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 Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -89:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= 0.929 K(o=0.93,f=-6.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 156:sc= 1.15 (180deg=0.659) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00622) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.334 3.604 2.831 1.00 0.00 N ATOM 27 CA GLU A 3 5.736 3.942 1.535 1.00 0.00 C ATOM 28 C GLU A 3 5.033 2.751 0.843 1.00 0.00 C ATOM 29 O GLU A 3 4.792 1.679 1.418 1.00 0.00 O ATOM 30 CB GLU A 3 6.781 4.623 0.623 1.00 0.00 C ATOM 31 CG GLU A 3 7.433 5.882 1.211 1.00 0.00 C ATOM 32 CD GLU A 3 8.617 6.290 0.334 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.404 6.702 -0.829 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.776 6.087 0.757 1.00 0.00 O ATOM 0 HA GLU A 3 4.935 4.655 1.731 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.564 3.901 0.391 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.301 4.887 -0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.706 6.693 1.262 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.769 5.690 2.230 1.00 0.00 H new ATOM 41 N CYS A 4 4.612 2.976 -0.402 1.00 0.00 N ATOM 42 CA CYS A 4 4.627 1.984 -1.472 1.00 0.00 C ATOM 43 C CYS A 4 6.042 1.953 -2.067 1.00 0.00 C ATOM 44 O CYS A 4 6.619 3.006 -2.340 1.00 0.00 O ATOM 45 CB CYS A 4 3.576 2.357 -2.528 1.00 0.00 C ATOM 46 SG CYS A 4 1.957 2.821 -1.861 1.00 0.00 S ATOM 0 H CYS A 4 4.242 3.878 -0.700 1.00 0.00 H new ATOM 0 HA CYS A 4 4.377 0.992 -1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.959 3.186 -3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.446 1.512 -3.204 1.00 0.00 H new ATOM 51 N VAL A 5 6.621 0.764 -2.255 1.00 0.00 N ATOM 52 CA VAL A 5 8.070 0.550 -2.433 1.00 0.00 C ATOM 53 C VAL A 5 8.559 1.104 -3.779 1.00 0.00 C ATOM 54 O VAL A 5 8.598 0.392 -4.787 1.00 0.00 O ATOM 55 CB VAL A 5 8.433 -0.942 -2.265 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.958 -1.132 -2.249 1.00 0.00 C ATOM 57 CG2 VAL A 5 7.881 -1.519 -0.951 1.00 0.00 C ATOM 0 H VAL A 5 6.085 -0.103 -2.289 1.00 0.00 H new ATOM 0 HA VAL A 5 8.588 1.106 -1.651 1.00 0.00 H new ATOM 0 HB VAL A 5 7.987 -1.465 -3.111 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.192 -2.190 -2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.380 -0.771 -3.187 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.386 -0.570 -1.419 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.158 -2.570 -0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.298 -0.968 -0.108 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.795 -1.428 -0.942 1.00 0.00 H new ATOM 67 N ARG A 6 8.897 2.401 -3.813 1.00 0.00 N ATOM 68 CA ARG A 6 8.969 3.218 -5.040 1.00 0.00 C ATOM 69 C ARG A 6 7.685 3.076 -5.881 1.00 0.00 C ATOM 70 O ARG A 6 7.732 2.904 -7.094 1.00 0.00 O ATOM 71 CB ARG A 6 10.262 2.931 -5.836 1.00 0.00 C ATOM 72 CG ARG A 6 11.565 3.057 -5.028 1.00 0.00 C ATOM 73 CD ARG A 6 11.884 4.500 -4.598 1.00 0.00 C ATOM 74 NE ARG A 6 12.054 4.611 -3.136 1.00 0.00 N ATOM 75 CZ ARG A 6 11.243 5.184 -2.254 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.173 5.851 -2.616 1.00 0.00 N ATOM 77 NH2 ARG A 6 11.505 5.082 -0.977 1.00 0.00 N ATOM 0 H ARG A 6 9.134 2.926 -2.971 1.00 0.00 H new ATOM 0 HA ARG A 6 9.026 4.267 -4.751 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.202 1.923 -6.245 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.309 