14 H new ATOM 0 HB3 ASP A 53 1.283 -10.108 -5.476 1.00 31.14 H new ATOM 828 N CYS A 54 -2.336 -11.297 -6.348 1.00 5.43 N ATOM 829 CA CYS A 54 -3.124 -11.702 -7.505 1.00 41.52 C ATOM 830 C CYS A 54 -4.224 -10.685 -7.797 1.00 44.30 C ATOM 831 O CYS A 54 -5.068 -10.406 -6.945 1.00 43.02 O ATOM 832 CB CYS A 54 -3.740 -13.082 -7.271 1.00 62.33 C ATOM 833 SG CYS A 54 -2.690 -14.467 -7.818 1.00 21.14 S ATOM 0 H CYS A 54 -2.792 -10.611 -5.747 1.00 5.43 H new ATOM 0 HA CYS A 54 -2.459 -11.750 -8.367 1.00 41.52 H new ATOM 0 HB2 CYS A 54 -3.952 -13.198 -6.208 1.00 62.33 H new ATOM 0 HB3 CYS A 54 -4.695 -13.135 -7.794 1.00 62.33 H new ATOM 838 N ASP A 55 -4.207 -10.134 -9.006 1.00 70.40 N ATOM 839 CA ASP A 55 -5.203 -9.150 -9.412 1.00 11.54 C ATOM 840 C ASP A 55 -4.860 -8.560 -10.776 1.00 0.30 C ATOM 841 O ASP A 55 -4.193 -9.200 -11.590 1.00 3.12 O ATOM 842 CB ASP A 55 -5.302 -8.034 -8.370 1.00 42.21 C ATOM 843 CG ASP A 55 -6.556 -8.140 -7.524 1.00 65.54 C ATOM 844 OD1 ASP A 55 -7.664 -8.053 -8.093 1.00 13.52 O ATOM 845 OD2 ASP A 55 -6.428 -8.313 -6.294 1.00 51.23 O ATOM 0 H ASP A 55 -3.514 -10.352 -9.722 1.00 70.40 H new ATOM 0 HA ASP A 55 -6.167 -9.654 -9.487 1.00 11.54 H new ATOM 0 HB2 ASP A 55 -4.426 -8.068 -7.722 1.00 42.21 H new ATOM 0 HB3 ASP A 55 -5.288 -7.068 -8.874 1.00 42.21 H new