USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 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 VAL N :NH3+ -173:sc= -0.747 (180deg=-0.909) USER MOD Single : A 2 SER OG : rot 122:sc= 0.74 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 11 SER OG : rot 63:sc= 0.593 USER MOD Single : A 12 THR OG1 : rot 109:sc= 0.374 USER MOD Single : A 13 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.016) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -1.13 K(o=-1.1,f=-5!) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00489) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.941 0.230 -0.866 1.00 1.00 N ATOM 2 CA VAL A 1 1.874 0.266 -2.038 1.00 1.00 C ATOM 3 C VAL A 1 3.316 0.436 -1.543 1.00 1.00 C ATOM 4 O VAL A 1 3.567 1.082 -0.540 1.00 1.00 O ATOM 5 CB VAL A 1 1.515 1.437 -2.973 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.034 1.361 -3.357 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.789 2.775 -2.275 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.018 -0.003 -1.193 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.261 -0.492 -0.189 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.932 1.160 -0.401 1.00 1.00 H new ATOM 0 HA VAL A 1 1.781 -0.670 -2.589 1.00 1.00 H new ATOM 0 HB VAL A 1 2.129 1.368 -3.871 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.214 2.192 -4.018 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.161 0.419 -3.869 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.579 1.418 -2.457 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.531 3.595 -2.946 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.186 2.843 -1.370 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.845 2.839 -2.013 1.00 1.00 H new ATOM 19 N SER A 2 4.265 -0.131 -2.245 1.00 1.00 N ATOM 20 CA SER A 2 5.693 -0.006 -1.830 1.00 1.00 C ATOM 21 C SER A 2 6.230 1.364 -2.223 1.00 1.00 C ATOM 22 O SER A 2 5.801 1.957 -3.198 1.00 1.00 O ATOM 23 CB SER A 2 6.535 -1.087 -2.525 1.00 1.00 C ATOM 24 OG SER A 2 7.906 -0.677 -2.565 1.00 1.00 O ATOM 0 H SER A 2 4.110 -0.678 -3.092 1.00 1.00 H new ATOM 0 HA SER A 2 5.755 -0.129 -0.749 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.443 -2.033 -1.991 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.166 -1.255 -3.537 1.00 1.00 H new ATOM 0 HG SER A 2 8.461 -1.346 -2.112 1.00 1.00 H new ATOM 30 N CYS A 3 7.192 1.857 -1.484 1.00 1.00 N ATOM 31 CA CYS A 3 7.798 3.168 -1.815 1.00 1.00 C ATOM 32 C CYS A 3 9.274 2.952 -2.170 1.00 1.00 C ATOM 33 O CYS A 3 10.098 3.840 -2.030 1.00 1.00 O ATOM 34 CB CYS A 3 7.653 4.126 -0.627 1.00 1.00 C ATOM 35 SG CYS A 3 6.009 3.922 0.104 1.00 1.00 S ATOM 0 H CYS A 3 7.582 1.398 -0.660 1.00 1.00 H new ATOM 0 HA CYS A 3 7.287 3.614 -2.668 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.423 3.921 0.117 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.793 5.156 -0.956 1.00 1.00 H new ATOM 40 N GLU A 4 9.599 1.771 -2.643 1.00 1.00 N ATOM 41 CA GLU A 4 10.993 1.452 -3.034 1.00 1.00 C ATOM 42 C GLU A 4 10.974 0.585 -4.300 1.00 1.00 C ATOM 43 O GLU A 4 