3.616 -6.682 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.495 2.429 -4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.392 2.673 -5.625 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.794 4.835 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.081 5.162 -4.922 1.00 0.00 H new ATOM 0 HE ARG A 6 12.903 4.194 -2.754 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.940 5.943 -3.605 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.574 6.277 -1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.327 4.565 -0.665 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.887 5.519 -0.293 1.00 0.00 H new ATOM 91 N GLY A 7 6.533 3.099 -5.198 1.00 0.00 N ATOM 92 CA GLY A 7 5.187 3.025 -5.775 1.00 0.00 C ATOM 93 C GLY A 7 4.555 1.627 -5.771 1.00 0.00 C ATOM 94 O GLY A 7 3.365 1.506 -6.052 1.00 0.00 O ATOM 0 H GLY A 7 6.515 3.173 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.535 3.704 -5.225 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.228 3.385 -6.803 1.00 0.00 H new ATOM 98 N ARG A 8 5.319 0.573 -5.450 1.00 0.00 N ATOM 99 CA ARG A 8 4.929 -0.830 -5.645 1.00 0.00 C ATOM 100 C ARG A 8 4.489 -1.526 -4.346 1.00 0.00 C ATOM 101 O ARG A 8 4.651 -1.000 -3.242 1.00 0.00 O ATOM 102 CB ARG A 8 6.115 -1.566 -6.290 1.00 0.00 C ATOM 103 CG ARG A 8 6.505 -1.013 -7.679 1.00 0.00 C ATOM 104 CD ARG A 8 7.895 -1.491 -8.114 1.00 0.00 C ATOM 105 NE ARG A 8 8.916 -0.976 -7.188 1.00 0.00 N ATOM 106 CZ ARG A 8 10.200 -1.269 -7.109 1.00 0.00 C ATOM 107 NH1 ARG A 8 10.811 -2.019 -7.995 1.00 0.00 N ATOM 108 NH2 ARG A 8 10.871 -0.792 -6.092 1.00 0.00 N ATOM 0 H ARG A 8 6.247 0.675 -5.038 1.00 0.00 H new ATOM 0 HA ARG A 8 4.054 -0.858 -6.295 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.977 -1.499 -5.627 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.867 -2.623 -6.386 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.766 -1.327 -8.416 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.487 0.077 -7.654 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.925 -2.580 -8.132 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.106 -1.149 -9.127 1.00 0.00 H new ATOM 0 HE ARG A 8 8.582 -0.293 -6.508 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.291 -2.401 -8.785 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.806 -2.220 -7.894 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.399 -0.216 -5.395 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.866 -0.997 -5.996 1.00 0.00 H new ATOM 122 N CYS A 9 3.978 -2.748 -4.509 1.00 0.00 N ATOM 123 CA CYS A 9 3.545 -3.666 -3.457 1.00 0.00 C ATOM 124 C CYS A 9 3.913 -5.117 -3.813 1.00 0.00 C ATOM 125 O CYS A 9 4.032 -5.429 -5.000 1.00 0.00 O ATOM 126 CB CYS A 9 2.019 -3.573 -3.334 1.00 0.00 C ATOM 127 SG CYS A 9 1.391 -2.164 -2.404 1.00 0.00 S ATOM 0 H CYS A 9 3.848 -3.147 -5.439 1.00 0.00 H new ATOM 0 HA CYS A 9 4.038 -3.393 -2.524 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.594 -3.540 -4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.655 -4.486 -2.863 1.00 0.00 H new ATOM 132 N PRO A 10 4.020 -6.023 -2.821 1.00 0.00 N ATOM 133 CA PRO A 10 4.058 -7.463 -3.063 1.00 0.00 C ATOM 134 C PRO A 10 2.678 -8.015 -3.454 1.00 0.00 C ATOM 135 O PRO A 10 1.639 -7.401 -3.191 1.00 0.00 O ATOM 136 CB PRO A 10 4.571 -8.070 -1.753 1.00 0.00 C ATOM 137 CG PRO A 10 4.022 -7.112 -0.701 1.00 0.00 C ATOM 138 CD PRO A 10 4.103 -5.750 -1.391 1.00 0.00 C