USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 259 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 1 ILE N :NH3+ -179:sc= -0.275 (180deg=-0.281) USER MOD Single : A 2 ASN : amide:sc= -0.276 K(o=-0.28,f=-2.7) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -53:sc= 0.614 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0389) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.289 X(o=-0.29,f=-0.45) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.350 0.391 -0.230 1.00 1.14 N ATOM 2 CA ILE A 1 2.070 0.505 -1.492 1.00 53.51 C ATOM 3 C ILE A 1 3.527 0.084 -1.334 1.00 53.15 C ATOM 4 O ILE A 1 4.145 0.327 -0.299 1.00 42.53 O ATOM 5 CB ILE A 1 2.019 1.944 -2.040 1.00 64.35 C ATOM 6 CG1 ILE A 1 2.490 2.936 -0.975 1.00 22.20 C ATOM 7 CG2 ILE A 1 0.611 2.285 -2.504 1.00 62.22 C ATOM 8 CD1 ILE A 1 3.052 4.218 -1.549 1.00 33.20 C ATOM 0 H1 ILE A 1 0.357 0.667 -0.370 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.391 -0.592 0.106 1.00 1.14 H new ATOM 0 H3 ILE A 1 1.787 1.017 0.477 1.00 1.14 H new ATOM 0 HA ILE A 1 1.577 -0.162 -2.199 1.00 53.51 H new ATOM 0 HB ILE A 1 2.689 2.014 -2.897 1.00 64.35 H new ATOM 0 HG12 ILE A 1 1.653 3.177 -0.319 1.00 22.20 H new ATOM 0 HG13 ILE A 1 3.251 2.459 -0.358 1.00 22.20 H new ATOM 0 HG21 ILE A 1 0.592 3.305 -2.888 1.00 62.22 H new ATOM 0 HG22 ILE A 1 0.310 1.594 -3.292 1.00 62.22 H new ATOM 0 HG23 ILE A 1 -0.079 2.200 -1.665 1.00 62.22 H new ATOM 0 HD11 ILE A 1 3.366 4.874 -0.737 1.00 33.20 H new ATOM 0 HD12 ILE A 1 3.909 3.988 -2.182 1.00 33.20 H new ATOM 0 HD13 ILE A 1 2.286 4.717 -2.143 1.00 33.20 H new ATOM 20 N ASN A 2 4.069 -0.548 -2.370 1.00 25.10 N ATOM 21 CA ASN A 2 5.455 -1.003 -2.347 1.00 41.53 C ATOM 22 C ASN A 2 6.416 0.176 -2.469 1.00 42.11 C ATOM 23 O ASN A 2 6.591 0.739 -3.550 1.00 4.12 O ATOM 24 CB ASN A 2 5.706 -1.999 -3.481 1.00 54.33 C ATOM 25 CG ASN A 2 7.103 -2.587 -3.436 1.00 53.21 C ATOM 26 OD1 ASN A 2 7.876 -2.310 -2.519 1.00 15.42 O ATOM 27 ND2 ASN A 2 7.433 -3.404 -4.430 1.00 10.43 N ATOM 0 H ASN A 2 3.570 -0.757 -3.235 1.00 25.10 H new ATOM 0 HA ASN A 2 5.633 -1.498 -1.392 1.00 41.53 H new ATOM 0 HB2 ASN A 2 4.974 -2.804 -3.422 1.00 54.33 H new ATOM 0 HB3 ASN A 2 5.555 -1.501 -4.439 1.00 54.33 H new ATOM 0 HD21 ASN A 2 8.359 -3.830 -4.454 1.00 10.43 H new ATOM 0 HD22 ASN A 2 6.760 -3.605 -5.169 1.00 10.43 H new ATOM 34 N VAL A 3 7.037 0.544 -1.353 1.00 65.10 N ATOM 35 CA VAL A 3 7.982 1.654 -1.334 1.00 44.13 C ATOM 36 C VAL A 3 9.318 1.229 -0.736 1.00 24.33 C ATOM 37 O VAL A 3 9.367 0.421 0.193 1.00 53.34 O ATOM 38 CB VAL A 3 7.430 2.848 -0.533 1.00 20.21 C ATOM 39 CG1 VAL A 3 8.421 4.002 -0.543 1.00 13.02 C ATOM 40 CG2 VAL A 3 6.084 3.285 -1.089 1.00 54.35 C ATOM 0 H VAL A 3 6.903 0.089 -0.450 1.00 65.10 H new ATOM 0 HA VAL A 3 8.132 1.959 -2.370 1.00 44.13 H new ATOM 0 HB VAL A 3 7.286 2.534 0.501 1.00 20.21 H new ATOM 0 HG11 VAL A 3 8.014 4.836 0.028 1.00 13.02 H new ATOM 0 HG12 VAL A 3 9.360 3.679 -0.094 1.00 13.02 H new ATOM 0 HG13 VAL A 3 8.600 4.319 -1.570 1.00 13.02 H new ATOM 0 HG21 VAL A 3 5.709 4.130 -0.511 1.00 54.35 H new ATOM 0 HG22 VAL A 3 6.200 3.581 -2.132 1.00 54.35 H new ATOM 0 HG23 VAL A 3 5.377 2.458 -1.023 1.00 54.35 H new ATOM 50 N LYS A 4 10.403 1.778 -1.273 1.00 34.33 N ATOM 51 CA LYS A 4 11.741 1.458 -0.791 1.00 62.44 C ATOM 52 C LYS A 4 11.888 1.812 0.685 1.00 50.42 C ATOM 53 O LYS A 4 10.978 2.379 1.291 1.00 44.40 O ATOM 54 CB LYS A 4 12.793 2.205 -1.614 1.00 4.35 C ATOM 55 CG LYS A 4 14.093 1.437 -1.782 1.00 