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 27 ASN : amide:sc= -0.28 K(o=-0.68,f=-1.9!) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -116:sc= -0.4 (180deg=-2.15!) USER MOD Single : A 1 ILE N :NH3+ 176:sc= -0.3 (180deg=-0.336) USER MOD Single : A 2 ASN : amide:sc= -0.508 K(o=-0.51,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 62:sc= 0.0607 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.18) 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 142:sc= -1.69 (180deg=-5.19!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -153:sc= -0.142 (180deg=-0.743) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.105 0.502 0.215 1.00 31.35 N ATOM 2 CA ILE A 1 1.743 0.406 -1.091 1.00 63.24 C ATOM 3 C ILE A 1 3.174 -0.106 -0.968 1.00 5.11 C ATOM 4 O ILE A 1 3.874 0.204 -0.005 1.00 2.12 O ATOM 5 CB ILE A 1 1.757 1.767 -1.812 1.00 61.33 C ATOM 6 CG1 ILE A 1 2.398 2.833 -0.922 1.00 42.53 C ATOM 7 CG2 ILE A 1 0.344 2.174 -2.202 1.00 61.24 C ATOM 8 CD1 ILE A 1 2.952 4.011 -1.694 1.00 12.14 C ATOM 0 H1 ILE A 1 0.157 0.916 0.109 1.00 31.35 H new ATOM 0 H2 ILE A 1 1.023 -0.447 0.632 1.00 31.35 H new ATOM 0 H3 ILE A 1 1.679 1.106 0.838 1.00 31.35 H new ATOM 0 HA ILE A 1 1.156 -0.301 -1.677 1.00 63.24 H new ATOM 0 HB ILE A 1 2.351 1.674 -2.721 1.00 61.33 H new ATOM 0 HG12 ILE A 1 1.657 3.193 -0.208 1.00 42.53 H new ATOM 0 HG13 ILE A 1 3.202 2.377 -0.344 1.00 42.53 H new ATOM 0 HG21 ILE A 1 0.370 3.138 -2.711 1.00 61.24 H new ATOM 0 HG22 ILE A 1 -0.080 1.423 -2.869 1.00 61.24 H new ATOM 0 HG23 ILE A 1 -0.272 2.253 -1.306 1.00 61.24 H new ATOM 0 HD11 ILE A 1 3.391 4.727 -0.999 1.00 12.14 H new ATOM 0 HD12 ILE A 1 3.717 3.664 -2.389 1.00 12.14 H new ATOM 0 HD13 ILE A 1 2.148 4.492 -2.251 1.00 12.14 H new ATOM 20 N ASN A 2 3.603 -0.890 -1.951 1.00 65.52 N ATOM 21 CA ASN A 2 4.952 -1.445 -1.954 1.00 5.35 C ATOM 22 C ASN A 2 5.985 -0.363 -2.256 1.00 14.43 C ATOM 23 O ASN A 2 6.147 0.053 -3.403 1.00 60.42 O ATOM 24 CB ASN A 2 5.062 -2.571 -2.983 1.00 73.12 C ATOM 25 CG ASN A 2 4.513 -3.886 -2.463 1.00 10.54 C ATOM 26 OD1 ASN A 2 5.216 -4.896 -2.433 1.00 14.04 O ATOM 27 ND2 ASN A 2 3.251 -3.877 -2.049 1.00 70.54 N ATOM 0 H ASN A 2 3.036 -1.156 -2.756 1.00 65.52 H new ATOM 0 HA ASN A 2 5.153 -1.848 -0.962 1.00 5.35 H new ATOM 0 HB2 ASN A 2 4.523 -2.287 -3.887 1.00 73.12 H new ATOM 0 HB3 ASN A 2 6.107 -2.702 -3.263 1.00 73.12 H new ATOM 0 HD21 ASN A 2 2.827 -4.731 -1.687 1.00 70.54 H new ATOM 0 HD22 ASN A 2 2.706 -3.016 -2.093 1.00 70.54 H new ATOM 34 N VAL A 3 6.681 0.090 -1.218 1.00 32.04 N ATOM 35 CA VAL A 3 7.699 1.122 -1.371 1.00 53.44 C ATOM 36 C VAL A 3 9.011 0.702 -0.720 1.00 21.42 C ATOM 37 O VAL A 3 9.018 0.038 0.317 1.00 12.13 O ATOM 38 CB VAL A 3 7.240 2.459 -0.759 1.00 35.00 C ATOM 39 CG1 VAL A 3 8.325 3.515 -0.906 1.00 75.23 C ATOM 40 CG2 VAL A 3 5.942 2.922 -1.404 1.00 41.30 C ATOM 0 H VAL A 3 6.558 -0.242 -0.261 1.00 32.04 H new ATOM 0 HA VAL A 3 7.855 1.255 -2.442 1.00 53.44 H new ATOM 0 HB VAL A 3 7.057 2.308 0.305 1.00 35.00 H new ATOM 0 HG11 VAL A 3 7.982 4.452 -0.468 1.00 75.23 H new ATOM 0 HG12 VAL A 3 9.228 3.183 -0.393 1.00 75.23 H new ATOM 0 HG13 VAL A 3 8.544 3.667 -1.963 1.00 75.23 H new ATOM 0 HG21 VAL A 3 5.632 3.868 -0.960 1.00 41.30 H new ATOM 0 HG22 VAL A 3 6.096 3.057 -2.475 1.00 41.30 H new ATOM 0 HG23 VAL A 3 5.167 2.173 -1.240 1.00 41.30 H new ATOM 50 N LYS A 4 10.122 1.092 -1.335 1.00 4.14 N ATOM 51 CA LYS A 4 11.443 0.758 -0.815 1.00 30.24 C ATOM 52 C LYS A 4 11.586 1.206 0.637 1.00 73.35 C ATOM 53 O LYS A 4 