USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 206 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 5 HIS : no HD1:sc= -8.76! C(o=-22!,f=-20!) USER MOD Set 1.2: A 7 CYS SG : rot -39:sc= -1.78! USER MOD Set 1.3: A 9 CYS SG : rot -131:sc= 1.42! USER MOD Set 1.4: A 11 CYS SG : rot 180:sc= 0.109 USER MOD Set 1.5: A 14 CYS SG : rot -95:sc= -4.67! USER MOD Set 1.6: A 20 CYS SG : rot 146:sc= 0.0513 USER MOD Set 1.7: A 21 GLN : amide:sc= -0.634 X(o=-22,f=-22) USER MOD Set 1.8: A 24 CYS SG : rot 113:sc= -5.51! USER MOD Set 1.9: A 26 CYS SG : rot 153:sc= 2.85! USER MOD Set 1.10: A 30 CYS SG : rot 150:sc= -1.4! USER MOD Set 1.11: A 36 CYS SG : rot 180:sc= -2.2! USER MOD Set 1.12: A 38 CYS SG : rot 180:sc= -1.53 USER MOD Single : A 8 GLN : amide:sc= -1.46! K(o=-1.5!,f=-0.88) USER MOD Single : A 10 GLN : amide:sc= -0.0172 X(o=-0.017,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0124 X(o=-0.012,f=-0.32) USER MOD Single : A 17 ASN : amide:sc= -0.211 K(o=-0.21,f=-3.1!) USER MOD Single : A 19 GLN : amide:sc= -0.487 X(o=-0.49,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 49:sc= -0.0103 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -44:sc= 0.512 USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=0.59) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLY A 4 8.091 4.076 -4.556 1.00 0.00 N ATOM 50 CA GLY A 4 7.808 3.488 -3.216 1.00 0.00 C ATOM 51 C GLY A 4 7.807 4.595 -2.160 1.00 0.00 C ATOM 52 O GLY A 4 8.287 5.686 -2.395 1.00 0.00 O ATOM 0 HA2 GLY A 4 6.843 2.981 -3.227 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.560 2.738 -2.971 1.00 0.00 H new ATOM 56 N HIS A 5 7.280 4.327 -0.995 1.00 0.00 N ATOM 57 CA HIS A 5 7.263 5.375 0.067 1.00 0.00 C ATOM 58 C HIS A 5 7.119 4.719 1.443 1.00 0.00 C ATOM 59 O HIS A 5 8.087 4.297 2.044 1.00 0.00 O ATOM 60 CB HIS A 5 6.054 6.281 -0.241 1.00 0.00 C ATOM 61 CG HIS A 5 4.971 5.513 -0.964 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.802 5.102 -0.337 1.00 0.00 N ATOM 63 CD2 HIS A 5 4.864 5.086 -2.265 1.00 0.00 C ATOM 64 CE1 HIS A 5 3.055 4.459 -1.254 1.00 0.00 C ATOM 65 NE2 HIS A 5 3.655 4.425 -2.443 1.00 0.00 N ATOM 0 H HIS A 5 6.863 3.434 -0.734 1.00 0.00 H new ATOM 0 HA HIS A 5 8.187 5.954 0.081 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.656 6.691 0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.374 7.126 -0.851 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.607 5.241 -3.033 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.088 4.024 -1.051 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.302 4.003 -3.302 1.00 0.00 H new ATOM 73 N GLU A 6 5.921 4.626 1.943 1.00 0.00 N ATOM 74 CA GLU A 6 5.714 3.994 3.275 1.00 0.00 C ATOM 75 C GLU A 6 4.299 3.423 3.356 1.00 0.00 C ATOM 76 O GLU A 6 3.354 4.123 3.661 1.00 0.00 O ATOM 77 CB GLU A 6 5.896 5.126 4.286 1.00 0.00 C ATOM 78 CG GLU A 6 7.087 4.815 5.195 1.00 0.00 C ATOM 79 CD GLU A 6 7.142 5.837 6.333 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.960 7.011 6.055 1.00 0.00 O ATOM 81 OE2 GLU A 6 7.364 5.428 7.460 1.00 0.00 O ATOM 0 H GLU A 6 5.073 4.961 1.486 1.00 0.00 H new ATOM 0 HA GLU A 6 6.407 3.173 3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.060 6.070 3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.991 5.244 4.882 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.995 3.808 5.601 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.013 4.844 4.621 1.00 0.00 H new ATOM 88 N CYS A 7 4.141 2.157 3.083 1.00 0.00 N ATOM 89 CA CYS A 7 2.812 1.553 3.139 1.00 0.00 C ATOM 90 C CYS A 7 