ATOM 0 HA PRO A 10 4.704 -7.716 -3.904 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.204 -9.086 -1.606 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.660 -8.118 -1.728 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.998 -7.362 -0.424 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.615 -7.136 0.213 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.289 -5.100 -1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.035 -5.241 -1.144 1.00 0.00 H new ATOM 146 N SER A 11 2.685 -9.205 -4.065 1.00 0.00 N ATOM 147 CA SER A 11 1.541 -9.905 -4.657 1.00 0.00 C ATOM 148 C SER A 11 0.377 -10.113 -3.677 1.00 0.00 C ATOM 149 O SER A 11 0.334 -11.103 -2.950 1.00 0.00 O ATOM 150 CB SER A 11 2.018 -11.250 -5.224 1.00 0.00 C ATOM 151 OG SER A 11 3.096 -11.049 -6.118 1.00 0.00 O ATOM 0 H SER A 11 3.548 -9.740 -4.165 1.00 0.00 H new ATOM 0 HA SER A 11 1.147 -9.273 -5.453 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.328 -11.906 -4.411 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.196 -11.747 -5.740 1.00 0.00 H new ATOM 0 HG SER A 11 3.393 -11.913 -6.472 1.00 0.00 H new ATOM 157 N GLY A 12 -0.573 -9.173 -3.677 1.00 0.00 N ATOM 158 CA GLY A 12 -1.787 -9.199 -2.858 1.00 0.00 C ATOM 159 C GLY A 12 -1.940 -8.005 -1.911 1.00 0.00 C ATOM 160 O GLY A 12 -3.027 -7.838 -1.353 1.00 0.00 O ATOM 0 H GLY A 12 -0.515 -8.344 -4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.654 -9.237 -3.517 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.794 -10.116 -2.270 1.00 0.00 H new ATOM 164 N MET A 13 -0.896 -7.177 -1.737 1.00 0.00 N ATOM 165 CA MET A 13 -1.011 -5.862 -1.096 1.00 0.00 C ATOM 166 C MET A 13 -1.351 -4.769 -2.124 1.00 0.00 C ATOM 167 O MET A 13 -1.240 -4.969 -3.332 1.00 0.00 O ATOM 168 CB MET A 13 0.290 -5.504 -0.366 1.00 0.00 C ATOM 169 CG MET A 13 0.575 -6.394 0.844 1.00 0.00 C ATOM 170 SD MET A 13 1.929 -5.779 1.878 1.00 0.00 S ATOM 171 CE MET A 13 1.945 -7.069 3.147 1.00 0.00 C ATOM 0 H MET A 13 0.052 -7.404 -2.038 1.00 0.00 H new ATOM 0 HA MET A 13 -1.823 -5.917 -0.371 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.122 -5.578 -1.066 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.240 -4.465 -0.039 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.328 -6.474 1.449 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.818 -7.399 0.499 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.725 -6.852 3.876 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.978 -7.098 3.648 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.142 -8.035 2.682 1.00 0.00 H new ATOM 181 N CYS A 14 -1.739 -3.595 -1.621 1.00 0.00 N ATOM 182 CA CYS A 14 -2.265 -2.465 -2.386 1.00 0.00 C ATOM 183 C CYS A 14 -1.666 -1.144 -1.890 1.00 0.00 C ATOM 184 O CYS A 14 -1.468 -0.954 -0.687 1.00 0.00 O ATOM 185 CB CYS A 14 -3.792 -2.433 -2.242 1.00 0.00 C ATOM 186 SG CYS A 14 -4.631 -3.986 -2.637 1.00 0.00 S ATOM 0 H CYS A 14 -1.692 -3.398 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.992 -2.588 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.039 -2.154 -1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.186 -1.650 -2.889 1.00 0.00 H new ATOM 191 N CYS A 15 -1.385 -0.231 -2.826 1.00 0.00 N ATOM 192 CA CYS A 15 -0.861 1.103 -2.548 1.00 0.00 C ATOM 193 C CYS A 15 -2.010 2.061 -2.206 1.00 0.00 C ATOM 194 O CYS A 15 -2.810 2.404 -3.077 1.00 0.00 O ATOM 195 CB CYS A 15 -0.043 1.588 -3.754 1.00 0.00 C ATOM 196 SG CYS A 15 0.789 3.172 -3.487 