USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 ASP N :NH3+ 142:sc= 0.0161 (180deg=0) USER MOD Single : A 4 TYR OH : rot -49:sc= -3.62! USER MOD Single : A 9 GLN : amide:sc= -0.0609 X(o=-0.061,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.0111 K(o=-0.011,f=-1.4) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.54 F(o=-2.1,f=-1.5) USER MOD Single : A 13 ASN : amide:sc= -3.09! C(o=-3.1!,f=-4.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -5.55 X(o=-5.6,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.864 -3.219 -5.610 1.00 1.00 N ATOM 2 CA ASP A 1 -6.771 -4.099 -4.416 1.00 1.00 C ATOM 3 C ASP A 1 -7.365 -3.421 -3.184 1.00 1.00 C ATOM 4 O ASP A 1 -7.313 -2.198 -3.052 1.00 1.00 O ATOM 5 CB ASP A 1 -5.300 -4.440 -4.173 1.00 1.00 C ATOM 6 CG ASP A 1 -4.879 -5.719 -4.867 1.00 1.00 C ATOM 7 OD1 ASP A 1 -5.093 -5.827 -6.094 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.335 -6.614 -4.187 1.00 1.00 O ATOM 0 H1 ASP A 1 -6.004 -3.323 -6.186 1.00 1.00 H new ATOM 0 H2 ASP A 1 -7.694 -3.488 -6.175 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.958 -2.229 -5.305 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.342 -5.009 -4.598 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -4.677 -3.618 -4.524 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.125 -4.537 -3.102 1.00 1.00 H new ATOM 15 N PRO A 2 -7.943 -4.210 -2.261 1.00 1.00 N ATOM 16 CA PRO A 2 -8.550 -3.678 -1.036 1.00 1.00 C ATOM 17 C PRO A 2 -7.508 -3.143 -0.062 1.00 1.00 C ATOM 18 O PRO A 2 -7.745 -2.154 0.635 1.00 1.00 O ATOM 19 CB PRO A 2 -9.269 -4.889 -0.441 1.00 1.00 C ATOM 20 CG PRO A 2 -8.526 -6.067 -0.965 1.00 1.00 C ATOM 21 CD PRO A 2 -8.050 -5.679 -2.339 1.00 1.00 C ATOM 0 HA PRO A 2 -9.209 -2.834 -1.239 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.252 -4.863 0.649 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.316 -4.915 -0.743 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.686 -6.318 -0.317 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.169 -6.946 -1.009 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.091 -6.140 -2.577 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -8.754 -5.990 -3.111 1.00 1.00 H new ATOM 29 N CYS A 3 -6.351 -3.797 -0.018 1.00 1.00 N ATOM 30 CA CYS A 3 -5.271 -3.382 0.869 1.00 1.00 C ATOM 31 C CYS A 3 -4.906 -1.925 0.619 1.00 1.00 C ATOM 32 O CYS A 3 -5.002 -1.080 1.514 1.00 1.00 O ATOM 33 CB CYS A 3 -4.047 -4.271 0.655 1.00 1.00 C ATOM 34 SG CYS A 3 -2.789 -4.136 1.965 1.00 1.00 S ATOM 0 H CYS A 3 -6.138 -4.617 -0.587 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.610 -3.484 1.900 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.373 -5.309 0.585 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.589 -4.016 -0.301 1.00 1.00 H new ATOM 39 N TYR A 4 -4.498 -1.629 -0.612 1.00 1.00 N ATOM 40 CA TYR A 4 -4.136 -0.272 -0.976 1.00 1.00 C ATOM 41 C TYR A 4 -5.245 0.686 -0.599 1.00 1.00 C ATOM 42 O TYR A 4 -5.019 1.653 0.113 1.00 1.00 O ATOM 43 CB TYR A 4 -3.873 -0.162 -2.468 1.00 1.00 C ATOM 44 CG TYR A 4 -3.184 1.131 -2.835 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.120 1.609 -2.077 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.607 1.886 -3.920 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.499 2.802 -2.389 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.987 3.078 -4.240 