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 11 SER OG : rot -7:sc= 1.07 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -58:sc= 1.15 USER MOD Single : A 17 GLN : amide:sc= 0.397 K(o=0.4,f=-5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 2.25 (180deg=2.1) USER MOD Single : A 26 LYS NZ :NH3+ 155:sc= 1.3 (180deg=1.15) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.902 2.416 3.228 1.00 0.00 N ATOM 27 CA GLU A 3 6.459 3.000 1.964 1.00 0.00 C ATOM 28 C GLU A 3 5.351 2.128 1.318 1.00 0.00 C ATOM 29 O GLU A 3 4.895 1.122 1.886 1.00 0.00 O ATOM 30 CB GLU A 3 7.691 3.152 1.039 1.00 0.00 C ATOM 31 CG GLU A 3 7.597 4.368 0.104 1.00 0.00 C ATOM 32 CD GLU A 3 8.761 4.438 -0.895 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.108 3.424 -1.545 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.339 5.531 -1.085 1.00 0.00 O ATOM 0 HA GLU A 3 6.021 3.984 2.134 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.589 3.240 1.651 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.802 2.248 0.440 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.655 4.328 -0.444 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.580 5.280 0.701 1.00 0.00 H new ATOM 41 N CYS A 4 4.912 2.524 0.121 1.00 0.00 N ATOM 42 CA CYS A 4 4.649 1.657 -1.025 1.00 0.00 C ATOM 43 C CYS A 4 5.927 1.660 -1.877 1.00 0.00 C ATOM 44 O CYS A 4 6.246 2.697 -2.453 1.00 0.00 O ATOM 45 CB CYS A 4 3.472 2.214 -1.847 1.00 0.00 C ATOM 46 SG CYS A 4 2.011 2.711 -0.912 1.00 0.00 S ATOM 0 H CYS A 4 4.722 3.505 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 4 4.388 0.648 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.827 3.076 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.173 1.458 -2.573 1.00 0.00 H new ATOM 51 N VAL A 5 6.670 0.550 -1.933 1.00 0.00 N ATOM 52 CA VAL A 5 8.038 0.454 -2.479 1.00 0.00 C ATOM 53 C VAL A 5 8.104 0.982 -3.918 1.00 0.00 C ATOM 54 O VAL A 5 7.672 0.311 -4.862 1.00 0.00 O ATOM 55 CB VAL A 5 8.604 -0.980 -2.371 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.065 -1.029 -2.845 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.566 -1.488 -0.921 1.00 0.00 C ATOM 0 H VAL A 5 6.326 -0.345 -1.586 1.00 0.00 H new ATOM 0 HA VAL A 5 8.675 1.092 -1.866 1.00 0.00 H new ATOM 0 HB VAL A 5 7.979 -1.612 -3.002 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.441 -2.048 -2.760 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.121 -0.707 -3.885 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.670 -0.366 -2.227 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.971 -2.499 -0.879 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.164 -0.831 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.536 -1.495 -0.565 1.00 0.00 H new ATOM 67 N ARG A 6 8.595 2.222 -4.077 1.00 0.00 N ATOM 68 CA ARG A 6 8.571 2.999 -5.337 1.00 0.00 C ATOM 69 C ARG A 6 7.181 3.008 -6.012 1.00 0.00 C ATOM 70 O ARG A 6 7.095 3.074 -7.243 1.00 0.00 O ATOM 71 CB ARG A 6 9.699 2.522 -6.290 1.00 0.00 C ATOM 72 CG ARG A 6 11.143 2.526 -5.742 1.00 0.00 C ATOM 73 CD ARG A 6 11.911 3.861 -5.848 1.00 0.00 C ATOM 74 NE ARG A 6 11.257 5.011 -5.189 1.00 0.00 N ATOM 75 CZ ARG A 6 10.888 5.115 -3.921 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.164 4.195 -3.035 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.171 6.131 -3.516 1.00 0.00 N ATOM 0 H ARG A 6 9.035 2.732 -3.310 1.00 0.00 H new ATOM 0 HA ARG A 6 8.768 4.041 -5.085 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.463 