10.684 1.830 1.196 1.00 52.22 O ATOM 54 CB LYS A 4 12.531 1.411 -1.670 1.00 71.43 C ATOM 55 CG LYS A 4 12.893 0.610 -2.909 1.00 74.22 C ATOM 56 CD LYS A 4 11.976 0.941 -4.075 1.00 10.52 C ATOM 57 CE LYS A 4 12.649 0.662 -5.410 1.00 33.10 C ATOM 58 NZ LYS A 4 13.513 1.794 -5.843 1.00 44.32 N ATOM 0 H LYS A 4 10.134 1.640 -2.195 1.00 4.14 H new ATOM 0 HA LYS A 4 11.558 -0.325 -0.856 1.00 30.24 H new ATOM 0 HB2 LYS A 4 12.196 2.403 -1.974 1.00 71.43 H new ATOM 0 HB3 LYS A 4 13.425 1.549 -1.062 1.00 71.43 H new ATOM 0 HG2 LYS A 4 13.926 0.816 -3.188 1.00 74.22 H new ATOM 0 HG3 LYS A 4 12.830 -0.455 -2.686 1.00 74.22 H new ATOM 0 HD2 LYS A 4 11.061 0.354 -3.998 1.00 10.52 H new ATOM 0 HD3 LYS A 4 11.686 1.991 -4.025 1.00 10.52 H new ATOM 0 HE2 LYS A 4 13.250 -0.244 -5.331 1.00 33.10 H new ATOM 0 HE3 LYS A 4 11.888 0.475 -6.168 1.00 33.10 H new ATOM 0 HZ1 LYS A 4 13.953 1.565 -6.757 1.00 44.32 H new ATOM 0 HZ2 LYS A 4 12.935 2.653 -5.943 1.00 44.32 H new ATOM 0 HZ3 LYS A 4 14.255 1.956 -5.132 1.00 44.32 H new ATOM 72 N CYS A 5 12.725 0.884 1.241 1.00 54.11 N ATOM 73 CA CYS A 5 12.986 1.254 2.627 1.00 64.24 C ATOM 74 C CYS A 5 14.227 2.136 2.729 1.00 43.21 C ATOM 75 O CYS A 5 15.188 1.963 1.979 1.00 3.05 O ATOM 76 CB CYS A 5 13.166 0.001 3.486 1.00 61.44 C ATOM 77 SG CYS A 5 12.722 0.230 5.237 1.00 5.05 S ATOM 0 H CYS A 5 13.482 0.368 0.793 1.00 54.11 H new ATOM 0 HA CYS A 5 12.129 1.818 2.994 1.00 64.24 H new ATOM 0 HB2 CYS A 5 12.558 -0.802 3.070 1.00 61.44 H new ATOM 0 HB3 CYS A 5 14.205 -0.322 3.425 1.00 61.44 H new ATOM 82 N SER A 6 14.198 3.082 3.662 1.00 5.30 N ATOM 83 CA SER A 6 15.319 3.994 3.861 1.00 52.43 C ATOM 84 C SER A 6 15.067 4.913 5.053 1.00 70.41 C ATOM 85 O SER A 6 13.934 5.053 5.515 1.00 53.43 O ATOM 86 CB SER A 6 15.554 4.829 2.600 1.00 11.13 C ATOM 87 OG SER A 6 14.332 5.109 1.939 1.00 64.14 O ATOM 0 H SER A 6 13.411 3.237 4.292 1.00 5.30 H new ATOM 0 HA SER A 6 16.209 3.398 4.065 1.00 52.43 H new ATOM 0 HB2 SER A 6 16.050 5.763 2.865 1.00 11.13 H new ATOM 0 HB3 SER A 6 16.222 4.294 1.925 1.00 11.13 H new ATOM 0 HG SER A 6 13.751 5.630 2.532 1.00 64.14 H new ATOM 93 N LEU A 7 16.131 5.535 5.547 1.00 43.31 N ATOM 94 CA LEU A 7 16.028 6.441 6.686 1.00 73.02 C ATOM 95 C LEU A 7 14.983 7.522 6.428 1.00 3.44 C ATOM 96 O LEU A 7 14.622 7.812 5.288 1.00 43.25 O ATOM 97 CB LEU A 7 17.385 7.085 6.976 1.00 74.05 C ATOM 98 CG LEU A 7 18.354 6.257 7.820 1.00 13.34 C ATOM 99 CD1 LEU A 7 19.714 6.934 7.889 1.00 30.01 C ATOM 100 CD2 LEU A 7 17.792 6.041 9.218 1.00 2.31 C ATOM 0 H LEU A 7 17.076 5.429 5.177 1.00 43.31 H new ATOM 0 HA LEU A 7 15.717 5.860 7.554 1.00 73.02 H new ATOM 0 HB2 LEU A 7 17.867 7.314 6.025 1.00 74.05 H new ATOM 0 HB3 LEU A 7 17.213 8.035 7.483 1.00 74.05 H new ATOM 0 HG LEU A 7 18.479 5.284 7.346 1.00 13.34 H new ATOM 0 HD11 LEU A 7 20.391 6.330 8.494 1.00 30.01 H new ATOM 0 HD12 LEU A 7 20.121 7.037 6.883 1.00 30.01 H new ATOM 0 HD13 LEU A 7 19.607 7.921 8.340 1.00 30.01 H new ATOM 0 HD21 LEU A 7 18.495 5.450 9.805 1.00 2.31 H new ATOM 0 HD22 LEU A 7 17.637 7.006 9.701 1.00 2.31 H new ATOM 0 HD23 LEU A 7 16.841 5.513 9.150 1.00 2.31 H new ATOM 112 N PRO A 8 14.487 8.136 7.513 1.00 52.12 N ATOM 113 CA PRO A 8 13.479 9.197 7.430 1.00 50.41 C ATOM 114 C PRO A 8 14.041 10.485 6.838 1.00 52.34 C ATOM 115 O PRO A 8 13.289 11.366 6.421 1.00 43.13 O ATOM 116 CB PRO A 8 13.071 9.414 8.889 1.00 34.52 C ATOM 117 CG PRO A 8 14.250 8.967 9.683 1.00 51.44 C ATOM 118 CD PRO A 8 14.871 7.841 8.903 1.00 4.53 C ATOM 0 HA PRO A 8 12.650 