2.428 1.317 4.585 1.00 0.00 C ATOM 91 O CYS A 7 2.523 0.227 5.114 1.00 0.00 O ATOM 92 CB CYS A 7 2.927 0.246 2.338 1.00 0.00 C ATOM 93 SG CYS A 7 1.741 -1.000 2.891 1.00 0.00 S ATOM 0 H CYS A 7 4.895 1.521 2.822 1.00 0.00 H new ATOM 0 HA CYS A 7 2.031 2.186 2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.766 0.455 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.938 -0.149 2.434 1.00 0.00 H new ATOM 0 HG CYS A 7 1.633 -0.952 4.186 1.00 0.00 H new ATOM 98 N GLN A 8 1.915 2.325 5.216 1.00 0.00 N ATOM 99 CA GLN A 8 1.426 2.132 6.589 1.00 0.00 C ATOM 100 C GLN A 8 0.027 1.542 6.440 1.00 0.00 C ATOM 101 O GLN A 8 -0.774 1.542 7.355 1.00 0.00 O ATOM 102 CB GLN A 8 1.380 3.528 7.215 1.00 0.00 C ATOM 103 CG GLN A 8 2.338 3.583 8.406 1.00 0.00 C ATOM 104 CD GLN A 8 2.077 2.391 9.328 1.00 0.00 C ATOM 105 OE1 GLN A 8 1.136 2.398 10.098 1.00 0.00 O ATOM 106 NE2 GLN A 8 2.875 1.359 9.283 1.00 0.00 N ATOM 0 H GLN A 8 1.815 3.268 4.840 1.00 0.00 H new ATOM 0 HA GLN A 8 2.038 1.478 7.209 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.658 4.279 6.476 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.366 3.760 7.539 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.370 3.567 8.057 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.201 4.516 8.953 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.665 1.353 8.637 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.709 0.559 9.894 1.00 0.00 H new ATOM 115 N CYS A 9 -0.269 1.052 5.250 1.00 0.00 N ATOM 116 CA CYS A 9 -1.590 0.476 4.967 1.00 0.00 C ATOM 117 C CYS A 9 -2.003 -0.553 6.000 1.00 0.00 C ATOM 118 O CYS A 9 -1.280 -1.470 6.335 1.00 0.00 O ATOM 119 CB CYS A 9 -1.403 -0.166 3.608 1.00 0.00 C ATOM 120 SG CYS A 9 -0.986 1.117 2.390 1.00 0.00 S ATOM 0 H CYS A 9 0.377 1.037 4.461 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.381 1.225 4.991 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.611 -0.913 3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.314 -0.685 3.310 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.744 0.984 1.343 1.00 0.00 H new ATOM 125 N GLN A 10 -3.201 -0.409 6.458 1.00 0.00 N ATOM 126 CA GLN A 10 -3.769 -1.364 7.431 1.00 0.00 C ATOM 127 C GLN A 10 -4.926 -2.067 6.737 1.00 0.00 C ATOM 128 O GLN A 10 -5.796 -2.638 7.363 1.00 0.00 O ATOM 129 CB GLN A 10 -4.263 -0.511 8.601 1.00 0.00 C ATOM 130 CG GLN A 10 -3.177 -0.445 9.678 1.00 0.00 C ATOM 131 CD GLN A 10 -3.015 1.000 10.153 1.00 0.00 C ATOM 132 OE1 GLN A 10 -3.946 1.592 10.664 1.00 0.00 O ATOM 133 NE2 GLN A 10 -1.865 1.598 10.004 1.00 0.00 N ATOM 0 H GLN A 10 -3.828 0.350 6.193 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.062 -2.114 7.785 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.509 0.493 8.255 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.176 -0.937 9.016 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.443 -1.087 10.518 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.233 -0.816 9.280 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.084 1.102 9.575 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.747 2.562 10.316 1.00 0.00 H new ATOM 142 N CYS A 11 -4.935 -2.003 5.427 1.00 0.00 N ATOM 143 CA CYS A 11 -6.009 -2.636 4.639 1.00 0.00 C ATOM 144 C CYS A 11 -6.140 -4.123 4.991 1.00 0.00 C ATOM 145 O CYS A 11 -5.867 -4.543 6.097 1.00 0.00 O ATOM 146 CB CYS A 11 -5.538 -2.462 3.197 1.00 0.00 C ATOM 147 SG CYS A 11 -5.189 -0.715 2.844 1.00 0.00 S ATOM 0 H CYS A 11 -4.224 -1.527 4.872 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.989 -2.197 