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.936 3.532 -3.471 1.00 1.00 C ATOM 50 OH TYR A 4 -1.326 4.722 -3.789 1.00 1.00 O ATOM 0 H TYR A 4 -4.412 -2.310 -1.367 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.226 -0.014 -0.434 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.258 -1.003 -2.789 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.817 -0.234 -3.007 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.773 1.037 -1.229 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.432 1.537 -4.522 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.676 3.160 -1.788 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.324 3.653 -5.090 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.258 5.280 -2.986 1.00 1.00 H new ATOM 60 N GLU A 5 -6.446 0.394 -1.085 1.00 1.00 N ATOM 61 CA GLU A 5 -7.617 1.223 -0.798 1.00 1.00 C ATOM 62 C GLU A 5 -7.646 1.619 0.674 1.00 1.00 C ATOM 63 O GLU A 5 -7.801 2.794 1.014 1.00 1.00 O ATOM 64 CB GLU A 5 -8.902 0.479 -1.172 1.00 1.00 C ATOM 65 CG GLU A 5 -9.635 1.085 -2.358 1.00 1.00 C ATOM 66 CD GLU A 5 -10.868 0.294 -2.750 1.00 1.00 C ATOM 67 OE1 GLU A 5 -10.712 -0.784 -3.361 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.989 0.754 -2.446 1.00 1.00 O ATOM 0 H GLU A 5 -6.637 -0.411 -1.681 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.551 2.130 -1.399 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.658 -0.559 -1.399 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.569 0.469 -0.310 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.926 2.107 -2.116 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -8.957 1.139 -3.210 1.00 1.00 H new ATOM 75 N VAL A 6 -7.470 0.630 1.543 1.00 1.00 N ATOM 76 CA VAL A 6 -7.447 0.878 2.979 1.00 1.00 C ATOM 77 C VAL A 6 -6.335 1.864 3.307 1.00 1.00 C ATOM 78 O VAL A 6 -6.504 2.772 4.119 1.00 1.00 O ATOM 79 CB VAL A 6 -7.231 -0.421 3.779 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.329 -0.152 5.273 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.235 -1.482 3.355 1.00 1.00 C ATOM 0 H VAL A 6 -7.342 -0.347 1.279 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.415 1.292 3.263 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.229 -0.794 3.566 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.174 -1.081 5.821 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.567 0.572 5.563 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.316 0.247 5.507 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.067 -2.392 3.931 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.247 -1.119 3.537 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.112 -1.696 2.293 1.00 1.00 H new ATOM 91 N CYS A 7 -5.200 1.681 2.641 1.00 1.00 N ATOM 92 CA CYS A 7 -4.047 2.554 2.822 1.00 1.00 C ATOM 93 C CYS A 7 -4.312 3.924 2.197 1.00 1.00 C ATOM 94 O CYS A 7 -3.766 4.937 2.632 1.00 1.00 O ATOM 95 CB CYS A 7 -2.816 1.920 2.169 1.00 1.00 C ATOM 96 SG CYS A 7 -1.455 1.540 3.320 1.00 1.00 S ATOM 0 H CYS A 7 -5.054 0.930 1.966 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.869 2.684 3.889 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.120 1.000 1.670 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.444 2.593 1.397 1.00 1.00 H new ATOM 101 N LEU A 8 -5.156 3.939 1.170 1.00 1.00 N ATOM 102 CA LEU A 8 -5.502 5.167 0.471 1.00 1.00 C ATOM 103 C LEU A 8 -6.333 6.068 1.370 1.00 1.00 