8.921 6.778 1.00 50.41 H new ATOM 0 HB2 PRO A 8 12.837 10.461 9.083 1.00 34.52 H new ATOM 0 HB3 PRO A 8 12.182 8.836 9.141 1.00 34.52 H new ATOM 0 HG2 PRO A 8 14.959 9.783 9.822 1.00 51.44 H new ATOM 0 HG3 PRO A 8 13.948 8.634 10.676 1.00 51.44 H new ATOM 0 HD2 PRO A 8 15.954 7.818 9.024 1.00 4.53 H new ATOM 0 HD3 PRO A 8 14.493 6.871 9.227 1.00 4.53 H new ATOM 126 N GLN A 9 15.366 10.587 6.804 1.00 75.04 N ATOM 127 CA GLN A 9 16.027 11.768 6.262 1.00 11.31 C ATOM 128 C GLN A 9 15.983 11.766 4.738 1.00 70.14 C ATOM 129 O GLN A 9 16.098 12.814 4.103 1.00 11.00 O ATOM 130 CB GLN A 9 17.478 11.832 6.742 1.00 32.42 C ATOM 131 CG GLN A 9 18.390 10.827 6.057 1.00 51.14 C ATOM 132 CD GLN A 9 19.762 10.753 6.697 1.00 61.02 C ATOM 133 OE1 GLN A 9 19.885 10.629 7.916 1.00 44.03 O ATOM 134 NE2 GLN A 9 20.803 10.828 5.876 1.00 3.51 N ATOM 0 H GLN A 9 16.002 9.866 7.145 1.00 75.04 H new ATOM 0 HA GLN A 9 15.494 12.648 6.621 1.00 11.31 H new ATOM 0 HB2 GLN A 9 17.865 12.837 6.571 1.00 32.42 H new ATOM 0 HB3 GLN A 9 17.504 11.659 7.818 1.00 32.42 H new ATOM 0 HG2 GLN A 9 17.926 9.841 6.087 1.00 51.14 H new ATOM 0 HG3 GLN A 9 18.497 11.097 5.006 1.00 51.14 H new ATOM 0 HE21 GLN A 9 20.654 10.930 4.872 1.00 3.51 H new ATOM 0 HE22 GLN A 9 21.751 10.783 6.249 1.00 3.51 H new ATOM 143 N GLN A 10 15.817 10.582 4.157 1.00 35.11 N ATOM 144 CA GLN A 10 15.759 10.444 2.707 1.00 52.13 C ATOM 145 C GLN A 10 14.409 9.888 2.266 1.00 32.11 C ATOM 146 O GLN A 10 14.305 9.227 1.232 1.00 22.02 O ATOM 147 CB GLN A 10 16.884 9.533 2.215 1.00 64.34 C ATOM 148 CG GLN A 10 18.222 10.241 2.070 1.00 55.22 C ATOM 149 CD GLN A 10 19.060 9.680 0.939 1.00 61.34 C ATOM 150 OE1 GLN A 10 19.065 10.215 -0.171 1.00 22.55 O ATOM 151 NE2 GLN A 10 19.776 8.595 1.214 1.00 55.34 N ATOM 0 H GLN A 10 15.720 9.705 4.668 1.00 35.11 H new ATOM 0 HA GLN A 10 15.884 11.434 2.268 1.00 52.13 H new ATOM 0 HB2 GLN A 10 16.996 8.701 2.910 1.00 64.34 H new ATOM 0 HB3 GLN A 10 16.601 9.108 1.252 1.00 64.34 H new ATOM 0 HG2 GLN A 10 18.050 11.303 1.897 1.00 55.22 H new ATOM 0 HG3 GLN A 10 18.777 10.156 3.005 1.00 55.22 H new ATOM 0 HE21 GLN A 10 19.742 8.185 2.147 1.00 55.34 H new ATOM 0 HE22 GLN A 10 20.360 8.173 0.492 1.00 55.34 H new ATOM 160 N CYS A 11 13.376 10.159 3.057 1.00 40.21 N ATOM 161 CA CYS A 11 12.032 9.686 2.750 1.00 71.42 C ATOM 162 C CYS A 11 11.097 10.855 2.457 1.00 52.44 C ATOM 163 O CYS A 11 9.883 10.680 2.347 1.00 12.31 O ATOM 164 CB CYS A 11 11.482 8.858 3.913 1.00 31.01 C ATOM 165 SG CYS A 11 11.962 7.101 3.868 1.00 54.12 S ATOM 0 H CYS A 11 13.445 10.704 3.916 1.00 40.21 H new ATOM 0 HA CYS A 11 12.089 9.058 1.861 1.00 71.42 H new ATOM 0 HB2 CYS A 11 11.827 9.294 4.850 1.00 31.01 H new ATOM 0 HB3 CYS A 11 10.394 8.927 3.911 1.00 31.01 H new ATOM 170 N ILE A 12 11.671 12.047 2.331 1.00 53.13 N ATOM 171 CA ILE A 12 10.889 13.245 2.049 1.00 63.21 C ATOM 172 C ILE A 12 10.342 13.222 0.626 1.00 74.20 C ATOM 173 O ILE A 12 9.241 13.708 0.364 1.00 31.43 O ATOM 174 CB ILE A 12 11.727 14.522 2.244 1.00 40.41 C ATOM 175 CG1 ILE A 12 12.061 14.719 3.724 1.00 32.42 C ATOM 176 CG2 ILE A 12 10.983 15.732 1.698 1.00 10.13 C ATOM 177 CD1 ILE A 12 13.206 13.855 4.205 1.00 33.21 C ATOM 0 H ILE A 12 12.674 12.209 2.420 1.00 53.13 H new ATOM 0 HA ILE A 12 10.058 13.253 2.755 1.00 63.21 H new ATOM 0 HB ILE A 12 12.661 14.414 1.692 1.00 40.41 H new ATOM 0 HG12 ILE A 12 12.310 15.766 3.896 1.00 32.42 H new ATOM 0 HG13 ILE A 12 11.175 14.500 4.320 1.00 32.42 H new ATOM 0 HG21 ILE A 12 11.588 16.627 1.843 1.00 10.13 