4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.642 -3.059 3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.302 -2.831 2.512 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.788 -0.593 1.613 1.00 0.00 H new ATOM 152 N GLY A 12 -6.549 -4.923 4.050 1.00 0.00 N ATOM 153 CA GLY A 12 -6.693 -6.381 4.315 1.00 0.00 C ATOM 154 C GLY A 12 -5.559 -7.115 3.609 1.00 0.00 C ATOM 155 O GLY A 12 -5.217 -8.232 3.945 1.00 0.00 O ATOM 0 H GLY A 12 -6.791 -4.630 3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.661 -6.576 5.387 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.658 -6.738 3.955 1.00 0.00 H new ATOM 159 N SER A 13 -4.966 -6.482 2.637 1.00 0.00 N ATOM 160 CA SER A 13 -3.839 -7.124 1.908 1.00 0.00 C ATOM 161 C SER A 13 -2.536 -6.395 2.229 1.00 0.00 C ATOM 162 O SER A 13 -1.487 -6.704 1.699 1.00 0.00 O ATOM 163 CB SER A 13 -4.188 -6.986 0.427 1.00 0.00 C ATOM 164 OG SER A 13 -5.099 -8.014 0.062 1.00 0.00 O ATOM 0 H SER A 13 -5.214 -5.546 2.316 1.00 0.00 H new ATOM 0 HA SER A 13 -3.700 -8.168 2.189 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.629 -6.008 0.235 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.285 -7.053 -0.179 1.00 0.00 H new ATOM 0 HG SER A 13 -5.327 -7.928 -0.887 1.00 0.00 H new ATOM 170 N CYS A 14 -2.602 -5.427 3.098 1.00 0.00 N ATOM 171 CA CYS A 14 -1.396 -4.667 3.472 1.00 0.00 C ATOM 172 C CYS A 14 -0.949 -5.072 4.860 1.00 0.00 C ATOM 173 O CYS A 14 0.222 -5.115 5.183 1.00 0.00 O ATOM 174 CB CYS A 14 -1.871 -3.228 3.465 1.00 0.00 C ATOM 175 SG CYS A 14 -1.621 -2.516 1.825 1.00 0.00 S ATOM 0 H CYS A 14 -3.458 -5.132 3.568 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.550 -4.835 2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.926 -3.181 3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.325 -2.650 4.211 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.483 -1.889 1.793 1.00 0.00 H new ATOM 180 N LYS A 15 -1.898 -5.363 5.672 1.00 0.00 N ATOM 181 CA LYS A 15 -1.607 -5.777 7.075 1.00 0.00 C ATOM 182 C LYS A 15 -0.759 -7.052 7.095 1.00 0.00 C ATOM 183 O LYS A 15 0.155 -7.187 7.885 1.00 0.00 O ATOM 184 CB LYS A 15 -2.976 -6.035 7.706 1.00 0.00 C ATOM 185 CG LYS A 15 -3.170 -5.102 8.903 1.00 0.00 C ATOM 186 CD LYS A 15 -2.881 -5.866 10.198 1.00 0.00 C ATOM 187 CE LYS A 15 -4.110 -5.810 11.108 1.00 0.00 C ATOM 188 NZ LYS A 15 -3.636 -6.310 12.428 1.00 0.00 N ATOM 0 H LYS A 15 -2.889 -5.335 5.432 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.043 -5.017 7.616 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.764 -5.870 6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.051 -7.074 8.026 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.505 -4.242 8.819 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.189 -4.716 8.916 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.629 -6.902 9.973 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.020 -5.431 10.705 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.497 -4.794 11.187 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.918 -6.429 10.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.424 -6.301 13.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.280 -7.282 12.