11.581 0.924 -5.299 1.00 1.00 O ATOM 44 CB GLU A 4 11.704 0.715 -1.891 1.00 1.00 C ATOM 45 CG GLU A 4 10.771 -0.315 -1.249 1.00 1.00 C ATOM 46 CD GLU A 4 11.289 -0.677 0.140 1.00 1.00 C ATOM 47 OE1 GLU A 4 12.079 -1.604 0.236 1.00 1.00 O ATOM 48 OE2 GLU A 4 10.886 -0.025 1.087 1.00 1.00 O ATOM 0 H GLU A 4 8.937 1.006 -2.774 1.00 1.00 H new ATOM 0 HA GLU A 4 11.537 2.374 -3.238 1.00 1.00 H new ATOM 0 HB2 GLU A 4 12.596 0.218 -2.272 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.035 1.432 -1.139 1.00 1.00 H new ATOM 0 HG2 GLU A 4 9.761 0.088 -1.178 1.00 1.00 H new ATOM 0 HG3 GLU A 4 10.715 -1.208 -1.872 1.00 1.00 H new ATOM 55 N ASP A 5 10.252 -0.508 -4.274 1.00 1.00 N ATOM 56 CA ASP A 5 10.165 -1.387 -5.478 1.00 1.00 C ATOM 57 C ASP A 5 9.257 -0.719 -6.519 1.00 1.00 C ATOM 58 O ASP A 5 9.477 -0.841 -7.709 1.00 1.00 O ATOM 59 CB ASP A 5 9.576 -2.748 -5.082 1.00 1.00 C ATOM 60 CG ASP A 5 9.911 -3.786 -6.160 1.00 1.00 C ATOM 61 OD1 ASP A 5 9.130 -3.925 -7.088 1.00 1.00 O ATOM 62 OD2 ASP A 5 10.945 -4.425 -6.038 1.00 1.00 O ATOM 0 H ASP A 5 9.718 -0.829 -3.467 1.00 1.00 H new ATOM 0 HA ASP A 5 11.160 -1.536 -5.897 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.980 -3.064 -4.120 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.495 -2.668 -4.963 1.00 1.00 H new ATOM 67 N CYS A 6 8.244 -0.004 -6.077 1.00 1.00 N ATOM 68 CA CYS A 6 7.321 0.684 -7.028 1.00 1.00 C ATOM 69 C CYS A 6 8.121 1.664 -7.905 1.00 1.00 C ATOM 70 O CYS A 6 8.034 1.597 -9.116 1.00 1.00 O ATOM 71 CB CYS A 6 6.241 1.443 -6.244 1.00 1.00 C ATOM 72 SG CYS A 6 4.675 1.387 -7.148 1.00 1.00 S ATOM 0 H CYS A 6 8.020 0.130 -5.091 1.00 1.00 H new ATOM 0 HA CYS A 6 6.841 -0.057 -7.667 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.117 1.000 -5.256 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.548 2.478 -6.093 1.00 1.00 H new ATOM 77 N PRO A 7 8.889 2.540 -7.276 1.00 1.00 N ATOM 78 CA PRO A 7 9.720 3.523 -7.999 1.00 1.00 C ATOM 79 C PRO A 7 10.922 2.838 -8.665 1.00 1.00 C ATOM 80 O PRO A 7 11.327 3.221 -9.749 1.00 1.00 O ATOM 81 CB PRO A 7 10.161 4.507 -6.912 1.00 1.00 C ATOM 82 CG PRO A 7 10.030 3.757 -5.570 1.00 1.00 C ATOM 83 CD PRO A 7 9.009 2.628 -5.800 1.00 1.00 C ATOM 0 HA PRO A 7 9.183 4.019 -8.808 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.188 4.833 -7.076 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.537 5.401 -6.920 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.992 3.352 -5.256 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.694 4.429 -4.781 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.353 1.687 -5.372 1.00 1.00 H new ATOM 0 HD3 PRO A 7 8.050 2.858 -5.336 1.00 1.00 H new ATOM 91 N GLU A 8 11.484 1.822 -8.042 1.00 1.00 N ATOM 92 CA GLU A 8 12.647 1.114 -8.666 1.00 1.00 C ATOM 93 C GLU A 8 12.183 0.425 -9.948 1.00 1.00 C ATOM 94 O GLU A 8 12.798 0.555 -10.998 1.00 1.00 O ATOM 95 CB GLU A 8 13.208 0.071 -7.694 1.00 1.00 C ATOM 96 CG GLU A 8 14.233 0.725 -6.766 1.00 1.00 C ATOM 97 CD GLU A 8 14.706 -0.281 -5.718 1.00 1.00 C ATOM 98 OE1 GLU A 8 15.661 -0.992 -5.998 1.00 1.00 O ATOM 99 OE2 GLU A 8 14.109 -0.331 -4.655 1.00 1.00 O ATOM 0 H GLU A 8 11.188 1.458 -7.136 1.00 1.00 H new ATOM 0 HA GLU A 8 13.430 1.836 -8.898 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.399 -0.365 -7.108 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.674 -0.743 -8.249 1.00 1.00 H new ATOM 0 HG2 GLU A 8 15.083 1.085 -7.346 1.00 1.00 H new ATOM 0 HG3 GLU A 8 13.791 1.592 -6.276 1.00 1.00 H new ATOM 106 N HIS A 9 11.091 -0.276 -9.875 1.00 1.00 N ATOM 107 CA HIS A 9 10.555 -0.959 -11.087 1.00 1.00 C ATOM 108 C HIS A 9 10.089 0.090 -12.088 1.00 1.00 C ATOM 109 O HIS A 9 10.077 -0.136 -13.282 1.00 1.00 O ATOM 110 CB HIS A 9 9.383 -1.871 -10.703 1.00 1.00 C ATOM 111 CG HIS A 9 9.318 -3.031 -11.659 1.00 1.00 C ATOM 112 ND1 HIS A 9 8.842 -2.896 -12.955 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.661 -4.352 -11.522 1.00 1.00 C ATOM 114 CE1 HIS A 9 8.915 -4.105 -13.541 1.00 1.00 C ATOM 115 NE2 HIS A 9 9.407 -5.029 -12.712 1.00 1.00 N ATOM 0 H HIS A 9 10.542 -0.408 -9.026 1.00 1.00 H new ATOM 0 HA HIS A 9 11.339 -1.569 -11.535 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.509 -2.233 -9.683 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.448 -1.311 -10.729 1.00 1.00 H new ATOM 0 HD2 HIS A 9 10.067 -4.799 -10.627 1.00 1.00 H new ATOM 0 HE1 HIS A 9 8.612 -4.304 -14.558 1.00 1.00 H new ATOM 0 HE2 HIS A 9 9.563 -6.018 -12.908 1.00 1.00 H new ATOM 123 N CYS A 10 9.747 1.263 -11.609 1.00 1.00 N ATOM 124 CA CYS A 10 9.328 2.352 -12.532 1.00 1.00 C ATOM 125 C CYS A 10 10.587 2.935 -13.176 1.00 1.00 C ATOM 126 O CYS A 10 10.562 3.390 -14.304 1.00 1.00 O ATOM 127 CB CYS A 10 8.590 3.442 -11.748 1.00 1.00 C ATOM 128 SG CYS A 10 6.833 3.020 -11.642 1.00 1.00 S ATOM 0 H CYS A 10 9.742 1.508 -10.619 1.00 1.00 H new ATOM 0 HA CYS A 10 8.657 1.964 -13.298 1.00 1.00 H new ATOM 0 HB2 CYS A 10 9.014 3.537 -10.748 1.00 1.00 H new ATOM 0 HB3 CYS A 10 8.715 4.407 -12.240 1.00 1.00 H new ATOM 133 N SER A 11 11.705 2.890 -12.474 1.00 1.00 N ATOM 134 CA SER A 11 12.986 3.416 -13.046 1.00 1.00 C ATOM 135 C SER A 11 13.338 2.603 -14.294 1.00 1.00 C ATOM 136 O SER A 11 13.893 3.123 -15.246 1.00 1.00 O ATOM 137 CB SER A 11 14.108 3.290 -12.013 1.00 1.00 C ATOM 138 OG SER A 11 13.859 4.177 -10.931 1.00 1.00 O ATOM 0 H SER A 11 11.780 2.511 -11.530 1.00 1.00 H new ATOM 0 HA SER A 11 12.868 4.467 -13.309 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.168 2.264 -11.649 1.00 1.00 H new ATOM 0 HB3 SER A 11 15.068 3.522 -12.474 1.00 1.00 H new ATOM 0 HG SER A 11 13.024 3.922 -10.485 1.00 1.00 H new ATOM 144 N THR A 12 12.995 1.329 -14.280 1.00 1.00 N ATOM 145 CA THR A 12 13.264 0.423 -15.445 1.00 1.00 C ATOM 146 C THR A 12 13.068 1.173 -16.772 1.00 1.00 C ATOM 147 O THR A 12 13.899 1.103 -17.659 1.00 1.00 O ATOM 148 CB THR A 12 12.279 -0.744 -15.388 1.00 1.00 C ATOM 149 OG1 THR A 12 12.471 -1.466 -14.178 1.00 1.00 O ATOM 150 CG2 THR A 12 12.508 -1.677 -16.580 1.00 1.00 C ATOM 0 H THR A 12 12.531 0.875 -13.493 1.00 1.00 H new ATOM 0 HA THR A 12 14.293 0.068 -15.391 1.00 1.00 H new ATOM 0 HB THR A 12 11.261 -0.357 -15.426 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.715 -1.303 -13.577 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.803 -2.507 -16.533 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.358 -1.125 -17.508 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.526 -2.064 -16.549 1.00 1.00 H new ATOM 158 N GLN A 13 11.970 1.884 -16.909 1.00 1.00 N ATOM 159 CA GLN A 13 11.706 2.639 -18.173 1.00 1.00 C ATOM 160 C GLN A 13 11.714 4.151 -17.890 1.00 1.00 C ATOM 161 O GLN A 13 10.776 4.858 -18.220 1.00 1.00 O ATOM 162 CB GLN A 13 10.346 2.208 -18.749 1.00 1.00 C ATOM 163 CG GLN A 13 9.239 2.401 -17.703 1.00 1.00 C ATOM 164 CD GLN A 13 8.796 1.040 -17.157 1.00 1.00 C ATOM 165 OE1 GLN A 13 8.262 0.225 -17.885 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.990 0.758 -15.897 1.00 1.00 N ATOM 0 H GLN A 13 11.246 1.972 -16.196 1.00 1.00 H new ATOM 0 HA GLN A 13 12.487 2.419 -18.901 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.119 2.793 -19.641 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.388 1.163 -19.055 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.601 3.029 -16.889 1.00 1.00 H new ATOM 0 HG3 GLN A 13 8.390 2.917 -18.150 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.438 1.440 -15.285 1.00 1.00 H new ATOM 0 HE22 GLN A 13 8.694 -0.144 -15.525 1.00 1.00 H new ATOM 175 N LYS A 14 12.774 4.644 -17.270 1.00 1.00 N ATOM 176 CA LYS A 14 12.891 6.108 -16.936 1.00 1.00 C ATOM 177 C LYS A 14 11.567 6.620 -16.351 1.00 1.00 C ATOM 178 O LYS A 14 11.062 7.664 -16.720 1.00 1.00 O ATOM 179 CB LYS A 14 13.300 6.921 -18.185 1.00 1.00 C ATOM 180 CG LYS A 14 12.283 6.749 -19.318 1.00 1.00 C ATOM 181 CD LYS A 14 12.624 7.707 -20.463 1.00 1.00 C ATOM 182 CE LYS A 14 13.586 7.021 -21.438 1.00 1.00 C ATOM 183 NZ LYS A 14 14.958 7.576 -21.261 1.00 1.00 N ATOM 0 H LYS A 14 13.574 4.082 -16.978 1.00 1.00 H new ATOM 0 HA LYS A 14 13.671 6.238 -16.186 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.382 7.976 -17.924 1.00 1.00 H new ATOM 0 HB3 LYS A 14 14.284 6.599 -18.525 1.00 1.00 H new ATOM 0 HG2 LYS A 14 12.293 5.720 -19.676 1.00 1.00 H new ATOM 0 HG3 LYS A 14 11.276 6.949 -18.950 1.00 1.00 H new ATOM 0 HD2 LYS A 14 11.714 8.006 -20.984 1.00 1.00 H new ATOM 0 HD3 LYS A 14 13.078 8.616 -20.067 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.592 5.945 -21.262 1.00 1.00 H new ATOM 0 HE3 LYS A 14 13.251 7.174 -22.464 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 15.610 7.109 -21.924 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 14.946 8.599 -21.450 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 15.277 7.408 -20.286 1.00 1.00 H new ATOM 197 N ALA A 15 11.015 5.873 -15.429 1.00 1.00 N ATOM 198 CA ALA A 15 9.727 6.272 -14.785 1.00 1.00 C ATOM 199 C ALA A 15 9.943 6.416 -13.270 1.00 1.00 C ATOM 200 O ALA A 15 10.791 5.759 -12.692 1.00 1.00 O ATOM 201 CB ALA A 15 8.671 5.195 -15.055 1.00 1.00 C ATOM 0 H ALA A 15 11.406 4.994 -15.091 1.00 1.00 H new ATOM 0 HA ALA A 15 9.387 7.223 -15.196 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.730 5.483 -14.587 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.524 5.091 -16.130 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.007 4.244 -14.641 1.00 1.00 H new ATOM 207 N GLN A 16 9.189 7.274 -12.625 1.00 1.00 N ATOM 208 CA GLN A 16 9.355 7.461 -11.148 1.00 1.00 C ATOM 209 C GLN A 16 8.016 7.232 -10.445 1.00 1.00 C ATOM 210 O GLN A 16 7.044 7.928 -10.690 1.00 1.00 O ATOM 211 CB GLN A 16 9.847 8.878 -10.855 1.00 1.00 C ATOM 212 CG GLN A 16 11.373 8.933 -10.985 1.00 1.00 C ATOM 213 CD GLN A 16 11.756 9.388 -12.396 1.00 1.00 C ATOM 214 OE1 GLN A 16 11.584 10.540 -12.744 1.00 1.00 O ATOM 215 NE2 GLN A 16 12.277 8.525 -13.228 1.00 1.00 N ATOM 0 H GLN A 16 8.467 7.852 -13.056 1.00 1.00 H new ATOM 0 HA GLN A 16 10.087 6.742 -10.779 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.388 9.583 -11.548 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.547 9.177 -9.851 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.786 9.620 -10.247 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.800 7.951 -10.781 1.00 1.00 H new ATOM 0 HE21 GLN A 16 12.421 7.558 -12.936 1.00 1.00 H new ATOM 0 HE22 GLN A 16 12.539 8.818 -14.169 1.00 1.00 H new ATOM 224 N ALA A 17 7.965 6.262 -9.569 1.00 1.00 N ATOM 225 CA ALA A 17 6.707 5.963 -8.833 1.00 1.00 C ATOM 226 C ALA A 17 6.720 6.691 -7.484 1.00 1.00 C ATOM 227 O ALA A 17 7.380 6.271 -6.547 1.00 1.00 O ATOM 228 CB ALA A 17 6.586 4.454 -8.609 1.00 1.00 C ATOM 0 H ALA A 17 8.753 5.659 -9.332 1.00 1.00 H new ATOM 0 HA ALA A 17 5.854 6.305 -9.419 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.663 4.239 -8.070 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.571 3.943 -9.572 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.437 4.103 -8.026 1.00 1.00 H new ATOM 234 N LYS A 18 5.998 7.779 -7.386 1.00 1.00 N ATOM 235 CA LYS A 18 5.961 8.544 -6.107 1.00 1.00 C ATOM 236 C LYS A 18 4.958 7.895 -5.143 1.00 1.00 C ATOM 237 O LYS A 18 3.758 7.942 -5.350 1.00 1.00 O ATOM 238 CB LYS A 18 5.570 10.010 -6.374 1.00 1.00 C ATOM 239 CG LYS A 18 4.220 10.082 -7.100 1.00 1.00 C ATOM 240 CD LYS A 18 4.262 11.191 -8.158 1.00 1.00 C ATOM 241 CE LYS A 18 5.003 10.689 -9.403 1.00 1.00 C ATOM 242 NZ LYS A 18 5.945 11.741 -9.883 1.00 1.00 N ATOM 0 H LYS A 18 5.432 8.169 -8.140 1.00 1.00 H new ATOM 0 HA LYS A 18 6.952 8.526 -5.654 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.512 10.555 -5.432 1.00 1.00 H new ATOM 0 HB3 LYS A 18 6.339 10.494 -6.975 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.998 9.125 -7.571 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.421 10.278 -6.385 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.249 11.493 -8.423 1.00 1.00 H new ATOM 0 HD3 LYS A 18 4.762 12.072 -7.756 1.00 1.00 H new ATOM 0 HE2 LYS A 18 5.550 9.776 -9.169 1.00 1.00 H new ATOM 0 HE3 LYS A 18 4.289 10.440 -10.188 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 6.459 11.392 -10.717 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 5.410 12.596 -10.138 