H new ATOM 0 HG22 ILE A 12 10.792 15.592 0.634 1.00 10.13 H new ATOM 0 HG23 ILE A 12 10.036 15.845 2.225 1.00 10.13 H new ATOM 0 HD11 ILE A 12 13.387 14.047 5.262 1.00 33.21 H new ATOM 0 HD12 ILE A 12 12.952 12.804 4.065 1.00 33.21 H new ATOM 0 HD13 ILE A 12 14.104 14.090 3.634 1.00 33.21 H new ATOM 189 N LYS A 13 11.116 12.652 -0.291 1.00 43.31 N ATOM 190 CA LYS A 13 10.709 12.562 -1.688 1.00 60.12 C ATOM 191 C LYS A 13 9.364 11.854 -1.818 1.00 62.22 C ATOM 192 O LYS A 13 8.389 12.409 -2.325 1.00 4.40 O ATOM 193 CB LYS A 13 11.770 11.818 -2.503 1.00 12.21 C ATOM 194 CG LYS A 13 12.532 12.710 -3.467 1.00 41.43 C ATOM 195 CD LYS A 13 13.637 13.478 -2.762 1.00 3.14 C ATOM 196 CE LYS A 13 14.789 12.564 -2.371 1.00 51.50 C ATOM 197 NZ LYS A 13 16.058 13.321 -2.184 1.00 31.33 N ATOM 0 H LYS A 13 12.030 12.245 -0.091 1.00 43.31 H new ATOM 0 HA LYS A 13 10.606 13.575 -2.076 1.00 60.12 H new ATOM 0 HB2 LYS A 13 12.477 11.348 -1.820 1.00 12.21 H new ATOM 0 HB3 LYS A 13 11.289 11.017 -3.065 1.00 12.21 H new ATOM 0 HG2 LYS A 13 12.961 12.103 -4.264 1.00 41.43 H new ATOM 0 HG3 LYS A 13 11.843 13.412 -3.937 1.00 41.43 H new ATOM 0 HD2 LYS A 13 14.005 14.270 -3.415 1.00 3.14 H new ATOM 0 HD3 LYS A 13 13.235 13.960 -1.871 1.00 3.14 H new ATOM 0 HE2 LYS A 13 14.540 12.039 -1.449 1.00 51.50 H new ATOM 0 HE3 LYS A 13 14.929 11.806 -3.141 1.00 51.50 H new ATOM 0 HZ1 LYS A 13 16.819 12.663 -1.918 1.00 31.33 H new ATOM 0 HZ2 LYS A 13 16.310 13.801 -3.071 1.00 31.33 H new ATOM 0 HZ3 LYS A 13 15.933 14.028 -1.431 1.00 31.33 H new ATOM 211 N PRO A 14 9.308 10.598 -1.349 1.00 54.50 N ATOM 212 CA PRO A 14 8.087 9.789 -1.400 1.00 72.30 C ATOM 213 C PRO A 14 7.013 10.298 -0.445 1.00 52.30 C ATOM 214 O PRO A 14 5.881 9.812 -0.450 1.00 44.13 O ATOM 215 CB PRO A 14 8.565 8.398 -0.974 1.00 2.51 C ATOM 216 CG PRO A 14 9.777 8.652 -0.146 1.00 45.30 C ATOM 217 CD PRO A 14 10.431 9.873 -0.732 1.00 50.21 C ATOM 0 HA PRO A 14 7.624 9.813 -2.387 1.00 72.30 H new ATOM 0 HB2 PRO A 14 7.799 7.873 -0.404 1.00 2.51 H new ATOM 0 HB3 PRO A 14 8.799 7.778 -1.839 1.00 2.51 H new ATOM 0 HG2 PRO A 14 9.509 8.816 0.898 1.00 45.30 H new ATOM 0 HG3 PRO A 14 10.453 7.797 -0.171 1.00 45.30 H new ATOM 0 HD2 PRO A 14 10.924 10.472 0.034 1.00 50.21 H new ATOM 0 HD3 PRO A 14 11.191 9.608 -1.467 1.00 50.21 H new ATOM 225 N CYS A 15 7.374 11.281 0.374 1.00 75.32 N ATOM 226 CA CYS A 15 6.441 11.857 1.335 1.00 61.00 C ATOM 227 C CYS A 15 6.552 13.379 1.355 1.00 22.24 C ATOM 228 O CYS A 15 6.642 13.992 2.419 1.00 21.13 O ATOM 229 CB CYS A 15 6.706 11.296 2.734 1.00 45.44 C ATOM 230 SG CYS A 15 6.229 9.550 2.938 1.00 51.33 S ATOM 0 H CYS A 15 8.306 11.695 0.391 1.00 75.32 H new ATOM 0 HA CYS A 15 5.430 11.588 1.029 1.00 61.00 H new ATOM 0 HB2 CYS A 15 7.767 11.400 2.961 1.00 45.44 H new ATOM 0 HB3 CYS A 15 6.164 11.897 3.464 1.00 45.44 H new ATOM 235 N LYS A 16 6.545 13.983 0.172 1.00 62.20 N ATOM 236 CA LYS A 16 6.643 15.433 0.052 1.00 65.42 C ATOM 237 C LYS A 16 5.269 16.083 0.170 1.00 74.35 C ATOM 238 O LYS A 16 5.112 17.109 0.831 1.00 54.21 O ATOM 239 CB LYS A 16 7.286 15.812 -1.284 1.00 70.24 C ATOM 240 CG LYS A 16 8.767 16.132 -1.178 1.00 71.10 C ATOM 241 CD LYS A 16 9.181 17.196 -2.180 1.00 53.43 C ATOM 242 CE LYS A 16 10.582 17.716 -1.895 1.00 74.22 C ATOM 243 NZ LYS A 16 11.275 18.152 -3.139 1.00 10.53 N ATOM 0 H LYS A 16 6.472 13.491 -0.718 1.00 62.20 H new ATOM 0 HA LYS A 16 7.269 15.799 0.866 1.00 65.42 H new ATOM 0 HB2 LYS A 16 7.150 14.992 -1.989 1.00 70.24 H new ATOM 0 HB3 LYS A 16 6.765 16.676 -1.696 1.00 70.24 H new ATOM 0 HG2 LYS A 16 8.995 16.474 -0.168 1.00 71.10 H new ATOM 0 HG3 LYS A 16 9.349 15.226 -1.347 1.00 71.10 H new ATOM 0 HD2 LYS A 16 9.143 16.782 -3.188 1.00 53.43 H new ATOM 0 HD3 LYS A 16 8.471 18.023 -2.148 1.00 53.43 H new ATOM 0 HE2 LYS A 16 10.524 18.553 -1.199 1.00 74.22 H new ATOM 0 HE3 LYS A 16 11.167 16.936 -1.408 1.00 74.22 H new ATOM 0 HZ1 LYS A 16 12.226 18.500 -2.903 1.00 10.53 H new ATOM 0 HZ2 LYS A 16 11.353 17.347 -3.793 1.00 10.53 H new ATOM 0 HZ3 LYS A 16 10.730 18.914 -3.591 1.00 10.53 H new ATOM 257 N ASP A 17 4.276 15.478 -0.474 1.00 44.14 N ATOM 258 CA ASP A 17 2.914 15.997 -0.440 1.00 10.14 C ATOM 259 C ASP A 17 2.355 15.962 0.979 1.00 22.25 C ATOM 260 O ASP A 17 1.361 16.621 1.282 1.00 31.30 O ATOM 261 CB ASP A 17 2.014 15.189 -1.376 1.00 13.23 C ATOM 262 CG ASP A 17 0.577 15.673 -1.358 1.00 2.32 C ATOM 263 OD1 ASP A 17 0.243 16.568 -2.162 1.00 71.22 O ATOM 264 OD2 ASP A 17 -0.213 15.158 -0.539 1.00 3.34 O ATOM 0 H ASP A 17 4.389 14.628 -1.026 1.00 44.14 H new ATOM 0 HA ASP A 17 2.938 17.033 -0.777 1.00 10.14 H new ATOM 0 HB2 ASP A 17 2.403 15.251 -2.392 1.00 13.23 H new ATOM 0 HB3 ASP A 17 2.044 14.138 -1.087 1.00 13.23 H new ATOM 269 N ALA A 18 3.001 15.188 1.845 1.00 21.43 N ATOM 270 CA ALA A 18 2.569 15.067 3.232 1.00 4.13 C ATOM 271 C ALA A 18 3.324 16.043 4.129 1.00 71.02 C ATOM 272 O ALA A 18 2.843 16.419 5.197 1.00 71.31 O ATOM 273 CB ALA A 18 2.762 13.640 3.723 1.00 72.22 C ATOM 0 H ALA A 18 3.826 14.635 1.610 1.00 21.43 H new ATOM 0 HA ALA A 18 1.509 15.315 3.279 1.00 4.13 H new ATOM 0 HB1 ALA A 18 2.435 13.565 4.760 1.00 72.22 H new ATOM 0 HB2 ALA A 18 2.173 12.960 3.107 1.00 72.22 H new ATOM 0 HB3 ALA A 18 3.816 13.371 3.654 1.00 72.22 H new ATOM 279 N GLY A 19 4.510 16.450 3.687 1.00 63.41 N ATOM 280 CA GLY A 19 5.312 17.378 4.462 1.00 24.44 C ATOM 281 C GLY A 19 5.777 16.784 5.777 1.00 21.23 C ATOM 282 O GLY A 19 6.088 17.512 6.719 1.00 14.14 O ATOM 0 H GLY A 19 4.930 16.153 2.806 1.00 63.41 H new ATOM 0 HA2 GLY A 19 6.180 17.680 3.876 1.00 24.44 H new ATOM 0 HA3 GLY A 19 4.731 18.279 4.659 1.00 24.44 H new ATOM 286 N MET A 20 5.824 15.457 5.842 1.00 15.22 N ATOM 287 CA MET A 20 6.253 14.766 7.052 1.00 3.23 C ATOM 288 C MET A 20 7.589 15.314 7.546 1.00 73.11 C ATOM 289 O MET A 20 8.258 16.071 6.843 1.00 54.14 O ATOM 290 CB MET A 20 6.370 13.263 6.793 1.00 71.01 C ATOM 291 CG MET A 20 7.398 12.907 5.731 1.00 10.51 C ATOM 292 SD MET A 20 9.033 12.596 6.424 1.00 30.53 S ATOM 293 CE MET A 20 9.570 11.215 5.417 1.00 31.14 C ATOM 0 H MET A 20 5.570 14.839 5.071 1.00 15.22 H new ATOM 0 HA MET A 20 5.502 14.937 7.823 1.00 3.23 H new ATOM 0 HB2 MET A 20 6.633 12.762 7.724 1.00 71.01 H new ATOM 0 HB3 MET A 20 5.397 12.878 6.488 1.00 71.01 H new ATOM 0 HG2 MET A 20 7.063 12.023 5.189 1.00 10.51 H new ATOM 0 HG3 MET A 20 7.463 13.719 5.007 1.00 10.51 H new ATOM 0 HE1 MET A 20 10.633 11.315 5.200 1.00 31.14 H new ATOM 0 HE2 MET A 20 9.395 10.283 5.955 1.00 31.14 H new ATOM 0 HE3 MET A 20 9.008 11.206 4.483 1.00 31.14 H new ATOM 303 N ARG A 21 7.970 14.926 8.759 1.00 42.44 N ATOM 304 CA ARG A 21 9.225 15.380 9.346 1.00 10.21 C ATOM 305 C ARG A 21 10.064 14.196 9.818 1.00 42.25 C ATOM 306 O ARG A 21 11.289 14.200 9.691 1.00 11.53 O ATOM 307 CB ARG A 21 8.952 16.324 10.518 1.00 12.34 C ATOM 308 CG ARG A 21 10.157 17.157 10.923 1.00 1.04 C ATOM 309 CD ARG A 21 9.737 18.460 11.586 1.00 60.22 C ATOM 310 NE ARG A 21 9.189 19.411 10.623 1.00 41.50 N ATOM 311 CZ ARG A 21 8.657 20.580 10.965 1.00 24.35 C