C ATOM 104 O LEU A 8 -6.136 7.282 1.405 1.00 1.00 O ATOM 105 CB LEU A 8 -6.272 4.844 -0.812 1.00 1.00 C ATOM 106 CG LEU A 8 -5.400 4.583 -2.040 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.243 4.069 -3.196 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.654 5.846 -2.441 1.00 1.00 C ATOM 0 H LEU A 8 -5.615 3.106 0.803 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.583 5.690 0.206 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.894 3.967 -0.634 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.945 5.673 -1.032 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.667 3.817 -1.785 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.604 3.889 -4.061 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.730 3.138 -2.905 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.000 4.810 -3.452 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.038 5.642 -3.317 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.371 6.633 -2.677 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.018 6.170 -1.617 1.00 1.00 H new ATOM 120 N GLN A 9 -7.260 5.464 2.104 1.00 1.00 N ATOM 121 CA GLN A 9 -8.110 6.211 3.010 1.00 1.00 C ATOM 122 C GLN A 9 -7.433 6.377 4.364 1.00 1.00 C ATOM 123 O GLN A 9 -7.292 7.491 4.869 1.00 1.00 O ATOM 124 CB GLN A 9 -9.471 5.524 3.170 1.00 1.00 C ATOM 125 CG GLN A 9 -9.391 4.112 3.727 1.00 1.00 C ATOM 126 CD GLN A 9 -10.717 3.380 3.653 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.658 3.699 4.380 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.798 2.393 2.769 1.00 1.00 N ATOM 0 H GLN A 9 -7.439 4.460 2.086 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.276 7.200 2.583 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.096 6.128 3.828 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.967 5.493 2.200 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.638 3.550 3.174 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.060 4.153 4.765 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.993 2.163 2.187 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.665 1.865 2.672 1.00 1.00 H new ATOM 137 N GLN A 10 -7.008 5.259 4.945 1.00 1.00 N ATOM 138 CA GLN A 10 -6.334 5.273 6.241 1.00 1.00 C ATOM 139 C GLN A 10 -4.918 5.838 6.153 1.00 1.00 C ATOM 140 O GLN A 10 -4.178 5.831 7.135 1.00 1.00 O ATOM 141 CB GLN A 10 -6.301 3.868 6.843 1.00 1.00 C ATOM 142 CG GLN A 10 -7.681 3.267 7.058 1.00 1.00 C ATOM 143 CD GLN A 10 -7.655 2.065 7.982 1.00 1.00 C ATOM 144 OE1 GLN A 10 -6.616 1.725 8.547 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.803 1.415 8.140 1.00 1.00 N ATOM 0 H GLN A 10 -7.118 4.330 4.539 1.00 1.00 H new ATOM 0 HA GLN A 10 -6.909 5.932 6.891 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.727 3.214 6.187 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.776 3.903 7.798 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.343 4.026 7.474 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.099 2.972 6.096 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.640 1.733 7.652 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.847 0.599 8.750 1.00 1.00 H new ATOM 154 N HIS A 11 -4.545 6.310 4.977 1.00 1.00 N ATOM 155 CA HIS A 11 -3.217 6.858 4.764 1.00 1.00 C ATOM 156 C HIS A 11 -3.120 7.561 3.412 1.00 1.00 C ATOM 157 O HIS A 11 -4.117 7.729 2.711 1.00 1.00 O ATOM 158 CB HIS A 11 -2.190 5.733 4.832 