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 6.624 11.969 -9.129 1.00 1.00 H new ATOM 256 N CYS A 19 5.454 7.287 -4.092 1.00 1.00 N ATOM 257 CA CYS A 19 4.551 6.630 -3.097 1.00 1.00 C ATOM 258 C CYS A 19 4.108 7.681 -2.069 1.00 1.00 C ATOM 259 O CYS A 19 4.923 8.259 -1.370 1.00 1.00 O ATOM 260 CB CYS A 19 5.308 5.483 -2.403 1.00 1.00 C ATOM 261 SG CYS A 19 4.912 5.449 -0.632 1.00 1.00 S ATOM 0 H CYS A 19 6.449 7.218 -3.881 1.00 1.00 H new ATOM 0 HA CYS A 19 3.672 6.218 -3.593 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.039 4.531 -2.861 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.382 5.611 -2.540 1.00 1.00 H new ATOM 266 N ASP A 20 2.823 7.949 -1.991 1.00 1.00 N ATOM 267 CA ASP A 20 2.322 8.974 -1.027 1.00 1.00 C ATOM 268 C ASP A 20 1.024 8.488 -0.377 1.00 1.00 C ATOM 269 O ASP A 20 0.065 8.178 -1.057 1.00 1.00 O ATOM 270 CB ASP A 20 2.060 10.292 -1.767 1.00 1.00 C ATOM 271 CG ASP A 20 3.332 10.741 -2.500 1.00 1.00 C ATOM 272 OD1 ASP A 20 4.188 11.330 -1.859 1.00 1.00 O ATOM 273 OD2 ASP A 20 3.426 10.489 -3.691 1.00 1.00 O ATOM 0 H ASP A 20 2.102 7.499 -2.556 1.00 1.00 H new ATOM 0 HA ASP A 20 3.073 9.133 -0.254 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.245 10.163 -2.480 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.747 11.060 -1.060 1.00 1.00 H new ATOM 278 N ASN A 21 0.993 8.416 0.929 1.00 1.00 N ATOM 279 CA ASN A 21 -0.227 7.945 1.642 1.00 1.00 C ATOM 280 C ASN A 21 -0.688 6.612 1.031 1.00 1.00 C ATOM 281 O ASN A 21 -1.861 6.410 0.758 1.00 1.00 O ATOM 282 CB ASN A 21 -1.332 9.002 1.506 1.00 1.00 C ATOM 283 CG ASN A 21 -2.228 8.977 2.749 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.265 8.346 2.750 1.00 1.00 O ATOM 285 ND2 ASN A 21 -1.867 9.641 3.814 1.00 1.00 N ATOM 0 H ASN A 21 1.772 8.667 1.537 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.007 7.794 2.699 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -0.890 9.991 1.385 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.927 8.807 0.613 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -2.456 9.629 4.646 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -0.996 10.171 3.813 1.00 1.00 H new ATOM 292 N ASP A 22 0.233 5.709 0.804 1.00 1.00 N ATOM 293 CA ASP A 22 -0.098 4.386 0.195 1.00 1.00 C ATOM 294 C ASP A 22 -0.560 4.581 -1.254 1.00 1.00 C ATOM 295 O ASP A 22 -1.325 3.789 -1.780 1.00 1.00 O ATOM 296 CB ASP A 22 -1.210 3.708 1.016 1.00 1.00 C ATOM 297 CG ASP A 22 -1.036 2.185 0.966 1.00 1.00 C ATOM 298 OD1 ASP A 22 -0.256 1.670 1.748 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.691 1.562 0.145 1.00 1.00 O ATOM 0 H ASP A 22 1.221 5.837 1.020 1.00 1.00 H new ATOM 0 HA ASP A 22 0.789 3.753 0.199 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.174 4.054 2.049 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.187 3.985 0.621 1.00 1.00 H new ATOM 304 N LYS A 23 -0.099 5.627 -1.914 1.00 1.00 N ATOM 305 CA LYS A 23 -0.509 5.865 -3.329 1.00 1.00 C ATOM 306 C LYS A 23 0.733 5.942 -4.217 1.00 1.00 C ATOM 307 O LYS A 23 1.374 6.974 -4.317 1.00 1.00 