USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 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 Set 1.1: A 1 ILE N :NH3+ 140:sc= -0.106 (180deg=-0.267) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0392 X(o=-0.039,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00229) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 169:sc= 0 (180deg=-0.169) USER MOD Single : A 24 LYS NZ :NH3+ 131:sc= -0.145 (180deg=-0.629) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.331 K(o=-0.33,f=-2.1) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.289 0.727 -0.310 1.00 32.34 N ATOM 2 CA ILE A 1 2.040 0.793 -1.557 1.00 74.32 C ATOM 3 C ILE A 1 3.467 0.289 -1.367 1.00 54.53 C ATOM 4 O ILE A 1 4.105 0.570 -0.354 1.00 14.23 O ATOM 5 CB ILE A 1 2.083 2.228 -2.113 1.00 3.42 C ATOM 6 CG1 ILE A 1 2.528 3.207 -1.024 1.00 32.35 C ATOM 7 CG2 ILE A 1 0.722 2.624 -2.664 1.00 51.45 C ATOM 8 CD1 ILE A 1 3.219 4.439 -1.564 1.00 24.13 C ATOM 0 H1 ILE A 1 0.694 1.575 -0.218 1.00 32.34 H new ATOM 0 H2 ILE A 1 0.686 -0.121 -0.312 1.00 32.34 H new ATOM 0 H3 ILE A 1 1.950 0.680 0.491 1.00 32.34 H new ATOM 0 HA ILE A 1 1.523 0.152 -2.271 1.00 74.32 H new ATOM 0 HB ILE A 1 2.807 2.265 -2.927 1.00 3.42 H new ATOM 0 HG12 ILE A 1 1.657 3.514 -0.445 1.00 32.35 H new ATOM 0 HG13 ILE A 1 3.202 2.693 -0.339 1.00 32.35 H new ATOM 0 HG21 ILE A 1 0.769 3.641 -3.053 1.00 51.45 H new ATOM 0 HG22 ILE A 1 0.441 1.941 -3.466 1.00 51.45 H new ATOM 0 HG23 ILE A 1 -0.021 2.574 -1.868 1.00 51.45 H new ATOM 0 HD11 ILE A 1 3.506 5.087 -0.736 1.00 24.13 H new ATOM 0 HD12 ILE A 1 4.109 4.143 -2.119 1.00 24.13 H new ATOM 0 HD13 ILE A 1 2.540 4.976 -2.227 1.00 24.13 H new ATOM 20 N ASN A 2 3.962 -0.455 -2.351 1.00 54.40 N ATOM 21 CA ASN A 2 5.314 -0.996 -2.293 1.00 65.30 C ATOM 22 C ASN A 2 6.351 0.105 -2.496 1.00 14.04 C ATOM 23 O ASN A 2 6.574 0.564 -3.616 1.00 14.11 O ATOM 24 CB ASN A 2 5.496 -2.084 -3.353 1.00 64.42 C ATOM 25 CG ASN A 2 6.542 -3.108 -2.957 1.00 65.42 C ATOM 26 OD1 ASN A 2 7.594 -3.214 -3.589 1.00 20.04 O ATOM 27 ND2 ASN A 2 6.257 -3.869 -1.907 1.00 25.22 N ATOM 0 H ASN A 2 3.447 -0.697 -3.198 1.00 54.40 H new ATOM 0 HA ASN A 2 5.461 -1.432 -1.305 1.00 65.30 H new ATOM 0 HB2 ASN A 2 4.544 -2.587 -3.520 1.00 64.42 H new ATOM 0 HB3 ASN A 2 5.783 -1.622 -4.298 1.00 64.42 H new ATOM 0 HD21 ASN A 2 6.922 -4.576 -1.594 1.00 25.22 H new ATOM 0 HD22 ASN A 2 5.373 -3.746 -1.413 1.00 25.22 H new ATOM 34 N VAL A 3 6.982 0.524 -1.403 1.00 52.55 N ATOM 35 CA VAL A 3 7.996 1.571 -1.461 1.00 32.53 C ATOM 36 C VAL A 3 9.282 1.127 -0.773 1.00 41.20 C ATOM 37 O VAL A 3 9.249 0.416 0.232 1.00 43.33 O ATOM 38 CB VAL A 3 7.498 2.872 -0.804 1.00 34.41 C ATOM 39 CG1 VAL A 3 8.580 3.939 -0.845 1.00 4.13 C ATOM 40 CG2 VAL A 3 6.229 3.361 -1.486 1.00 61.34 C ATOM 0 H VAL A 3 6.809 0.155 -0.468 1.00 52.55 H new ATOM 0 HA VAL A 3 8.197 1.760 -2.516 1.00 32.53 H new ATOM 0 HB VAL A 3 7.265 2.665 0.241 1.00 34.41 H new ATOM 0 HG11 VAL A 3 8.210 4.851 -0.376 1.00 4.13 H new ATOM 0 HG12 VAL A 3 9.460 3.586 -0.307 1.00 4.13 H new ATOM 0 HG13 VAL A 3 8.847 4.146 -1.881 1.00 4.13 H new ATOM 0 HG21 VAL A 3 5.891 4.281 -1.009 1.00 61.34 H new ATOM 0 HG22 VAL A 3 6.433 3.552 -2.540 1.00 61.34 H new ATOM 0 HG23 VAL A 3 5.453 2.601 -1.399 1.00 61.34 H new ATOM 50 N LYS A 4 10.416 1.552 -1.320 1.00 72.05 N ATOM 51 CA LYS A 4 11.715 1.201 -0.760 1.00 3.21 C ATOM 52 C LYS A 4 11.802 1.608 0.708 1.00 64.23 C ATOM 53 O LYS A 4 10.884 2.225 1.247 1.00 15.11 O ATOM 54 CB LYS A 4 12.836 1.876 -1.554 1.00 54.24 C ATOM 55 CG LYS A 4 14.044 0.984 -1.780 1.00 2.24 C ATOM 56 CD LYS A 4 14.781 1.355 -3.056 1.00 33.11 C ATOM 57 CE LYS A 4 14.215 0.618 -4.260 1.00 61.31 C ATOM 58 NZ LYS A 4 15.001 0.889 -5.496 1.00 14.02 N ATOM 0 H LYS A 4 10.461 2.141 -2.152 1.00 72.05 H new ATOM 0 HA LYS A 4 11.831 0.119 -0.827 1.00 3.21 H new ATOM 0 HB2 LYS A 4 12.444 2.195 -2.520 1.00 54.24 H new ATOM 0 HB3 LYS A 4 13.153 2.775 -1.026 1.00 54.24 H new ATOM 0 HG2 LYS A 4 14.722 1.066 -0.930 1.00 2.24 H new ATOM 0 HG3 LYS A 4 13.724 -0.057 -1.833 1.00 2.24 H new ATOM 0 HD2 LYS A 4 14.709 2.430 -3.219 1.00 33.11 H new ATOM 0 HD3 LYS A 4 15.840 1.119 -2.948 1.00 33.11 H new ATOM 0 HE2 LYS A 4 14.210 -0.454 -4.060 1.00 61.31 H new ATOM 0 HE3 LYS A 4 13.179 0.918 -4.415 1.00 61.31 H new ATOM 0 HZ1 LYS A 4 14.584 0.369 -6.294 1.00 14.02 H new ATOM 0 HZ2 LYS A 4 14.985 1.908 -5.701 1.00 14.02 H new ATOM 0 HZ3 LYS A 4 15.984 0.579 -5.357 1.00 14.02 H new ATOM 72 N CYS A 5 12.913 1.259 1.349 1.00 40.24 N ATOM 73 CA CYS A 5 13.121 1.588 2.753 1.00 2.54 C ATOM 74 C CYS A 5 14.375 2.439 2.933 1.00 43.23 C ATOM 75 O CYS A 5 15.364 2.264 2.221 1.00 60.43 O ATOM 76 CB CYS A 5 13.235 0.311 3.587 1.00 61.50 C ATOM 77 SG CYS A 5 12.626 0.481 5.296 1.00 63.55 S ATOM 0 H CYS A 5 13.683 0.748 0.917 1.00 40.24 H new ATOM 0 HA CYS A 5 12.261 2.163 3.096 1.00 2.54 H new ATOM 0 HB2 CYS A 5 12.678 -0.484 3.092 1.00 61.50 H new ATOM 0 HB3 CYS A 5 14.279 -0.000 3.614 1.00 61.50 H new ATOM 82 N SER A 6 14.327 3.361 3.889 1.00 54.10 N ATOM 83 CA SER A 6 15.457 4.242 4.160 1.00 32.31 C ATOM 84 C SER A 6 15.223 5.050 5.433 1.00 72.21 C ATOM 85 O SER A 6 14.093 5.166 5.909 1.00 11.53 O ATOM 86 CB SER A 6 15.690 5.186 2.979 1.00 70.52 C ATOM 87 OG SER A 6 16.987 5.753 3.028 1.00 4.41 O ATOM 0 H SER A 6 13.517 3.517 4.489 1.00 54.10 H new ATOM 0 HA SER A 6 16.343 3.623 4.301 1.00 32.31 H new ATOM 0 HB2 SER A 6 15.563 4.641 2.043 1.00 70.52 H new ATOM 0 HB3 SER A 6 14.942 5.979 2.990 1.00 70.52 H new ATOM 0 HG SER A 6 17.112 6.351 2.262 1.00 4.41 H new ATOM 93 N LEU A 7 16.299 5.606 5.979 1.00 75.01 N ATOM 94 CA LEU A 7 16.212 6.404 7.197 1.00 24.01 C ATOM 95 C LEU A 7 15.196 7.530 7.039 1.00 12.25 C ATOM 96 O LEU A 7 14.847 7.934 5.930 1.00 43.30 O ATOM 97 CB LEU A 7 17.583 6.985 7.548 1.00 64.50 C ATOM 98 CG LEU A 7 18.529 6.058 8.313 1.00 33.14 C ATOM 99 CD1 LEU A 7 19.904 6.693 8.450 1.00 32.21 C ATOM 100 CD2 LEU A 7 17.955 5.724 9.683 1.00 60.44 C ATOM 0 H LEU A 7 17.241 5.519 5.598 1.00 75.01 H new ATOM 0 HA LEU A 7 15.882 5.752 8.006 1.00 24.01 H new ATOM 0 HB2 LEU A 7 18.074 7.290 6.624 1.00 64.50 H new ATOM 0 HB3 LEU A 7 17.432 7.887 8.141 1.00 64.50 H new ATOM 0 HG LEU A 7 18.634 5.131 7.749 1.00 33.14 H new ATOM 0 HD11 LEU A 7 20.563 6.019 8.997 1.00 32.21 H new ATOM 0 HD12 LEU A 7 20.318 6.881 7.459 1.00 32.21 H new ATOM 0 HD13 LEU A 7 19.817 7.635 8.992 1.00 32.21 H new ATOM 0 HD21 LEU A 7 18.641 5.064 10.214 1.00 60.44 H new ATOM 0 HD22 LEU A 7 17.820 6.642 10.255 1.00 60.44 H new ATOM 0 HD23 LEU A 7 16.993 5.227 9.563 1.00 60.44 H new ATOM 112 N PRO A 8 14.709 8.052 8.175 1.00 23.24 N ATOM 113 CA PRO A 8 13.728 9.141 8.190 1.00 60.22 C ATOM 114 C PRO A 8 14.324 10.464 7.722 1.00 12.20 C ATOM 115 O PRO A 8 13.596 11.402 7.398 1.00 11.25 O ATOM 116 CB PRO A 8 13.318 9.230 9.662 1.00 23.50 C ATOM 117 CG PRO A 8 14.483 8.682 10.413 1.00 53.20 C ATOM 118 CD PRO A 8 15.080 7.619 9.533 1.00 2.12 C ATOM 0 HA PRO A 8 12.896 8.949 7.513 1.00 60.22 H new ATOM 0 HB2 PRO A 8 13.108 