33.21 C ATOM 56 CD LYS A 4 14.816 1.837 -3.057 1.00 3.45 C ATOM 57 CE LYS A 4 14.401 0.965 -4.231 1.00 22.40 C ATOM 58 NZ LYS A 4 15.159 1.302 -5.468 1.00 30.22 N ATOM 0 H LYS A 4 10.381 2.447 -2.043 1.00 34.33 H new ATOM 0 HA LYS A 4 11.894 0.385 -0.905 1.00 62.44 H new ATOM 0 HB2 LYS A 4 12.382 2.426 -2.599 1.00 4.35 H new ATOM 0 HB3 LYS A 4 13.005 3.161 -1.135 1.00 4.35 H new ATOM 0 HG2 LYS A 4 14.739 1.621 -0.923 1.00 33.21 H new ATOM 0 HG3 LYS A 4 13.885 0.367 -1.801 1.00 33.21 H new ATOM 0 HD2 LYS A 4 14.603 2.881 -3.285 1.00 3.45 H new ATOM 0 HD3 LYS A 4 15.893 1.757 -2.906 1.00 3.45 H new ATOM 0 HE2 LYS A 4 14.563 -0.083 -3.980 1.00 22.40 H new ATOM 0 HE3 LYS A 4 13.334 1.087 -4.415 1.00 22.40 H new ATOM 0 HZ1 LYS A 4 14.847 0.685 -6.245 1.00 30.22 H new ATOM 0 HZ2 LYS A 4 14.984 2.295 -5.722 1.00 30.22 H new ATOM 0 HZ3 LYS A 4 16.176 1.161 -5.301 1.00 30.22 H new ATOM 72 N CYS A 5 13.039 1.476 1.258 1.00 52.31 N ATOM 73 CA CYS A 5 13.306 1.760 2.663 1.00 74.02 C ATOM 74 C CYS A 5 14.546 2.635 2.815 1.00 43.32 C ATOM 75 O CYS A 5 15.501 2.516 2.047 1.00 71.11 O ATOM 76 CB CYS A 5 13.489 0.456 3.442 1.00 43.20 C ATOM 77 SG CYS A 5 12.900 0.530 5.164 1.00 34.20 S ATOM 0 H CYS A 5 13.802 1.006 0.771 1.00 52.31 H new ATOM 0 HA CYS A 5 12.450 2.300 3.068 1.00 74.02 H new ATOM 0 HB2 CYS A 5 12.960 -0.343 2.922 1.00 43.20 H new ATOM 0 HB3 CYS A 5 14.546 0.190 3.442 1.00 43.20 H new ATOM 82 N SER A 6 14.525 3.515 3.811 1.00 34.12 N ATOM 83 CA SER A 6 15.646 4.413 4.062 1.00 14.04 C ATOM 84 C SER A 6 15.389 5.269 5.299 1.00 41.32 C ATOM 85 O SER A 6 14.251 5.402 5.752 1.00 62.24 O ATOM 86 CB SER A 6 15.889 5.311 2.848 1.00 63.11 C ATOM 87 OG SER A 6 15.216 6.550 2.987 1.00 50.15 O ATOM 0 H SER A 6 13.744 3.625 4.457 1.00 34.12 H new ATOM 0 HA SER A 6 16.534 3.806 4.239 1.00 14.04 H new ATOM 0 HB2 SER A 6 16.958 5.486 2.729 1.00 63.11 H new ATOM 0 HB3 SER A 6 15.546 4.807 1.944 1.00 63.11 H new ATOM 0 HG SER A 6 14.268 6.388 3.175 1.00 50.15 H new ATOM 93 N LEU A 7 16.455 5.849 5.841 1.00 74.43 N ATOM 94 CA LEU A 7 16.347 6.693 7.025 1.00 11.14 C ATOM 95 C LEU A 7 15.342 7.818 6.802 1.00 15.34 C ATOM 96 O LEU A 7 15.019 8.181 5.671 1.00 60.42 O ATOM 97 CB LEU A 7 17.714 7.279 7.384 1.00 33.35 C ATOM 98 CG LEU A 7 18.636 6.377 8.206 1.00 74.43 C ATOM 99 CD1 LEU A 7 20.012 7.008 8.348 1.00 71.32 C ATOM 100 CD2 LEU A 7 18.030 6.099 9.574 1.00 1.50 C ATOM 0 H LEU A 7 17.403 5.750 5.479 1.00 74.43 H new ATOM 0 HA LEU A 7 15.995 6.075 7.851 1.00 11.14 H new ATOM 0 HB2 LEU A 7 18.228 7.544 6.460 1.00 33.35 H new ATOM 0 HB3 LEU A 7 17.556 8.205 7.938 1.00 33.35 H new ATOM 0 HG LEU A 7 18.747 5.428 7.681 1.00 74.43 H new ATOM 0 HD11 LEU A 7 20.654 6.352 8.936 1.00 71.32 H new ATOM 0 HD12 LEU A 7 20.449 7.154 7.360 1.00 71.32 H new ATOM 0 HD13 LEU A 7 19.921 7.971 8.850 1.00 71.32 H new ATOM 0 HD21 LEU A 7 18.700 5.456 10.145 1.00 1.50 H new ATOM 0 HD22 LEU A 7 17.888 7.039 10.107 1.00 1.50 H new ATOM 0 HD23 LEU A 7 17.067 5.603 9.451 1.00 1.50 H new ATOM 112 N PRO A 8 14.835 8.387 7.907 1.00 71.14 N ATOM 113 CA PRO A 8 13.861 9.481 7.858 1.00 50.43 C ATOM 114 C PRO A 8 14.475 10.782 7.351 1.00 23.12 C ATOM 115 O PRO A 8 13.761 11.706 6.964 1.00 10.10 O ATOM 116 CB PRO A 8 13.421 9.630 9.316 1.00 1.23 C ATOM 117 CG PRO A 8 14.566 9.106 10.113 1.00 72.25 C ATOM 118 CD PRO A 8 15.174 8.006 9.288 1.00 63.52 C ATOM 0 HA PRO A 8 13.042 9.267 7.171 1.00 50.43 H new ATOM 0 HB2 PRO A 8 13.211 10.671 9.562 1.00 1.23 H new ATOM 0 HB3 PRO A 8 12.510 