O ATOM 308 CB LYS A 23 -1.295 7.181 -3.411 1.00 1.00 C ATOM 309 CG LYS A 23 -1.699 7.457 -4.862 1.00 1.00 C ATOM 310 CD LYS A 23 -2.013 8.946 -5.034 1.00 1.00 C ATOM 311 CE LYS A 23 -0.758 9.776 -4.746 1.00 1.00 C ATOM 312 NZ LYS A 23 -0.861 11.097 -5.431 1.00 1.00 N ATOM 0 H LYS A 23 0.542 6.320 -1.528 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.139 5.045 -3.673 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.183 7.124 -2.782 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -0.687 8.002 -3.031 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -0.894 7.165 -5.536 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.570 6.858 -5.128 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.363 9.139 -6.048 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.817 9.238 -4.358 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -0.644 9.920 -3.672 1.00 1.00 H new ATOM 0 HE3 LYS A 23 0.129 9.244 -5.092 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 0.023 11.293 -5.942 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.653 11.078 -6.105 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -1.025 11.842 -4.725 1.00 1.00 H new ATOM 326 N CYS A 24 1.076 4.852 -4.862 1.00 1.00 N ATOM 327 CA CYS A 24 2.280 4.838 -5.752 1.00 1.00 C ATOM 328 C CYS A 24 1.878 5.336 -7.147 1.00 1.00 C ATOM 329 O CYS A 24 1.146 4.678 -7.866 1.00 1.00 O ATOM 330 CB CYS A 24 2.826 3.407 -5.846 1.00 1.00 C ATOM 331 SG CYS A 24 4.051 3.307 -7.177 1.00 1.00 S ATOM 0 H CYS A 24 0.571 3.967 -4.810 1.00 1.00 H new ATOM 0 HA CYS A 24 3.053 5.489 -5.343 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.280 3.118 -4.898 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.011 2.708 -6.035 1.00 1.00 H new ATOM 336 N VAL A 25 2.351 6.502 -7.530 1.00 1.00 N ATOM 337 CA VAL A 25 2.001 7.058 -8.876 1.00 1.00 C ATOM 338 C VAL A 25 3.229 6.984 -9.795 1.00 1.00 C ATOM 339 O VAL A 25 4.181 7.727 -9.633 1.00 1.00 O ATOM 340 CB VAL A 25 1.546 8.516 -8.729 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.011 9.026 -10.068 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.439 8.608 -7.675 1.00 1.00 C ATOM 0 H VAL A 25 2.964 7.091 -6.967 1.00 1.00 H new ATOM 0 HA VAL A 25 1.190 6.474 -9.312 1.00 1.00 H new ATOM 0 HB VAL A 25 2.395 9.125 -8.419 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.689 10.062 -9.960 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.798 8.967 -10.820 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.165 8.413 -10.379 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.119 9.645 -7.573 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.408 7.995 -7.983 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.817 8.250 -6.718 1.00 1.00 H new ATOM 352 N CYS A 26 3.207 6.088 -10.754 1.00 1.00 N ATOM 353 CA CYS A 26 4.363 5.947 -11.690 1.00 1.00 C ATOM 354 C CYS A 26 4.295 7.031 -12.771 1.00 1.00 C ATOM 355 O CYS A 26 3.374 7.069 -13.569 1.00 1.00 O ATOM 356 CB CYS A 26 4.328 4.561 -12.345 1.00 1.00 C ATOM 357 SG CYS A 26 5.955 4.182 -13.040 1.00 1.00 S ATOM 