10.259 9.953 1.00 23.50 H new ATOM 0 HB3 PRO A 8 12.414 8.653 9.857 1.00 23.50 H new ATOM 0 HG2 PRO A 8 15.211 9.464 10.629 1.00 53.20 H new ATOM 0 HG3 PRO A 8 14.169 8.265 11.370 1.00 53.20 H new ATOM 0 HD2 PRO A 8 16.162 7.558 9.654 1.00 2.12 H new ATOM 0 HD3 PRO A 8 14.677 6.633 9.764 1.00 2.12 H new ATOM 126 N GLN A 9 15.651 10.532 7.689 1.00 72.44 N ATOM 127 CA GLN A 9 16.343 11.741 7.260 1.00 1.22 C ATOM 128 C GLN A 9 16.292 11.890 5.743 1.00 34.42 C ATOM 129 O GLN A 9 16.356 13.000 5.217 1.00 44.11 O ATOM 130 CB GLN A 9 17.798 11.716 7.733 1.00 53.11 C ATOM 131 CG GLN A 9 18.587 10.527 7.210 1.00 41.15 C ATOM 132 CD GLN A 9 20.086 10.743 7.286 1.00 72.54 C ATOM 133 OE1 GLN A 9 20.772 10.778 6.264 1.00 61.02 O ATOM 134 NE2 GLN A 9 20.602 10.888 8.500 1.00 4.02 N ATOM 0 H GLN A 9 16.268 9.764 7.954 1.00 72.44 H new ATOM 0 HA GLN A 9 15.837 12.596 7.707 1.00 1.22 H new ATOM 0 HB2 GLN A 9 18.290 12.636 7.416 1.00 53.11 H new ATOM 0 HB3 GLN A 9 17.817 11.703 8.823 1.00 53.11 H new ATOM 0 HG2 GLN A 9 18.322 9.639 7.784 1.00 41.15 H new ATOM 0 HG3 GLN A 9 18.303 10.334 6.175 1.00 41.15 H new ATOM 0 HE21 GLN A 9 19.996 10.852 9.319 1.00 4.02 H new ATOM 0 HE22 GLN A 9 21.605 11.035 8.614 1.00 4.02 H new ATOM 143 N GLN A 10 16.175 10.763 5.047 1.00 1.40 N ATOM 144 CA GLN A 10 16.116 10.769 3.590 1.00 1.21 C ATOM 145 C GLN A 10 14.790 10.200 3.097 1.00 61.13 C ATOM 146 O GLN A 10 14.689 9.724 1.965 1.00 10.44 O ATOM 147 CB GLN A 10 17.279 9.963 3.008 1.00 12.24 C ATOM 148 CG GLN A 10 18.587 10.735 2.954 1.00 41.34 C ATOM 149 CD GLN A 10 19.493 10.270 1.831 1.00 71.23 C ATOM 150 OE1 GLN A 10 20.088 9.194 1.903 1.00 74.02 O ATOM 151 NE2 GLN A 10 19.603 11.080 0.784 1.00 73.50 N ATOM 0 H GLN A 10 16.119 9.836 5.468 1.00 1.40 H new ATOM 0 HA GLN A 10 16.195 11.802 3.252 1.00 1.21 H new ATOM 0 HB2 GLN A 10 17.422 9.063 3.607 1.00 12.24 H new ATOM 0 HB3 GLN A 10 17.017 9.638 2.001 1.00 12.24 H new ATOM 0 HG2 GLN A 10 18.373 11.796 2.827 1.00 41.34 H new ATOM 0 HG3 GLN A 10 19.108 10.626 3.905 1.00 41.34 H new ATOM 0 HE21 GLN A 10 19.092 11.963 0.766 1.00 73.50 H new ATOM 0 HE22 GLN A 10 20.199 10.819 -0.002 1.00 73.50 H new ATOM 160 N CYS A 11 13.775 10.251 3.953 1.00 71.13 N ATOM 161 CA CYS A 11 12.455 9.740 3.605 1.00 34.21 C ATOM 162 C CYS A 11 11.490 10.884 3.305 1.00 21.33 C ATOM 163 O CYS A 11 10.281 10.677 3.196 1.00 41.04 O ATOM 164 CB CYS A 11 11.903 8.878 4.742 1.00 32.33 C ATOM 165 SG CYS A 11 10.604 7.709 4.227 1.00 53.44 S ATOM 0 H CYS A 11 13.842 10.641 4.893 1.00 71.13 H new ATOM 0 HA CYS A 11 12.555 9.128 2.709 1.00 34.21 H new ATOM 0 HB2 CYS A 11 12.724 8.318 5.190 1.00 32.33 H new ATOM 0 HB3 CYS A 11 11.502 9.531 5.517 1.00 32.33 H new ATOM 170 N ILE A 12 12.033 12.089 3.174 1.00 44.11 N ATOM 171 CA ILE A 12 11.222 13.265 2.886 1.00 73.04 C ATOM 172 C ILE A 12 10.668 13.216 1.465 1.00 4.24 C ATOM 173 O ILE A 12 9.549 13.660 1.207 1.00 4.24 O ATOM 174 CB ILE A 12 12.029 14.564 3.066 1.00 50.24 C ATOM 175 CG1 ILE A 12 12.362 14.783 4.543 1.00 64.42 C ATOM 176 CG2 ILE A 12 11.254 15.750 2.511 1.00 43.21 C ATOM 177 CD1 ILE A 12 13.529 13.951 5.028 1.00 2.32 C ATOM 0 H ILE A 12 13.032 12.277 3.263 1.00 44.11 H new ATOM 0 HA ILE A 12 10.395 13.260 3.596 1.00 73.04 H new ATOM 0 HB ILE A 12 12.963 14.474 2.512 1.00 50.24 H new ATOM 0 HG12 ILE A 12 12.586 15.837 4.704 1.00 64.42 H new ATOM 0 HG13 ILE A 12 11.484 14.548 5.144 1.00 64.42 H new ATOM 0 HG21 ILE A 12 11.837 16.661 2.646 1.00 43.21 H new ATOM 0 HG22 ILE A 12 11.063 15.595 