1.00 1.00 C ATOM 159 CG HIS A 11 -1.611 5.528 6.195 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.777 4.517 7.078 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -0.750 6.423 6.795 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -1.021 4.815 8.184 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -0.410 5.969 7.989 1.00 1.00 N flip ATOM 0 H HIS A 11 -5.145 6.325 4.152 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.018 7.593 5.544 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.658 4.805 4.503 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.382 5.948 4.133 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -0.407 7.349 6.358 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.939 4.204 9.071 1.00 1.00 H new ATOM 0 HE2 HIS A 11 0.217 6.431 8.647 1.00 1.00 H new ATOM 172 N GLY A 12 -1.903 7.958 3.051 1.00 1.00 N ATOM 173 CA GLY A 12 -1.673 8.625 1.784 1.00 1.00 C ATOM 174 C GLY A 12 -0.351 8.212 1.170 1.00 1.00 C ATOM 175 O GLY A 12 0.622 8.966 1.205 1.00 1.00 O ATOM 0 H GLY A 12 -1.066 7.828 3.620 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.484 8.389 1.095 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.685 9.705 1.933 1.00 1.00 H new ATOM 179 N ASN A 13 -0.309 7.000 0.626 1.00 1.00 N ATOM 180 CA ASN A 13 0.909 6.470 0.024 1.00 1.00 C ATOM 181 C ASN A 13 0.612 5.672 -1.238 1.00 1.00 C ATOM 182 O ASN A 13 -0.542 5.537 -1.642 1.00 1.00 O ATOM 183 CB ASN A 13 1.623 5.575 1.024 1.00 1.00 C ATOM 184 CG ASN A 13 2.461 6.359 2.016 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.690 7.557 1.842 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.922 5.686 3.063 1.00 1.00 N ATOM 0 H ASN A 13 -1.107 6.365 0.590 1.00 1.00 H new ATOM 0 HA ASN A 13 1.541 7.315 -0.248 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.886 4.982 1.566 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.263 4.875 0.487 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.491 6.161 3.764 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.707 4.694 3.167 1.00 1.00 H new ATOM 193 N VAL A 14 1.667 5.136 -1.846 1.00 1.00 N ATOM 194 CA VAL A 14 1.535 4.341 -3.056 1.00 1.00 C ATOM 195 C VAL A 14 2.454 3.124 -3.020 1.00 1.00 C ATOM 196 O VAL A 14 2.021 2.021 -2.693 1.00 1.00 O ATOM 197 CB VAL A 14 1.827 5.179 -4.313 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.639 4.350 -5.577 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.951 6.424 -4.346 1.00 1.00 C ATOM 0 H VAL A 14 2.626 5.241 -1.516 1.00 1.00 H new ATOM 0 HA VAL A 14 0.502 3.997 -3.102 1.00 1.00 H new ATOM 0 HB VAL A 14 2.869 5.497 -4.272 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.852 4.966 -6.451 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.320 3.499 -5.559 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.611 3.991 -5.627 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.174 7.002 -5.243 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.099 6.130 -4.355 1.00 1.00 H new ATOM 0 HG23 VAL A 14 1.150 7.032 -3.464 1.00 1.00 H new ATOM 209 N LYS A 15 3.722 3.327 -3.358 1.00 1.00 N ATOM 210 CA LYS A 15 4.691 2.241 -3.361 1.00 1.00 C ATOM 211 C LYS A 15 4.992 1.777 -1.942 1.00 1.00 C ATOM 212 O LYS A 15 5.109 0.581 -1.679 1.00 1.00 O ATOM 213 CB LYS A 15 5.982 2.682 -4.055 1.00 1.00 C ATOM 214 CG LYS A 15 5.842 2.838 -5.561 1.00 1.00 C ATOM 215 CD LYS A 15 5.600 