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.872 -5.697 12.777 1.00 0.00 H new ATOM 202 N ASN A 16 -1.056 -7.990 6.237 1.00 0.00 N ATOM 203 CA ASN A 16 -0.265 -9.255 6.215 1.00 0.00 C ATOM 204 C ASN A 16 0.792 -9.205 5.108 1.00 0.00 C ATOM 205 O ASN A 16 1.871 -9.746 5.244 1.00 0.00 O ATOM 206 CB ASN A 16 -1.286 -10.357 5.932 1.00 0.00 C ATOM 207 CG ASN A 16 -1.037 -11.539 6.871 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.096 -11.886 7.143 1.00 0.00 O ATOM 209 ND2 ASN A 16 -2.054 -12.176 7.382 1.00 0.00 N ATOM 0 H ASN A 16 -1.810 -7.936 5.552 1.00 0.00 H new ATOM 0 HA ASN A 16 0.267 -9.422 7.151 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.297 -9.975 6.072 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.208 -10.681 4.894 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.899 -12.965 8.010 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.005 -11.885 7.154 1.00 0.00 H new ATOM 216 N ASN A 17 0.490 -8.563 4.014 1.00 0.00 N ATOM 217 CA ASN A 17 1.480 -8.485 2.902 1.00 0.00 C ATOM 218 C ASN A 17 2.483 -7.358 3.163 1.00 0.00 C ATOM 219 O ASN A 17 2.299 -6.238 2.730 1.00 0.00 O ATOM 220 CB ASN A 17 0.654 -8.186 1.651 1.00 0.00 C ATOM 221 CG ASN A 17 1.286 -8.885 0.444 1.00 0.00 C ATOM 222 OD1 ASN A 17 2.269 -9.586 0.580 1.00 0.00 O ATOM 223 ND2 ASN A 17 0.760 -8.722 -0.740 1.00 0.00 N ATOM 0 H ASN A 17 -0.397 -8.090 3.841 1.00 0.00 H new ATOM 0 HA ASN A 17 2.055 -9.405 2.799 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.371 -8.530 1.788 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.609 -7.110 1.480 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.174 -9.183 -1.550 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.065 -8.134 -0.855 1.00 0.00 H new ATOM 230 N GLU A 18 3.546 -7.648 3.862 1.00 0.00 N ATOM 231 CA GLU A 18 4.561 -6.595 4.144 1.00 0.00 C ATOM 232 C GLU A 18 5.608 -6.568 3.032 1.00 0.00 C ATOM 233 O GLU A 18 6.604 -5.876 3.114 1.00 0.00 O ATOM 234 CB GLU A 18 5.202 -7.006 5.466 1.00 0.00 C ATOM 235 CG GLU A 18 5.759 -8.426 5.349 1.00 0.00 C ATOM 236 CD GLU A 18 7.020 -8.553 6.207 1.00 0.00 C ATOM 237 OE1 GLU A 18 7.452 -7.545 6.742 1.00 0.00 O ATOM 238 OE2 GLU A 18 7.532 -9.655 6.315 1.00 0.00 O ATOM 0 H GLU A 18 3.755 -8.568 4.250 1.00 0.00 H new ATOM 0 HA GLU A 18 4.121 -5.599 4.197 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.001 -6.312 5.725 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.466 -6.959 6.269 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.011 -9.149 5.674 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.990 -8.653 4.308 1.00 0.00 H new ATOM 245 N GLN A 19 5.382 -7.316 1.993 1.00 0.00 N ATOM 246 CA GLN A 19 6.356 -7.340 0.864 1.00 0.00 C ATOM 247 C GLN A 19 6.352 -6.001 0.134 1.00 0.00 C ATOM 248 O GLN A 19 7.150 -5.751 -0.748 1.00 0.00 O ATOM 249 CB GLN A 19 5.873 -8.461 -0.058 1.00 0.00 C ATOM 250 CG GLN A 19 6.936 -9.558 -0.136 1.00 0.00 C ATOM 251 CD GLN A 19 6.429 -10.695 -1.024 1.00 0.00 C ATOM 252 OE1 GLN A 19 7.158 -11.211 -1.847 1.00 0.00 O ATOM 253 NE2 GLN A 19 5.199 -11.111 -0.891 1.00 0.00 N ATOM 0 H GLN A 19 4.564 -7.914 1.873 1.00 0.00 H new ATOM 0 HA GLN A 19 7.377 -7.510 1.205 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.936 -8.875 0.316 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.671 -8.065 -1.053 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.864 -9.153 -0.540 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.160 -9.934 0.862 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.586 -10.678 -0.200 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.851 -11.869 -1.478 1.00 0.00 H new ATOM 262 N CYS A 20 5.454 -5.142 0.500 1.00 0.00 N ATOM 263 CA CYS A 20 5.371 -3.814 -0.150 1.00 0.00 C ATOM 264 C CYS A 20 5.263 -2.718 0.913 1.00 0.00 C ATOM 265 O CYS A 20 4.800 -1.629 0.648 1.00 0.00 O ATOM 266 CB CYS A 20 4.088 -3.878 -0.970 1.00 0.00 C ATOM 267 SG CYS A 20 