1.449 1.00 43.21 H new ATOM 0 HG23 ILE A 12 10.306 15.845 3.040 1.00 43.21 H new ATOM 0 HD11 ILE A 12 13.709 14.157 6.083 1.00 2.32 H new ATOM 0 HD12 ILE A 12 13.300 12.893 4.899 1.00 2.32 H new ATOM 0 HD13 ILE A 12 14.420 14.203 4.452 1.00 2.32 H new ATOM 189 N LYS A 13 11.459 12.672 0.547 1.00 60.13 N ATOM 190 CA LYS A 13 11.049 12.561 -0.848 1.00 54.00 C ATOM 191 C LYS A 13 9.730 11.804 -0.969 1.00 21.24 C ATOM 192 O LYS A 13 8.732 12.323 -1.468 1.00 72.15 O ATOM 193 CB LYS A 13 12.132 11.853 -1.665 1.00 50.41 C ATOM 194 CG LYS A 13 12.814 12.754 -2.681 1.00 15.13 C ATOM 195 CD LYS A 13 11.859 13.168 -3.788 1.00 40.11 C ATOM 196 CE LYS A 13 11.802 12.125 -4.894 1.00 4.41 C ATOM 197 NZ LYS A 13 12.983 12.211 -5.798 1.00 55.11 N ATOM 0 H LYS A 13 12.388 12.301 0.744 1.00 60.13 H new ATOM 0 HA LYS A 13 10.907 13.568 -1.240 1.00 54.00 H new ATOM 0 HB2 LYS A 13 12.884 11.451 -0.985 1.00 50.41 H new ATOM 0 HB3 LYS A 13 11.687 11.005 -2.185 1.00 50.41 H new ATOM 0 HG2 LYS A 13 13.199 13.642 -2.180 1.00 15.13 H new ATOM 0 HG3 LYS A 13 13.670 12.235 -3.113 1.00 15.13 H new ATOM 0 HD2 LYS A 13 10.862 13.315 -3.373 1.00 40.11 H new ATOM 0 HD3 LYS A 13 12.175 14.124 -4.204 1.00 40.11 H new ATOM 0 HE2 LYS A 13 11.754 11.130 -4.453 1.00 4.41 H new ATOM 0 HE3 LYS A 13 10.889 12.260 -5.475 1.00 4.41 H new ATOM 0 HZ1 LYS A 13 12.882 11.519 -6.567 1.00 55.11 H new ATOM 0 HZ2 LYS A 13 13.044 13.168 -6.200 1.00 55.11 H new ATOM 0 HZ3 LYS A 13 13.848 12.006 -5.259 1.00 55.11 H new ATOM 211 N PRO A 14 9.723 10.547 -0.499 1.00 42.32 N ATOM 212 CA PRO A 14 8.533 9.693 -0.542 1.00 33.12 C ATOM 213 C PRO A 14 7.447 10.163 0.421 1.00 64.32 C ATOM 214 O PRO A 14 6.325 9.656 0.403 1.00 62.14 O ATOM 215 CB PRO A 14 9.065 8.321 -0.119 1.00 42.42 C ATOM 216 CG PRO A 14 10.273 8.620 0.700 1.00 0.02 C ATOM 217 CD PRO A 14 10.877 9.864 0.110 1.00 52.14 C ATOM 0 HA PRO A 14 8.063 9.698 -1.525 1.00 33.12 H new ATOM 0 HB2 PRO A 14 8.323 7.769 0.457 1.00 42.42 H new ATOM 0 HB3 PRO A 14 9.316 7.709 -0.986 1.00 42.42 H new ATOM 0 HG2 PRO A 14 10.007 8.774 1.746 1.00 0.02 H new ATOM 0 HG3 PRO A 14 10.980 7.791 0.670 1.00 0.02 H new ATOM 0 HD2 PRO A 14 11.352 10.481 0.873 1.00 52.14 H new ATOM 0 HD3 PRO A 14 11.641 9.628 -0.631 1.00 52.14 H new ATOM 225 N CYS A 15 7.788 11.134 1.261 1.00 41.32 N ATOM 226 CA CYS A 15 6.843 11.673 2.231 1.00 0.23 C ATOM 227 C CYS A 15 6.452 13.104 1.873 1.00 73.10 C ATOM 228 O CYS A 15 6.175 13.922 2.750 1.00 14.22 O ATOM 229 CB CYS A 15 7.446 11.634 3.637 1.00 13.40 C ATOM 230 SG CYS A 15 7.506 9.970 4.375 1.00 61.25 S ATOM 0 H CYS A 15 8.713 11.564 1.289 1.00 41.32 H new ATOM 0 HA CYS A 15 5.946 11.054 2.210 1.00 0.23 H new ATOM 0 HB2 CYS A 15 8.457 12.039 3.598 1.00 13.40 H new ATOM 0 HB3 CYS A 15 6.865 12.288 4.288 1.00 13.40 H new ATOM 235 N LYS A 16 6.431 13.399 0.578 1.00 60.14 N ATOM 236 CA LYS A 16 6.072 14.729 0.101 1.00 45.40 C ATOM 237 C LYS A 16 4.566 14.953 0.193 1.00 24.14 C ATOM 238 O LYS A 16 4.112 15.993 0.670 1.00 52.13 O ATOM 239 CB LYS A 16 6.539 14.919 -1.344 1.00 62.21 C ATOM 240 CG LYS A 16 6.467 16.358 -1.823 1.00 11.51 C ATOM 241 CD LYS A 16 6.991 16.501 -3.242 1.00 55.11 C ATOM 242 CE LYS A 16 8.479 16.200 -3.320 1.00 5.33 C ATOM 243 NZ LYS A 16 9.110 16.823 -4.517 1.00 14.13 N ATOM 0 H LYS A 16 6.659 12.734 -0.161 1.00 60.14 H new ATOM 0 HA LYS A 16 6.570 15.461 0.737 1.00 45.40 H new ATOM 0 HB2 LYS A 16 7.566 14.566 -1.434 1.00 62.21 H new ATOM 0 HB3 LYS A 16 5.929 14.296 -1.999 1.00 62.21 H new ATOM 0 HG2 LYS