4.287 -5.953 1.00 1.00 C ATOM 216 CE LYS A 15 5.348 4.427 -7.445 1.00 1.00 C ATOM 217 NZ LYS A 15 6.615 4.426 -8.226 1.00 1.00 N ATOM 0 H LYS A 15 4.101 4.233 -3.633 1.00 1.00 H new ATOM 0 HA LYS A 15 4.261 1.405 -3.912 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.308 3.631 -3.629 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.765 1.953 -3.845 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.745 2.474 -6.051 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.016 2.222 -5.916 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.745 4.676 -5.401 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.463 4.890 -5.671 1.00 1.00 H new ATOM 0 HE2 LYS A 15 4.712 3.609 -7.784 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.805 5.353 -7.636 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.399 4.523 -9.239 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.211 5.222 -7.921 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.122 3.532 -8.065 1.00 1.00 H new ATOM 231 N GLU A 16 5.118 2.734 -1.029 1.00 1.00 N ATOM 232 CA GLU A 16 5.408 2.419 0.367 1.00 1.00 C ATOM 233 C GLU A 16 4.251 1.657 1.009 1.00 1.00 C ATOM 234 O GLU A 16 4.462 0.629 1.653 1.00 1.00 O ATOM 235 CB GLU A 16 5.720 3.689 1.172 1.00 1.00 C ATOM 236 CG GLU A 16 4.990 4.932 0.689 1.00 1.00 C ATOM 237 CD GLU A 16 5.831 5.772 -0.253 1.00 1.00 C ATOM 238 OE1 GLU A 16 6.933 6.196 0.151 1.00 1.00 O ATOM 239 OE2 GLU A 16 5.385 6.006 -1.397 1.00 1.00 O ATOM 0 H GLU A 16 5.025 3.730 -1.228 1.00 1.00 H new ATOM 0 HA GLU A 16 6.292 1.781 0.380 1.00 1.00 H new ATOM 0 HB2 GLU A 16 5.464 3.515 2.217 1.00 1.00 H new ATOM 0 HB3 GLU A 16 6.793 3.875 1.134 1.00 1.00 H new ATOM 0 HG2 GLU A 16 4.071 4.636 0.184 1.00 1.00 H new ATOM 0 HG3 GLU A 16 4.701 5.536 1.549 1.00 1.00 H new ATOM 246 N CYS A 17 3.027 2.155 0.835 1.00 1.00 N ATOM 247 CA CYS A 17 1.862 1.502 1.402 1.00 1.00 C ATOM 248 C CYS A 17 1.595 0.174 0.699 1.00 1.00 C ATOM 249 O CYS A 17 1.251 -0.819 1.340 1.00 1.00 O ATOM 250 CB CYS A 17 0.648 2.417 1.287 1.00 1.00 C ATOM 251 SG CYS A 17 -0.051 2.943 2.890 1.00 1.00 S ATOM 0 H CYS A 17 2.824 3.004 0.308 1.00 1.00 H new ATOM 0 HA CYS A 17 2.053 1.297 2.455 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.928 3.303 0.718 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.126 1.904 0.717 1.00 1.00 H new ATOM 256 N GLU A 18 1.763 0.159 -0.622 1.00 1.00 N ATOM 257 CA GLU A 18 1.547 -1.046 -1.405 1.00 1.00 C ATOM 258 C GLU A 18 2.474 -2.161 -0.938 1.00 1.00 C ATOM 259 O GLU A 18 2.027 -3.255 -0.594 1.00 1.00 O ATOM 260 CB GLU A 18 1.791 -0.750 -2.881 1.00 1.00 C ATOM 261 CG GLU A 18 0.592 -0.142 -3.587 1.00 1.00 C ATOM 262 CD GLU A 18 -0.092 -1.118 -4.525 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.309 -2.279 -4.119 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.411 -0.720 -5.666 1.00 1.00 O ATOM 0 H GLU A 18 2.048 0.971 -1.169 1.00 1.00 H new ATOM 0 HA GLU A 18 0.516 -1.373 -1.267 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.638 -0.070 -2.971 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.069 -1.675 -3.387 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.126 0.204 -2.843 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.913 0.733 -4.151 1.00 1.00 H new ATOM 271 N GLU A 19 3.770 -1.870 -0.931 1.00 1.00 N ATOM 272 CA GLU A 19 4.771 -2.843 -0.506 1.00 1.00 C ATOM 