USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 26 LYS NZ :NH3+ -153:sc= -0.0272 (180deg=-1.69!) USER MOD Set 1.2: A 27 TYR OH : rot 30:sc= 0.241 USER MOD Single : A 11 SER OG : rot 41:sc= 0.952 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -65:sc= 1.12 USER MOD Single : A 17 GLN : amide:sc= 0.972 K(o=0.97,f=-6.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 0.724 (180deg=0.687) USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.208 1.661 2.804 1.00 0.00 N ATOM 27 CA GLU A 3 5.874 2.480 1.631 1.00 0.00 C ATOM 28 C GLU A 3 5.551 1.662 0.369 1.00 0.00 C ATOM 29 O GLU A 3 6.053 0.556 0.169 1.00 0.00 O ATOM 30 CB GLU A 3 6.996 3.490 1.336 1.00 0.00 C ATOM 31 CG GLU A 3 8.385 2.851 1.139 1.00 0.00 C ATOM 32 CD GLU A 3 9.294 3.669 0.212 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.170 4.913 0.149 1.00 0.00 O ATOM 34 OE2 GLU A 3 10.105 3.062 -0.522 1.00 0.00 O ATOM 0 HA GLU A 3 4.959 3.010 1.893 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.737 4.053 0.439 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.051 4.206 2.156 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.869 2.741 2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.263 1.849 0.728 1.00 0.00 H new ATOM 41 N CYS A 4 4.765 2.260 -0.534 1.00 0.00 N ATOM 42 CA CYS A 4 4.656 1.806 -1.917 1.00 0.00 C ATOM 43 C CYS A 4 5.983 2.115 -2.629 1.00 0.00 C ATOM 44 O CYS A 4 6.207 3.244 -3.066 1.00 0.00 O ATOM 45 CB CYS A 4 3.444 2.456 -2.600 1.00 0.00 C ATOM 46 SG CYS A 4 1.904 2.391 -1.646 1.00 0.00 S ATOM 0 H CYS A 4 4.187 3.073 -0.322 1.00 0.00 H new ATOM 0 HA CYS A 4 4.485 0.730 -1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.680 3.499 -2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.280 1.966 -3.560 1.00 0.00 H new ATOM 51 N VAL A 5 6.891 1.134 -2.685 1.00 0.00 N ATOM 52 CA VAL A 5 8.330 1.277 -2.963 1.00 0.00 C ATOM 53 C VAL A 5 8.574 1.842 -4.366 1.00 0.00 C ATOM 54 O VAL A 5 8.681 1.092 -5.340 1.00 0.00 O ATOM 55 CB VAL A 5 9.087 -0.056 -2.747 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.605 0.156 -2.863 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.814 -0.667 -1.364 1.00 0.00 C ATOM 0 H VAL A 5 6.629 0.161 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 5 8.731 1.995 -2.247 1.00 0.00 H new ATOM 0 HB VAL A 5 8.725 -0.734 -3.520 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.118 -0.793 -2.708 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.844 0.540 -3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.931 0.872 -2.109 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.368 -1.600 -1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.133 0.030 -0.589 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.747 -0.865 -1.258 1.00 0.00 H new ATOM 67 N ARG A 6 8.631 3.175 -4.475 1.00 0.00 N ATOM 68 CA ARG A 6 8.579 3.949 -5.729 1.00 0.00 C ATOM 69 C ARG A 6 7.304 3.684 -6.559 1.00 0.00 C ATOM 70 O ARG A 6 7.311 3.862 -7.771 1.00 0.00 O ATOM 71 CB ARG A 6 9.882 3.793 -6.548 1.00 0.00 C ATOM 72 CG ARG A 6 11.215 3.956 -5.785 1.00 0.00 C ATOM 73 CD ARG A 6 11.556 5.378 -5.294 1.00 0.00 C ATOM 74 NE ARG A 6 10.654 5.906 -4.249 1.00 0.00 N ATOM 75 CZ ARG A 6 10.458 5.437 -3.021 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.122 4.413 -2.551 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.550 5.980 -2.250 1.00 0.00 N ATOM 0 H ARG A 6 8.719 3.775 -3.655 1.00 0.00 H new ATOM 0 HA ARG A 6 8.511 4.999 -5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.875 2.806 -7.010 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.863 4.524 -7.357 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.197 3.292 -4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.023 3.615 -6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.576 5.379 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.537 6.056 -6.147 1.00 0.00 H new ATOM 0 HE ARG A 6 10.114 6.734 -4.502 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.818 3.946 -3.132 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.944 4.081 -1.603 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.993 6.763 -2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.400 5.620 -1.308 1.00 0.00 H new ATOM 91 N GLY A 7 6.208 3.287 -5.896 1.00 0.00 N ATOM 92 CA GLY A 7 4.848 3.264 -6.447 1.00 0.00 C ATOM 93 C GLY A 7 4.062 1.958 -6.272 1.00 0.00 C ATOM 94 O GLY A 7 2.851 1.972 -6.473 1.00 0.00 O ATOM 0 H GLY A 7 6.247 2.963 -4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.278 4.070 -5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.907 3.487 -7.512 1.00 0.00 H new ATOM 98 N ARG A 8 4.703 0.838 -5.897 1.00 0.00 N ATOM 99 CA ARG A 8 4.096 -0.498 -5.864 1.00 0.00 C ATOM 100 C ARG A 8 4.362 -1.264 -4.561 1.00 0.00 C ATOM 101 O ARG A 8 5.184 -0.853 -3.747 1.00 0.00 O ATOM 102 CB ARG A 8 4.497 -1.272 -7.135 1.00 0.00 C ATOM 103 CG ARG A 8 5.977 -1.244 -7.543 1.00 0.00 C ATOM 104 CD ARG A 8 6.909 -2.069 -6.641 1.00 0.00 C ATOM 105 NE ARG A 8 8.180 -1.362 -6.447 1.00 0.00 N ATOM 106 CZ ARG A 8 9.368 -1.569 -6.987 1.00 0.00 C ATOM 107 NH1 ARG A 8 9.643 -2.612 -7.736 1.00 0.00 N ATOM 108 NH2 ARG A 8 10.300 -0.676 -6.765 1.00 0.00 N ATOM 0 H ARG A 8 5.679 0.839 -5.602 1.00 0.00 H new ATOM 0 HA ARG A 8 3.012 -0.381 -5.866 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.204 -2.313 -7.001 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.911 -0.880 -7.967 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.065 -1.612 -8.565 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.319 -0.209 -7.546 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.432 -2.246 -5.677 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.092 -3.045 -7.090 1.00 0.00 H new ATOM 0 HE ARG A 8 8.140 -0.584 -5.788 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.922 -3.309 -7.924 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.577 -2.725 -8.130 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.095 0.143 -6.193 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.230 -0.800 -7.164 1.00 0.00 H new ATOM 122 N CYS A 9 3.678 -2.395 -4.394 1.00 0.00 N ATOM 123 CA CYS A 9 3.653 -3.221 -3.188 1.00 0.00 C ATOM 124 C CYS A 9 3.973 -4.690 -3.519 1.00 0.00 C ATOM 125 O CYS A 9 3.869 -5.082 -4.686 1.00 0.00 O ATOM 126 CB CYS A 9 2.258 -3.073 -2.561 1.00 0.00 C ATOM 127 SG CYS A 9 1.922 -1.406 -1.946 1.00 0.00 S ATOM 0 H CYS A 9 3.095 -2.780 -5.137 1.00 0.00 H new ATOM 0 HA CYS A 9 4.416 -2.894 -2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.504 -3.338 -3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.160 -3.782 -1.739 1.00 0.00 H new ATOM 132 N PRO A 10 4.358 -5.513 -2.524 1.00 0.00 N ATOM 133 CA PRO A 10 4.673 -6.924 -2.740 1.00 0.00 C ATOM 134 C PRO A 10 3.421 -7.756 -3.056 1.00 0.00 C ATOM 135 O PRO A 10 2.296 -7.376 -2.721 1.00 0.00 O ATOM 136 CB PRO A 10 5.370 -7.387 -1.456 1.00 0.00 C ATOM 137 CG PRO A 10 4.804 -6.456 -0.386 1.00 0.00 C