USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 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+ -139:sc= -0.567 (180deg=-0.793) USER MOD Single : A 2 SER OG : rot 150:sc= 0.62 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 11 SER OG : rot 66:sc= 0.369 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0134 USER MOD Single : A 13 GLN : amide:sc= -1.66 K(o=-1.7,f=-6.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0.0869 (180deg=0.0758) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.857 0.101 -0.471 1.00 1.00 N ATOM 2 CA VAL A 1 1.741 0.097 -1.679 1.00 1.00 C ATOM 3 C VAL A 1 3.206 0.254 -1.247 1.00 1.00 C ATOM 4 O VAL A 1 3.513 0.971 -0.308 1.00 1.00 O ATOM 5 CB VAL A 1 1.359 1.248 -2.628 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.133 1.197 -2.937 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.698 2.599 -1.983 1.00 1.00 C ATOM 0 H1 VAL A 1 0.114 -0.618 -0.582 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.423 -0.114 0.374 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.418 1.038 -0.365 1.00 1.00 H new ATOM 0 HA VAL A 1 1.613 -0.850 -2.203 1.00 1.00 H new ATOM 0 HB VAL A 1 1.925 1.138 -3.553 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.394 2.015 -3.609 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.374 0.246 -3.412 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.700 1.293 -2.011 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.424 3.406 -2.663 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.144 2.706 -1.050 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.767 2.646 -1.777 1.00 1.00 H new ATOM 19 N SER A 2 4.112 -0.399 -1.929 1.00 1.00 N ATOM 20 CA SER A 2 5.555 -0.291 -1.572 1.00 1.00 C ATOM 21 C SER A 2 6.142 0.982 -2.167 1.00 1.00 C ATOM 22 O SER A 2 5.761 1.413 -3.242 1.00 1.00 O ATOM 23 CB SER A 2 6.325 -1.501 -2.125 1.00 1.00 C ATOM 24 OG SER A 2 7.699 -1.148 -2.332 1.00 1.00 O ATOM 0 H SER A 2 3.910 -1.006 -2.723 1.00 1.00 H new ATOM 0 HA SER A 2 5.645 -0.265 -0.486 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.256 -2.337 -1.429 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.879 -1.830 -3.064 1.00 1.00 H new ATOM 0 HG SER A 2 8.262 -1.941 -2.211 1.00 1.00 H new ATOM 30 N CYS A 3 7.097 1.563 -1.491 1.00 1.00 N ATOM 31 CA CYS A 3 7.754 2.783 -2.009 1.00 1.00 C ATOM 32 C CYS A 3 9.207 2.436 -2.366 1.00 1.00 C ATOM 33 O CYS A 3 10.095 3.269 -2.305 1.00 1.00 O ATOM 34 CB CYS A 3 7.698 3.892 -0.954 1.00 1.00 C ATOM 35 SG CYS A 3 6.001 4.041 -0.334 1.00 1.00 S ATOM 0 H CYS A 3 7.449 1.235 -0.592 1.00 1.00 H new ATOM 0 HA CYS A 3 7.240 3.144 -2.900 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.379 3.665 -0.134 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.024 4.838 -1.386 1.00 1.00 H new ATOM 40 N GLU A 4 9.439 1.197 -2.750 1.00 1.00 N ATOM 41 CA GLU A 4 10.806 0.753 -3.127 1.00 1.00 C ATOM 42 C GLU A 4 10.736 0.025 -4.475 1.00 1.00 C ATOM 43 O GLU A 4 11.367 0.424 -5.438 1.00 1.00 O ATOM 44 CB GLU A 4 11.359 -0.188 -2.056 1.00 1.00 C ATOM 45 CG GLU A 4 11.525 0.555 -0.730 1.00 1.00 C ATOM 46 CD GLU A 4 10.414 0.144 0.236 1.00 1.00 C ATOM 47 OE1 GLU A 4 10.547 -0.894 0.851 1.00 1.00 O ATOM 48 OE2 GLU A 4 9.449 0.884 0.349 1.00 1.00 O ATOM 0 H GLU A 4 8.723 0.473 -2.816 1.00 1.00 H new ATOM 0 HA GLU A 4 11.465 1.617 -3.209 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.686 -1.035 -1.924 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.319 -0.591 -2.377 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.499 0.330 -0.296 1.00 1.00 H new ATOM 0 HG3 GLU A 4 11.493 1.631 -0.899 1.00 1.00 H new ATOM 55 N ASP A 5 9.953 -1.022 -4.549 1.00 1.00 N ATOM 56 CA ASP A 5 9.812 -1.777 -5.830 1.00 1.00 C ATOM 57 C ASP A 5 8.975 -0.953 -6.819 1.00 1.00 C ATOM 58 O ASP A 5 9.202 -0.995 -8.014 1.00 1.00 O ATOM 59 CB ASP A 5 9.119 -3.118 -5.563 1.00 1.00 C ATOM 60 CG ASP A 5 9.295 -4.041 -6.773 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.346 -4.651 -6.883 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.374 -4.123 -7.570 1.00 1.00 O ATOM 0 H ASP A 5 9.403 -1.388 -3.772 1.00 1.00 H new ATOM 0 HA ASP A 5 10.799 -1.960 -6.254 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.541 -3.585 -4.673 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.059 -2.958 -5.367 1.00 1.00 H new ATOM 67 N CYS A 6 8.012 -0.200 -6.324 1.00 1.00 N ATOM 68 CA CYS A 6 7.158 0.631 -7.221 1.00 1.00 C ATOM 69 C CYS A 6 8.036 1.628 -8.001 1.00 1.00 C ATOM 70 O CYS A 6 7.973 1.664 -9.216 1.00 1.00 O ATOM 71 CB CYS A 6 6.121 1.391 -6.387 1.00 1.00 C ATOM 72 SG CYS A 6 4.548 1.437 -7.275 1.00 1.00 S ATOM 0 H CYS A 6 7.786 -0.131 -5.332 1.00 1.00 H new ATOM 0 HA CYS A 6 6.642 -0.018 -7.929 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.990 0.906 -5.420 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.469 2.405 -6.190 1.00 1.00 H new ATOM 77 N PRO A 7 8.845 2.397 -7.288 1.00 1.00 N ATOM 78 CA PRO A 7 9.753 3.380 -7.915 1.00 1.00 C ATOM 79 C PRO A 7 10.924 2.664 -8.603 1.00 1.00 C ATOM 80 O PRO A 7 11.414 3.119 -9.621 1.00 1.00 O ATOM 81 CB PRO A 7 10.226 4.245 -6.742 1.00 1.00 C ATOM 82 CG PRO A 7 10.017 3.399 -5.467 1.00 1.00 C ATOM 83 CD PRO A 7 8.933 2.359 -5.810 1.00 1.00 C ATOM 0 HA PRO A 7 9.274 3.975 -8.693 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.274 4.519 -6.859 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.658 5.174 -6.690 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.944 2.910 -5.169 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.704 4.026 -4.632 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.207 1.366 -5.453 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.979 2.612 -5.348 1.00 1.00 H new ATOM 91 N GLU A 8 11.361 1.539 -8.073 1.00 1.00 N ATOM 92 CA GLU A 8 12.480 0.786 -8.719 1.00 1.00 C ATOM 93 C GLU A 8 12.027 0.329 -10.105 1.00 1.00 C ATOM 94 O GLU A 8 12.701 0.551 -11.100 1.00 1.00 O ATOM 95 CB GLU A 8 12.852 -0.418 -7.856 1.00 1.00 C ATOM 96 CG GLU A 8 13.888 -1.286 -8.581 1.00 1.00 C ATOM 97 CD GLU A 8 13.210 -2.536 -9.155 1.00 1.00 C ATOM 98 OE1 GLU A 8 12.866 -3.412 -8.376 