9.066 9.514 1.00 1.23 H new ATOM 0 HG2 PRO A 8 15.294 9.892 10.313 1.00 72.25 H new ATOM 0 HG3 PRO A 8 14.229 8.729 11.079 1.00 72.25 H new ATOM 0 HD2 PRO A 8 16.252 7.943 9.434 1.00 63.52 H new ATOM 0 HD3 PRO A 8 14.760 7.032 9.549 1.00 63.52 H new ATOM 126 N GLN A 9 15.803 10.845 7.357 1.00 51.42 N ATOM 127 CA GLN A 9 16.512 12.034 6.898 1.00 63.22 C ATOM 128 C GLN A 9 16.506 12.117 5.375 1.00 65.11 C ATOM 129 O GLN A 9 16.582 13.204 4.804 1.00 52.33 O ATOM 130 CB GLN A 9 17.952 12.025 7.414 1.00 0.54 C ATOM 131 CG GLN A 9 18.764 10.834 6.934 1.00 70.41 C ATOM 132 CD GLN A 9 20.243 10.977 7.232 1.00 45.14 C ATOM 133 OE1 GLN A 9 21.043 11.263 6.340 1.00 61.31 O ATOM 134 NE2 GLN A 9 20.616 10.780 8.491 1.00 61.52 N ATOM 0 H GLN A 9 16.409 10.088 7.674 1.00 51.42 H new ATOM 0 HA GLN A 9 15.997 12.909 7.294 1.00 63.22 H new ATOM 0 HB2 GLN A 9 18.448 12.943 7.098 1.00 0.54 H new ATOM 0 HB3 GLN A 9 17.938 12.029 8.504 1.00 0.54 H new ATOM 0 HG2 GLN A 9 18.388 9.928 7.409 1.00 70.41 H new ATOM 0 HG3 GLN A 9 18.624 10.713 5.860 1.00 70.41 H new ATOM 0 HE21 GLN A 9 19.920 10.545 9.198 1.00 61.52 H new ATOM 0 HE22 GLN A 9 21.599 10.864 8.751 1.00 61.52 H new ATOM 143 N GLN A 10 16.417 10.961 4.724 1.00 1.35 N ATOM 144 CA GLN A 10 16.403 10.904 3.268 1.00 53.45 C ATOM 145 C GLN A 10 15.100 10.295 2.759 1.00 24.44 C ATOM 146 O GLN A 10 15.067 9.673 1.697 1.00 53.11 O ATOM 147 CB GLN A 10 17.594 10.092 2.756 1.00 13.20 C ATOM 148 CG GLN A 10 18.888 10.887 2.688 1.00 72.00 C ATOM 149 CD GLN A 10 19.793 10.433 1.560 1.00 21.51 C ATOM 150 OE1 GLN A 10 20.056 11.182 0.619 1.00 74.00 O ATOM 151 NE2 GLN A 10 20.276 9.199 1.649 1.00 64.10 N ATOM 0 H GLN A 10 16.354 10.052 5.182 1.00 1.35 H new ATOM 0 HA GLN A 10 16.478 11.923 2.889 1.00 53.45 H new ATOM 0 HB2 GLN A 10 17.741 9.229 3.406 1.00 13.20 H new ATOM 0 HB3 GLN A 10 17.361 9.707 1.763 1.00 13.20 H new ATOM 0 HG2 GLN A 10 18.654 11.944 2.558 1.00 72.00 H new ATOM 0 HG3 GLN A 10 19.419 10.792 3.635 1.00 72.00 H new ATOM 0 HE21 GLN A 10 20.032 8.612 2.447 1.00 64.10 H new ATOM 0 HE22 GLN A 10 20.891 8.838 0.920 1.00 64.10 H new ATOM 160 N CYS A 11 14.030 10.476 3.525 1.00 34.10 N ATOM 161 CA CYS A 11 12.724 9.943 3.154 1.00 44.33 C ATOM 162 C CYS A 11 11.713 11.069 2.957 1.00 2.34 C ATOM 163 O CYS A 11 10.504 10.852 3.038 1.00 12.11 O ATOM 164 CB CYS A 11 12.222 8.973 4.225 1.00 4.31 C ATOM 165 SG CYS A 11 12.085 7.247 3.660 1.00 44.02 S ATOM 0 H CYS A 11 14.041 10.988 4.407 1.00 34.10 H new ATOM 0 HA CYS A 11 12.833 9.407 2.211 1.00 44.33 H new ATOM 0 HB2 CYS A 11 12.897 9.012 5.080 1.00 4.31 H new ATOM 0 HB3 CYS A 11 11.245 9.308 4.574 1.00 4.31 H new ATOM 170 N ILE A 12 12.217 12.271 2.699 1.00 4.24 N ATOM 171 CA ILE A 12 11.359 13.430 2.490 1.00 13.43 C ATOM 172 C ILE A 12 10.597 13.320 1.174 1.00 41.02 C ATOM 173 O ILE A 12 9.444 13.739 1.074 1.00 73.23 O ATOM 174 CB ILE A 12 12.170 14.740 2.493 1.00 72.40 C ATOM 175 CG1 ILE A 12 12.709 15.028 3.895 1.00 25.14 C ATOM 176 CG2 ILE A 12 11.311 15.896 2.002 1.00 62.41 C ATOM 177 CD1 ILE A 12 13.934 14.214 4.251 1.00 71.12 C ATOM 0 H ILE A 12 13.216 12.467 2.630 1.00 4.24 H new ATOM 0 HA ILE A 12 10.650 13.450 3.317 1.00 13.43 H new ATOM 0 HB ILE A 12 13.016 14.628 1.815 1.00 72.40 H new ATOM 0 HG12 ILE A 12 12.952 16.088 3.971 1.00 25.14 H new ATOM 0 HG13 ILE A 12 11.925 14.828 4.625 1.00 25.14 H new ATOM 0 HG21 ILE A 12 11.898 16.814 2.010 1.00 62.41 H new ATOM 0 HG22 ILE A 12 10.971 15.691 0.987 1.00 62.41 H new ATOM 0 HG23 ILE A 