ATOM 138 CD PRO A 10 4.614 -5.140 -1.140 1.00 0.00 C ATOM 0 HA PRO A 10 5.315 -7.060 -3.610 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.151 -8.432 -1.235 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.454 -7.298 -1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.863 -6.830 0.017 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.489 -6.344 0.455 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.782 -4.569 -0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.501 -4.512 -1.061 1.00 0.00 H new ATOM 146 N SER A 11 3.637 -8.922 -3.675 1.00 0.00 N ATOM 147 CA SER A 11 2.610 -9.864 -4.134 1.00 0.00 C ATOM 148 C SER A 11 1.737 -10.376 -2.978 1.00 0.00 C ATOM 149 O SER A 11 2.089 -11.357 -2.319 1.00 0.00 O ATOM 150 CB SER A 11 3.278 -11.029 -4.878 1.00 0.00 C ATOM 151 OG SER A 11 4.129 -11.725 -3.991 1.00 0.00 O ATOM 0 H SER A 11 4.581 -9.251 -3.880 1.00 0.00 H new ATOM 0 HA SER A 11 1.944 -9.335 -4.816 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.520 -11.703 -5.276 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.849 -10.653 -5.727 1.00 0.00 H new ATOM 0 HG SER A 11 3.695 -11.804 -3.116 1.00 0.00 H new ATOM 157 N GLY A 12 0.617 -9.690 -2.736 1.00 0.00 N ATOM 158 CA GLY A 12 -0.315 -9.947 -1.637 1.00 0.00 C ATOM 159 C GLY A 12 -0.764 -8.680 -0.900 1.00 0.00 C ATOM 160 O GLY A 12 -1.778 -8.728 -0.208 1.00 0.00 O ATOM 0 H GLY A 12 0.324 -8.910 -3.324 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.194 -10.459 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.156 -10.624 -0.924 1.00 0.00 H new ATOM 164 N MET A 13 -0.064 -7.549 -1.076 1.00 0.00 N ATOM 165 CA MET A 13 -0.442 -6.240 -0.532 1.00 0.00 C ATOM 166 C MET A 13 -0.831 -5.264 -1.649 1.00 0.00 C ATOM 167 O MET A 13 -0.517 -5.470 -2.821 1.00 0.00 O ATOM 168 CB MET A 13 0.711 -5.652 0.299 1.00 0.00 C ATOM 169 CG MET A 13 1.118 -6.512 1.499 1.00 0.00 C ATOM 170 SD MET A 13 -0.141 -6.641 2.797 1.00 0.00 S ATOM 171 CE MET A 13 0.727 -7.733 3.951 1.00 0.00 C ATOM 0 H MET A 13 0.802 -7.521 -1.614 1.00 0.00 H new ATOM 0 HA MET A 13 -1.310 -6.386 0.111 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.578 -5.516 -0.347 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.421 -4.664 0.656 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.360 -7.514 1.145 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.028 -6.098 1.934 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.095 -7.922 4.818 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.956 -8.677 3.456 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.654 -7.258 4.274 1.00 0.00 H new ATOM 181 N CYS A 14 -1.485 -4.171 -1.261 1.00 0.00 N ATOM 182 CA CYS A 14 -2.014 -3.132 -2.140 1.00 0.00 C ATOM 183 C CYS A 14 -1.609 -1.746 -1.615 1.00 0.00 C ATOM 184 O CYS A 14 -1.455 -1.566 -0.406 1.00 0.00 O ATOM 185 CB CYS A 14 -3.538 -3.285 -2.197 1.00 0.00 C ATOM 186 SG CYS A 14 -4.128 -4.937 -2.674 1.00 0.00 S ATOM 0 H CYS A 14 -1.669 -3.977 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.605 -3.233 -3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.950 -3.037 -1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.935 -2.556 -2.904 1.00 0.00 H new ATOM 191 N CYS A 15 -1.421 -0.776 -2.517 1.00 0.00 N ATOM 192 CA CYS A 15 -1.006 0.582 -2.158 1.00 0.00 C ATOM 193 C CYS A 15 -2.200 1.441 -1.714 1.00 0.00 C ATOM 194 O CYS A 15 -3.304 1.293 -2.235 1.00 0.00 O ATOM 195 CB CYS A 15 -0.296 1.226 -3.361 1.00 0.00 C ATOM 196 SG