USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 16 GLN : amide:sc= -0.641 X(o=-0.51,f=-0.19) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 151:sc= 0.13 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -172:sc= -0.686 (180deg=-0.873) USER MOD Single : A 2 SER OG : rot 130:sc= 0.714 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 112:sc= 0.316 USER MOD Single : A 13 GLN : amide:sc= -0.67 K(o=-0.67,f=-0.14) USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= -0.0522 (180deg=-0.434) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.907 0.630 -0.832 1.00 1.00 N ATOM 2 CA VAL A 1 1.849 0.398 -1.973 1.00 1.00 C ATOM 3 C VAL A 1 3.300 0.550 -1.490 1.00 1.00 C ATOM 4 O VAL A 1 3.580 1.272 -0.545 1.00 1.00 O ATOM 5 CB VAL A 1 1.580 1.411 -3.101 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.109 1.340 -3.522 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.908 2.831 -2.626 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.062 0.394 -1.128 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.180 0.028 -0.029 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.948 1.629 -0.545 1.00 1.00 H new ATOM 0 HA VAL A 1 1.693 -0.612 -2.353 1.00 1.00 H new ATOM 0 HB VAL A 1 2.214 1.165 -3.953 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.076 2.059 -4.320 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.119 0.335 -3.878 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.526 1.575 -2.668 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.714 3.538 -3.432 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.285 3.080 -1.767 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.959 2.886 -2.341 1.00 1.00 H new ATOM 19 N SER A 2 4.223 -0.113 -2.138 1.00 1.00 N ATOM 20 CA SER A 2 5.657 -0.011 -1.733 1.00 1.00 C ATOM 21 C SER A 2 6.250 1.294 -2.252 1.00 1.00 C ATOM 22 O SER A 2 5.871 1.790 -3.299 1.00 1.00 O ATOM 23 CB SER A 2 6.452 -1.189 -2.320 1.00 1.00 C ATOM 24 OG SER A 2 7.829 -0.821 -2.465 1.00 1.00 O ATOM 0 H SER A 2 4.044 -0.724 -2.935 1.00 1.00 H new ATOM 0 HA SER A 2 5.716 -0.035 -0.645 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.365 -2.059 -1.669 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.038 -1.473 -3.288 1.00 1.00 H new ATOM 0 HG SER A 2 8.396 -1.511 -2.062 1.00 1.00 H new ATOM 30 N CYS A 3 7.204 1.830 -1.538 1.00 1.00 N ATOM 31 CA CYS A 3 7.866 3.079 -1.979 1.00 1.00 C ATOM 32 C CYS A 3 9.329 2.762 -2.316 1.00 1.00 C ATOM 33 O CYS A 3 10.204 3.604 -2.206 1.00 1.00 O ATOM 34 CB CYS A 3 7.780 4.135 -0.870 1.00 1.00 C ATOM 35 SG CYS A 3 6.185 3.987 -0.019 1.00 1.00 S ATOM 0 H CYS A 3 7.552 1.447 -0.659 1.00 1.00 H new ATOM 0 HA CYS A 3 7.369 3.478 -2.863 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.597 4.001 -0.161 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.887 5.133 -1.294 1.00 1.00 H new ATOM 40 N GLU A 4 9.583 1.541 -2.737 1.00 1.00 N ATOM 41 CA GLU A 4 10.966 1.125 -3.099 1.00 1.00 C ATOM 42 C GLU A 4 10.913 0.280 -4.376 1.00 1.00 C ATOM 43 O GLU A 4 11.499 0.631 -5.385 1.00 1.00 O ATOM 44 CB GLU A 4 11.578 0.301 -1.959 1.00 1.00 C ATOM 45 CG GLU A 4 11.805 1.193 -0.733 1.00 1.00 C ATOM 46 CD GLU A 4 10.807 0.823 0.363 1.00 1.00 C ATOM 47 