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.049 -2.599 -10.364 1.00 1.00 O ATOM 0 H GLU A 8 10.989 1.115 -7.223 1.00 1.00 H new ATOM 0 HA GLU A 8 13.357 1.425 -8.818 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.254 -0.080 -6.901 1.00 1.00 H new ATOM 0 HB3 GLU A 8 11.962 -1.007 -7.637 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.357 -0.715 -9.383 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.680 -1.576 -7.890 1.00 1.00 H new ATOM 106 N HIS A 9 10.877 -0.278 -10.172 1.00 1.00 N ATOM 107 CA HIS A 9 10.344 -0.733 -11.489 1.00 1.00 C ATOM 108 C HIS A 9 10.005 0.483 -12.338 1.00 1.00 C ATOM 109 O HIS A 9 10.013 0.425 -13.553 1.00 1.00 O ATOM 110 CB HIS A 9 9.093 -1.591 -11.281 1.00 1.00 C ATOM 111 CG HIS A 9 9.497 -3.029 -11.099 1.00 1.00 C ATOM 112 ND1 HIS A 9 10.145 -3.477 -9.960 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.355 -4.129 -11.908 1.00 1.00 C ATOM 114 CE1 HIS A 9 10.369 -4.797 -10.113 1.00 1.00 C ATOM 115 NE2 HIS A 9 9.906 -5.244 -11.282 1.00 1.00 N ATOM 0 H HIS A 9 10.280 -0.480 -9.370 1.00 1.00 H new ATOM 0 HA HIS A 9 11.098 -1.334 -11.998 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.542 -1.243 -10.407 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.426 -1.495 -12.138 1.00 1.00 H new ATOM 0 HD2 HIS A 9 8.887 -4.129 -12.881 1.00 1.00 H new ATOM 0 HE1 HIS A 9 10.863 -5.417 -9.379 1.00 1.00 H new ATOM 0 HE2 HIS A 9 9.947 -6.198 -11.640 1.00 1.00 H new ATOM 123 N CYS A 10 9.751 1.604 -11.702 1.00 1.00 N ATOM 124 CA CYS A 10 9.464 2.849 -12.462 1.00 1.00 C ATOM 125 C CYS A 10 10.783 3.325 -13.085 1.00 1.00 C ATOM 126 O CYS A 10 10.810 3.850 -14.180 1.00 1.00 O ATOM 127 CB CYS A 10 8.920 3.920 -11.506 1.00 1.00 C ATOM 128 SG CYS A 10 7.542 4.803 -12.280 1.00 1.00 S ATOM 0 H CYS A 10 9.732 1.703 -10.687 1.00 1.00 H new ATOM 0 HA CYS A 10 8.720 2.667 -13.238 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.589 3.455 -10.577 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.712 4.622 -11.246 1.00 1.00 H new ATOM 133 N SER A 11 11.882 3.103 -12.394 1.00 1.00 N ATOM 134 CA SER A 11 13.220 3.513 -12.932 1.00 1.00 C ATOM 135 C SER A 11 13.545 2.684 -14.179 1.00 1.00 C ATOM 136 O SER A 11 14.272 3.126 -15.050 1.00 1.00 O ATOM 137 CB SER A 11 14.296 3.277 -11.866 1.00 1.00 C ATOM 138 OG SER A 11 14.050 4.122 -10.750 1.00 1.00 O ATOM 0 H SER A 11 11.907 2.654 -11.478 1.00 1.00 H new ATOM 0 HA SER A 11 13.196 4.571 -13.195 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.291 2.233 -11.553 1.00 1.00 H new ATOM 0 HB3 SER A 11 15.284 3.481 -12.279 1.00 1.00 H new ATOM 0 HG SER A 11 13.214 3.854 -10.314 1.00 1.00 H new ATOM 144 N THR A 12 13.002 1.485 -14.260 1.00 1.00 N ATOM 145 CA THR A 12 13.248 0.593 -15.442 1.00 1.00 C ATOM 146 C THR A 12 13.148 1.387 -16.758 1.00 1.00 C ATOM 147 O THR A 12 13.927 1.175 -17.669 1.00 1.00 O ATOM 148 CB THR A 12 12.195 -0.515 -15.448 1.00 1.00 C ATOM 149 OG1 THR A 12 12.282 -1.256 -14.237 1.00 1.00 O ATOM 150 CG2 THR A 12 12.435 -1.451 -16.635 1.00 1.00 C ATOM 0 H THR A 12 12.392 1.085 -13.547 1.00 1.00 H new ATOM 0 HA THR A 