CYS A 15 0.456 2.836 -3.002 1.00 0.00 S ATOM 0 H CYS A 15 -1.553 -0.913 -3.519 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.320 0.524 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.478 0.547 -3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.014 1.345 -4.172 1.00 0.00 H new ATOM 201 N SER A 16 -1.956 2.384 -0.797 1.00 0.00 N ATOM 202 CA SER A 16 -2.943 3.357 -0.316 1.00 0.00 C ATOM 203 C SER A 16 -2.556 4.808 -0.610 1.00 0.00 C ATOM 204 O SER A 16 -1.385 5.133 -0.824 1.00 0.00 O ATOM 205 CB SER A 16 -3.173 3.169 1.184 1.00 0.00 C ATOM 206 OG SER A 16 -1.995 3.470 1.916 1.00 0.00 O ATOM 0 H SER A 16 -1.042 2.494 -0.357 1.00 0.00 H new ATOM 0 HA SER A 16 -3.865 3.164 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.987 3.814 1.515 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.478 2.142 1.384 1.00 0.00 H new ATOM 0 HG SER A 16 -1.295 2.823 1.689 1.00 0.00 H new ATOM 212 N GLN A 17 -3.544 5.705 -0.523 1.00 0.00 N ATOM 213 CA GLN A 17 -3.398 7.157 -0.699 1.00 0.00 C ATOM 214 C GLN A 17 -2.415 7.807 0.290 1.00 0.00 C ATOM 215 O GLN A 17 -1.933 8.909 0.049 1.00 0.00 O ATOM 216 CB GLN A 17 -4.779 7.843 -0.623 1.00 0.00 C ATOM 217 CG GLN A 17 -5.483 7.784 0.745 1.00 0.00 C ATOM 218 CD GLN A 17 -6.396 6.575 0.883 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.997 5.434 0.699 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.651 6.786 1.217 1.00 0.00 N ATOM 0 H GLN A 17 -4.505 5.431 -0.320 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.965 7.304 -1.689 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.660 8.889 -0.904 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.432 7.386 -1.366 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.732 7.759 1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.067 8.693 0.888 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.985 7.738 1.371 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.290 5.998 1.322 1.00 0.00 H new ATOM 255 N GLY A 19 0.536 6.638 0.721 1.00 0.00 N ATOM 256 CA GLY A 19 1.842 6.234 0.194 1.00 0.00 C ATOM 257 C GLY A 19 2.333 4.893 0.750 1.00 0.00 C ATOM 258 O GLY A 19 3.506 4.558 0.577 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.783 6.169 -0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.575 7.006 0.428 1.00 0.00 H new ATOM 262 N TYR A 20 1.455 4.129 1.416 1.00 0.00 N ATOM 263 CA TYR A 20 1.808 2.936 2.186 1.00 0.00 C ATOM 264 C TYR A 20 1.035 1.702 1.722 1.00 0.00 C ATOM 265 O TYR A 20 -0.139 1.804 1.352 1.00 0.00 O ATOM 266 CB TYR A 20 1.583 3.212 3.683 1.00 0.00 C ATOM 267 CG TYR A 20 2.606 4.158 4.289 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.956 3.781 4.288 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.236 5.400 4.840 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.950 4.635 4.785 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.219 6.248 5.391 1.00 0.00 C ATOM 272 CZ TYR A 20 4.579 5.862 5.362 1.00 0.00 C ATOM 273 OH TYR A 20 5.538 6.632 5.940 1.00 0.00 O ATOM 0 H TYR A 20 0.456 4.332 1.432 1.00 0.00 H new ATOM 0 HA TYR A 20 2.862 2.715 2.017 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.587 3.632 3.820 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.608 2.267 4.226 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.236 2.814 3.897 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.199 5.703 4.841 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.991 4.353 