OE1 GLU A 4 11.103 -0.073 1.128 1.00 1.00 O ATOM 48 OE2 GLU A 4 9.760 1.449 0.424 1.00 1.00 O ATOM 0 H GLU A 4 8.877 0.812 -2.844 1.00 1.00 H new ATOM 0 HA GLU A 4 11.582 2.008 -3.266 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.916 -0.526 -1.700 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.523 -0.136 -2.281 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.824 1.072 -0.366 1.00 1.00 H new ATOM 0 HG3 GLU A 4 11.687 2.241 -1.007 1.00 1.00 H new ATOM 55 N ASP A 5 10.202 -0.818 -4.337 1.00 1.00 N ATOM 56 CA ASP A 5 10.088 -1.694 -5.543 1.00 1.00 C ATOM 57 C ASP A 5 9.198 -1.010 -6.591 1.00 1.00 C ATOM 58 O ASP A 5 9.438 -1.124 -7.779 1.00 1.00 O ATOM 59 CB ASP A 5 9.468 -3.038 -5.143 1.00 1.00 C ATOM 60 CG ASP A 5 9.705 -4.066 -6.254 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.796 -4.610 -6.311 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.790 -4.291 -7.030 1.00 1.00 O ATOM 0 H ASP A 5 9.693 -1.147 -3.517 1.00 1.00 H new ATOM 0 HA ASP A 5 11.079 -1.863 -5.964 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.908 -3.389 -4.209 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.399 -2.918 -4.967 1.00 1.00 H new ATOM 67 N CYS A 6 8.179 -0.294 -6.156 1.00 1.00 N ATOM 68 CA CYS A 6 7.272 0.400 -7.118 1.00 1.00 C ATOM 69 C CYS A 6 8.079 1.410 -7.959 1.00 1.00 C ATOM 70 O CYS A 6 8.023 1.360 -9.173 1.00 1.00 O ATOM 71 CB CYS A 6 6.156 1.119 -6.352 1.00 1.00 C ATOM 72 SG CYS A 6 5.292 2.258 -7.465 1.00 1.00 S ATOM 0 H CYS A 6 7.942 -0.165 -5.172 1.00 1.00 H new ATOM 0 HA CYS A 6 6.823 -0.335 -7.786 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.455 0.392 -5.943 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.575 1.667 -5.508 1.00 1.00 H new ATOM 77 N PRO A 7 8.817 2.290 -7.299 1.00 1.00 N ATOM 78 CA PRO A 7 9.648 3.300 -7.991 1.00 1.00 C ATOM 79 C PRO A 7 10.867 2.641 -8.650 1.00 1.00 C ATOM 80 O PRO A 7 11.330 3.087 -9.682 1.00 1.00 O ATOM 81 CB PRO A 7 10.057 4.269 -6.877 1.00 1.00 C ATOM 82 CG PRO A 7 9.915 3.490 -5.553 1.00 1.00 C ATOM 83 CD PRO A 7 8.903 2.361 -5.821 1.00 1.00 C ATOM 0 HA PRO A 7 9.120 3.806 -8.799 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.082 4.613 -7.018 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.420 5.154 -6.878 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.876 3.084 -5.236 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.566 4.143 -4.753 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.240 1.415 -5.396 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.933 2.582 -5.376 1.00 1.00 H new ATOM 91 N GLU A 8 11.380 1.572 -8.075 1.00 1.00 N ATOM 92 CA GLU A 8 12.556 0.877 -8.685 1.00 1.00 C ATOM 93 C GLU A 8 12.133 0.284 -10.030 1.00 1.00 C ATOM 94 O GLU A 8 12.769 0.502 -11.051 1.00 1.00 O ATOM 95 CB GLU A 8 13.046 -0.224 -7.745 1.00 1.00 C ATOM 96 CG GLU A 8 14.111 -1.079 -8.443 1.00 1.00 C ATOM 97 CD GLU A 8 13.501 -2.419 -8.875 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.223 -3.232 -8.006 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.324 -2.610 -10.068 1.00 1.00 O ATOM 0 H GLU A 8 11.032 1.155 -7.211 1.00 1.00 H new ATOM 0 HA GLU A 8 13.371 1.584 -8.843 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.460 