1.00 0.00 S ATOM 0 H CYS A 15 -1.520 -0.408 -3.821 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.200 1.073 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.704 0.834 -4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.704 1.677 -4.617 1.00 0.00 H new ATOM 201 N SER A 16 -2.126 2.454 -0.932 1.00 0.00 N ATOM 202 CA SER A 16 -3.175 3.371 -0.471 1.00 0.00 C ATOM 203 C SER A 16 -2.964 4.815 -0.950 1.00 0.00 C ATOM 204 O SER A 16 -1.848 5.243 -1.253 1.00 0.00 O ATOM 205 CB SER A 16 -3.283 3.347 1.057 1.00 0.00 C ATOM 206 OG SER A 16 -2.110 3.863 1.661 1.00 0.00 O ATOM 0 H SER A 16 -1.496 2.145 -0.192 1.00 0.00 H new ATOM 0 HA SER A 16 -4.105 3.014 -0.913 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.146 3.933 1.373 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.451 2.325 1.396 1.00 0.00 H new ATOM 0 HG SER A 16 -1.467 3.137 1.801 1.00 0.00 H new ATOM 212 N GLN A 17 -4.041 5.610 -0.901 1.00 0.00 N ATOM 213 CA GLN A 17 -4.061 7.049 -1.190 1.00 0.00 C ATOM 214 C GLN A 17 -3.122 7.878 -0.293 1.00 0.00 C ATOM 215 O GLN A 17 -2.795 9.013 -0.627 1.00 0.00 O ATOM 216 CB GLN A 17 -5.507 7.582 -1.097 1.00 0.00 C ATOM 217 CG GLN A 17 -6.162 7.494 0.295 1.00 0.00 C ATOM 218 CD GLN A 17 -6.934 6.198 0.504 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.396 5.102 0.440 1.00 0.00 O ATOM 220 NE2 GLN A 17 -8.224 6.277 0.759 1.00 0.00 N ATOM 0 H GLN A 17 -4.962 5.252 -0.648 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.682 7.166 -2.205 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.512 8.624 -1.416 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.125 7.029 -1.805 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.391 7.579 1.060 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.837 8.339 0.428 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.678 7.189 0.814 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.769 5.426 0.902 1.00 0.00 H new ATOM 255 N GLY A 19 -0.020 7.060 0.110 1.00 0.00 N ATOM 256 CA GLY A 19 1.311 6.751 -0.415 1.00 0.00 C ATOM 257 C GLY A 19 1.971 5.562 0.287 1.00 0.00 C ATOM 258 O GLY A 19 3.189 5.417 0.220 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.234 6.539 -1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.950 7.628 -0.309 1.00 0.00 H new ATOM 262 N TYR A 20 1.179 4.728 0.973 1.00 0.00 N ATOM 263 CA TYR A 20 1.628 3.621 1.818 1.00 0.00 C ATOM 264 C TYR A 20 1.007 2.301 1.354 1.00 0.00 C ATOM 265 O TYR A 20 -0.216 2.214 1.198 1.00 0.00 O ATOM 266 CB TYR A 20 1.303 3.927 3.295 1.00 0.00 C ATOM 267 CG TYR A 20 2.522 4.204 4.157 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.383 5.272 3.835 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.783 3.413 5.294 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.518 5.527 4.625 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.905 3.678 6.103 1.00 0.00 C ATOM 272 CZ TYR A 20 4.779 4.734 5.761 1.00 0.00 C ATOM 273 OH TYR A 20 5.893 4.969 6.503 1.00 0.00 O ATOM 0 H TYR A 20 0.163 4.813 0.951 1.00 0.00 H new ATOM 0 HA TYR A 20 2.709 3.513 1.728 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.638 4.790 3.338 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.758 3.083 3.718 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.171 5.896 2.980 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.119 2.599 5.546 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.190 6.330 4.361 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.096 