4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.934 7.191 5.834 1.00 0.00 H new ATOM 0 HH TYR A 20 5.131 7.450 6.295 1.00 0.00 H new ATOM 283 N CYS A 21 1.700 0.544 1.771 1.00 0.00 N ATOM 284 CA CYS A 21 1.140 -0.756 1.424 1.00 0.00 C ATOM 285 C CYS A 21 0.339 -1.375 2.577 1.00 0.00 C ATOM 286 O CYS A 21 0.602 -1.105 3.749 1.00 0.00 O ATOM 287 CB CYS A 21 2.289 -1.700 1.048 1.00 0.00 C ATOM 288 SG CYS A 21 3.232 -1.192 -0.407 1.00 0.00 S ATOM 0 H CYS A 21 2.676 0.489 2.064 1.00 0.00 H new ATOM 0 HA CYS A 21 0.454 -0.614 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.969 -1.780 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.881 -2.695 0.872 1.00 0.00 H new ATOM 293 N GLY A 22 -0.590 -2.274 2.237 1.00 0.00 N ATOM 294 CA GLY A 22 -1.332 -3.080 3.208 1.00 0.00 C ATOM 295 C GLY A 22 -2.445 -3.918 2.576 1.00 0.00 C ATOM 296 O GLY A 22 -2.493 -4.103 1.358 1.00 0.00 O ATOM 0 H GLY A 22 -0.850 -2.464 1.269 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.638 -3.742 3.726 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.766 -2.421 3.960 1.00 0.00 H new ATOM 300 N LYS A 23 -3.349 -4.416 3.428 1.00 0.00 N ATOM 301 CA LYS A 23 -4.610 -5.080 3.072 1.00 0.00 C ATOM 302 C LYS A 23 -5.754 -4.585 3.965 1.00 0.00 C ATOM 303 O LYS A 23 -5.529 -3.824 4.904 1.00 0.00 O ATOM 304 CB LYS A 23 -4.434 -6.615 3.130 1.00 0.00 C ATOM 305 CG LYS A 23 -3.870 -7.230 1.836 1.00 0.00 C ATOM 306 CD LYS A 23 -4.709 -6.863 0.601 1.00 0.00 C ATOM 307 CE LYS A 23 -4.821 -8.002 -0.412 1.00 0.00 C ATOM 308 NZ LYS A 23 -5.907 -7.729 -1.380 1.00 0.00 N ATOM 0 H LYS A 23 -3.214 -4.364 4.438 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.879 -4.821 2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.770 -6.863 3.958 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.399 -7.073 3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.845 -6.888 1.691 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.833 -8.315 1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.709 -6.572 0.923 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.266 -5.995 0.114 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.875 -8.121 -0.941 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.016 -8.941 0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.894 -8.450 -2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.824 -7.756 -0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.768 -6.789 -1.802 1.00 0.00 H new ATOM 322 N GLY A 24 -6.986 -4.985 3.642 1.00 0.00 N ATOM 323 CA GLY A 24 -8.204 -4.428 4.228 1.00 0.00 C ATOM 324 C GLY A 24 -8.663 -3.116 3.563 1.00 0.00 C ATOM 325 O GLY A 24 -8.043 -2.651 2.595 1.00 0.00 O ATOM 0 H GLY A 24 -7.167 -5.717 2.955 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.004 -5.164 4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.037 -4.249 5.290 1.00 0.00 H new ATOM 329 N PRO A 25 -9.755 -2.509 4.077 1.00 0.00 N ATOM 330 CA PRO A 25 -10.434 -1.352 3.490 1.00 0.00 C ATOM 331 C PRO A 25 -9.514 -0.211 3.058 1.00 0.00 C ATOM 332 O PRO A 25 -9.598 0.246 1.920 1.00 0.00 O ATOM 333 CB PRO A 25 -11.467 -0.908 4.530 1.00 0.00 C ATOM 334 CG PRO A 25 -11.850 -2.227 5.193 1.00 0.00 C ATOM 335 CD PRO A 25 -10.528 -2.998 5.214 1.00 0.00 C ATOM 0 HA PRO A 25 -10.897 -1.644 2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.046 -0.201 5.245 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.326 -0.421 4.068 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.244 -2.074 6.198 