0.219 -6.839 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.208 -0.851 -7.439 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.503 -0.550 -9.312 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.951 -1.251 -7.770 1.00 1.00 H new ATOM 106 N HIS A 9 11.050 -0.439 -10.033 1.00 1.00 N ATOM 107 CA HIS A 9 10.550 -1.037 -11.302 1.00 1.00 C ATOM 108 C HIS A 9 10.115 0.074 -12.248 1.00 1.00 C ATOM 109 O HIS A 9 10.135 -0.077 -13.455 1.00 1.00 O ATOM 110 CB HIS A 9 9.365 -1.966 -11.014 1.00 1.00 C ATOM 111 CG HIS A 9 9.877 -3.346 -10.704 1.00 1.00 C ATOM 112 ND1 HIS A 9 10.478 -3.660 -9.495 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.888 -4.508 -11.438 1.00 1.00 C ATOM 114 CE1 HIS A 9 10.822 -4.958 -9.537 1.00 1.00 C ATOM 115 NE2 HIS A 9 10.486 -5.524 -10.699 1.00 1.00 N ATOM 0 H HIS A 9 10.486 -0.643 -9.208 1.00 1.00 H new ATOM 0 HA HIS A 9 11.349 -1.617 -11.764 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.785 -1.584 -10.174 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.697 -1.999 -11.874 1.00 1.00 H new ATOM 0 HD2 HIS A 9 9.492 -4.616 -12.437 1.00 1.00 H new ATOM 0 HE1 HIS A 9 11.311 -5.481 -8.728 1.00 1.00 H new ATOM 0 HE2 HIS A 9 10.635 -6.492 -10.983 1.00 1.00 H new ATOM 123 N CYS A 10 9.766 1.219 -11.709 1.00 1.00 N ATOM 124 CA CYS A 10 9.380 2.366 -12.573 1.00 1.00 C ATOM 125 C CYS A 10 10.666 2.975 -13.141 1.00 1.00 C ATOM 126 O CYS A 10 10.686 3.494 -14.241 1.00 1.00 O ATOM 127 CB CYS A 10 8.623 3.411 -11.744 1.00 1.00 C ATOM 128 SG CYS A 10 6.916 2.861 -11.499 1.00 1.00 S ATOM 0 H CYS A 10 9.734 1.403 -10.706 1.00 1.00 H new ATOM 0 HA CYS A 10 8.728 2.035 -13.381 1.00 1.00 H new ATOM 0 HB2 CYS A 10 9.113 3.552 -10.781 1.00 1.00 H new ATOM 0 HB3 CYS A 10 8.637 4.375 -12.253 1.00 1.00 H new ATOM 133 N SER A 11 11.755 2.878 -12.402 1.00 1.00 N ATOM 134 CA SER A 11 13.062 3.419 -12.891 1.00 1.00 C ATOM 135 C SER A 11 13.470 2.660 -14.157 1.00 1.00 C ATOM 136 O SER A 11 14.123 3.202 -15.030 1.00 1.00 O ATOM 137 CB SER A 11 14.133 3.236 -11.812 1.00 1.00 C ATOM 138 OG SER A 11 15.137 4.231 -11.972 1.00 1.00 O ATOM 0 H SER A 11 11.789 2.445 -11.479 1.00 1.00 H new ATOM 0 HA SER A 11 12.961 4.481 -13.114 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.684 3.312 -10.822 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.575 2.242 -11.887 1.00 1.00 H new ATOM 0 HG SER A 11 15.823 4.117 -11.282 1.00 1.00 H new ATOM 144 N THR A 12 13.073 1.405 -14.252 1.00 1.00 N ATOM 145 CA THR A 12 13.399 0.565 -15.451 1.00 1.00 C ATOM 146 C THR A 12 13.239 1.387 -16.740 1.00 1.00 C ATOM 147 O THR A 12 14.105 1.380 -17.597 1.00 1.00 O ATOM 148 CB THR A 12 12.434 -0.620 -15.492 1.00 1.00 C ATOM 149 OG1 THR A 12 12.563 -1.383 -14.297 1.00 1.00 O ATOM 150 CG2 THR A 12 12.753 -1.506 -16.700 1.00 1.00 C ATOM 0 H THR A 12 12.529 0.924 -13.536 1.00 1.00 H new ATOM 0 HA THR A 12 14.430 0.219 -15.380 1.00 1.00 H new ATOM 0 HB THR A 12 11.413 -0.248 -15.577 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.745 -1.298 -13.765 1.00 1.00 H new ATOM 0 HG21 THR A 12 12.063 -2.349 -16.725 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.648 -0.924 -17.616 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.775 -1.876 -16.620 1.00 1.00 H new ATOM 158 N GLN A 13 12.139 2.096 -16.878 1.00 1.00 N ATOM 159 CA GLN A 13 11.916 2.923 -18.106 1.00 1.00 C ATOM 160 C GLN A 13 11.930 4.413 -17.724 1.00 1.00 C ATOM 161 O GLN A 13 11.043 5.165 -18.084 1.00 1.00 O ATOM 162 CB GLN A 13 10.564 2.543 -18.730 1.00 1.00 C ATOM 163 CG GLN A 13 10.797 1.784 -20.041 1.00 1.00 C ATOM 164 CD GLN A 13 11.270 0.358 -19.734 1.00 1.00 C ATOM 165 OE1 GLN A 13 10.477 -0.484 -19.377 1.00 1.00 O ATOM 166 NE2 GLN A 13 12.535 0.061 -19.859 1.00 1.00 N ATOM 0 H GLN A 13 11.387 2.136 -16.190 1.00 1.00 H new ATOM 0 HA GLN A 13 12.707 2.738 -18.832 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.993 1.925 -18.037 1.00 1.00 H new ATOM 0 HB3 GLN A 13 9.974 3.440 -18.917 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.877 1.755 -20.624 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.541 2.302 -20.646 1.00 1.00 H new ATOM 0 HE21 GLN A 13 13.199 0.774 -20.160 1.00 1.00 H new ATOM 0 HE22 GLN A 13 12.859 -0.884 -19.656 1.00 1.00 H new ATOM 175 N LYS A 14 12.944 4.828 -16.985 1.00 1.00 N ATOM 176 CA LYS A 14 13.069 6.260 -16.539 1.00 1.00 C ATOM 177 C LYS A 14 11.719 6.788 -16.015 1.00 1.00 C ATOM 178 O LYS A 14 11.396 7.955 -16.154 1.00 1.00 O ATOM 179 CB LYS A 14 13.594 7.133 -17.699 1.00 1.00 C ATOM 180 CG LYS A 14 12.520 7.327 -18.775 1.00 1.00 C ATOM 181 CD LYS A 14 12.885 8.531 -19.647 1.00 1.00 C ATOM 182 CE LYS A 14 13.791 8.079 -20.797 1.00 1.00 C ATOM 183 NZ LYS A 14 12.994 7.294 -21.784 1.00 1.00 N ATOM 0 H LYS A 14 13.701 4.222 -16.668 1.00 1.00 H new ATOM 0 HA LYS A 14 13.786 6.310 -15.719 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.907 8.104 -17.315 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.474 6.666 -18.140 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.439 6.430 -19.389 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.547 7.483 -18.309 1.00 1.00 H new ATOM 0 HD2 LYS A 14 11.981 8.993 -20.043 1.00 1.00 H new ATOM 0 HD3 LYS A 14 13.392 9.287 -19.047 1.00 1.00 H new ATOM 0 HE2 LYS A 14 14.238 8.946 -21.283 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.610 7.472 -20.411 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 13.438 7.362 -22.722 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 12.960 6.297 -21.489 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 12.027 7.674 -21.831 1.00 1.00 H new ATOM 197 N ALA A 15 10.940 5.928 -15.398 1.00 1.00 N ATOM 198 CA ALA A 15 9.617 6.350 -14.846 1.00 1.00 C ATOM 199 C ALA A 15 9.791 6.749 -13.373 1.00 1.00 C ATOM 200 O ALA A 15 10.607 6.189 -12.663 1.00 1.00 O ATOM 201 CB ALA A 15 8.624 5.186 -14.955 1.00 1.00 C ATOM 0 H ALA A 15 11.169 4.945 -15.254 1.00 1.00 H new ATOM 0 HA ALA A 15 9.235 7.201 -15.410 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.658 5.493 -14.553 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.508 4.904 -16.001 1.00 1.00 H new ATOM 0 HB3 ALA A 15 8.999 4.334 -14.389 1.00 1.00 H new ATOM 207 N GLN A 16 9.036 7.721 -12.916 1.00 1.00 N ATOM 208 CA GLN A 16 9.162 8.173 -11.492 1.00 1.00 C ATOM 209 C GLN A 16 7.905 7.786 -10.701 1.00 1.00 C ATOM 210 O GLN A 16 6.824 8.291 -10.948 1.00 1.00 O ATOM 211 CB GLN A 16 9.357 9.699 -11.441 1.00 1.00 C ATOM 212 CG GLN A 16 8.355 10.396 -12.372 1.00 1.00 C ATOM 213 CD GLN A 16 7.665 11.538 -11.624 1.00 1.00 C ATOM 214 OE1 GLN A 16 8.202 12.622 -11.515 1.00 1.00 O ATOM 215 NE2 GLN A 16 6.483 11.342 -11.100 1.00 1.00 N ATOM 0 H GLN A 16 8.338 8.221 -13.467 1.00 1.00 H new ATOM 0 HA GLN A 16 10.028 7.685 -11.045 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.223 10.055 -10.420 1.00 1.00 H new ATOM 0 HB3 GLN A 16 10.375 9.952 -11.736 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.869 10.783 -13.252 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.614 9.680 -12.726 1.00 1.00 H new ATOM 0 HE21 GLN A 16 6.030 10.433 -11.190 1.00 1.00 H new ATOM 0 HE22 GLN A 16 6.014 12.098 -10.601 1.00 1.00 H new ATOM 224 N ALA A 17 8.047 6.892 -9.747 1.00 1.00 N ATOM 225 CA ALA A 17 6.881 6.465 -8.927 1.00 1.00 C ATOM 226 C ALA A 17 6.903 7.192 -7.580 1.00 1.00 C ATOM 227 O ALA A 17 7.748 6.940 -6.740 1.00 1.00 O ATOM 228 CB ALA A 17 6.930 4.951 -8.699 1.00 1.00 C ATOM 0 H ALA A 17 8.930 6.441 -9.505 1.00 1.00 H new ATOM 0 HA ALA A 17 5.962 6.716 -9.456 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.073 4.646 -8.098 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.901 4.437 -9.660 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.851 4.691 -8.177 1.00 1.00 H new ATOM 234 N LYS A 18 5.980 8.101 -7.376 1.00 1.00 N ATOM 235 CA LYS A 18 5.930 8.856 -6.095 1.00 1.00 C ATOM 236 C LYS A 18 4.984 8.155 -5.117 1.00 1.00 C ATOM 237 O LYS A 18 3.774 8.228 -5.249 1.00 1.00 O ATOM 238 CB LYS A 18 5.442 10.286 -6.358 1.00 1.00 C ATOM 239 CG LYS A 18 6.648 11.218 -6.530 1.00 1.00 C ATOM 240 CD LYS A 18 7.180 11.109 -7.962 1.00 1.00 C ATOM 241 CE LYS A 18 8.440 11.968 -8.106 1.00 1.00 C ATOM 242 NZ LYS A 18 8.057 13.367 -8.454 1.00 1.00 N ATOM 0 H LYS A 18 5.256 8.350 -8.050 1.00 1.00 H new ATOM 0 HA LYS A 18 6.929 8.893 -5.660 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.821 10.310 -7.253 1.00 1.00 H new ATOM 0 HB3 LYS A 18 4.821 10.627 -5.530 1.00 1.00 H new ATOM 0 HG2 LYS A 18 6.359 12.247 -6.316 1.00 1.00 H new ATOM 0 HG3 LYS A 18 7.430 10.952 -5.819 1.00 1.00 H new ATOM 0 HD2 LYS A 18 7.407 10.069 -8.199 1.00 1.00 H new ATOM 0 HD3 LYS A 18 6.419 11.439 -8.670 1.00 1.00 H new ATOM 0 HE2 LYS A 18 9.008 11.957 -7.176 1.00 1.00 H new ATOM 0 HE3 LYS A 18 9.087 11.555 -8.880 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 8.774 14.025 -8.087 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 7.996 13.463 -9.488 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 7.134 13.590 -8.030 1.00 1.00 H new ATOM 256 N CYS A 19 5.527 7.479 -4.132 1.00 1.00 N ATOM 257 CA CYS A 19 4.672 6.772 -3.131 1.00 1.00 C ATOM 258 C CYS A 19 4.208 7.786 -2.072 1.00 1.00 C ATOM 259 O CYS A 19 5.016 8.398 -1.394 1.00 1.00 O ATOM 260 CB CYS A 19 5.483 5.645 -2.472 1.00 1.00 C ATOM 261 SG CYS A 19 5.087 5.540 -0.706 1.00 1.00 S ATOM 0 H CYS A 19 6.531 7.387 -3.980 1.00 1.00 H new ATOM 0 HA CYS A 19 3.801 6.336 -3.620 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.262 4.695 -2.959 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.549 5.830 -2.603 1.00 1.00 H new ATOM 266 N ASP A 20 2.917 7.973 -1.938 1.00 1.00 N ATOM 