2.717 -4.389 0.095 1.00 0.00 S ATOM 0 H CYS A 20 4.763 -5.305 1.233 1.00 0.00 H new ATOM 0 HA CYS A 20 6.246 -3.586 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.877 -2.904 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.205 -4.582 -1.794 1.00 0.00 H new ATOM 0 HG CYS A 20 1.625 -3.798 -0.290 1.00 0.00 H new ATOM 272 N GLN A 21 5.672 -3.001 2.121 1.00 0.00 N ATOM 273 CA GLN A 21 5.572 -1.979 3.197 1.00 0.00 C ATOM 274 C GLN A 21 6.629 -0.885 3.025 1.00 0.00 C ATOM 275 O GLN A 21 6.741 0.013 3.836 1.00 0.00 O ATOM 276 CB GLN A 21 5.807 -2.755 4.491 1.00 0.00 C ATOM 277 CG GLN A 21 4.773 -2.330 5.528 1.00 0.00 C ATOM 278 CD GLN A 21 3.889 -3.523 5.892 1.00 0.00 C ATOM 279 OE1 GLN A 21 4.349 -4.476 6.488 1.00 0.00 O ATOM 280 NE2 GLN A 21 2.627 -3.510 5.557 1.00 0.00 N ATOM 0 H GLN A 21 6.070 -3.896 2.407 1.00 0.00 H new ATOM 0 HA GLN A 21 4.608 -1.471 3.185 1.00 0.00 H new ATOM 0 HB2 GLN A 21 5.733 -3.826 4.305 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.813 -2.565 4.865 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.272 -1.950 6.419 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.161 -1.518 5.134 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.240 -2.710 5.056 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.028 -4.300 5.796 1.00 0.00 H new ATOM 289 N LYS A 22 7.396 -0.949 1.980 1.00 0.00 N ATOM 290 CA LYS A 22 8.441 0.094 1.756 1.00 0.00 C ATOM 291 C LYS A 22 8.453 0.534 0.291 1.00 0.00 C ATOM 292 O LYS A 22 9.271 1.329 -0.126 1.00 0.00 O ATOM 293 CB LYS A 22 9.764 -0.578 2.128 1.00 0.00 C ATOM 294 CG LYS A 22 10.124 -0.236 3.576 1.00 0.00 C ATOM 295 CD LYS A 22 11.623 -0.452 3.796 1.00 0.00 C ATOM 296 CE LYS A 22 11.841 -1.724 4.619 1.00 0.00 C ATOM 297 NZ LYS A 22 13.218 -2.174 4.274 1.00 0.00 N ATOM 0 H LYS A 22 7.349 -1.677 1.267 1.00 0.00 H new ATOM 0 HA LYS A 22 8.259 0.989 2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.681 -1.658 2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.555 -0.243 1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.860 0.799 3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.552 -0.861 4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.134 -0.535 2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.053 0.406 4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.747 -1.525 5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.103 -2.486 4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.441 -3.043 4.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.276 -2.363 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.900 -1.431 4.528 1.00 0.00 H new ATOM 311 N SER A 23 7.542 0.026 -0.487 1.00 0.00 N ATOM 312 CA SER A 23 7.479 0.411 -1.926 1.00 0.00 C ATOM 313 C SER A 23 6.094 0.085 -2.487 1.00 0.00 C ATOM 314 O SER A 23 5.959 -0.449 -3.569 1.00 0.00 O ATOM 315 CB SER A 23 8.551 -0.432 -2.615 1.00 0.00 C ATOM 316 OG SER A 23 9.574 0.422 -3.110 1.00 0.00 O ATOM 0 H SER A 23 6.833 -0.644 -0.188 1.00 0.00 H new ATOM 0 HA SER A 23 7.647 1.477 -2.080 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.971 -1.152 -1.913 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.111 -1.003 -3.432 1.00 0.00 H new ATOM 0 HG SER A 23 9.849 1.045 -2.405 1.00 0.00 H new ATOM 322 N CYS A 24 5.065 0.383 -1.744 1.00 0.00 N ATOM 323 CA CYS A 24 3.695 0.074 -2.199 1.00 0.00 C ATOM 324 C CYS A 24 3.236 1.141 -3.201 1.00 0.00 C ATOM 325 O CYS A 24 3.814 2.202 -3.288 1.00 0.00 O ATOM 326 CB CYS A 24 2.909 0.103 -0.882 1.00 0.00 C ATOM 327 SG CYS A 24 2.121 1.698 -0.572 1.00 0.00 