3.077 6.980 1.00 0.00 H new ATOM 0 HH TYR A 20 5.927 4.338 7.252 1.00 0.00 H new ATOM 283 N CYS A 21 1.842 1.280 1.130 1.00 0.00 N ATOM 284 CA CYS A 21 1.404 -0.063 0.742 1.00 0.00 C ATOM 285 C CYS A 21 0.992 -0.920 1.956 1.00 0.00 C ATOM 286 O CYS A 21 1.639 -0.847 3.004 1.00 0.00 O ATOM 287 CB CYS A 21 2.539 -0.733 -0.037 1.00 0.00 C ATOM 288 SG CYS A 21 2.195 -2.423 -0.559 1.00 0.00 S ATOM 0 H CYS A 21 2.855 1.366 1.215 1.00 0.00 H new ATOM 0 HA CYS A 21 0.515 0.025 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.761 -0.132 -0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.436 -0.733 0.582 1.00 0.00 H new ATOM 293 N GLY A 22 -0.024 -1.778 1.796 1.00 0.00 N ATOM 294 CA GLY A 22 -0.493 -2.708 2.831 1.00 0.00 C ATOM 295 C GLY A 22 -1.665 -3.577 2.357 1.00 0.00 C ATOM 296 O GLY A 22 -1.926 -3.659 1.157 1.00 0.00 O ATOM 0 H GLY A 22 -0.553 -1.846 0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.332 -3.352 3.136 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.798 -2.142 3.711 1.00 0.00 H new ATOM 300 N LYS A 23 -2.371 -4.239 3.285 1.00 0.00 N ATOM 301 CA LYS A 23 -3.561 -5.061 2.997 1.00 0.00 C ATOM 302 C LYS A 23 -4.685 -4.816 4.014 1.00 0.00 C ATOM 303 O LYS A 23 -4.439 -4.265 5.086 1.00 0.00 O ATOM 304 CB LYS A 23 -3.139 -6.541 2.912 1.00 0.00 C ATOM 305 CG LYS A 23 -4.247 -7.413 2.312 1.00 0.00 C ATOM 306 CD LYS A 23 -3.737 -8.758 1.779 1.00 0.00 C ATOM 307 CE LYS A 23 -4.836 -9.514 1.015 1.00 0.00 C ATOM 308 NZ LYS A 23 -5.362 -8.720 -0.123 1.00 0.00 N ATOM 0 H LYS A 23 -2.129 -4.219 4.276 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.980 -4.769 2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.238 -6.628 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.888 -6.906 3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.008 -7.595 3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.730 -6.868 1.501 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.884 -8.590 1.121 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.383 -9.369 2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.438 -10.459 0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.651 -9.757 1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.772 -9.360 -0.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.096 -8.067 0.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.588 -8.175 -0.554 1.00 0.00 H new ATOM 322 N GLY A 24 -5.916 -5.212 3.675 1.00 0.00 N ATOM 323 CA GLY A 24 -7.116 -4.938 4.469 1.00 0.00 C ATOM 324 C GLY A 24 -7.783 -3.600 4.106 1.00 0.00 C ATOM 325 O GLY A 24 -7.373 -2.950 3.137 1.00 0.00 O ATOM 0 H GLY A 24 -6.109 -5.742 2.825 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.833 -5.746 4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.852 -4.931 5.526 1.00 0.00 H new ATOM 329 N PRO A 25 -8.821 -3.184 4.863 1.00 0.00 N ATOM 330 CA PRO A 25 -9.669 -2.024 4.577 1.00 0.00 C ATOM 331 C PRO A 25 -8.930 -0.755 4.140 1.00 0.00 C ATOM 332 O PRO A 25 -9.282 -0.158 3.127 1.00 0.00 O ATOM 333 CB PRO A 25 -10.508 -1.812 5.839 1.00 0.00 C ATOM 334 CG PRO A 25 -10.692 -3.238 6.347 1.00 0.00 C ATOM 335 CD PRO A 25 -9.354 -3.900 6.017 1.00 0.00 C ATOM 0 HA PRO A 25 -10.281 -2.233 3.700 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -9.996 -1.183 6.567 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.462 -1.332 5.618 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.900 -3.261 7.417 