12 14.251 0.172 -15.365 1.00 1.00 H new ATOM 0 HB THR A 12 11.204 -0.070 -15.535 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.606 -1.966 -14.239 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.682 -2.239 -16.635 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.368 -0.885 -17.564 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.426 -1.896 -16.552 1.00 1.00 H new ATOM 158 N GLN A 13 12.195 2.288 -16.865 1.00 1.00 N ATOM 159 CA GLN A 13 12.044 3.084 -18.126 1.00 1.00 C ATOM 160 C GLN A 13 12.164 4.588 -17.820 1.00 1.00 C ATOM 161 O GLN A 13 11.418 5.398 -18.342 1.00 1.00 O ATOM 162 CB GLN A 13 10.676 2.779 -18.759 1.00 1.00 C ATOM 163 CG GLN A 13 9.553 3.058 -17.750 1.00 1.00 C ATOM 164 CD GLN A 13 8.492 3.953 -18.395 1.00 1.00 C ATOM 165 OE1 GLN A 13 8.578 5.163 -18.330 1.00 1.00 O ATOM 166 NE2 GLN A 13 7.486 3.403 -19.021 1.00 1.00 N ATOM 0 H GLN A 13 11.518 2.505 -16.134 1.00 1.00 H new ATOM 0 HA GLN A 13 12.834 2.809 -18.825 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.535 3.390 -19.650 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.638 1.737 -19.078 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.103 2.121 -17.424 1.00 1.00 H new ATOM 0 HG3 GLN A 13 9.960 3.542 -16.862 1.00 1.00 H new ATOM 0 HE21 GLN A 13 7.413 2.387 -19.076 1.00 1.00 H new ATOM 0 HE22 GLN A 13 6.773 3.989 -19.455 1.00 1.00 H new ATOM 175 N LYS A 14 13.106 4.964 -16.978 1.00 1.00 N ATOM 176 CA LYS A 14 13.292 6.410 -16.626 1.00 1.00 C ATOM 177 C LYS A 14 11.968 6.990 -16.097 1.00 1.00 C ATOM 178 O LYS A 14 11.658 8.152 -16.302 1.00 1.00 O ATOM 179 CB LYS A 14 13.753 7.183 -17.867 1.00 1.00 C ATOM 180 CG LYS A 14 15.149 7.762 -17.621 1.00 1.00 C ATOM 181 CD LYS A 14 15.665 8.423 -18.901 1.00 1.00 C ATOM 182 CE LYS A 14 14.780 9.619 -19.254 1.00 1.00 C ATOM 183 NZ LYS A 14 15.369 10.357 -20.410 1.00 1.00 N ATOM 0 H LYS A 14 13.756 4.325 -16.519 1.00 1.00 H new ATOM 0 HA LYS A 14 14.050 6.502 -15.849 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.770 6.523 -18.734 1.00 1.00 H new ATOM 0 HB3 LYS A 14 13.050 7.985 -18.091 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.113 8.492 -16.812 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.831 6.972 -17.308 1.00 1.00 H new ATOM 0 HD2 LYS A 14 16.696 8.749 -18.764 1.00 1.00 H new ATOM 0 HD3 LYS A 14 15.664 7.703 -19.720 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.774 9.279 -19.502 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.689 10.283 -18.394 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 14.765 11.170 -20.647 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 16.320 10.695 -20.158 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 15.433 9.722 -21.231 1.00 1.00 H new ATOM 197 N ALA A 15 11.194 6.183 -15.412 1.00 1.00 N ATOM 198 CA ALA A 15 9.889 6.654 -14.856 1.00 1.00 C ATOM 199 C ALA A 15 10.048 6.924 -13.353 1.00 1.00 C ATOM 200 O ALA A 15 10.974 6.444 -12.720 1.00 1.00 O ATOM 201 CB ALA A 15 8.828 5.571 -15.080 1.00 1.00 C ATOM 0 H ALA A 15 11.415 5.207 -15.213 1.00 1.00 H new ATOM 0 