1.507 -6.609 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.675 3.150 -7.181 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.112 2.232 -4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.712 1.761 -6.271 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.902 3.728 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.054 4.098 -6.902 1.00 0.00 H new ATOM 0 HE ARG A 6 11.067 5.820 -5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.681 3.360 -3.311 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.862 4.312 -2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.890 6.854 -4.179 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.893 6.201 -2.537 1.00 0.00 H new ATOM 91 N GLY A 7 6.104 2.857 -5.231 1.00 0.00 N ATOM 92 CA GLY A 7 4.699 2.847 -5.646 1.00 0.00 C ATOM 93 C GLY A 7 3.921 1.539 -5.417 1.00 0.00 C ATOM 94 O GLY A 7 2.693 1.586 -5.469 1.00 0.00 O ATOM 0 H GLY A 7 6.200 2.730 -4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.182 3.648 -5.117 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.656 3.087 -6.708 1.00 0.00 H new ATOM 98 N ARG A 8 4.564 0.383 -5.163 1.00 0.00 N ATOM 99 CA ARG A 8 3.908 -0.933 -5.107 1.00 0.00 C ATOM 100 C ARG A 8 4.451 -1.822 -3.987 1.00 0.00 C ATOM 101 O ARG A 8 5.459 -1.485 -3.380 1.00 0.00 O ATOM 102 CB ARG A 8 4.078 -1.593 -6.480 1.00 0.00 C ATOM 103 CG ARG A 8 5.514 -2.062 -6.790 1.00 0.00 C ATOM 104 CD ARG A 8 5.831 -2.111 -8.296 1.00 0.00 C ATOM 105 NE ARG A 8 5.639 -0.807 -8.967 1.00 0.00 N ATOM 106 CZ ARG A 8 6.258 0.334 -8.684 1.00 0.00 C ATOM 107 NH1 ARG A 8 7.274 0.405 -7.866 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.849 1.474 -9.184 1.00 0.00 N ATOM 0 H ARG A 8 5.568 0.339 -4.989 1.00 0.00 H new ATOM 0 HA ARG A 8 2.852 -0.797 -4.874 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.408 -2.450 -6.543 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.766 -0.887 -7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.221 -1.393 -6.299 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.665 -3.053 -6.362 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.862 -2.437 -8.435 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.194 -2.856 -8.772 1.00 0.00 H new ATOM 0 HE ARG A 8 4.960 -0.781 -9.727 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.624 -0.439 -7.413 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.717 1.305 -7.680 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.040 1.498 -9.804 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.340 2.338 -8.953 1.00 0.00 H new ATOM 122 N CYS A 9 3.812 -2.965 -3.727 1.00 0.00 N ATOM 123 CA CYS A 9 4.258 -3.917 -2.706 1.00 0.00 C ATOM 124 C CYS A 9 3.954 -5.380 -3.095 1.00 0.00 C ATOM 125 O CYS A 9 3.055 -5.618 -3.904 1.00 0.00 O ATOM 126 CB CYS A 9 3.616 -3.517 -1.370 1.00 0.00 C ATOM 127 SG CYS A 9 4.568 -2.257 -0.487 1.00 0.00 S ATOM 0 H CYS A 9 2.968 -3.258 -4.220 1.00 0.00 H new ATOM 0 HA CYS A 9 5.343 -3.873 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.609 -3.143 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.518 -4.401 -0.740 1.00 0.00 H new ATOM 132 N PRO A 10 4.698 -6.362 -2.544 1.00 0.00 N ATOM 133 CA PRO A 10 4.626 -7.770 -2.946 1.00 0.00 C ATOM 134 C PRO A 10 3.391 -8.491 -2.387 1.00 0.00 C ATOM 135 O PRO A 10 2.612 -7.944 -1.608 1.00 0.00 O ATOM 136 CB PRO A 10 5.929 -8.386 -2.416 1.00 0.00 C ATOM 137 CG PRO A 10 6.194 -7.585 -1.145 1.00 0.00 C ATOM 138 CD PRO A 