267 CA ASP A 20 2.391 8.951 -0.931 1.00 1.00 C ATOM 268 C ASP A 20 1.036 8.478 -0.407 1.00 1.00 C ATOM 269 O ASP A 20 0.153 8.142 -1.173 1.00 1.00 O ATOM 270 CB ASP A 20 2.246 10.345 -1.570 1.00 1.00 C ATOM 271 CG ASP A 20 1.858 10.224 -3.050 1.00 1.00 C ATOM 272 OD1 ASP A 20 0.706 9.924 -3.323 1.00 1.00 O ATOM 273 OD2 ASP A 20 2.720 10.439 -3.886 1.00 1.00 O ATOM 0 H ASP A 20 2.203 7.490 -2.483 1.00 1.00 H new ATOM 0 HA ASP A 20 3.094 9.015 -0.101 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.489 10.919 -1.036 1.00 1.00 H new ATOM 0 HB3 ASP A 20 3.184 10.892 -1.478 1.00 1.00 H new ATOM 278 N ASN A 21 0.871 8.444 0.891 1.00 1.00 N ATOM 279 CA ASN A 21 -0.416 7.983 1.488 1.00 1.00 C ATOM 280 C ASN A 21 -0.767 6.604 0.911 1.00 1.00 C ATOM 281 O ASN A 21 -1.903 6.334 0.559 1.00 1.00 O ATOM 282 CB ASN A 21 -1.521 8.997 1.155 1.00 1.00 C ATOM 283 CG ASN A 21 -2.620 8.927 2.218 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.648 8.311 2.008 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.451 9.541 3.359 1.00 1.00 N ATOM 0 H ASN A 21 1.582 8.719 1.569 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.323 7.906 2.571 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.104 10.003 1.114 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.939 8.785 0.171 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.180 9.503 4.071 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.590 10.058 3.537 1.00 1.00 H new ATOM 292 N ASP A 22 0.212 5.739 0.795 1.00 1.00 N ATOM 293 CA ASP A 22 -0.007 4.375 0.224 1.00 1.00 C ATOM 294 C ASP A 22 -0.466 4.496 -1.233 1.00 1.00 C ATOM 295 O ASP A 22 -1.195 3.657 -1.734 1.00 1.00 O ATOM 296 CB ASP A 22 -1.065 3.628 1.054 1.00 1.00 C ATOM 297 CG ASP A 22 -0.390 2.932 2.239 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.033 1.802 2.072 1.00 1.00 O ATOM 299 OD2 ASP A 22 -0.314 3.541 3.295 1.00 1.00 O ATOM 0 H ASP A 22 1.174 5.927 1.079 1.00 1.00 H new ATOM 0 HA ASP A 22 0.927 3.813 0.256 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.821 4.327 1.412 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.578 2.894 0.432 1.00 1.00 H new ATOM 304 N LYS A 23 -0.038 5.535 -1.926 1.00 1.00 N ATOM 305 CA LYS A 23 -0.441 5.709 -3.354 1.00 1.00 C ATOM 306 C LYS A 23 0.800 5.948 -4.213 1.00 1.00 C ATOM 307 O LYS A 23 1.365 7.027 -4.222 1.00 1.00 O ATOM 308 CB LYS A 23 -1.395 6.904 -3.480 1.00 1.00 C ATOM 309 CG LYS A 23 -2.834 6.401 -3.584 1.00 1.00 C ATOM 310 CD LYS A 23 -3.453 6.301 -2.185 1.00 1.00 C ATOM 311 CE LYS A 23 -3.813 7.700 -1.678 1.00 1.00 C ATOM 312 NZ LYS A 23 -5.202 8.045 -2.099 1.00 1.00 N ATOM 0 H LYS A 23 0.572 6.265 -1.558 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.948 4.807 -3.697 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.290 7.559 -2.615 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.141 7.494 -4.360 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.422 7.078 -4.204 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.854 5.426 -4.071 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.344 5.674 -2.215 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.752 5.825 -1.500 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.733 7.736 -0.592 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.110 8.433 -2.074 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.444 8.996 -1.753 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.264 8.028 -3.