A 16 5.435 16.706 -1.779 1.00 11.51 H new ATOM 0 HG3 LYS A 16 7.047 16.994 -1.154 1.00 11.51 H new ATOM 0 HD2 LYS A 16 6.447 15.825 -3.902 1.00 55.11 H new ATOM 0 HD3 LYS A 16 6.804 17.514 -3.599 1.00 55.11 H new ATOM 0 HE2 LYS A 16 8.971 16.566 -2.419 1.00 5.33 H new ATOM 0 HE3 LYS A 16 8.630 15.121 -3.350 1.00 5.33 H new ATOM 0 HZ1 LYS A 16 10.124 16.594 -4.533 1.00 14.13 H new ATOM 0 HZ2 LYS A 16 8.658 16.455 -5.379 1.00 14.13 H new ATOM 0 HZ3 LYS A 16 8.989 17.855 -4.476 1.00 14.13 H new ATOM 257 N ASP A 17 3.798 13.970 -0.264 1.00 1.25 N ATOM 258 CA ASP A 17 2.343 14.059 -0.230 1.00 31.21 C ATOM 259 C ASP A 17 1.843 14.246 1.199 1.00 33.42 C ATOM 260 O ASP A 17 0.768 14.802 1.423 1.00 23.04 O ATOM 261 CB ASP A 17 1.720 12.803 -0.841 1.00 71.14 C ATOM 262 CG ASP A 17 2.135 12.595 -2.285 1.00 21.44 C ATOM 263 OD1 ASP A 17 2.362 13.601 -2.988 1.00 41.32 O ATOM 264 OD2 ASP A 17 2.234 11.425 -2.710 1.00 70.01 O ATOM 0 H ASP A 17 4.159 13.103 -0.662 1.00 1.25 H new ATOM 0 HA ASP A 17 2.043 14.927 -0.817 1.00 31.21 H new ATOM 0 HB2 ASP A 17 2.012 11.933 -0.253 1.00 71.14 H new ATOM 0 HB3 ASP A 17 0.634 12.875 -0.785 1.00 71.14 H new ATOM 269 N ALA A 18 2.629 13.776 2.162 1.00 20.40 N ATOM 270 CA ALA A 18 2.267 13.892 3.569 1.00 35.41 C ATOM 271 C ALA A 18 2.794 15.192 4.166 1.00 30.35 C ATOM 272 O ALA A 18 2.266 15.689 5.160 1.00 53.11 O ATOM 273 CB ALA A 18 2.794 12.697 4.350 1.00 2.32 C ATOM 0 H ALA A 18 3.521 13.311 1.993 1.00 20.40 H new ATOM 0 HA ALA A 18 1.179 13.906 3.639 1.00 35.41 H new ATOM 0 HB1 ALA A 18 2.516 12.797 5.399 1.00 2.32 H new ATOM 0 HB2 ALA A 18 2.364 11.780 3.947 1.00 2.32 H new ATOM 0 HB3 ALA A 18 3.880 12.657 4.264 1.00 2.32 H new ATOM 279 N GLY A 19 3.841 15.738 3.554 1.00 35.51 N ATOM 280 CA GLY A 19 4.422 16.975 4.041 1.00 64.25 C ATOM 281 C GLY A 19 5.074 16.814 5.400 1.00 40.04 C ATOM 282 O GLY A 19 5.245 17.788 6.132 1.00 24.11 O ATOM 0 H GLY A 19 4.297 15.346 2.730 1.00 35.51 H new ATOM 0 HA2 GLY A 19 5.163 17.331 3.326 1.00 64.25 H new ATOM 0 HA3 GLY A 19 3.646 17.738 4.102 1.00 64.25 H new ATOM 286 N MET A 20 5.437 15.581 5.738 1.00 14.11 N ATOM 287 CA MET A 20 6.073 15.297 7.019 1.00 34.53 C ATOM 288 C MET A 20 7.589 15.232 6.871 1.00 64.43 C ATOM 289 O MET A 20 8.115 15.259 5.758 1.00 60.12 O ATOM 290 CB MET A 20 5.548 13.979 7.592 1.00 74.41 C ATOM 291 CG MET A 20 4.032 13.922 7.697 1.00 42.25 C ATOM 292 SD MET A 20 3.394 14.903 9.068 1.00 13.21 S ATOM 293 CE MET A 20 1.737 15.258 8.488 1.00 52.32 C ATOM 0 H MET A 20 5.302 14.763 5.143 1.00 14.11 H new ATOM 0 HA MET A 20 5.827 16.107 7.706 1.00 34.53 H new ATOM 0 HB2 MET A 20 5.892 13.157 6.964 1.00 74.41 H new ATOM 0 HB3 MET A 20 5.978 13.826 8.582 1.00 74.41 H new ATOM 0 HG2 MET A 20 3.593 14.279 6.765 1.00 42.25 H new ATOM 0 HG3 MET A 20 3.719 12.885 7.820 1.00 42.25 H new ATOM 0 HE1 MET A 20 1.151 15.687 9.301 1.00 52.32 H new ATOM 0 HE2 MET A 20 1.785 15.967 7.661 1.00 52.32 H new ATOM 0 HE3 MET A 20 1.265 14.336 8.148 1.00 52.32 H new ATOM 303 N ARG A 21 8.287 15.146 7.999 1.00 72.23 N ATOM 304 CA ARG A 21 9.743 15.079 7.993 1.00 22.43 C ATOM 305 C ARG A 21 10.228 13.749 8.564 1.00 2.33 C ATOM 306 O ARG A 21 10.797 12.925 7.849 1.00 63.24 O ATOM 307 CB ARG A 21 10.331 16.238 8.800 1.00 25.51 C ATOM 308 CG ARG A 21 11.779 16.546 8.456 1.00 44.11 C ATOM 309 CD ARG A 21 12.284 17.765 9.212 1.00 50.43 C ATOM 310 NE ARG A 21 11.493 18.958 8.918 1.00 62.53 N ATOM 311 CZ ARG A 21 11.668 20.124 9.528 1.00 12.32 C ATOM 312 NH1 ARG A 21 12.601 20.255 