10 5.750 -6.182 -1.549 1.00 0.00 C ATOM 0 HA PRO A 10 4.523 -7.869 -4.027 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.817 -9.450 -2.207 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.744 -8.286 -3.133 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.623 -7.965 -0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.245 -7.613 -0.858 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.380 -5.627 -0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.583 -5.613 -1.961 1.00 0.00 H new ATOM 146 N SER A 11 3.221 -9.773 -2.739 1.00 0.00 N ATOM 147 CA SER A 11 2.161 -10.673 -2.235 1.00 0.00 C ATOM 148 C SER A 11 0.722 -10.220 -2.506 1.00 0.00 C ATOM 149 O SER A 11 -0.221 -10.573 -1.795 1.00 0.00 O ATOM 150 CB SER A 11 2.394 -10.994 -0.746 1.00 0.00 C ATOM 151 OG SER A 11 2.136 -9.855 0.057 1.00 0.00 O ATOM 0 H SER A 11 3.838 -10.234 -3.407 1.00 0.00 H new ATOM 0 HA SER A 11 2.254 -11.586 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.746 -11.815 -0.440 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.422 -11.326 -0.597 1.00 0.00 H new ATOM 0 HG SER A 11 1.970 -9.080 -0.519 1.00 0.00 H new ATOM 157 N GLY A 12 0.563 -9.407 -3.544 1.00 0.00 N ATOM 158 CA GLY A 12 -0.671 -8.682 -3.847 1.00 0.00 C ATOM 159 C GLY A 12 -1.097 -7.740 -2.715 1.00 0.00 C ATOM 160 O GLY A 12 -2.273 -7.705 -2.350 1.00 0.00 O ATOM 0 H GLY A 12 1.307 -9.227 -4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.533 -8.105 -4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.470 -9.398 -4.039 1.00 0.00 H new ATOM 164 N MET A 13 -0.150 -7.033 -2.091 1.00 0.00 N ATOM 165 CA MET A 13 -0.447 -5.828 -1.311 1.00 0.00 C ATOM 166 C MET A 13 -0.884 -4.676 -2.233 1.00 0.00 C ATOM 167 O MET A 13 -0.757 -4.734 -3.456 1.00 0.00 O ATOM 168 CB MET A 13 0.789 -5.411 -0.503 1.00 0.00 C ATOM 169 CG MET A 13 1.064 -6.332 0.686 1.00 0.00 C ATOM 170 SD MET A 13 2.614 -5.951 1.542 1.00 0.00 S ATOM 171 CE MET A 13 2.628 -7.304 2.746 1.00 0.00 C ATOM 0 H MET A 13 0.840 -7.278 -2.112 1.00 0.00 H new ATOM 0 HA MET A 13 -1.266 -6.052 -0.627 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.660 -5.404 -1.159 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.653 -4.391 -0.142 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.238 -6.257 1.393 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.093 -7.365 0.338 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.521 -7.229 3.367 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.741 -7.239 3.376 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.630 -8.259 2.220 1.00 0.00 H new ATOM 181 N CYS A 14 -1.374 -3.607 -1.617 1.00 0.00 N ATOM 182 CA CYS A 14 -1.900 -2.411 -2.260 1.00 0.00 C ATOM 183 C CYS A 14 -1.475 -1.149 -1.493 1.00 0.00 C ATOM 184 O CYS A 14 -1.144 -1.208 -0.310 1.00 0.00 O ATOM 185 CB CYS A 14 -3.423 -2.561 -2.411 1.00 0.00 C ATOM 186 SG CYS A 14 -4.324 -3.403 -1.077 1.00 0.00 S ATOM 0 H CYS A 14 -1.417 -3.549 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.482 -2.295 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.849 -1.564 -2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.617 -3.099 -3.339 1.00 0.00 H new ATOM 191 N CYS A 15 -1.433 -0.011 -2.192 1.00 0.00 N ATOM 192 CA CYS A 15 -0.922 1.265 -1.692 1.00 0.00 C ATOM 193 C CYS A 15 -2.021 2.172 -1.108 1.00 0.00 C ATOM 194 O CYS A 15 -2.959 2.553 -1.817 1.00 0.00 O ATOM 195 CB CYS A 15 -0.177 1.967 -2.835 1.00 0.00 C ATOM 196 SG CYS A 15 0.739 3.437 -2.320 1.00 0.00 S ATOM 0 H CYS A 15 -1.766 0.047 -3.154 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.245 1.061 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.516 1.260 -3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.896 2.250 -3.604 1.00 0.00 H new ATOM 201 N SER A 16 -1.904 2.567 0.169 1.00 0.00 N ATOM 202 CA SER A 16 -2.739 3.648 0.710 1.00 0.00 C ATOM 203 C SER A 16 -2.314 5.016 0.160 1.00 0.00 C ATOM 204 O SER A 16 -1.142 5.262 -0.125 1.00 0.00 O ATOM 205 CB SER A 16 -2.750 3.678 2.241 1.00 0.00 C ATOM 206 OG SER A 16 -1.506 4.102 2.758 1.00 0.00 O ATOM 0 H SER A 16 -1.249 2.161 0.837 1.00 0.00 H new ATOM 0 HA SER A 16 -3.755 3.435 0.379 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.537 4.348 2.587 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.985 2.685 2.624 1.00 0.00 H new ATOM 0 HG SER A 16 -0.799 3.501 2.443 1.00 0.00 H new ATOM 212 N GLN A 17 -3.273 5.944 0.097 1.00 0.00 N ATOM 213 CA GLN A 17 -3.102 7.346 -0.303 1.00 0.00 C ATOM 214 C GLN A 17 -2.087 8.128 0.554 1.00 0.00 C ATOM 215 O GLN A 17 -1.635 9.192 0.143 1.00 0.00 O ATOM 216 CB GLN A 17 -4.481 8.037 -0.295 1.00 0.00 C ATOM 217 CG GLN A 17 -5.270 7.859 1.010 1.00 0.00 C ATOM 218 CD GLN A 17 -6.266 6.709 0.937 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.071 5.710 0.242 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.354 6.845 1.656 1.00 0.00 N ATOM 0 H GLN A 17 -4.241 5.727 0.336 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.678 7.346 -1.307 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.341 9.102 -0.479 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.075 7.646 -1.121 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.574 7.681 1.830 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.802 8.783 1.238 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.490 7.682 2.222 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.065 6.113 1.649 1.00 0.00 H new ATOM 255 N GLY A 19 0.899 6.937 1.057 1.00 0.00 N ATOM 256 CA GLY A 19 2.184 6.450 0.552 1.00 0.00 C ATOM 257 C GLY A 19 2.704 5.223 1.303 1.00 0.00 C ATOM 258 O GLY A 19 3.898 4.942 1.239 1.00 0.00 O ATOM 0 HA2 GLY A 19 2.081 6.204 -0.505 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.921 7.250 0.623 1.00 0.00 H new ATOM 262 N TYR A 20 1.830 4.506 2.023 1.00 0.00 N ATOM 263 CA TYR A 20 2.140 3.320 2.830 1.00 0.00 C ATOM 264 C TYR A 20 1.315 2.133 2.328 1.00 0.00 C ATOM 265 O TYR A 20 0.085 2.221 2.289 1.00 0.00 O ATOM 266 CB TYR A 20 1.844 3.598 4.318 1.00 0.00 C ATOM 267 CG TYR A 20 3.037 4.015 5.165 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.965 4.964 4.689 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.210 3.460 6.451 1.00 0.00 C ATOM 270 CE1 TYR A 20 5.077 5.325 5.466 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.320 3.823 7.236 1.00 0.00 C ATOM 272 CZ TYR A 20 5.265 4.747 6.737 1.00 0.00 C ATOM 273 OH TYR A 20 6.362 5.058 7.476 1.00 0.00 O ATOM 0 H TYR A 20 0.840 4.750 2.060 1.00 0.00 H new ATOM 0 HA TYR A 20 3.199 3.081 2.732 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.088 4.381 4.378 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.408 2.700 4.756 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.819 5.417 3.719 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.488 2.754 6.834 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.788 6.045 5.090 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.449 3.396 8.219 