12 10.448 16.012 2.657 1.00 62.41 H new ATOM 0 HD11 ILE A 12 14.261 14.470 5.259 1.00 71.12 H new ATOM 0 HD12 ILE A 12 13.691 13.152 4.207 1.00 71.12 H new ATOM 0 HD13 ILE A 12 14.734 14.432 3.544 1.00 71.12 H new ATOM 189 N LYS A 13 11.249 12.752 0.165 1.00 23.33 N ATOM 190 CA LYS A 13 10.634 12.582 -1.146 1.00 1.23 C ATOM 191 C LYS A 13 9.330 11.798 -1.037 1.00 41.25 C ATOM 192 O LYS A 13 8.256 12.280 -1.398 1.00 1.31 O ATOM 193 CB LYS A 13 11.596 11.864 -2.094 1.00 63.24 C ATOM 194 CG LYS A 13 12.283 12.792 -3.081 1.00 63.44 C ATOM 195 CD LYS A 13 13.102 12.015 -4.099 1.00 50.43 C ATOM 196 CE LYS A 13 12.959 12.604 -5.495 1.00 24.34 C ATOM 197 NZ LYS A 13 13.783 13.832 -5.666 1.00 4.35 N ATOM 0 H LYS A 13 12.205 12.401 0.230 1.00 23.33 H new ATOM 0 HA LYS A 13 10.411 13.571 -1.546 1.00 1.23 H new ATOM 0 HB2 LYS A 13 12.354 11.347 -1.506 1.00 63.24 H new ATOM 0 HB3 LYS A 13 11.047 11.102 -2.647 1.00 63.24 H new ATOM 0 HG2 LYS A 13 11.535 13.394 -3.597 1.00 63.44 H new ATOM 0 HG3 LYS A 13 12.931 13.483 -2.542 1.00 63.44 H new ATOM 0 HD2 LYS A 13 14.152 12.023 -3.805 1.00 50.43 H new ATOM 0 HD3 LYS A 13 12.781 10.973 -4.108 1.00 50.43 H new ATOM 0 HE2 LYS A 13 13.257 11.861 -6.235 1.00 24.34 H new ATOM 0 HE3 LYS A 13 11.912 12.840 -5.684 1.00 24.34 H new ATOM 0 HZ1 LYS A 13 13.658 14.203 -6.630 1.00 4.35 H new ATOM 0 HZ2 LYS A 13 13.482 14.551 -4.977 1.00 4.35 H new ATOM 0 HZ3 LYS A 13 14.785 13.602 -5.511 1.00 4.35 H new ATOM 211 N PRO A 14 9.423 10.561 -0.528 1.00 61.21 N ATOM 212 CA PRO A 14 8.260 9.685 -0.359 1.00 12.02 C ATOM 213 C PRO A 14 7.322 10.173 0.740 1.00 21.22 C ATOM 214 O PRO A 14 6.223 9.645 0.912 1.00 53.42 O ATOM 215 CB PRO A 14 8.881 8.340 0.026 1.00 4.34 C ATOM 216 CG PRO A 14 10.192 8.691 0.642 1.00 41.15 C ATOM 217 CD PRO A 14 10.671 9.922 -0.078 1.00 31.32 C ATOM 0 HA PRO A 14 7.646 9.644 -1.259 1.00 12.02 H new ATOM 0 HB2 PRO A 14 8.247 7.797 0.727 1.00 4.34 H new ATOM 0 HB3 PRO A 14 9.012 7.700 -0.847 1.00 4.34 H new ATOM 0 HG2 PRO A 14 10.083 8.881 1.710 1.00 41.15 H new ATOM 0 HG3 PRO A 14 10.905 7.874 0.535 1.00 41.15 H new ATOM 0 HD2 PRO A 14 11.243 10.576 0.581 1.00 31.32 H new ATOM 0 HD3 PRO A 14 11.319 9.670 -0.918 1.00 31.32 H new ATOM 225 N CYS A 15 7.763 11.183 1.482 1.00 12.04 N ATOM 226 CA CYS A 15 6.963 11.743 2.565 1.00 23.34 C ATOM 227 C CYS A 15 6.690 13.225 2.330 1.00 42.41 C ATOM 228 O CYS A 15 6.550 14.001 3.276 1.00 24.31 O ATOM 229 CB CYS A 15 7.676 11.551 3.906 1.00 61.35 C ATOM 230 SG CYS A 15 7.850 9.810 4.413 1.00 71.45 S ATOM 0 H CYS A 15 8.670 11.631 1.353 1.00 12.04 H new ATOM 0 HA CYS A 15 6.010 11.215 2.589 1.00 23.34 H new ATOM 0 HB2 CYS A 15 8.667 12.002 3.846 1.00 61.35 H new ATOM 0 HB3 CYS A 15 7.127 12.090 4.678 1.00 61.35 H new ATOM 235 N LYS A 16 6.615 13.613 1.061 1.00 3.22 N ATOM 236 CA LYS A 16 6.358 15.002 0.699 1.00 35.21 C ATOM 237 C LYS A 16 4.859 15.279 0.640 1.00 52.44 C ATOM 238 O LYS A 16 4.407 16.373 0.979 1.00 14.10 O ATOM 239 CB LYS A 16 7.001 15.326 -0.651 1.00 50.20 C ATOM 240 CG LYS A 16 6.312 14.659 -1.829 1.00 41.30 C ATOM 241 CD LYS A 16 6.942 15.071 -3.149 1.00 71.33 C ATOM 242 CE LYS A 16 8.311 14.435 -3.336 1.00 20.03 C ATOM 243 NZ LYS A 16 9.105 15.126 -4.389 1.00 54.14 N ATOM 0 H LYS A 16 6.729 12.984 0.266 1.00 3.22 H new ATOM 0 HA LYS A 16 6.798 15.639 1.466 1.00 35.21 H new ATOM 0 HB2 LYS A 16 6.991 16.406 -0.799 1.00 50.20 H new ATOM 0 HB3 LYS A 16 8.046 15.017 -0.630 1.00 50.20 H new ATOM 0 HG2 LYS A 16 6.369 13.576 -1.720 1.00 41.30 