10.461 1.00 51.01 N ATOM 313 NH2 ARG A 21 10.908 21.163 9.206 1.00 44.55 N ATOM 0 H ARG A 21 7.867 15.121 8.928 1.00 72.23 H new ATOM 0 HA ARG A 21 10.082 15.156 6.960 1.00 22.43 H new ATOM 0 HB2 ARG A 21 9.728 17.130 8.631 1.00 25.51 H new ATOM 0 HB3 ARG A 21 10.261 16.003 9.862 1.00 25.51 H new ATOM 0 HG2 ARG A 21 12.402 15.684 8.695 1.00 44.11 H new ATOM 0 HG3 ARG A 21 11.871 16.718 7.384 1.00 44.11 H new ATOM 0 HD2 ARG A 21 12.254 17.565 10.283 1.00 50.43 H new ATOM 0 HD3 ARG A 21 13.326 17.948 8.951 1.00 50.43 H new ATOM 0 HE ARG A 21 10.767 18.891 8.205 1.00 62.53 H new ATOM 0 HH11 ARG A 21 13.187 19.459 10.712 1.00 51.01 H new ATOM 0 HH12 ARG A 21 12.733 21.152 10.928 1.00 51.01 H new ATOM 0 HH21 ARG A 21 10.189 21.066 8.489 1.00 44.55 H new ATOM 0 HH22 ARG A 21 11.043 22.059 9.675 1.00 44.55 H new ATOM 327 N PHE A 22 10.000 13.548 9.858 1.00 54.31 N ATOM 328 CA PHE A 22 10.414 12.320 10.526 1.00 44.13 C ATOM 329 C PHE A 22 9.807 11.098 9.843 1.00 1.01 C ATOM 330 O PHE A 22 9.057 11.222 8.876 1.00 45.24 O ATOM 331 CB PHE A 22 10.004 12.352 11.999 1.00 13.03 C ATOM 332 CG PHE A 22 10.962 13.111 12.872 1.00 15.23 C ATOM 333 CD1 PHE A 22 11.161 14.470 12.687 1.00 74.20 C ATOM 334 CD2 PHE A 22 11.662 12.466 13.879 1.00 45.44 C ATOM 335 CE1 PHE A 22 12.042 15.170 13.488 1.00 0.44 C ATOM 336 CE2 PHE A 22 12.545 13.162 14.684 1.00 70.15 C ATOM 337 CZ PHE A 22 12.734 14.516 14.489 1.00 41.03 C ATOM 0 H PHE A 22 9.531 14.220 10.465 1.00 54.31 H new ATOM 0 HA PHE A 22 11.500 12.249 10.460 1.00 44.13 H new ATOM 0 HB2 PHE A 22 9.015 12.802 12.083 1.00 13.03 H new ATOM 0 HB3 PHE A 22 9.922 11.329 12.367 1.00 13.03 H new ATOM 0 HD1 PHE A 22 10.621 14.987 11.908 1.00 74.20 H new ATOM 0 HD2 PHE A 22 11.516 11.408 14.037 1.00 45.44 H new ATOM 0 HE1 PHE A 22 12.190 16.228 13.332 1.00 0.44 H new ATOM 0 HE2 PHE A 22 13.086 12.647 15.464 1.00 70.15 H new ATOM 0 HZ PHE A 22 13.421 15.063 15.118 1.00 41.03 H new ATOM 347 N GLY A 23 10.138 9.916 10.355 1.00 15.21 N ATOM 348 CA GLY A 23 9.617 8.688 9.783 1.00 42.22 C ATOM 349 C GLY A 23 10.287 7.454 10.353 1.00 71.41 C ATOM 350 O GLY A 23 11.057 7.541 11.310 1.00 40.15 O ATOM 0 H GLY A 23 10.757 9.787 11.155 1.00 15.21 H new ATOM 0 HA2 GLY A 23 8.544 8.632 9.966 1.00 42.22 H new ATOM 0 HA3 GLY A 23 9.756 8.707 8.702 1.00 42.22 H new ATOM 354 N LYS A 24 9.993 6.298 9.766 1.00 54.51 N ATOM 355 CA LYS A 24 10.571 5.040 10.221 1.00 73.55 C ATOM 356 C LYS A 24 10.783 4.085 9.050 1.00 25.53 C ATOM 357 O LYS A 24 10.108 4.182 8.025 1.00 4.51 O ATOM 358 CB LYS A 24 9.665 4.387 11.267 1.00 74.11 C ATOM 359 CG LYS A 24 10.245 4.404 12.670 1.00 3.53 C ATOM 360 CD LYS A 24 11.180 3.229 12.902 1.00 35.30 C ATOM 361 CE LYS A 24 11.456 3.020 14.383 1.00 2.10 C ATOM 362 NZ LYS A 24 10.213 2.707 15.141 1.00 50.32 N ATOM 0 H LYS A 24 9.357 6.207 8.974 1.00 54.51 H new ATOM 0 HA LYS A 24 11.539 5.256 10.672 1.00 73.55 H new ATOM 0 HB2 LYS A 24 8.704 4.901 11.274 1.00 74.11 H new ATOM 0 HB3 LYS A 24 9.473 3.355 10.975 1.00 74.11 H new ATOM 0 HG2 LYS A 24 10.785 5.337 12.830 1.00 3.53 H new ATOM 0 HG3 LYS A 24 9.436 4.375 13.400 1.00 3.53 H new ATOM 0 HD2 LYS A 24 10.740 2.324 12.482 1.00 35.30 H new ATOM 0 HD3 LYS A 24 12.119 3.401 12.377 1.00 35.30 H new ATOM 0 HE2 LYS A 24 12.172 2.207 14.508 1.00 2.10 H new ATOM 0 HE3 LYS A 24 11.917 3.917 14.796 1.00 2.10 H new ATOM 0 HZ1 LYS A 24 10.372 1.871 15.739 1.00 50.32 H new ATOM 0 HZ2 LYS A 24 9.958 3.518 15.740 1.00 50.32 H new ATOM 0 HZ3 LYS A 24 9.439 2.513 14.474 1.00 