1.00 0.00 H new ATOM 0 HH TYR A 20 6.333 4.571 8.326 1.00 0.00 H new ATOM 283 N CYS A 21 1.958 1.031 1.926 1.00 0.00 N ATOM 284 CA CYS A 21 1.231 -0.148 1.451 1.00 0.00 C ATOM 285 C CYS A 21 0.750 -1.083 2.573 1.00 0.00 C ATOM 286 O CYS A 21 1.238 -1.017 3.702 1.00 0.00 O ATOM 287 CB CYS A 21 2.084 -0.903 0.435 1.00 0.00 C ATOM 288 SG CYS A 21 3.443 -1.860 1.143 1.00 0.00 S ATOM 0 H CYS A 21 2.973 0.932 1.920 1.00 0.00 H new ATOM 0 HA CYS A 21 0.321 0.217 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.439 -1.577 -0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.495 -0.186 -0.276 1.00 0.00 H new ATOM 293 N GLY A 22 -0.175 -1.980 2.226 1.00 0.00 N ATOM 294 CA GLY A 22 -0.849 -2.930 3.110 1.00 0.00 C ATOM 295 C GLY A 22 -1.866 -3.763 2.324 1.00 0.00 C ATOM 296 O GLY A 22 -1.677 -3.997 1.130 1.00 0.00 O ATOM 0 H GLY A 22 -0.492 -2.067 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.114 -3.587 3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.353 -2.394 3.914 1.00 0.00 H new ATOM 300 N LYS A 23 -2.939 -4.223 2.978 1.00 0.00 N ATOM 301 CA LYS A 23 -4.076 -4.919 2.350 1.00 0.00 C ATOM 302 C LYS A 23 -5.398 -4.412 2.933 1.00 0.00 C ATOM 303 O LYS A 23 -5.432 -3.935 4.065 1.00 0.00 O ATOM 304 CB LYS A 23 -3.948 -6.442 2.554 1.00 0.00 C ATOM 305 CG LYS A 23 -2.887 -7.086 1.645 1.00 0.00 C ATOM 306 CD LYS A 23 -2.739 -8.582 1.957 1.00 0.00 C ATOM 307 CE LYS A 23 -1.716 -9.273 1.047 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.256 -9.551 -0.304 1.00 0.00 N ATOM 0 H LYS A 23 -3.047 -4.120 3.987 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.066 -4.709 1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.696 -6.643 3.595 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.914 -6.910 2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.168 -6.954 0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.929 -6.584 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.437 -8.705 2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.707 -9.070 1.847 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.830 -8.644 0.958 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.398 -10.208 1.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.579 -10.136 -0.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.160 -10.058 -0.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.408 -8.654 -0.808 1.00 0.00 H new ATOM 322 N GLY A 24 -6.494 -4.560 2.182 1.00 0.00 N ATOM 323 CA GLY A 24 -7.849 -4.306 2.679 1.00 0.00 C ATOM 324 C GLY A 24 -8.424 -2.917 2.335 1.00 0.00 C ATOM 325 O GLY A 24 -7.891 -2.206 1.476 1.00 0.00 O ATOM 0 H GLY A 24 -6.465 -4.861 1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.516 -5.068 2.275 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.850 -4.424 3.763 1.00 0.00 H new ATOM 329 N PRO A 25 -9.546 -2.527 2.976 1.00 0.00 N ATOM 330 CA PRO A 25 -10.403 -1.407 2.563 1.00 0.00 C ATOM 331 C PRO A 25 -9.814 -0.001 2.780 1.00 0.00 C ATOM 332 O PRO A 25 -10.512 0.985 2.553 1.00 0.00 O ATOM 333 CB PRO A 25 -11.716 -1.605 3.334 1.00 0.00 C ATOM 334 CG PRO A 25 -11.271 -2.315 4.608 1.00 0.00 C ATOM 335 CD PRO A 25 -10.160 -3.228 4.099 1.00 0.00 C ATOM 0 HA PRO A 25 -10.532 -1.433 1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.202 -0.654 3.552 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.429 -2.204 2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.909 -1.613 5.359 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.084 -2.879 5.065 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.428 -3.426 4.882 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.560 -4.192 3.785 1.00 0.00 H new ATOM 343 N LYS A 26 -8.556 0.119 3.222 1.00 0.00 N ATOM 344 CA LYS A 26 -7.813 1.368 3.424 1.00 0.00 C ATOM 345 C LYS A 26 -6.489 1.407 2.628 1.00 0.00 C ATOM 346 O LYS A 26 -5.712 2.349 2.763 1.00 0.00 O ATOM 347 CB LYS A 26 -7.580 1.521 4.937 1.00 0.00 C ATOM 348 CG LYS A 26 -8.852 1.632 5.810 1.00 0.00 C ATOM 349 CD LYS A 26 -9.397 3.055 6.023 1.00 0.00 C ATOM 350 CE LYS A 26 -9.861 3.798 4.765 1.00 0.00 C ATOM 351 NZ LYS A 26 -11.034 3.186 4.098 1.00 0.00 N ATOM 0 H LYS A 26 -7.998 -0.700 3.462 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.393 2.208 3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.999 0.666 5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.971 2.409 5.103 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.636 1.028 5.354 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.639 1.195 6.786 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.236 3.000 6.717 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.622 3.650 6.506 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.104 4.826 5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.034 3.840 4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.541 3.912 3.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.715 2.432 3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.671 2.784 4.815 1.00 0.00 H new ATOM 365 N TYR A 27 -6.240 0.376 1.809 1.00 0.00 N ATOM 366 CA TYR A 27 -5.059 0.217 0.953 1.00 0.00 C ATOM 367 C TYR A 27 -5.440 -0.169 -0.479 1.00 0.00 C ATOM 368 O TYR A 27 -4.894 0.378 -1.435 1.00 0.00 O ATOM 369 CB TYR A 27 -4.130 -0.853 1.538 1.00 0.00 C ATOM 370 CG TYR A 27 -3.594 -0.540 2.923 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.293 -0.946 4.076 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.388 0.170 3.051 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.780 -0.659 5.354 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.868 0.462 4.325 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.561 0.047 5.482 1.00 0.00 C ATOM 376 OH TYR A 27 -2.047 0.325 6.709 1.00 0.00 O ATOM 0 H TYR A 27 -6.888 -0.407 1.722 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.547 1.179 0.919 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.668 -1.800 1.577 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.288 -0.993 0.861 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.227 -1.480 3.979 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.858 0.493 2.167 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.316 -0.977 6.236 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.938 1.004 4.418 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.204 0.815 6.607 1.00 0.00 H new ATOM 386 N CYS A 28 -6.378 -1.109 -0.632 1.00 0.00 N ATOM 387 CA CYS A 28 -7.006 -1.490 -1.889 1.00 0.00 C ATOM 388 C CYS A 28 -8.259 -0.621 -2.074 1.00 0.00 C ATOM 389 O CYS A 28 -8.322 0.188 -3.003 1.00 0.00 O ATOM 390 CB CYS A 28 -7.335 -2.988 -1.835 1.00 0.00 C ATOM 391 SG CYS A 28 -5.962 -4.165 -2.030 1.00 0.00 S ATOM 0 H CYS A 28 -6.733 -1.647 0.158 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.349 -1.327 -2.743 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.817 -3.191 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.069 -3.198 -2.613 1.00 0.00 H new