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.868 7.352 -1.701 1.00 1.00 H new ATOM 326 N CYS A 24 1.229 4.938 -4.931 1.00 1.00 N ATOM 327 CA CYS A 24 2.440 5.075 -5.797 1.00 1.00 C ATOM 328 C CYS A 24 2.044 5.721 -7.131 1.00 1.00 C ATOM 329 O CYS A 24 1.258 5.175 -7.886 1.00 1.00 O ATOM 330 CB CYS A 24 3.040 3.689 -6.053 1.00 1.00 C ATOM 331 SG CYS A 24 4.826 3.836 -6.293 1.00 1.00 S ATOM 0 H CYS A 24 0.788 4.018 -4.954 1.00 1.00 H new ATOM 0 HA CYS A 24 3.178 5.703 -5.298 1.00 1.00 H new ATOM 0 HB2 CYS A 24 2.829 3.029 -5.211 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.580 3.240 -6.933 1.00 1.00 H new ATOM 336 N VAL A 25 2.583 6.879 -7.417 1.00 1.00 N ATOM 337 CA VAL A 25 2.252 7.582 -8.697 1.00 1.00 C ATOM 338 C VAL A 25 3.384 7.343 -9.706 1.00 1.00 C ATOM 339 O VAL A 25 4.320 8.121 -9.799 1.00 1.00 O ATOM 340 CB VAL A 25 2.092 9.086 -8.428 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.524 9.775 -9.672 1.00 1.00 C ATOM 342 CG2 VAL A 25 1.134 9.302 -7.251 1.00 1.00 C ATOM 0 H VAL A 25 3.243 7.372 -6.815 1.00 1.00 H new ATOM 0 HA VAL A 25 1.318 7.195 -9.104 1.00 1.00 H new ATOM 0 HB VAL A 25 3.067 9.510 -8.188 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.412 10.842 -9.478 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.204 9.629 -10.511 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.552 9.346 -9.914 1.00 1.00 H new ATOM 0 HG21 VAL A 25 1.023 10.370 -7.063 1.00 1.00 H new ATOM 0 HG22 VAL A 25 0.161 8.873 -7.490 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.536 8.817 -6.361 1.00 1.00 H new ATOM 352 N CYS A 26 3.309 6.263 -10.451 1.00 1.00 N ATOM 353 CA CYS A 26 4.375 5.948 -11.449 1.00 1.00 C ATOM 354 C CYS A 26 4.152 6.756 -12.733 1.00 1.00 C ATOM 355 O CYS A 26 3.175 6.569 -13.437 1.00 1.00 O ATOM 356 CB CYS A 26 4.353 4.452 -11.776 1.00 1.00 C ATOM 357 SG CYS A 26 5.826 4.026 -12.741 1.00 1.00 S ATOM 0 H CYS A 26 2.549 5.584 -10.407 1.00 1.00 H new ATOM 0 HA CYS A 26 5.343 6.213 -11.025 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.326 3.868 -10.856 1.00 1.00 H new ATOM 0 HB3 CYS A 26 3.452 4.204 -12.338 1.00 1.00 H new ATOM 362 N GLU A 27 5.063 7.650 -13.036 1.00 1.00 N ATOM 363 CA GLU A 27 4.943 8.479 -14.267 1.00 1.00 C ATOM 364 C GLU A 27 5.990 8.007 -15.288 1.00 1.00 C ATOM 365 O GLU A 27 7.172 8.246 -15.113 1.00 1.00 O ATOM 366 CB GLU A 27 5.193 9.948 -13.909 1.00 1.00 C ATOM 367 CG GLU A 27 4.535 10.849 -14.955 1.00 1.00 C ATOM 368 CD GLU A 27 5.566 11.234 -16.023 1.00 1.00 C ATOM 369 OE1 GLU A 27 6.337 12.146 -15.776 1.00 1.00 O ATOM 370 OE2 GLU A 27 5.563 10.610 -17.072 1.00 1.00 O ATOM 0 H GLU A 27 5.892 7.839 -12.473 1.00 1.00 H new ATOM 0 HA GLU A 27 3.945 8.377 -14.694 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.789 10.166 -12.920 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.264 10.145 -13.866 1.00 1.00 H new ATOM 0 HG2 GLU A 27 3.693 10.333 -15.417 1.00 1.00 H new ATOM 0 HG3 GLU A 27 4.137 11.745 -14.479 1.00 1.00 H new