S ATOM 0 H CYS A 24 5.123 0.833 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 24 3.576 -0.873 -2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.147 -0.676 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.582 -0.131 -0.057 1.00 0.00 H new ATOM 0 HG CYS A 24 0.829 1.561 -0.621 1.00 0.00 H new ATOM 332 N SER A 25 2.218 0.868 -3.965 1.00 0.00 N ATOM 333 CA SER A 25 1.750 1.878 -4.958 1.00 0.00 C ATOM 334 C SER A 25 0.426 2.486 -4.497 1.00 0.00 C ATOM 335 O SER A 25 -0.540 2.533 -5.233 1.00 0.00 O ATOM 336 CB SER A 25 1.561 1.098 -6.259 1.00 0.00 C ATOM 337 OG SER A 25 2.833 0.735 -6.779 1.00 0.00 O ATOM 0 H SER A 25 1.691 -0.005 -3.947 1.00 0.00 H new ATOM 0 HA SER A 25 2.455 2.701 -5.079 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.962 0.206 -6.078 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.019 1.704 -6.984 1.00 0.00 H new ATOM 0 HG SER A 25 2.715 0.233 -7.612 1.00 0.00 H new ATOM 343 N CYS A 26 0.372 2.943 -3.279 1.00 0.00 N ATOM 344 CA CYS A 26 -0.893 3.539 -2.758 1.00 0.00 C ATOM 345 C CYS A 26 -1.057 4.990 -3.214 1.00 0.00 C ATOM 346 O CYS A 26 -0.319 5.860 -2.796 1.00 0.00 O ATOM 347 CB CYS A 26 -0.756 3.490 -1.239 1.00 0.00 C ATOM 348 SG CYS A 26 -1.285 1.872 -0.643 1.00 0.00 S ATOM 0 H CYS A 26 1.149 2.931 -2.619 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.765 2.996 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.278 3.676 -0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.361 4.274 -0.783 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.670 1.597 0.469 1.00 0.00 H new ATOM 353 N PRO A 27 -2.046 5.208 -4.038 1.00 0.00 N ATOM 354 CA PRO A 27 -2.336 6.575 -4.527 1.00 0.00 C ATOM 355 C PRO A 27 -3.033 7.362 -3.414 1.00 0.00 C ATOM 356 O PRO A 27 -3.158 6.890 -2.302 1.00 0.00 O ATOM 357 CB PRO A 27 -3.278 6.344 -5.704 1.00 0.00 C ATOM 358 CG PRO A 27 -3.928 5.023 -5.430 1.00 0.00 C ATOM 359 CD PRO A 27 -2.973 4.214 -4.587 1.00 0.00 C ATOM 0 HA PRO A 27 -1.450 7.141 -4.815 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.019 7.140 -5.778 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.733 6.327 -6.648 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.875 5.162 -4.909 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.150 4.504 -6.363 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.497 3.678 -3.795 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.449 3.468 -5.184 1.00 0.00 H new ATOM 367 N THR A 28 -3.496 8.549 -3.690 1.00 0.00 N ATOM 368 CA THR A 28 -4.185 9.326 -2.620 1.00 0.00 C ATOM 369 C THR A 28 -5.674 9.021 -2.631 1.00 0.00 C ATOM 370 O THR A 28 -6.514 9.891 -2.512 1.00 0.00 O ATOM 371 CB THR A 28 -3.914 10.798 -2.934 1.00 0.00 C ATOM 372 OG1 THR A 28 -4.486 11.611 -1.918 1.00 0.00 O ATOM 373 CG2 THR A 28 -4.534 11.157 -4.286 1.00 0.00 C ATOM 0 H THR A 28 -3.429 9.011 -4.597 1.00 0.00 H new ATOM 0 HA THR A 28 -3.821 9.069 -1.625 1.00 0.00 H new ATOM 0 HB THR A 28 -2.838 10.968 -2.974 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.388 11.289 -1.711 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.340 12.206 -4.508 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.094 10.534 -5.065 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.610 10.987 -4.250 1.00 0.00 H new ATOM 381 N GLY A 29 -5.988 7.773 -2.741 1.00 0.00 N ATOM 382 CA GLY A 29 -7.402 7.334 -2.729 1.00 0.00 C ATOM 383 C GLY A 29 -7.452 6.005 -1.986 1.00 0.00 C ATOM 384 O GLY A 29 -8.389 5.241 -2.109 1.00 0.00 O ATOM 0 H GLY A 29 -5.309 7.018 -2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.031 