0 H CYS A 26 2.433 5.446 -10.927 1.00 1.00 H new ATOM 0 HA CYS A 26 5.292 6.060 -11.131 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.050 3.806 -11.609 1.00 1.00 H new ATOM 0 HB3 CYS A 26 3.571 4.536 -13.129 1.00 1.00 H new ATOM 362 N GLU A 27 5.270 7.909 -12.801 1.00 1.00 N ATOM 363 CA GLU A 27 5.292 8.999 -13.817 1.00 1.00 C ATOM 364 C GLU A 27 6.345 8.675 -14.889 1.00 1.00 C ATOM 365 O GLU A 27 7.525 8.618 -14.591 1.00 1.00 O ATOM 366 CB GLU A 27 5.650 10.318 -13.129 1.00 1.00 C ATOM 367 CG GLU A 27 5.123 11.493 -13.957 1.00 1.00 C ATOM 368 CD GLU A 27 6.125 11.841 -15.065 1.00 1.00 C ATOM 369 OE1 GLU A 27 7.189 12.348 -14.744 1.00 1.00 O ATOM 370 OE2 GLU A 27 5.810 11.597 -16.220 1.00 1.00 O ATOM 0 H GLU A 27 6.059 7.913 -12.155 1.00 1.00 H new ATOM 0 HA GLU A 27 4.312 9.086 -14.287 1.00 1.00 H new ATOM 0 HB2 GLU A 27 5.220 10.345 -12.128 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.731 10.398 -13.014 1.00 1.00 H new ATOM 0 HG2 GLU A 27 4.158 11.237 -14.394 1.00 1.00 H new ATOM 0 HG3 GLU A 27 4.962 12.359 -13.315 1.00 1.00 H new ATOM 377 N PRO A 28 5.888 8.473 -16.106 1.00 1.00 N ATOM 378 CA PRO A 28 6.770 8.154 -17.246 1.00 1.00 C ATOM 379 C PRO A 28 7.478 9.425 -17.747 1.00 1.00 C ATOM 380 O PRO A 28 7.038 10.069 -18.685 1.00 1.00 O ATOM 381 CB PRO A 28 5.807 7.593 -18.300 1.00 1.00 C ATOM 382 CG PRO A 28 4.403 8.139 -17.944 1.00 1.00 C ATOM 383 CD PRO A 28 4.452 8.543 -16.458 1.00 1.00 C ATOM 0 HA PRO A 28 7.565 7.451 -16.996 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.103 7.905 -19.302 1.00 1.00 H new ATOM 0 HB3 PRO A 28 5.814 6.503 -18.291 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.150 8.995 -18.570 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.638 7.382 -18.115 1.00 1.00 H new ATOM 0 HD2 PRO A 28 4.054 9.546 -16.305 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.858 7.867 -15.842 1.00 1.00 H new ATOM 391 N ILE A 29 8.573 9.785 -17.121 1.00 1.00 N ATOM 392 CA ILE A 29 9.324 11.012 -17.544 1.00 1.00 C ATOM 393 C ILE A 29 10.210 10.687 -18.762 1.00 1.00 C ATOM 394 O ILE A 29 10.828 9.633 -18.771 1.00 1.00 O ATOM 395 CB ILE A 29 10.183 11.534 -16.369 1.00 1.00 C ATOM 396 CG1 ILE A 29 11.079 12.694 -16.850 1.00 1.00 C ATOM 397 CG2 ILE A 29 11.046 10.404 -15.788 1.00 1.00 C ATOM 398 CD1 ILE A 29 12.464 12.174 -17.263 1.00 1.00 C ATOM 399 OXT ILE A 29 10.247 11.502 -19.671 1.00 1.00 O ATOM 0 H ILE A 29 8.981 9.281 -16.333 1.00 1.00 H new ATOM 0 HA ILE A 29 8.615 11.790 -17.827 1.00 1.00 H new ATOM 0 HB ILE A 29 9.519 11.897 -15.585 1.00 1.00 H new ATOM 0 HG12 ILE A 29 10.608 13.198 -17.694 1.00 1.00 H new ATOM 0 HG13 ILE A 29 11.184 13.433 -16.055 1.00 1.00 H new ATOM 0 HG21 ILE A 29 11.644 10.790 -14.962 1.00 1.00 H new ATOM 0 HG22 ILE A 29 10.401 9.603 -15.426 1.00 1.00 H new ATOM 0 HG23 ILE A 29 11.707 10.015 -16.563 1.00 1.00 H new ATOM 0 HD11 ILE A 29 13.080 13.008 -17.599 1.00 1.00 H new ATOM 0 HD12 ILE A 29 12.941 11.691 -16.410 1.00 1.00 H new ATOM 0 HD13 ILE A 29 12.355 11.453 -18.074 1.00 1.00 H new TER 411 ILE A 29