273 C GLU A 19 4.628 -3.155 0.981 1.00 1.00 C ATOM 274 O GLU A 19 4.908 -4.271 1.420 1.00 1.00 O ATOM 275 CB GLU A 19 6.178 -2.316 -0.793 1.00 1.00 C ATOM 276 CG GLU A 19 6.578 -2.416 -2.256 1.00 1.00 C ATOM 277 CD GLU A 19 8.049 -2.739 -2.439 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.882 -1.821 -2.296 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.367 -3.913 -2.725 1.00 1.00 O ATOM 0 H GLU A 19 4.153 -0.968 -1.215 1.00 1.00 H new ATOM 0 HA GLU A 19 4.611 -3.762 -1.070 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.238 -1.274 -0.479 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.895 -2.872 -0.190 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.978 -3.186 -2.741 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.352 -1.474 -2.756 1.00 1.00 H new ATOM 286 N ALA A 20 4.192 -2.163 1.749 1.00 1.00 N ATOM 287 CA ALA A 20 4.009 -2.333 3.188 1.00 1.00 C ATOM 288 C ALA A 20 2.722 -3.084 3.505 1.00 1.00 C ATOM 289 O ALA A 20 2.434 -3.362 4.668 1.00 1.00 O ATOM 290 CB ALA A 20 4.020 -0.981 3.883 1.00 1.00 C ATOM 0 H ALA A 20 3.959 -1.233 1.401 1.00 1.00 H new ATOM 0 HA ALA A 20 4.840 -2.931 3.561 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.883 -1.122 4.955 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.974 -0.486 3.701 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.211 -0.364 3.492 1.00 1.00 H new ATOM 296 N CYS A 21 1.950 -3.425 2.476 1.00 1.00 N ATOM 297 CA CYS A 21 0.705 -4.158 2.676 1.00 1.00 C ATOM 298 C CYS A 21 0.946 -5.359 3.581 1.00 1.00 C ATOM 299 O CYS A 21 0.182 -5.620 4.510 1.00 1.00 O ATOM 300 CB CYS A 21 0.138 -4.620 1.334 1.00 1.00 C ATOM 301 SG CYS A 21 -1.422 -5.552 1.470 1.00 1.00 S ATOM 0 H CYS A 21 2.163 -3.207 1.503 1.00 1.00 H new ATOM 0 HA CYS A 21 -0.018 -3.494 3.151 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -0.026 -3.748 0.701 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.879 -5.243 0.833 1.00 1.00 H new ATOM 306 N LYS A 22 2.019 -6.082 3.293 1.00 1.00 N ATOM 307 CA LYS A 22 2.388 -7.253 4.056 1.00 1.00 C ATOM 308 C LYS A 22 3.814 -7.127 4.596 1.00 1.00 C ATOM 309 O LYS A 22 4.556 -8.108 4.621 1.00 1.00 O ATOM 310 CB LYS A 22 2.275 -8.493 3.173 1.00 1.00 C ATOM 311 CG LYS A 22 2.421 -8.212 1.685 1.00 1.00 C ATOM 312 CD LYS A 22 2.395 -9.496 0.870 1.00 1.00 C ATOM 313 CE LYS A 22 1.031 -9.730 0.240 1.00 1.00 C ATOM 314 NZ LYS A 22 1.022 -9.388 -1.210 1.00 1.00 N ATOM 0 H LYS A 22 2.654 -5.869 2.524 1.00 1.00 H new ATOM 0 HA LYS A 22 1.709 -7.343 4.904 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.039 -9.210 3.473 1.00 1.00 H new ATOM 0 HB3 LYS A 22 1.308 -8.965 3.350 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.615 -7.555 1.357 1.00 1.00 H new ATOM 0 HG3 LYS A 22 3.357 -7.684 1.504 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.154 -9.448 0.089 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.650 -10.340 1.511 1.00 1.00 H new ATOM 0 HE2 LYS A 22 0.746 -10.774 0.368 1.00 1.00 H new ATOM 0 HE3 LYS A 22 0.284 -9.130 0.759 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 0.074 -9.561 -1.602 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 1.269 -8.385 -1.332 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 1.717 -9.978 -1.710 1.00 1.00 H new ATOM 328 N HIS A 23 4.188 -5.909 5.021 1.00 1.00 N ATOM 329 CA HIS A 23 5.519 -5.628 5.562 1.00 1.00 C ATOM 330 C