8.075 -2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.779 7.221 -3.745 1.00 0.00 H new ATOM 388 N CYS A 30 -6.425 5.719 -1.222 1.00 0.00 N ATOM 389 CA CYS A 30 -6.388 4.429 -0.475 1.00 0.00 C ATOM 390 C CYS A 30 -6.825 4.649 0.972 1.00 0.00 C ATOM 391 O CYS A 30 -6.145 4.272 1.905 1.00 0.00 O ATOM 392 CB CYS A 30 -4.927 4.003 -0.542 1.00 0.00 C ATOM 393 SG CYS A 30 -4.807 2.196 -0.558 1.00 0.00 S ATOM 0 H CYS A 30 -5.615 6.323 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.057 3.676 -0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.461 4.414 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.383 4.404 0.313 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.747 1.837 -1.220 1.00 0.00 H new ATOM 398 N ASN A 31 -7.957 5.260 1.159 1.00 0.00 N ATOM 399 CA ASN A 31 -8.453 5.518 2.542 1.00 0.00 C ATOM 400 C ASN A 31 -9.351 4.370 3.011 1.00 0.00 C ATOM 401 O ASN A 31 -9.803 4.347 4.139 1.00 0.00 O ATOM 402 CB ASN A 31 -9.254 6.814 2.437 1.00 0.00 C ATOM 403 CG ASN A 31 -9.206 7.553 3.776 1.00 0.00 C ATOM 404 OD1 ASN A 31 -9.732 7.080 4.763 1.00 0.00 O ATOM 405 ND2 ASN A 31 -8.592 8.703 3.851 1.00 0.00 N ATOM 0 H ASN A 31 -8.566 5.595 0.412 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.639 5.595 3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.845 7.444 1.647 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.287 6.595 2.167 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.554 9.204 4.739 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.150 9.100 3.022 1.00 0.00 H new ATOM 412 N SER A 32 -9.617 3.419 2.157 1.00 0.00 N ATOM 413 CA SER A 32 -10.490 2.280 2.561 1.00 0.00 C ATOM 414 C SER A 32 -9.864 0.952 2.125 1.00 0.00 C ATOM 415 O SER A 32 -8.891 0.923 1.399 1.00 0.00 O ATOM 416 CB SER A 32 -11.809 2.516 1.828 1.00 0.00 C ATOM 417 OG SER A 32 -12.468 3.640 2.397 1.00 0.00 O ATOM 0 H SER A 32 -9.268 3.381 1.199 1.00 0.00 H new ATOM 0 HA SER A 32 -10.626 2.226 3.641 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.623 2.687 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.443 1.632 1.902 1.00 0.00 H new ATOM 0 HG SER A 32 -13.314 3.795 1.928 1.00 0.00 H new ATOM 423 N ASP A 33 -10.416 -0.147 2.562 1.00 0.00 N ATOM 424 CA ASP A 33 -9.853 -1.471 2.170 1.00 0.00 C ATOM 425 C ASP A 33 -10.396 -1.886 0.801 1.00 0.00 C ATOM 426 O ASP A 33 -10.196 -2.997 0.353 1.00 0.00 O ATOM 427 CB ASP A 33 -10.327 -2.441 3.253 1.00 0.00 C ATOM 428 CG ASP A 33 -9.931 -3.868 2.870 1.00 0.00 C ATOM 429 OD1 ASP A 33 -8.902 -4.027 2.236 1.00 0.00 O ATOM 430 OD2 ASP A 33 -10.666 -4.779 3.218 1.00 0.00 O ATOM 0 H ASP A 33 -11.232 -0.186 3.173 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.766 -1.453 2.090 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.885 -2.175 4.213 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.408 -2.372 3.370 1.00 0.00 H new ATOM 435 N ASP A 34 -11.072 -0.995 0.131 1.00 0.00 N ATOM 436 CA ASP A 34 -11.619 -1.330 -1.214 1.00 0.00 C ATOM 437 C ASP A 34 -11.207 -0.258 -2.209 1.00 0.00 C ATOM 438 O ASP A 34 -11.954 0.145 -3.078 1.00 0.00 O ATOM 439 CB ASP A 34 -13.138 -1.378 -1.042 1.00 0.00 C ATOM 440 CG ASP A 34 -13.761 -2.150 -2.208 1.00 0.00 C ATOM 441 OD1 ASP A 34 -13.012 -2.745 -2.965 1.00 0.00 O ATOM 442 OD2 ASP A 34 -14.975 -2.132 -2.322 1.00 0.00 O ATOM 0 H ASP A 34 -11.270 -0.049 0.457 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.244 -2.280 -1.595 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.392 -1.858 -0.097 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.542 -0.366 -1.005 1.00 0.00 H new ATOM 447 N LYS A 35 -10.000 0.179 -2.080 1.00 0.00 N ATOM 448 CA LYS A 35 -9.448 1.208 -2.994 1.00 0.00 C ATOM 449 C LYS A 35 -7.939 1.133 -2.899 1.00 0.00 C ATOM 450 O LYS A 35 -7.233 2.121 -2.943 1.00 0.00 O ATOM 451 CB LYS A 35 -9.973 2.549 -2.482 1.00 0.00 C ATOM 452 CG LYS A 35 -11.086 3.051 -3.403 1.00 0.00 C ATOM 453 CD LYS A 35 -11.358 4.529 -3.116 1.00 0.00 C ATOM 454 CE LYS A 35 -11.203 5.338 -4.406 1.00 0.00 C ATOM 455 NZ LYS A 35 -11.417 6.755 -3.998 1.00 0.00 N ATOM 0 H LYS A 35 -9.351 -0.140 -1.361 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.737 1.070 -4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.351 2.439 -1.465 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.163 3.277 -2.444 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.797 2.919 -4.446 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.993 2.466 -3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.364 4.653 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.666 4.896 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.215 5.198 -4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.931 5.029 -5.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.327 7.373 -4.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.368 6.859 -3.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.706 7.023 -3.288 1.00 0.00 H new ATOM 469 N CYS A 36 -7.460 -0.057 -2.736 1.00 0.00 N ATOM 470 CA CYS A 36 -5.994 -0.277 -2.595 1.00 0.00 C ATOM 471 C CYS A 36 -5.409 -0.965 -3.833 1.00 0.00 C ATOM 472 O CYS A 36 -5.364 -2.176 -3.905 1.00 0.00 O ATOM 473 CB CYS A 36 -5.877 -1.187 -1.375 1.00 0.00 C ATOM 474 SG CYS A 36 -4.133 -1.466 -0.983 1.00 0.00 S ATOM 0 H CYS A 36 -8.026 -0.905 -2.693 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.445 0.659 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.383 -0.734 -0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.372 -2.138 -1.571 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.041 -2.240 0.058 1.00 0.00 H new ATOM 479 N PRO A 37 -4.957 -0.160 -4.759 1.00 0.00 N ATOM 480 CA PRO A 37 -4.338 -0.691 -5.993 1.00 0.00 C ATOM 481 C PRO A 37 -2.860 -0.993 -5.726 1.00 0.00 C ATOM 482 O PRO A 37 -1.988 -0.621 -6.485 1.00 0.00 O ATOM 483 CB PRO A 37 -4.483 0.459 -6.983 1.00 0.00 C ATOM 484 CG PRO A 37 -4.568 1.702 -6.146 1.00 0.00 C ATOM 485 CD PRO A 37 -4.986 1.304 -4.749 1.00 0.00 C ATOM 0 HA PRO A 37 -4.792 -1.614 -6.355 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.632 0.501 -7.663 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.375 0.338 -7.597 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.605 2.212 -6.124 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.288 2.400 -6.574 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.305 1.709 -4.001 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.981 1.679 -4.511 1.00 0.00 H new ATOM 493 N CYS A 38 -2.578 -1.650 -4.634 1.00 0.00 N ATOM 494 CA CYS A 38 -1.172 -1.967 -4.278 1.00 0.00 C ATOM 495 C CYS A 38 -0.621 -3.066 -5.181 1.00 0.00 C ATOM 496 O CYS A 38 -1.159 -3.358 -6.231 1.00 0.00 O ATOM 497 CB CYS A 38 -1.274 -2.462 -2.839 1.00 0.00 C ATOM 498 SG CYS A 38 0.226 -2.041 -1.919 1.00 0.00 S ATOM 0 H CYS A 38 -3.274 -1.983 -3.967 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.503 -1.114 -4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.142 -2.015 -2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.423 -3.542 -2.829 1.00 0.00 H new ATOM 0 HG CYS A 38 0.119 -2.469 -0.696 1.00 0.00 H new