ATOM 312 NH1 ARG A 21 8.603 20.939 12.241 1.00 71.44 N ATOM 313 NH2 ARG A 21 8.179 21.392 10.031 1.00 25.23 N ATOM 0 H ARG A 21 7.428 14.299 9.354 1.00 42.44 H new ATOM 0 HA ARG A 21 9.783 15.916 8.578 1.00 10.21 H new ATOM 0 HB2 ARG A 21 8.132 16.992 10.252 1.00 12.34 H new ATOM 0 HB3 ARG A 21 8.621 15.738 11.376 1.00 12.34 H new ATOM 0 HG2 ARG A 21 10.783 16.584 11.608 1.00 1.04 H new ATOM 0 HG3 ARG A 21 10.763 17.374 10.043 1.00 1.04 H new ATOM 0 HD2 ARG A 21 8.992 18.252 12.355 1.00 60.22 H new ATOM 0 HD3 ARG A 21 10.596 18.906 12.087 1.00 60.22 H new ATOM 0 HE ARG A 21 9.216 19.165 9.634 1.00 41.50 H new ATOM 0 HH11 ARG A 21 8.970 20.317 12.962 1.00 71.44 H new ATOM 0 HH12 ARG A 21 8.194 21.837 12.501 1.00 71.44 H new ATOM 0 HH21 ARG A 21 8.219 21.119 9.049 1.00 25.23 H new ATOM 0 HH22 ARG A 21 7.771 22.289 10.295 1.00 25.23 H new ATOM 327 N PHE A 22 9.397 13.184 10.362 1.00 71.04 N ATOM 328 CA PHE A 22 10.081 11.994 10.853 1.00 30.25 C ATOM 329 C PHE A 22 9.685 10.764 10.041 1.00 10.23 C ATOM 330 O PHE A 22 9.048 10.877 8.995 1.00 60.42 O ATOM 331 CB PHE A 22 9.758 11.768 12.332 1.00 53.21 C ATOM 332 CG PHE A 22 10.001 12.977 13.190 1.00 64.40 C ATOM 333 CD1 PHE A 22 9.004 13.918 13.383 1.00 54.54 C ATOM 334 CD2 PHE A 22 11.228 13.170 13.804 1.00 0.44 C ATOM 335 CE1 PHE A 22 9.226 15.032 14.171 1.00 34.30 C ATOM 336 CE2 PHE A 22 11.456 14.282 14.594 1.00 32.54 C ATOM 337 CZ PHE A 22 10.453 15.213 14.779 1.00 73.23 C ATOM 0 H PHE A 22 8.383 13.164 10.474 1.00 71.04 H new ATOM 0 HA PHE A 22 11.154 12.151 10.742 1.00 30.25 H new ATOM 0 HB2 PHE A 22 8.714 11.469 12.426 1.00 53.21 H new ATOM 0 HB3 PHE A 22 10.361 10.940 12.705 1.00 53.21 H new ATOM 0 HD1 PHE A 22 8.042 13.780 12.913 1.00 54.54 H new ATOM 0 HD2 PHE A 22 12.015 12.444 13.664 1.00 0.44 H new ATOM 0 HE1 PHE A 22 8.441 15.760 14.311 1.00 34.30 H new ATOM 0 HE2 PHE A 22 12.417 14.422 15.066 1.00 32.54 H new ATOM 0 HZ PHE A 22 10.628 16.081 15.398 1.00 73.23 H new ATOM 347 N GLY A 23 10.068 9.589 10.532 1.00 2.31 N ATOM 348 CA GLY A 23 9.746 8.355 9.840 1.00 54.31 C ATOM 349 C GLY A 23 10.454 7.154 10.435 1.00 14.42 C ATOM 350 O GLY A 23 11.205 7.283 11.402 1.00 13.02 O ATOM 0 H GLY A 23 10.596 9.470 11.397 1.00 2.31 H new ATOM 0 HA2 GLY A 23 8.669 8.192 9.876 1.00 54.31 H new ATOM 0 HA3 GLY A 23 10.019 8.450 8.789 1.00 54.31 H new ATOM 354 N LYS A 24 10.213 5.982 9.858 1.00 65.00 N ATOM 355 CA LYS A 24 10.833 4.752 10.337 1.00 72.13 C ATOM 356 C LYS A 24 10.924 3.718 9.219 1.00 34.31 C ATOM 357 O LYS A 24 9.947 3.463 8.514 1.00 53.52 O ATOM 358 CB LYS A 24 10.037 4.180 11.512 1.00 70.30 C ATOM 359 CG LYS A 24 10.473 4.721 12.863 1.00 61.34 C ATOM 360 CD LYS A 24 9.970 3.849 14.001 1.00 2.02 C ATOM 361 CE LYS A 24 10.684 2.506 14.032 1.00 55.01 C ATOM 362 NZ LYS A 24 10.693 1.914 15.398 1.00 2.34 N ATOM 0 H LYS A 24 9.593 5.858 9.058 1.00 65.00 H new ATOM 0 HA LYS A 24 11.843 4.989 10.672 1.00 72.13 H new ATOM 0 HB2 LYS A 24 8.980 4.401 11.366 1.00 70.30 H new ATOM 0 HB3 LYS A 24 10.138 3.095 11.515 1.00 70.30 H new ATOM 0 HG2 LYS A 24 11.561 4.777 12.900 1.00 61.34 H new ATOM 0 HG3 LYS A 24 10.097 5.737 12.988 1.00 61.34 H new ATOM 0 HD2 LYS A 24 10.121 4.364 14.950 1.00 2.02 H new ATOM 0 HD3 LYS A 24 8.897 3.689 13.892 1.00 2.02 H new ATOM 0 HE2 LYS A 24 10.195 1.819 13.342 1.00 55.01 H new ATOM 0 HE3 LYS A 24 11.709 2.632 13.684 1.00 55.01 H new ATOM 0 HZ1 LYS A 24 11.189 1.000 15.377 1.00 2.34 H new ATOM 0 HZ2 LYS A 24 11.182 2.558 16.052 1.00 2.34 H new ATOM 0 HZ3 LYS A 24 9.715 