H new ATOM 0 HG3 LYS A 16 5.255 14.924 -1.831 1.00 41.30 H new ATOM 0 HD2 LYS A 16 6.289 14.780 -3.972 1.00 71.33 H new ATOM 0 HD3 LYS A 16 7.036 16.156 -3.185 1.00 71.33 H new ATOM 0 HE2 LYS A 16 8.856 14.464 -2.393 1.00 20.03 H new ATOM 0 HE3 LYS A 16 8.190 13.385 -3.603 1.00 20.03 H new ATOM 0 HZ1 LYS A 16 10.031 14.663 -4.486 1.00 54.14 H new ATOM 0 HZ2 LYS A 16 8.597 15.077 -5.295 1.00 54.14 H new ATOM 0 HZ3 LYS A 16 9.243 16.122 -4.123 1.00 54.14 H new ATOM 257 N ASP A 17 4.094 14.283 0.208 1.00 70.21 N ATOM 258 CA ASP A 17 2.646 14.419 0.107 1.00 54.12 C ATOM 259 C ASP A 17 2.009 14.497 1.491 1.00 41.30 C ATOM 260 O ASP A 17 0.918 15.044 1.653 1.00 25.54 O ATOM 261 CB ASP A 17 2.055 13.244 -0.674 1.00 53.33 C ATOM 262 CG ASP A 17 2.482 13.243 -2.129 1.00 34.00 C ATOM 263 OD1 ASP A 17 3.526 12.633 -2.441 1.00 1.04 O ATOM 264 OD2 ASP A 17 1.771 13.851 -2.956 1.00 12.10 O ATOM 0 H ASP A 17 4.453 13.372 -0.078 1.00 70.21 H new ATOM 0 HA ASP A 17 2.430 15.345 -0.426 1.00 54.12 H new ATOM 0 HB2 ASP A 17 2.364 12.309 -0.207 1.00 53.33 H new ATOM 0 HB3 ASP A 17 0.967 13.284 -0.618 1.00 53.33 H new ATOM 269 N ALA A 18 2.698 13.946 2.485 1.00 13.42 N ATOM 270 CA ALA A 18 2.200 13.955 3.855 1.00 23.43 C ATOM 271 C ALA A 18 2.661 15.204 4.599 1.00 32.30 C ATOM 272 O ALA A 18 2.037 15.624 5.573 1.00 71.34 O ATOM 273 CB ALA A 18 2.656 12.703 4.590 1.00 63.52 C ATOM 0 H ALA A 18 3.602 13.488 2.367 1.00 13.42 H new ATOM 0 HA ALA A 18 1.111 13.967 3.819 1.00 23.43 H new ATOM 0 HB1 ALA A 18 2.277 12.723 5.612 1.00 63.52 H new ATOM 0 HB2 ALA A 18 2.273 11.820 4.078 1.00 63.52 H new ATOM 0 HB3 ALA A 18 3.745 12.668 4.608 1.00 63.52 H new ATOM 279 N GLY A 19 3.758 15.793 4.134 1.00 40.42 N ATOM 280 CA GLY A 19 4.284 16.988 4.768 1.00 54.32 C ATOM 281 C GLY A 19 4.983 16.689 6.079 1.00 44.13 C ATOM 282 O GLY A 19 5.121 17.567 6.931 1.00 61.55 O ATOM 0 H GLY A 19 4.292 15.464 3.330 1.00 40.42 H new ATOM 0 HA2 GLY A 19 4.984 17.477 4.090 1.00 54.32 H new ATOM 0 HA3 GLY A 19 3.469 17.690 4.946 1.00 54.32 H new ATOM 286 N MET A 20 5.425 15.446 6.242 1.00 40.33 N ATOM 287 CA MET A 20 6.114 15.034 7.459 1.00 12.02 C ATOM 288 C MET A 20 7.625 15.017 7.250 1.00 73.23 C ATOM 289 O MET A 20 8.103 14.832 6.131 1.00 64.33 O ATOM 290 CB MET A 20 5.632 13.650 7.899 1.00 4.23 C ATOM 291 CG MET A 20 4.352 13.684 8.717 1.00 12.14 C ATOM 292 SD MET A 20 3.562 12.068 8.838 1.00 32.33 S ATOM 293 CE MET A 20 1.833 12.536 8.849 1.00 30.24 C ATOM 0 H MET A 20 5.318 14.707 5.547 1.00 40.33 H new ATOM 0 HA MET A 20 5.882 15.757 8.241 1.00 12.02 H new ATOM 0 HB2 MET A 20 5.472 13.032 7.015 1.00 4.23 H new ATOM 0 HB3 MET A 20 6.416 13.171 8.486 1.00 4.23 H new ATOM 0 HG2 MET A 20 4.575 14.051 9.719 1.00 12.14 H new ATOM 0 HG3 MET A 20 3.656 14.391 8.266 1.00 12.14 H new ATOM 0 HE1 MET A 20 1.214 11.641 8.920 1.00 30.24 H new ATOM 0 HE2 MET A 20 1.636 13.182 9.704 1.00 30.24 H new ATOM 0 HE3 MET A 20 1.595 13.070 7.929 1.00 30.24 H new ATOM 303 N ARG A 21 8.370 15.211 8.333 1.00 40.23 N ATOM 304 CA ARG A 21 9.826 15.219 8.266 1.00 4.45 C ATOM 305 C ARG A 21 10.407 13.965 8.913 1.00 61.15 C ATOM 306 O ARG A 21 11.458 13.472 8.502 1.00 40.10 O ATOM 307 CB ARG A 21 10.383 16.466 8.957 1.00 34.13 C ATOM 308 CG ARG A 21 10.460 17.682 8.049 1.00 42.10 C ATOM 309 CD ARG A 21 11.479 18.692 8.555 1.00 35.44 C ATOM 310 NE ARG A 21 12.850 18.257 8.307 1.00 64.04 N ATOM 311 CZ ARG A 21 13.916 18.845 8.840 1.00 73.15 C ATOM 312 NH1 ARG A 21 13.768 19.886 9.647 1.00 32.01 N ATOM 