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.617 -2.756 4.627 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.994 -2.830 6.149 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.702 -4.071 5.134 1.00 0.00 H new ATOM 343 N LYS A 26 -8.596 0.199 3.943 1.00 0.00 N ATOM 344 CA LYS A 26 -7.617 1.271 3.738 1.00 0.00 C ATOM 345 C LYS A 26 -6.645 1.069 2.562 1.00 0.00 C ATOM 346 O LYS A 26 -5.949 2.020 2.221 1.00 0.00 O ATOM 347 CB LYS A 26 -6.791 1.435 5.023 1.00 0.00 C ATOM 348 CG LYS A 26 -7.498 2.180 6.161 1.00 0.00 C ATOM 349 CD LYS A 26 -6.542 2.503 7.325 1.00 0.00 C ATOM 350 CE LYS A 26 -5.643 3.733 7.098 1.00 0.00 C ATOM 351 NZ LYS A 26 -4.462 3.475 6.236 1.00 0.00 N ATOM 0 H LYS A 26 -8.513 -0.229 4.865 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.204 2.155 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.504 0.446 5.380 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.870 1.965 4.779 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.926 3.106 5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.326 1.575 6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.132 2.663 8.228 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.908 1.635 7.508 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.240 4.527 6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.299 4.101 8.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.701 4.140 6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.131 2.500 6.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.726 3.604 5.238 1.00 0.00 H new ATOM 365 N TYR A 27 -6.549 -0.136 1.988 1.00 0.00 N ATOM 366 CA TYR A 27 -5.492 -0.482 1.030 1.00 0.00 C ATOM 367 C TYR A 27 -6.011 -1.231 -0.201 1.00 0.00 C ATOM 368 O TYR A 27 -5.497 -1.016 -1.292 1.00 0.00 O ATOM 369 CB TYR A 27 -4.423 -1.323 1.742 1.00 0.00 C ATOM 370 CG TYR A 27 -3.797 -0.656 2.955 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.663 0.163 2.804 1.00 0.00 C ATOM 372 CD2 TYR A 27 -4.362 -0.830 4.231 1.00 0.00 C ATOM 373 CE1 TYR A 27 -2.132 0.853 3.910 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.838 -0.144 5.342 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.739 0.721 5.177 1.00 0.00 C ATOM 376 OH TYR A 27 -2.299 1.462 6.233 1.00 0.00 O ATOM 0 H TYR A 27 -7.201 -0.898 2.174 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.068 0.454 0.665 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.870 -2.267 2.053 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.635 -1.564 1.029 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.198 0.263 1.835 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.204 -1.495 4.359 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.262 1.482 3.789 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.278 -0.280 6.319 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.942 2.315 5.908 1.00 0.00 H new ATOM 386 N CYS A 28 -7.000 -2.120 -0.039 1.00 0.00 N ATOM 387 CA CYS A 28 -7.490 -2.966 -1.131 1.00 0.00 C ATOM 388 C CYS A 28 -8.987 -3.316 -1.058 1.00 0.00 C ATOM 389 O CYS A 28 -9.436 -4.217 -1.765 1.00 0.00 O ATOM 390 CB CYS A 28 -6.638 -4.241 -1.172 1.00 0.00 C ATOM 391 SG CYS A 28 -6.132 -4.675 -2.854 1.00 0.00 S ATOM 0 H CYS A 28 -7.480 -2.271 0.848 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.390 -2.388 -2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.752 -4.103 -0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.203 -5.067 -0.740 1.00 0.00 H new