50.32 H new ATOM 376 N CYS A 25 11.725 3.160 9.210 1.00 13.34 N ATOM 377 CA CYS A 25 12.026 2.187 8.168 1.00 20.51 C ATOM 378 C CYS A 25 11.842 0.762 8.685 1.00 42.43 C ATOM 379 O CYS A 25 12.492 0.351 9.645 1.00 4.11 O ATOM 380 CB CYS A 25 13.457 2.376 7.662 1.00 43.41 C ATOM 381 SG CYS A 25 14.021 1.075 6.519 1.00 75.42 S ATOM 0 H CYS A 25 12.293 3.065 10.052 1.00 13.34 H new ATOM 0 HA CYS A 25 11.332 2.349 7.343 1.00 20.51 H new ATOM 0 HB2 CYS A 25 13.529 3.341 7.160 1.00 43.41 H new ATOM 0 HB3 CYS A 25 14.132 2.410 8.517 1.00 43.41 H new ATOM 386 N MET A 26 10.952 0.015 8.040 1.00 42.31 N ATOM 387 CA MET A 26 10.684 -1.363 8.433 1.00 31.21 C ATOM 388 C MET A 26 9.823 -2.068 7.390 1.00 62.42 C ATOM 389 O MET A 26 9.154 -1.423 6.584 1.00 3.53 O ATOM 390 CB MET A 26 9.989 -1.401 9.795 1.00 35.33 C ATOM 391 CG MET A 26 10.376 -2.603 10.642 1.00 74.13 C ATOM 392 SD MET A 26 9.337 -2.786 12.105 1.00 44.35 S ATOM 393 CE MET A 26 9.585 -4.519 12.481 1.00 24.15 C ATOM 0 H MET A 26 10.405 0.341 7.243 1.00 42.31 H new ATOM 0 HA MET A 26 11.638 -1.886 8.505 1.00 31.21 H new ATOM 0 HB2 MET A 26 10.229 -0.489 10.342 1.00 35.33 H new ATOM 0 HB3 MET A 26 8.910 -1.406 9.643 1.00 35.33 H new ATOM 0 HG2 MET A 26 10.306 -3.507 10.036 1.00 74.13 H new ATOM 0 HG3 MET A 26 11.417 -2.505 10.950 1.00 74.13 H new ATOM 0 HE1 MET A 26 9.005 -4.786 13.365 1.00 24.15 H new ATOM 0 HE2 MET A 26 9.258 -5.125 11.636 1.00 24.15 H new ATOM 0 HE3 MET A 26 10.642 -4.702 12.672 1.00 24.15 H new ATOM 403 N ASN A 27 9.846 -3.397 7.411 1.00 73.24 N ATOM 404 CA ASN A 27 9.068 -4.190 6.465 1.00 13.34 C ATOM 405 C ASN A 27 9.369 -3.773 5.029 1.00 73.01 C ATOM 406 O ASN A 27 8.479 -3.748 4.178 1.00 12.54 O ATOM 407 CB ASN A 27 7.572 -4.037 6.750 1.00 60.23 C ATOM 408 CG ASN A 27 6.738 -5.083 6.035 1.00 40.44 C ATOM 409 OD1 ASN A 27 7.273 -5.999 5.410 1.00 0.14 O ATOM 410 ND2 ASN A 27 5.420 -4.949 6.123 1.00 73.14 N ATOM 0 H ASN A 27 10.394 -3.947 8.072 1.00 73.24 H new ATOM 0 HA ASN A 27 9.350 -5.236 6.587 1.00 13.34 H new ATOM 0 HB2 ASN A 27 7.400 -4.111 7.824 1.00 60.23 H new ATOM 0 HB3 ASN A 27 7.246 -3.043 6.442 1.00 60.23 H new ATOM 0 HD21 ASN A 27 4.807 -5.621 5.662 1.00 73.14 H new ATOM 0 HD22 ASN A 27 5.020 -4.174 6.652 1.00 73.14 H new ATOM 417 N LYS A 28 10.630 -3.447 4.765 1.00 34.51 N ATOM 418 CA LYS A 28 11.051 -3.034 3.432 1.00 55.41 C ATOM 419 C LYS A 28 10.217 -1.855 2.940 1.00 52.05 C ATOM 420 O LYS A 28 10.058 -1.653 1.735 1.00 21.34 O ATOM 421 CB LYS A 28 10.930 -4.202 2.451 1.00 63.10 C ATOM 422 CG LYS A 28 12.028 -5.241 2.605 1.00 51.33 C ATOM 423 CD LYS A 28 11.805 -6.428 1.683 1.00 21.11 C ATOM 424 CE LYS A 28 12.904 -7.468 1.839 1.00 71.23 C ATOM 425 NZ LYS A 28 12.615 -8.418 2.949 1.00 64.03 N ATOM 0 H LYS A 28 11.379 -3.461 5.458 1.00 34.51 H new ATOM 0 HA LYS A 28 12.094 -2.722 3.488 1.00 55.41 H new ATOM 0 HB2 LYS A 28 9.963 -4.684 2.591 1.00 63.10 H new ATOM 0 HB3 LYS A 28 10.949 -3.814 1.433 1.00 63.10 H new ATOM 0 HG2 LYS A 28 12.994 -4.786 2.387 1.00 51.33 H new ATOM 0 HG3 LYS A 28 12.063 -5.584 3.639 1.00 51.33 H new ATOM 0 HD2 LYS A 28 10.839 -6.883 1.901 1.00 21.11 H new ATOM 0 HD3 LYS A 28 11.771 -6.086 0.649 1.00 21.11 H new ATOM 0 HE2 LYS A 28 13.015 -8.022 0.907 1.00 71.23 H new ATOM 0 HE3 LYS A 28 13.854 -6.967 2.027 1.00 71.23 H new ATOM 0 HZ1 LYS A 28 13.387 -9.111 3.023 1.00 64.03 H new ATOM 0 HZ2 LYS A 28 12.534 -7.893 3.843 1.00 64.03 H new ATOM 0 HZ3 LYS A 28 11.722 -8.915 2.757 1.00 64.03 H new ATOM 439 N LYS A 29 9.687 -1.078 3.878 