313 NH2 ARG A 21 15.132 18.391 8.565 1.00 1.23 N ATOM 0 H ARG A 21 7.990 15.365 9.267 1.00 40.23 H new ATOM 0 HA ARG A 21 10.116 15.233 7.215 1.00 4.45 H new ATOM 0 HB2 ARG A 21 9.757 16.704 9.817 1.00 34.13 H new ATOM 0 HB3 ARG A 21 11.380 16.245 9.339 1.00 34.13 H new ATOM 0 HG2 ARG A 21 10.728 17.368 7.040 1.00 42.10 H new ATOM 0 HG3 ARG A 21 9.479 18.153 7.986 1.00 42.10 H new ATOM 0 HD2 ARG A 21 11.310 19.653 8.068 1.00 35.44 H new ATOM 0 HD3 ARG A 21 11.336 18.847 9.624 1.00 35.44 H new ATOM 0 HE ARG A 21 12.998 17.458 7.691 1.00 64.04 H new ATOM 0 HH11 ARG A 21 12.834 20.237 9.860 1.00 32.01 H new ATOM 0 HH12 ARG A 21 14.588 20.336 10.055 1.00 32.01 H new ATOM 0 HH21 ARG A 21 15.249 17.590 7.944 1.00 1.23 H new ATOM 0 HH22 ARG A 21 15.950 18.843 8.974 1.00 1.23 H new ATOM 327 N PHE A 22 9.716 13.454 9.926 1.00 61.51 N ATOM 328 CA PHE A 22 10.164 12.258 10.630 1.00 34.41 C ATOM 329 C PHE A 22 9.676 10.996 9.923 1.00 5.03 C ATOM 330 O PHE A 22 9.061 11.065 8.861 1.00 53.15 O ATOM 331 CB PHE A 22 9.661 12.273 12.075 1.00 32.41 C ATOM 332 CG PHE A 22 10.390 13.249 12.953 1.00 20.34 C ATOM 333 CD1 PHE A 22 10.197 14.613 12.805 1.00 64.34 C ATOM 334 CD2 PHE A 22 11.268 12.802 13.928 1.00 13.32 C ATOM 335 CE1 PHE A 22 10.868 15.513 13.611 1.00 71.10 C ATOM 336 CE2 PHE A 22 11.941 13.698 14.738 1.00 74.21 C ATOM 337 CZ PHE A 22 11.740 15.055 14.580 1.00 75.04 C ATOM 0 H PHE A 22 8.844 13.849 10.278 1.00 61.51 H new ATOM 0 HA PHE A 22 11.254 12.254 10.632 1.00 34.41 H new ATOM 0 HB2 PHE A 22 8.598 12.516 12.079 1.00 32.41 H new ATOM 0 HB3 PHE A 22 9.761 11.273 12.496 1.00 32.41 H new ATOM 0 HD1 PHE A 22 9.514 14.977 12.051 1.00 64.34 H new ATOM 0 HD2 PHE A 22 11.428 11.742 14.056 1.00 13.32 H new ATOM 0 HE1 PHE A 22 10.711 16.574 13.484 1.00 71.10 H new ATOM 0 HE2 PHE A 22 12.623 13.337 15.493 1.00 74.21 H new ATOM 0 HZ PHE A 22 12.263 15.757 15.212 1.00 75.04 H new ATOM 347 N GLY A 23 9.958 9.843 10.522 1.00 21.24 N ATOM 348 CA GLY A 23 9.543 8.582 9.937 1.00 74.33 C ATOM 349 C GLY A 23 10.322 7.403 10.485 1.00 1.00 C ATOM 350 O GLY A 23 11.103 7.548 11.426 1.00 53.50 O ATOM 0 H GLY A 23 10.467 9.760 11.402 1.00 21.24 H new ATOM 0 HA2 GLY A 23 8.480 8.430 10.125 1.00 74.33 H new ATOM 0 HA3 GLY A 23 9.672 8.627 8.856 1.00 74.33 H new ATOM 354 N LYS A 24 10.110 6.231 9.897 1.00 21.50 N ATOM 355 CA LYS A 24 10.798 5.021 10.332 1.00 70.44 C ATOM 356 C LYS A 24 10.909 4.017 9.188 1.00 11.22 C ATOM 357 O LYS A 24 9.967 3.834 8.416 1.00 23.20 O ATOM 358 CB LYS A 24 10.059 4.385 11.512 1.00 44.31 C ATOM 359 CG LYS A 24 8.743 3.733 11.126 1.00 41.32 C ATOM 360 CD LYS A 24 8.124 2.990 12.298 1.00 51.41 C ATOM 361 CE LYS A 24 8.996 1.826 12.743 1.00 14.20 C ATOM 362 NZ LYS A 24 9.692 2.114 14.027 1.00 10.14 N ATOM 0 H LYS A 24 9.467 6.093 9.117 1.00 21.50 H new ATOM 0 HA LYS A 24 11.804 5.299 10.648 1.00 70.44 H new ATOM 0 HB2 LYS A 24 10.704 3.637 11.973 1.00 44.31 H new ATOM 0 HB3 LYS A 24 9.869 5.150 12.265 1.00 44.31 H new ATOM 0 HG2 LYS A 24 8.049 4.495 10.770 1.00 41.32 H new ATOM 0 HG3 LYS A 24 8.907 3.040 10.301 1.00 41.32 H new ATOM 0 HD2 LYS A 24 7.980 3.678 13.131 1.00 51.41 H new ATOM 0 HD3 LYS A 24 7.138 2.620 12.016 1.00 51.41 H new ATOM 0 HE2 LYS A 24 8.381 0.933 12.856 1.00 14.20 H new ATOM 0 HE3 LYS A 24 9.734 1.609 11.971 1.00 14.20 H new ATOM 0 HZ1 LYS A 24 10.413 1.385 14.202 1.00 10.14 H new ATOM 0 HZ2 LYS A 24 10.149 3.047 13.973 1.00 10.14 H new ATOM 0 HZ3 LYS A 24 9.001 2.112 14.804 1.00 10.14 H new ATOM 376 N