HA ALA A 15 9.580 7.572 -15.356 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.873 5.908 -14.677 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.723 5.379 -16.148 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.132 4.654 -14.575 1.00 1.00 H new ATOM 207 N GLN A 16 9.152 7.692 -12.779 1.00 1.00 N ATOM 208 CA GLN A 16 9.245 8.003 -11.316 1.00 1.00 C ATOM 209 C GLN A 16 7.941 7.608 -10.613 1.00 1.00 C ATOM 210 O GLN A 16 6.862 8.018 -11.002 1.00 1.00 O ATOM 211 CB GLN A 16 9.507 9.505 -11.121 1.00 1.00 C ATOM 212 CG GLN A 16 8.469 10.334 -11.890 1.00 1.00 C ATOM 213 CD GLN A 16 9.183 11.263 -12.880 1.00 1.00 C ATOM 214 OE1 GLN A 16 9.377 12.430 -12.602 1.00 1.00 O ATOM 215 NE2 GLN A 16 9.582 10.793 -14.030 1.00 1.00 N ATOM 0 H GLN A 16 8.360 8.117 -13.261 1.00 1.00 H new ATOM 0 HA GLN A 16 10.068 7.435 -10.882 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.466 9.753 -10.060 1.00 1.00 H new ATOM 0 HB3 GLN A 16 10.510 9.754 -11.468 1.00 1.00 H new ATOM 0 HG2 GLN A 16 7.785 9.674 -12.424 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.869 10.920 -11.194 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.420 9.814 -14.265 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.056 11.405 -14.694 1.00 1.00 H new ATOM 224 N ALA A 17 8.040 6.807 -9.574 1.00 1.00 N ATOM 225 CA ALA A 17 6.828 6.374 -8.830 1.00 1.00 C ATOM 226 C ALA A 17 6.652 7.250 -7.586 1.00 1.00 C ATOM 227 O ALA A 17 7.408 7.153 -6.634 1.00 1.00 O ATOM 228 CB ALA A 17 6.968 4.906 -8.418 1.00 1.00 C ATOM 0 H ALA A 17 8.919 6.436 -9.213 1.00 1.00 H new ATOM 0 HA ALA A 17 5.953 6.480 -9.472 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.077 4.594 -7.873 1.00 1.00 H new ATOM 0 HB2 ALA A 17 7.084 4.288 -9.308 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.843 4.789 -7.779 1.00 1.00 H new ATOM 234 N LYS A 18 5.659 8.108 -7.595 1.00 1.00 N ATOM 235 CA LYS A 18 5.421 9.003 -6.427 1.00 1.00 C ATOM 236 C LYS A 18 4.670 8.237 -5.331 1.00 1.00 C ATOM 237 O LYS A 18 3.473 8.034 -5.411 1.00 1.00 O ATOM 238 CB LYS A 18 4.592 10.215 -6.877 1.00 1.00 C ATOM 239 CG LYS A 18 4.432 11.190 -5.706 1.00 1.00 C ATOM 240 CD LYS A 18 4.263 12.614 -6.244 1.00 1.00 C ATOM 241 CE LYS A 18 5.398 13.498 -5.721 1.00 1.00 C ATOM 242 NZ LYS A 18 5.052 14.008 -4.363 1.00 1.00 N ATOM 0 H LYS A 18 5.002 8.224 -8.367 1.00 1.00 H new ATOM 0 HA LYS A 18 6.377 9.344 -6.029 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.082 10.713 -7.714 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.613 9.889 -7.228 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.567 10.913 -5.104 1.00 1.00 H new ATOM 0 HG3 LYS A 18 5.304 11.138 -5.054 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.268 12.605 -7.334 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.300 13.019 -5.933 1.00 1.00 H new ATOM 0 HE2 LYS A 18 6.327 12.928 -5.681 1.00 1.00 H new ATOM 0 HE3 LYS A 18 5.565 14.333 -6.402 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 5.865 14.523 -3.968 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 4.235 14.648 -4.430 