1.770 15.720 1.00 2.34 H new ATOM 376 N CYS A 25 12.102 3.123 9.064 1.00 73.02 N ATOM 377 CA CYS A 25 12.320 2.115 8.033 1.00 42.50 C ATOM 378 C CYS A 25 12.170 0.709 8.606 1.00 0.33 C ATOM 379 O CYS A 25 12.919 0.308 9.496 1.00 30.33 O ATOM 380 CB CYS A 25 13.710 2.281 7.416 1.00 63.45 C ATOM 381 SG CYS A 25 14.189 0.930 6.291 1.00 44.24 S ATOM 0 H CYS A 25 12.921 3.321 9.639 1.00 73.02 H new ATOM 0 HA CYS A 25 11.566 2.254 7.258 1.00 42.50 H new ATOM 0 HB2 CYS A 25 13.743 3.224 6.870 1.00 63.45 H new ATOM 0 HB3 CYS A 25 14.446 2.351 8.217 1.00 63.45 H new ATOM 386 N MET A 26 11.197 -0.034 8.089 1.00 0.31 N ATOM 387 CA MET A 26 10.950 -1.396 8.548 1.00 15.53 C ATOM 388 C MET A 26 10.005 -2.126 7.600 1.00 55.15 C ATOM 389 O MET A 26 9.261 -1.500 6.845 1.00 4.33 O ATOM 390 CB MET A 26 10.362 -1.381 9.961 1.00 62.31 C ATOM 391 CG MET A 26 10.457 -2.722 10.672 1.00 52.41 C ATOM 392 SD MET A 26 9.904 -2.639 12.386 1.00 2.12 S ATOM 393 CE MET A 26 11.467 -2.770 13.252 1.00 14.32 C ATOM 0 H MET A 26 10.567 0.284 7.352 1.00 0.31 H new ATOM 0 HA MET A 26 11.902 -1.926 8.563 1.00 15.53 H new ATOM 0 HB2 MET A 26 10.880 -0.627 10.554 1.00 62.31 H new ATOM 0 HB3 MET A 26 9.316 -1.081 9.907 1.00 62.31 H new ATOM 0 HG2 MET A 26 9.857 -3.457 10.136 1.00 52.41 H new ATOM 0 HG3 MET A 26 11.489 -3.072 10.644 1.00 52.41 H new ATOM 0 HE1 MET A 26 11.291 -2.734 14.327 1.00 14.32 H new ATOM 0 HE2 MET A 26 11.948 -3.714 12.994 1.00 14.32 H new ATOM 0 HE3 MET A 26 12.114 -1.942 12.962 1.00 14.32 H new ATOM 403 N ASN A 27 10.039 -3.454 7.643 1.00 42.10 N ATOM 404 CA ASN A 27 9.186 -4.269 6.786 1.00 30.21 C ATOM 405 C ASN A 27 9.416 -3.937 5.315 1.00 40.31 C ATOM 406 O ASN A 27 8.478 -3.914 4.518 1.00 60.23 O ATOM 407 CB ASN A 27 7.714 -4.055 7.145 1.00 61.23 C ATOM 408 CG ASN A 27 6.810 -5.106 6.529 1.00 3.02 C ATOM 409 OD1 ASN A 27 7.235 -6.233 6.274 1.00 35.21 O ATOM 410 ND2 ASN A 27 5.557 -4.740 6.287 1.00 10.13 N ATOM 0 H ASN A 27 10.648 -3.989 8.262 1.00 42.10 H new ATOM 0 HA ASN A 27 9.444 -5.315 6.948 1.00 30.21 H new ATOM 0 HB2 ASN A 27 7.601 -4.073 8.229 1.00 61.23 H new ATOM 0 HB3 ASN A 27 7.400 -3.067 6.808 1.00 61.23 H new ATOM 0 HD21 ASN A 27 4.903 -5.404 5.873 1.00 10.13 H new ATOM 0 HD22 ASN A 27 5.249 -3.795 6.515 1.00 10.13 H new ATOM 417 N LYS A 28 10.671 -3.679 4.961 1.00 33.54 N ATOM 418 CA LYS A 28 11.027 -3.350 3.586 1.00 15.14 C ATOM 419 C LYS A 28 10.237 -2.141 3.095 1.00 74.23 C ATOM 420 O LYS A 28 10.038 -1.963 1.893 1.00 44.03 O ATOM 421 CB LYS A 28 10.769 -4.548 2.670 1.00 74.20 C ATOM 422 CG LYS A 28 11.646 -5.749 2.978 1.00 71.32 C ATOM 423 CD LYS A 28 13.080 -5.522 2.529 1.00 32.12 C ATOM 424 CE LYS A 28 14.049 -6.415 3.288 1.00 23.02 C ATOM 425 NZ LYS A 28 14.030 -6.137 4.751 1.00 5.10 N ATOM 0 H LYS A 28 11.459 -3.692 5.608 1.00 33.54 H new ATOM 0 HA LYS A 28 12.088 -3.104 3.560 1.00 15.14 H new ATOM 0 HB2 LYS A 28 9.723 -4.841 2.755 1.00 74.20 H new ATOM 0 HB3 LYS A 28 10.932 -4.245 1.636 1.00 74.20 H new ATOM 0 HG2 LYS A 28 11.627 -5.950 4.049 1.00 71.32 H new ATOM 0 HG3 LYS A 28 11.244 -6.632 2.481 1.00 71.32 H new ATOM 0 HD2 LYS A 28 13.163 -5.719 1.460 1.00 32.12 H new ATOM 0 HD3 LYS A 28 13.350 -4.477 2.683 1.00 32.12 H new ATOM 0 HE2 LYS A 28 13.792 -7.460 3.114 1.00 23.02 H new ATOM 0 HE3 LYS A 28 15.058 -6.266 2.903 1.00 23.02 H new ATOM 0 HZ1 LYS A 28 14.951 -6.387 5.164 1.00 5.10 H new ATOM 0 HZ2 LYS A 28 13.842 -5.127 4.910 1.00 5.10 H new ATOM 0 HZ3 LYS A 28 13.283 -6.703 5.202 1.00 5.10 H new ATOM 439 N LYS A 29 9.789 -1.312 