1.00 0.11 N ATOM 440 CA LYS A 29 8.872 0.083 3.541 1.00 72.14 C ATOM 441 C LYS A 29 9.203 1.263 4.449 1.00 73.11 C ATOM 442 O LYS A 29 9.613 1.081 5.595 1.00 23.24 O ATOM 443 CB LYS A 29 7.385 -0.261 3.655 1.00 21.45 C ATOM 444 CG LYS A 29 6.882 -1.164 2.542 1.00 21.34 C ATOM 445 CD LYS A 29 5.728 -0.528 1.787 1.00 55.10 C ATOM 446 CE LYS A 29 4.498 -0.380 2.670 1.00 72.22 C ATOM 447 NZ LYS A 29 3.412 -1.318 2.270 1.00 23.23 N ATOM 0 H LYS A 29 9.807 -1.232 4.879 1.00 0.11 H new ATOM 0 HA LYS A 29 9.095 0.366 2.512 1.00 72.14 H new ATOM 0 HB2 LYS A 29 7.206 -0.747 4.614 1.00 21.45 H new ATOM 0 HB3 LYS A 29 6.806 0.662 3.652 1.00 21.45 H new ATOM 0 HG2 LYS A 29 7.696 -1.378 1.850 1.00 21.34 H new ATOM 0 HG3 LYS A 29 6.562 -2.117 2.962 1.00 21.34 H new ATOM 0 HD2 LYS A 29 6.030 0.451 1.416 1.00 55.10 H new ATOM 0 HD3 LYS A 29 5.482 -1.137 0.917 1.00 55.10 H new ATOM 0 HE2 LYS A 29 4.772 -0.564 3.709 1.00 72.22 H new ATOM 0 HE3 LYS A 29 4.132 0.645 2.614 1.00 72.22 H new ATOM 0 HZ1 LYS A 29 2.592 -1.186 2.895 1.00 23.23 H new ATOM 0 HZ2 LYS A 29 3.132 -1.126 1.287 1.00 23.23 H new ATOM 0 HZ3 LYS A 29 3.753 -2.297 2.348 1.00 23.23 H new ATOM 461 N CYS A 30 9.020 2.472 3.930 1.00 43.50 N ATOM 462 CA CYS A 30 9.298 3.683 4.694 1.00 62.31 C ATOM 463 C CYS A 30 8.002 4.358 5.134 1.00 44.04 C ATOM 464 O CYS A 30 7.048 4.454 4.362 1.00 13.12 O ATOM 465 CB CYS A 30 10.136 4.655 3.861 1.00 0.24 C ATOM 466 SG CYS A 30 11.059 5.876 4.850 1.00 54.13 S ATOM 0 H CYS A 30 8.680 2.640 2.983 1.00 43.50 H new ATOM 0 HA CYS A 30 9.860 3.401 5.584 1.00 62.31 H new ATOM 0 HB2 CYS A 30 10.841 4.084 3.257 1.00 0.24 H new ATOM 0 HB3 CYS A 30 9.480 5.184 3.170 1.00 0.24 H new ATOM 471 N ARG A 31 7.977 4.824 6.378 1.00 44.21 N ATOM 472 CA ARG A 31 6.799 5.490 6.921 1.00 63.31 C ATOM 473 C ARG A 31 7.113 6.937 7.287 1.00 10.41 C ATOM 474 O ARG A 31 8.231 7.259 7.691 1.00 30.41 O ATOM 475 CB ARG A 31 6.286 4.741 8.152 1.00 23.41 C ATOM 476 CG ARG A 31 7.389 4.095 8.975 1.00 33.23 C ATOM 477 CD ARG A 31 6.828 3.386 10.198 1.00 23.32 C ATOM 478 NE ARG A 31 5.696 2.527 9.862 1.00 15.41 N ATOM 479 CZ ARG A 31 4.850 2.041 10.763 1.00 35.41 C ATOM 480 NH1 ARG A 31 5.007 2.326 12.048 1.00 5.51 N ATOM 481 NH2 ARG A 31 3.843 1.266 10.379 1.00 14.32 N ATOM 0 H ARG A 31 8.759 4.753 7.029 1.00 44.21 H new ATOM 0 HA ARG A 31 6.025 5.487 6.154 1.00 63.31 H new ATOM 0 HB2 ARG A 31 5.731 5.435 8.784 1.00 23.41 H new ATOM 0 HB3 ARG A 31 5.584 3.971 7.832 1.00 23.41 H new ATOM 0 HG2 ARG A 31 7.935 3.381 8.358 1.00 33.23 H new ATOM 0 HG3 ARG A 31 8.103 4.856 9.290 1.00 33.23 H new ATOM 0 HD2 ARG A 31 7.612 2.787 10.661 1.00 23.32 H new ATOM 0 HD3 ARG A 31 6.515 4.126 10.934 1.00 23.32 H new ATOM 0 HE ARG A 31 5.547 2.287 8.882 1.00 15.41 H new ATOM 0 HH11 ARG A 31 5.780 2.921 12.348 1.00 5.51 H new ATOM 0 HH12 ARG A 31 4.355 1.951 12.737 1.00 5.51 H new ATOM 0 HH21 ARG A 31 3.719 1.043 9.391 1.00 14.32 H new ATOM 0 HH22 ARG A 31 3.194 0.893 11.072 1.00 14.32 H new ATOM 495 N CYS A 32 6.119 7.807 7.143 1.00 41.54 N ATOM 496 CA CYS A 32 6.288 9.221 7.457 1.00 51.03 C ATOM 497 C CYS A 32 5.928 9.501 8.913 1.00 55.52 C ATOM 498 O CYS A 32 5.314 8.670 9.583 1.00 53.44 O ATOM 499 CB CYS A 32 5.421 10.078 6.531 1.00 24.43 C ATOM 500 SG CYS A 32 5.540 9.624 4.771 1.00 34.51 S ATOM 0 H CYS A 32 5.187 7.558 6.811 1.00 41.54 H new ATOM 0 HA CYS A 32 7.336 9.479 7.304 1.00 51.03 H new ATOM 0 HB2 CYS A 32 4.381 9.997 6.847 1.00 24.43 H new ATOM 0 HB3 CYS A 32 5.708 11.123 6.646 1.00 24.43 H new