CYS A 25 12.064 3.369 9.086 1.00 62.30 N ATOM 377 CA CYS A 25 12.298 2.383 8.038 1.00 63.12 C ATOM 378 C CYS A 25 12.132 0.965 8.578 1.00 40.25 C ATOM 379 O CYS A 25 12.798 0.573 9.535 1.00 63.42 O ATOM 380 CB CYS A 25 13.700 2.555 7.450 1.00 3.52 C ATOM 381 SG CYS A 25 14.234 1.179 6.383 1.00 21.34 S ATOM 0 H CYS A 25 12.853 3.509 9.717 1.00 62.30 H new ATOM 0 HA CYS A 25 11.560 2.543 7.252 1.00 63.12 H new ATOM 0 HB2 CYS A 25 13.730 3.480 6.874 1.00 3.52 H new ATOM 0 HB3 CYS A 25 14.414 2.665 8.267 1.00 3.52 H new ATOM 386 N MET A 26 11.239 0.202 7.956 1.00 53.40 N ATOM 387 CA MET A 26 10.986 -1.172 8.373 1.00 51.02 C ATOM 388 C MET A 26 10.113 -1.897 7.354 1.00 61.44 C ATOM 389 O MET A 26 9.428 -1.267 6.549 1.00 65.30 O ATOM 390 CB MET A 26 10.313 -1.195 9.747 1.00 72.35 C ATOM 391 CG MET A 26 10.457 -2.524 10.471 1.00 14.32 C ATOM 392 SD MET A 26 9.753 -2.489 12.131 1.00 72.20 S ATOM 393 CE MET A 26 10.836 -3.634 12.982 1.00 5.50 C ATOM 0 H MET A 26 10.679 0.512 7.162 1.00 53.40 H new ATOM 0 HA MET A 26 11.944 -1.688 8.437 1.00 51.02 H new ATOM 0 HB2 MET A 26 10.740 -0.405 10.365 1.00 72.35 H new ATOM 0 HB3 MET A 26 9.254 -0.968 9.628 1.00 72.35 H new ATOM 0 HG2 MET A 26 9.968 -3.305 9.889 1.00 14.32 H new ATOM 0 HG3 MET A 26 11.513 -2.787 10.534 1.00 14.32 H new ATOM 0 HE1 MET A 26 10.528 -3.720 14.024 1.00 5.50 H new ATOM 0 HE2 MET A 26 10.778 -4.612 12.505 1.00 5.50 H new ATOM 0 HE3 MET A 26 11.862 -3.268 12.936 1.00 5.50 H new ATOM 403 N ASN A 27 10.143 -3.226 7.394 1.00 3.41 N ATOM 404 CA ASN A 27 9.355 -4.036 6.473 1.00 62.40 C ATOM 405 C ASN A 27 9.618 -3.628 5.027 1.00 44.32 C ATOM 406 O ASN A 27 8.709 -3.620 4.197 1.00 62.04 O ATOM 407 CB ASN A 27 7.864 -3.902 6.790 1.00 44.44 C ATOM 408 CG ASN A 27 7.029 -4.965 6.104 1.00 61.45 C ATOM 409 OD1 ASN A 27 7.315 -6.158 6.208 1.00 23.21 O ATOM 410 ND2 ASN A 27 5.990 -4.537 5.396 1.00 0.35 N ATOM 0 H ASN A 27 10.704 -3.764 8.054 1.00 3.41 H new ATOM 0 HA ASN A 27 9.654 -5.077 6.598 1.00 62.40 H new ATOM 0 HB2 ASN A 27 7.717 -3.968 7.868 1.00 44.44 H new ATOM 0 HB3 ASN A 27 7.517 -2.916 6.481 1.00 44.44 H new ATOM 0 HD21 ASN A 27 5.392 -5.207 4.911 1.00 0.35 H new ATOM 0 HD22 ASN A 27 5.790 -3.539 5.337 1.00 0.35 H new ATOM 417 N LYS A 28 10.869 -3.289 4.732 1.00 52.12 N ATOM 418 CA LYS A 28 11.254 -2.881 3.386 1.00 2.31 C ATOM 419 C LYS A 28 10.395 -1.716 2.904 1.00 62.22 C ATOM 420 O LYS A 28 10.219 -1.517 1.702 1.00 60.24 O ATOM 421 CB LYS A 28 11.126 -4.058 2.417 1.00 21.44 C ATOM 422 CG LYS A 28 11.867 -5.304 2.873 1.00 51.24 C ATOM 423 CD LYS A 28 11.473 -6.519 2.049 1.00 5.13 C ATOM 424 CE LYS A 28 12.265 -7.751 2.460 1.00 4.32 C ATOM 425 NZ LYS A 28 11.592 -9.010 2.037 1.00 43.35 N ATOM 0 H LYS A 28 11.633 -3.289 5.407 1.00 52.12 H new ATOM 0 HA LYS A 28 12.294 -2.555 3.416 1.00 2.31 H new ATOM 0 HB2 LYS A 28 10.071 -4.299 2.289 1.00 21.44 H new ATOM 0 HB3 LYS A 28 11.505 -3.757 1.440 1.00 21.44 H new ATOM 0 HG2 LYS A 28 12.941 -5.140 2.791 1.00 51.24 H new ATOM 0 HG3 LYS A 28 11.653 -5.492 3.925 1.00 51.24 H new ATOM 0 HD2 LYS A 28 10.407 -6.713 2.171 1.00 5.13 H new ATOM 0 HD3 LYS A 28 11.641 -6.313 0.992 1.00 5.13 H new ATOM 0 HE2 LYS A 28 13.261 -7.706 2.019 1.00 4.32 H new ATOM 0 HE3 LYS A 28 12.395 -7.755 3.542 1.00 4.32 H new ATOM 0 HZ1 LYS A 28 12.163 -9.826 2.336 1.00 43.35 H new ATOM 0 HZ2 LYS A 28 10.651 -9.066 2.477 1.00 43.35 H new ATOM 0 HZ3 LYS A 28 11.491 -9.019 1.002 1.00 43.35 H new ATOM 439 N LYS A 29 9.863 -0.948 3.849 1.00 64.14 N ATOM 440 