4.031 1.00 33.14 N ATOM 440 CA LYS A 29 9.023 -0.118 3.694 1.00 32.02 C ATOM 441 C LYS A 29 9.371 1.034 4.631 1.00 11.21 C ATOM 442 O LYS A 29 9.744 0.819 5.785 1.00 60.13 O ATOM 443 CB LYS A 29 7.523 -0.412 3.766 1.00 73.31 C ATOM 444 CG LYS A 29 7.039 -1.373 2.693 1.00 42.50 C ATOM 445 CD LYS A 29 5.526 -1.509 2.708 1.00 70.13 C ATOM 446 CE LYS A 29 5.054 -2.353 3.882 1.00 51.03 C ATOM 447 NZ LYS A 29 4.894 -1.541 5.120 1.00 55.14 N ATOM 0 H LYS A 29 9.943 -1.445 5.030 1.00 33.14 H new ATOM 0 HA LYS A 29 9.282 0.174 2.676 1.00 32.02 H new ATOM 0 HB2 LYS A 29 7.289 -0.828 4.746 1.00 73.31 H new ATOM 0 HB3 LYS A 29 6.973 0.525 3.678 1.00 73.31 H new ATOM 0 HG2 LYS A 29 7.364 -1.020 1.714 1.00 42.50 H new ATOM 0 HG3 LYS A 29 7.495 -2.351 2.847 1.00 42.50 H new ATOM 0 HD2 LYS A 29 5.071 -0.520 2.763 1.00 70.13 H new ATOM 0 HD3 LYS A 29 5.191 -1.962 1.775 1.00 70.13 H new ATOM 0 HE2 LYS A 29 4.104 -2.824 3.632 1.00 51.03 H new ATOM 0 HE3 LYS A 29 5.770 -3.155 4.064 1.00 51.03 H new ATOM 0 HZ1 LYS A 29 5.569 -1.869 5.840 1.00 55.14 H new ATOM 0 HZ2 LYS A 29 5.076 -0.540 4.905 1.00 55.14 H new ATOM 0 HZ3 LYS A 29 3.924 -1.646 5.481 1.00 55.14 H new ATOM 461 N CYS A 30 9.245 2.258 4.129 1.00 63.14 N ATOM 462 CA CYS A 30 9.545 3.445 4.920 1.00 24.23 C ATOM 463 C CYS A 30 8.263 4.158 5.339 1.00 50.13 C ATOM 464 O CYS A 30 7.452 4.543 4.497 1.00 54.14 O ATOM 465 CB CYS A 30 10.438 4.401 4.126 1.00 30.34 C ATOM 466 SG CYS A 30 10.698 6.015 4.929 1.00 13.14 S ATOM 0 H CYS A 30 8.937 2.454 3.177 1.00 63.14 H new ATOM 0 HA CYS A 30 10.073 3.128 5.819 1.00 24.23 H new ATOM 0 HB2 CYS A 30 11.406 3.927 3.965 1.00 30.34 H new ATOM 0 HB3 CYS A 30 9.995 4.563 3.143 1.00 30.34 H new ATOM 471 N ARG A 31 8.088 4.331 6.645 1.00 73.32 N ATOM 472 CA ARG A 31 6.904 4.997 7.175 1.00 22.43 C ATOM 473 C ARG A 31 7.181 6.475 7.430 1.00 53.51 C ATOM 474 O ARG A 31 8.269 6.848 7.869 1.00 1.01 O ATOM 475 CB ARG A 31 6.451 4.321 8.471 1.00 54.21 C ATOM 476 CG ARG A 31 6.510 2.803 8.420 1.00 42.34 C ATOM 477 CD ARG A 31 6.013 2.182 9.715 1.00 14.24 C ATOM 478 NE ARG A 31 4.620 2.527 9.989 1.00 41.35 N ATOM 479 CZ ARG A 31 3.877 1.916 10.904 1.00 24.25 C ATOM 480 NH1 ARG A 31 4.392 0.934 11.632 1.00 74.32 N ATOM 481 NH2 ARG A 31 2.618 2.287 11.095 1.00 73.22 N ATOM 0 H ARG A 31 8.751 4.019 7.355 1.00 73.32 H new ATOM 0 HA ARG A 31 6.109 4.917 6.434 1.00 22.43 H new ATOM 0 HB2 ARG A 31 7.076 4.673 9.292 1.00 54.21 H new ATOM 0 HB3 ARG A 31 5.429 4.629 8.693 1.00 54.21 H new ATOM 0 HG2 ARG A 31 5.906 2.442 7.587 1.00 42.34 H new ATOM 0 HG3 ARG A 31 7.535 2.484 8.232 1.00 42.34 H new ATOM 0 HD2 ARG A 31 6.114 1.098 9.659 1.00 14.24 H new ATOM 0 HD3 ARG A 31 6.639 2.518 10.542 1.00 14.24 H new ATOM 0 HE ARG A 31 4.195 3.279 9.447 1.00 41.35 H new ATOM 0 HH11 ARG A 31 5.360 0.647 11.489 1.00 74.32 H new ATOM 0 HH12 ARG A 31 3.820 0.466 12.335 1.00 74.32 H new ATOM 0 HH21 ARG A 31 2.219 3.043 10.538 1.00 73.22 H new ATOM 0 HH22 ARG A 31 2.049 1.816 11.798 1.00 73.22 H new ATOM 495 N CYS A 32 6.189 7.314 7.151 1.00 54.24 N ATOM 496 CA CYS A 32 6.324 8.752 7.348 1.00 51.32 C ATOM 497 C CYS A 32 5.393 9.240 8.454 1.00 30.54 C ATOM 498 O CYS A 32 4.198 8.941 8.451 1.00 4.25 O ATOM 499 CB CYS A 32 6.021 9.497 6.046 1.00 12.44 C ATOM 500 SG CYS A 32 7.091 9.022 4.651 1.00 74.52 S ATOM 0 H CYS A 32 5.282 7.022 6.787 1.00 54.24 H new ATOM 0 HA CYS A 32 7.352 8.957 7.646 1.00 51.32 H new ATOM 0 HB2 CYS A 32 4.982 9.317 5.770 1.00 12.44 H new ATOM 0 HB3 CYS A 32 6.124 10.568 6.220 1.00 12.44 H new