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 4.814 13.208 -3.742 1.00 1.00 H new ATOM 256 N CYS A 19 5.374 7.815 -4.304 1.00 1.00 N ATOM 257 CA CYS A 19 4.719 7.068 -3.186 1.00 1.00 C ATOM 258 C CYS A 19 4.249 8.076 -2.130 1.00 1.00 C ATOM 259 O CYS A 19 5.052 8.684 -1.439 1.00 1.00 O ATOM 260 CB CYS A 19 5.724 6.077 -2.573 1.00 1.00 C ATOM 261 SG CYS A 19 5.452 5.932 -0.787 1.00 1.00 S ATOM 0 H CYS A 19 6.378 7.958 -4.195 1.00 1.00 H new ATOM 0 HA CYS A 19 3.861 6.507 -3.557 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.616 5.100 -3.045 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.742 6.414 -2.767 1.00 1.00 H new ATOM 266 N ASP A 20 2.956 8.269 -2.010 1.00 1.00 N ATOM 267 CA ASP A 20 2.428 9.245 -1.006 1.00 1.00 C ATOM 268 C ASP A 20 1.074 8.771 -0.473 1.00 1.00 C ATOM 269 O ASP A 20 0.256 8.256 -1.212 1.00 1.00 O ATOM 270 CB ASP A 20 2.264 10.623 -1.664 1.00 1.00 C ATOM 271 CG ASP A 20 3.592 11.387 -1.602 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.858 11.991 -0.576 1.00 1.00 O ATOM 273 OD2 ASP A 20 4.318 11.356 -2.582 1.00 1.00 O ATOM 0 H ASP A 20 2.245 7.792 -2.564 1.00 1.00 H new ATOM 0 HA ASP A 20 3.133 9.316 -0.177 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.949 10.506 -2.701 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.484 11.189 -1.155 1.00 1.00 H new ATOM 278 N ASN A 21 0.844 8.941 0.805 1.00 1.00 N ATOM 279 CA ASN A 21 -0.441 8.499 1.421 1.00 1.00 C ATOM 280 C ASN A 21 -0.703 7.032 1.042 1.00 1.00 C ATOM 281 O ASN A 21 -1.819 6.646 0.735 1.00 1.00 O ATOM 282 CB ASN A 21 -1.580 9.391 0.907 1.00 1.00 C ATOM 283 CG ASN A 21 -2.654 9.525 1.990 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.643 8.820 1.973 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.502 10.409 2.939 1.00 1.00 N ATOM 0 H ASN A 21 1.502 9.373 1.454 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.385 8.583 2.506 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.193 10.375 0.640 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.012 8.962 0.003 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.213 10.506 3.664 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.672 11.002 2.955 1.00 1.00 H new ATOM 292 N ASP A 22 0.326 6.219 1.049 1.00 1.00 N ATOM 293 CA ASP A 22 0.180 4.779 0.677 1.00 1.00 C ATOM 294 C ASP A 22 -0.315 4.679 -0.764 1.00 1.00 C ATOM 295 O ASP A 22 -1.077 3.789 -1.109 1.00 1.00 O ATOM 296 CB ASP A 22 -0.805 4.097 1.633 1.00 1.00 C ATOM 297 CG ASP A 22 -0.496 2.597 1.716 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.425 2.240 2.423 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.194 1.832 1.072 1.00 1.00 O ATOM 0 H ASP A 22 1.274 6.498 1.301 1.00 1.00 H new ATOM 0 HA ASP A 22 1.144 4.276 0.756 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.735 4.547 2.623 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.827 4.248 1.285 1.00 1.00 H new ATOM 304 N LYS A 23 0.097 5.588 -1.621 1.00 1.00 N ATOM 305 CA LYS A 23 -0.337 5.554 -3.035 1.00 1.00 C ATOM 306 C LYS A 23 0.861 5.813 -3.952 1.00 1.00 C ATOM 307 