CA LYS A 29 9.025 0.199 3.521 1.00 72.21 C ATOM 441 C LYS A 29 9.399 1.407 4.373 1.00 14.33 C ATOM 442 O LYS A 29 9.926 1.262 5.477 1.00 50.45 O ATOM 443 CB LYS A 29 7.548 -0.147 3.727 1.00 25.22 C ATOM 444 CG LYS A 29 6.889 -0.753 2.501 1.00 74.04 C ATOM 445 CD LYS A 29 5.557 -1.398 2.845 1.00 14.11 C ATOM 446 CE LYS A 29 5.021 -2.224 1.686 1.00 71.31 C ATOM 447 NZ LYS A 29 3.913 -3.123 2.111 1.00 34.42 N ATOM 0 H LYS A 29 9.998 -1.099 4.849 1.00 64.14 H new ATOM 0 HA LYS A 29 9.190 0.451 2.473 1.00 72.21 H new ATOM 0 HB2 LYS A 29 7.460 -0.845 4.559 1.00 25.22 H new ATOM 0 HB3 LYS A 29 7.008 0.756 4.010 1.00 25.22 H new ATOM 0 HG2 LYS A 29 6.736 0.021 1.749 1.00 74.04 H new ATOM 0 HG3 LYS A 29 7.552 -1.498 2.061 1.00 74.04 H new ATOM 0 HD2 LYS A 29 5.676 -2.034 3.722 1.00 14.11 H new ATOM 0 HD3 LYS A 29 4.834 -0.625 3.107 1.00 14.11 H new ATOM 0 HE2 LYS A 29 4.667 -1.558 0.899 1.00 71.31 H new ATOM 0 HE3 LYS A 29 5.829 -2.819 1.260 1.00 71.31 H new ATOM 0 HZ1 LYS A 29 3.575 -3.669 1.293 1.00 34.42 H new ATOM 0 HZ2 LYS A 29 4.257 -3.776 2.844 1.00 34.42 H new ATOM 0 HZ3 LYS A 29 3.131 -2.554 2.494 1.00 34.42 H new ATOM 461 N CYS A 30 9.121 2.599 3.856 1.00 51.22 N ATOM 462 CA CYS A 30 9.427 3.833 4.569 1.00 14.33 C ATOM 463 C CYS A 30 8.156 4.467 5.129 1.00 23.24 C ATOM 464 O CYS A 30 7.219 4.763 4.388 1.00 21.30 O ATOM 465 CB CYS A 30 10.136 4.821 3.641 1.00 11.31 C ATOM 466 SG CYS A 30 10.391 6.472 4.368 1.00 53.33 S ATOM 0 H CYS A 30 8.684 2.736 2.945 1.00 51.22 H new ATOM 0 HA CYS A 30 10.088 3.588 5.401 1.00 14.33 H new ATOM 0 HB2 CYS A 30 11.104 4.407 3.358 1.00 11.31 H new ATOM 0 HB3 CYS A 30 9.554 4.925 2.725 1.00 11.31 H new ATOM 471 N ARG A 31 8.133 4.672 6.442 1.00 24.12 N ATOM 472 CA ARG A 31 6.979 5.269 7.102 1.00 13.11 C ATOM 473 C ARG A 31 7.238 6.737 7.428 1.00 53.10 C ATOM 474 O ARG A 31 8.363 7.125 7.744 1.00 31.25 O ATOM 475 CB ARG A 31 6.644 4.503 8.383 1.00 34.20 C ATOM 476 CG ARG A 31 5.795 5.296 9.363 1.00 54.01 C ATOM 477 CD ARG A 31 5.360 4.441 10.543 1.00 70.32 C ATOM 478 NE ARG A 31 4.034 3.863 10.341 1.00 12.31 N ATOM 479 CZ ARG A 31 3.367 3.207 11.284 1.00 70.32 C ATOM 480 NH1 ARG A 31 3.900 3.046 12.487 1.00 33.32 N ATOM 481 NH2 ARG A 31 2.164 2.710 11.024 1.00 43.12 N ATOM 0 H ARG A 31 8.901 4.433 7.069 1.00 24.12 H new ATOM 0 HA ARG A 31 6.131 5.210 6.419 1.00 13.11 H new ATOM 0 HB2 ARG A 31 6.118 3.585 8.120 1.00 34.20 H new ATOM 0 HB3 ARG A 31 7.572 4.210 8.874 1.00 34.20 H new ATOM 0 HG2 ARG A 31 6.361 6.155 9.724 1.00 54.01 H new ATOM 0 HG3 ARG A 31 4.915 5.686 8.851 1.00 54.01 H new ATOM 0 HD2 ARG A 31 6.084 3.641 10.698 1.00 70.32 H new ATOM 0 HD3 ARG A 31 5.357 5.048 11.449 1.00 70.32 H new ATOM 0 HE ARG A 31 3.596 3.969 9.426 1.00 12.31 H new ATOM 0 HH11 ARG A 31 4.824 3.426 12.690 1.00 33.32 H new ATOM 0 HH12 ARG A 31 3.386 2.542 13.209 1.00 33.32 H new ATOM 0 HH21 ARG A 31 1.751 2.832 10.099 1.00 43.12 H new ATOM 0 HH22 ARG A 31 1.653 2.206 11.749 1.00 43.12 H new ATOM 495 N CYS A 32 6.189 7.550 7.348 1.00 63.41 N ATOM 496 CA CYS A 32 6.302 8.975 7.633 1.00 61.22 C ATOM 497 C CYS A 32 5.713 9.304 9.001 1.00 10.24 C ATOM 498 O CYS A 32 4.588 8.914 9.315 1.00 40.00 O ATOM 499 CB CYS A 32 5.593 9.790 6.550 1.00 15.52 C ATOM 500 SG CYS A 32 5.981 9.266 4.850 1.00 72.45 S ATOM 0 H CYS A 32 5.251 7.245 7.088 1.00 63.41 H new ATOM 0 HA CYS A 32 7.360 9.236 7.641 1.00 61.22 H new ATOM 0 HB2 CYS A 32 4.516 9.719 6.704 1.00 15.52 H new ATOM 0 HB3 CYS A 32 5.863 10.840 6.666 1.00 15.52 H new