HIS A 23 6.289 -6.905 5.913 1.00 1.00 C ATOM 331 O HIS A 23 6.074 -7.494 6.973 1.00 1.00 O ATOM 332 CB HIS A 23 5.408 -4.744 6.808 1.00 1.00 C ATOM 333 CG HIS A 23 4.100 -4.029 6.960 1.00 1.00 C ATOM 334 ND1 HIS A 23 2.911 -4.675 7.228 1.00 1.00 N ATOM 335 CD2 HIS A 23 3.803 -2.710 6.894 1.00 1.00 C ATOM 336 CE1 HIS A 23 1.940 -3.784 7.321 1.00 1.00 C ATOM 337 NE2 HIS A 23 2.454 -2.585 7.123 1.00 1.00 N ATOM 0 H HIS A 23 3.574 -5.095 4.997 1.00 1.00 H new ATOM 0 HA HIS A 23 6.074 -5.108 4.782 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.572 -5.363 7.690 1.00 1.00 H new ATOM 0 HB3 HIS A 23 6.209 -4.005 6.784 1.00 1.00 H new ATOM 0 HD2 HIS A 23 4.497 -1.906 6.698 1.00 1.00 H new ATOM 0 HE1 HIS A 23 0.902 -4.000 7.525 1.00 1.00 H new ATOM 0 HE2 HIS A 23 1.934 -1.708 7.138 1.00 1.00 H new ATOM 346 N PRO A 24 7.200 -7.348 5.029 1.00 1.00 N ATOM 347 CA PRO A 24 7.993 -8.554 5.255 1.00 1.00 C ATOM 348 C PRO A 24 9.114 -8.326 6.257 1.00 1.00 C ATOM 349 O PRO A 24 10.245 -8.012 5.887 1.00 1.00 O ATOM 350 CB PRO A 24 8.568 -8.865 3.881 1.00 1.00 C ATOM 351 CG PRO A 24 8.659 -7.542 3.203 1.00 1.00 C ATOM 352 CD PRO A 24 7.524 -6.709 3.741 1.00 1.00 C ATOM 0 HA PRO A 24 7.393 -9.362 5.673 1.00 1.00 H new ATOM 0 HB2 PRO A 24 9.547 -9.339 3.959 1.00 1.00 H new ATOM 0 HB3 PRO A 24 7.925 -9.550 3.328 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.619 -7.067 3.405 1.00 1.00 H new ATOM 0 HG3 PRO A 24 8.580 -7.654 2.122 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.819 -5.668 3.874 1.00 1.00 H new ATOM 0 HD3 PRO A 24 6.669 -6.714 3.065 1.00 1.00 H new ATOM 360 N VAL A 25 8.784 -8.486 7.526 1.00 1.00 N ATOM 361 CA VAL A 25 9.743 -8.302 8.608 1.00 1.00 C ATOM 362 C VAL A 25 11.021 -9.101 8.358 1.00 1.00 C ATOM 363 O VAL A 25 12.115 -8.668 8.718 1.00 1.00 O ATOM 364 CB VAL A 25 9.144 -8.718 9.965 1.00 1.00 C ATOM 365 CG1 VAL A 25 8.786 -10.197 9.965 1.00 1.00 C ATOM 366 CG2 VAL A 25 10.104 -8.392 11.100 1.00 1.00 C ATOM 0 H VAL A 25 7.848 -8.746 7.838 1.00 1.00 H new ATOM 0 HA VAL A 25 9.986 -7.240 8.637 1.00 1.00 H new ATOM 0 HB VAL A 25 8.228 -8.149 10.123 1.00 1.00 H new ATOM 0 HG11 VAL A 25 8.365 -10.469 10.933 1.00 1.00 H new ATOM 0 HG12 VAL A 25 8.054 -10.394 9.182 1.00 1.00 H new ATOM 0 HG13 VAL A 25 9.683 -10.788 9.780 1.00 1.00 H new ATOM 0 HG21 VAL A 25 9.661 -8.694 12.049 1.00 1.00 H new ATOM 0 HG22 VAL A 25 11.041 -8.929 10.950 1.00 1.00 H new ATOM 0 HG23 VAL A 25 10.299 -7.320 11.115 1.00 1.00 H new ATOM 376 N GLU A 26 10.873 -10.268 7.740 1.00 1.00 N ATOM 377 CA GLU A 26 12.014 -11.126 7.442 1.00 1.00 C ATOM 378 C GLU A 26 11.844 -11.810 6.089 1.00 1.00 C ATOM 379 O GLU A 26 10.930 -12.653 5.965 1.00 1.00 O ATOM 380 CB GLU A 26 12.187 -12.178 8.540 1.00 1.00 C ATOM 381 CG GLU A 26 13.640 -12.518 8.831 1.00 1.00 C ATOM 382 CD GLU A 26 13.927 -14.002 8.712 1.00 1.00 C ATOM 383 OE1 GLU A 26 13.742 -14.726 9.712 1.00 1.00 O ATOM 384 OE2 GLU A 26 14.338 -14.441 7.616 1.00 1.00 O ATOM 385 OXT GLU A 26 12.623 -11.496 5.166 1.00 1.00 O ATOM 0 H GLU A 26 9.974 -10.641 7.436 1.00 1.00 H new ATOM 0 HA GLU A 26 12.906 -10.501 7.402 1.00 1.00 H new ATOM 0 HB2 GLU A 26 11.716 -11.818 9.455 1.00 1.00 H new ATOM 0 HB3 GLU A 26 11.661 -13.087 8.247 1.00 1.00 H new ATOM 0 HG2 GLU A 26 14.282 -11.971 8.141 1.00 1.00 H new ATOM 0 HG3 GLU A 26 13.893 -12.182 9.837 1.00 1.00 H new TER 392 GLU A 26