O LYS A 23 1.316 6.934 -4.093 1.00 1.00 O ATOM 308 CB LYS A 23 -1.416 6.630 -3.252 1.00 1.00 C ATOM 309 CG LYS A 23 -1.744 6.762 -4.745 1.00 1.00 C ATOM 310 CD LYS A 23 -2.567 5.553 -5.206 1.00 1.00 C ATOM 311 CE LYS A 23 -1.657 4.330 -5.310 1.00 1.00 C ATOM 312 NZ LYS A 23 -2.122 3.445 -6.416 1.00 1.00 N ATOM 0 H LYS A 23 0.724 6.357 -1.386 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.750 4.573 -3.272 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.317 6.369 -2.697 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.068 7.587 -2.863 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.301 7.682 -4.924 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -0.823 6.829 -5.324 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.376 5.359 -4.501 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.028 5.760 -6.172 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -0.629 4.645 -5.492 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.661 3.782 -4.368 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -1.499 2.615 -6.482 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.096 3.133 -6.225 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.096 3.969 -7.314 1.00 1.00 H new ATOM 326 N CYS A 24 1.372 4.774 -4.572 1.00 1.00 N ATOM 327 CA CYS A 24 2.544 4.931 -5.488 1.00 1.00 C ATOM 328 C CYS A 24 2.046 5.324 -6.886 1.00 1.00 C ATOM 329 O CYS A 24 1.140 4.710 -7.427 1.00 1.00 O ATOM 330 CB CYS A 24 3.311 3.603 -5.560 1.00 1.00 C ATOM 331 SG CYS A 24 4.012 3.383 -7.218 1.00 1.00 S ATOM 0 H CYS A 24 1.024 3.820 -4.481 1.00 1.00 H new ATOM 0 HA CYS A 24 3.207 5.710 -5.112 1.00 1.00 H new ATOM 0 HB2 CYS A 24 4.107 3.592 -4.815 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.643 2.774 -5.325 1.00 1.00 H new ATOM 336 N VAL A 25 2.635 6.342 -7.469 1.00 1.00 N ATOM 337 CA VAL A 25 2.207 6.790 -8.831 1.00 1.00 C ATOM 338 C VAL A 25 3.377 6.624 -9.814 1.00 1.00 C ATOM 339 O VAL A 25 4.145 7.543 -10.042 1.00 1.00 O ATOM 340 CB VAL A 25 1.771 8.261 -8.775 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.147 8.665 -10.114 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.740 8.452 -7.658 1.00 1.00 C ATOM 0 H VAL A 25 3.396 6.883 -7.058 1.00 1.00 H new ATOM 0 HA VAL A 25 1.367 6.184 -9.169 1.00 1.00 H new ATOM 0 HB VAL A 25 2.643 8.884 -8.576 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.838 9.710 -10.071 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.880 8.535 -10.911 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.278 8.038 -10.314 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.433 9.497 -7.621 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.130 7.825 -7.854 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.182 8.170 -6.703 1.00 1.00 H new ATOM 352 N CYS A 26 3.514 5.452 -10.393 1.00 1.00 N ATOM 353 CA CYS A 26 4.623 5.203 -11.366 1.00 1.00 C ATOM 354 C CYS A 26 4.282 5.865 -12.706 1.00 1.00 C ATOM 355 O CYS A 26 3.492 5.352 -13.482 1.00 1.00 O ATOM 356 CB CYS A 26 4.809 3.691 -11.556 1.00 1.00 C ATOM 357 SG CYS A 26 6.182 3.368 -12.694 1.00 1.00 S ATOM 0 H CYS A 26 2.900 4.654 -10.230 1.00 1.00 H new ATOM 0 HA CYS A 26 5.551 5.629 -10.983 1.00 1.00 H new ATOM 0 HB2 CYS A 26 5.005 3.218 -10.594 1.00 1.00 H new ATOM 0 HB3 CYS A 26 3.892 3.251 -11.947 1.00 1.00 H new ATOM 362 N GLU A 27 4.868 7.009 -12.976 1.00 1.00 N ATOM 363 CA GLU A 27 4.587 7.726 -14.260 1.00 1.00 C ATOM 364 C GLU A 27 5.879 7.850 -15.081 1.00 1.00 C ATOM 365 O GLU A 27 6.955 7.976 -14.524 1.00 1.00 O ATOM 366 CB GLU A 27 4.026 9.124 -13.959 1.00 1.00 C ATOM 367 CG GLU A 27 5.041 9.938 -13.143 1.00 1.00 C ATOM 368 CD GLU A 27 5.560 11.112 -13.980 1.00 1.00 C ATOM 369 OE1 GLU A 27 4.955 12.170 -13.923 1.00 1.00 O ATOM 370 OE2 GLU A 27 6.555 10.934 -14.664 1.00 1.00 O ATOM 0 H GLU A 27 5.531 7.478 -12.359 1.00 1.00 H new ATOM 0 HA GLU A 27 3.853 7.160 -14.834 1.00 1.00 H new ATOM 0 HB2 GLU A 27 3.799 9.641 -14.891 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.090 9.037 -13.407 1.00 1.00 H new ATOM 0 HG2 GLU A 27 4.574 10.309 -12.231 1.00 1.00 H new ATOM 0 HG3 GLU A 27 5.872 9.301 -12.840 1.00 1.00 H new ATOM 377 N PRO A 28 5.732 7.814 -16.388 1.00 1.00 N ATOM 378 CA PRO A 28 6.869 7.921 -17.325 1.00 1.00 C ATOM 379 C PRO A 28 7.342 9.377 -17.436 1.00 1.00 C ATOM 380 O PRO A 28 6.545 10.293 -17.551 1.00 1.00 O ATOM 381 CB PRO A 28 6.289 7.427 -18.654 1.00 1.00 C ATOM 382 CG PRO A 28 4.756 7.604 -18.554 1.00 1.00 C ATOM 383 CD PRO A 28 4.418 7.668 -17.054 1.00 1.00 C ATOM 0 HA PRO A 28 7.740 7.347 -17.008 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.692 7.998 -19.490 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.549 6.383 -18.827 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.437 8.514 -19.062 1.00 1.00 H new ATOM 0 HG3 PRO A 28 4.238 6.773 -19.033 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.763 8.510 -16.830 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.903 6.766 -16.724 1.00 1.00 H new ATOM 391 N ILE A 29 8.637 9.592 -17.401 1.00 1.00 N ATOM 392 CA ILE A 29 9.186 10.983 -17.501 1.00 1.00 C ATOM 393 C ILE A 29 8.838 11.599 -18.872 1.00 1.00 C ATOM 394 O ILE A 29 8.864 10.878 -19.861 1.00 1.00 O ATOM 395 CB ILE A 29 10.712 10.947 -17.302 1.00 1.00 C ATOM 396 CG1 ILE A 29 11.248 12.376 -17.177 1.00 1.00 C ATOM 397 CG2 ILE A 29 11.386 10.252 -18.493 1.00 1.00 C ATOM 398 CD1 ILE A 29 12.546 12.368 -16.364 1.00 1.00 C ATOM 399 OXT ILE A 29 8.547 12.783 -18.904 1.00 1.00 O ATOM 0 H ILE A 29 9.341 8.859 -17.307 1.00 1.00 H new ATOM 0 HA ILE A 29 8.738 11.602 -16.724 1.00 1.00 H new ATOM 0 HB ILE A 29 10.935 10.390 -16.392 1.00 1.00 H new ATOM 0 HG12 ILE A 29 11.429 12.795 -18.167 1.00 1.00 H new ATOM 0 HG13 ILE A 29 10.507 13.012 -16.692 1.00 1.00 H new ATOM 0 HG21 ILE A 29 12.465 10.233 -18.340 1.00 1.00 H new ATOM 0 HG22 ILE A 29 11.013 9.231 -18.577 1.00 1.00 H new ATOM 0 HG23 ILE A 29 11.159 10.798 -19.409 1.00 1.00 H new ATOM 0 HD11 ILE A 29 12.926 13.386 -16.276 1.00 1.00 H new ATOM 0 HD12 ILE A 29 12.350 11.966 -15.370 1.00 1.00 H new ATOM 0 HD13 ILE A 29 13.287 11.746 -16.867 1.00 1.00 H new TER 411 ILE A 29