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.523 -3.739 5.850 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.670 -3.839 6.863 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.488 -4.958 5.791 1.00 0.00 H new ATOM 343 N LYS A 26 -7.876 -0.375 4.872 1.00 0.00 N ATOM 344 CA LYS A 26 -7.048 0.814 4.636 1.00 0.00 C ATOM 345 C LYS A 26 -6.232 0.806 3.329 1.00 0.00 C ATOM 346 O LYS A 26 -5.600 1.813 3.025 1.00 0.00 O ATOM 347 CB LYS A 26 -6.118 0.999 5.855 1.00 0.00 C ATOM 348 CG LYS A 26 -5.936 2.457 6.299 1.00 0.00 C ATOM 349 CD LYS A 26 -7.241 3.054 6.854 1.00 0.00 C ATOM 350 CE LYS A 26 -6.994 4.338 7.647 1.00 0.00 C ATOM 351 NZ LYS A 26 -6.414 5.415 6.811 1.00 0.00 N ATOM 0 H LYS A 26 -7.563 -0.912 5.681 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.733 1.653 4.513 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.517 0.425 6.691 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.140 0.580 5.618 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.159 2.510 7.062 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.594 3.054 5.454 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.923 3.263 6.030 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.731 2.321 7.495 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.934 4.682 8.078 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.322 4.125 8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.281 6.269 7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.496 5.105 6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.058 5.627 6.023 1.00 0.00 H new ATOM 365 N TYR A 27 -6.221 -0.303 2.580 1.00 0.00 N ATOM 366 CA TYR A 27 -5.352 -0.497 1.414 1.00 0.00 C ATOM 367 C TYR A 27 -6.060 -1.197 0.248 1.00 0.00 C ATOM 368 O TYR A 27 -6.069 -0.681 -0.866 1.00 0.00 O ATOM 369 CB TYR A 27 -4.119 -1.309 1.837 1.00 0.00 C ATOM 370 CG TYR A 27 -3.318 -0.734 2.991 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.315 0.216 2.738 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.541 -1.180 4.307 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.541 0.722 3.799 1.00 0.00 C ATOM 374 CE2 TYR A 27 -2.756 -0.694 5.370 1.00 0.00 C ATOM 375 CZ TYR A 27 -1.754 0.268 5.115 1.00 0.00 C ATOM 376 OH TYR A 27 -0.982 0.749 6.127 1.00 0.00 O ATOM 0 H TYR A 27 -6.825 -1.103 2.770 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.061 0.490 1.055 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.444 -2.313 2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.459 -1.409 0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.138 0.558 1.729 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.321 -1.901 4.503 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.780 1.462 3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.919 -1.055 6.375 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.257 0.337 6.972 1.00 0.00 H new ATOM 386 N CYS A 28 -6.620 -2.386 0.498 1.00 0.00 N ATOM 387 CA CYS A 28 -7.177 -3.309 -0.486 1.00 0.00 C ATOM 388 C CYS A 28 -8.681 -3.569 -0.302 1.00 0.00 C ATOM 389 O CYS A 28 -9.260 -4.346 -1.060 1.00 0.00 O ATOM 390 CB CYS A 28 -6.466 -4.660 -0.317 1.00 0.00 C ATOM 391 SG CYS A 28 -4.735 -4.841 -0.798 1.00 0.00 S ATOM 0 H CYS A 28 -6.699 -2.747 1.449 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.032 -2.857 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.540 -4.935 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.037 -5.398 -0.880 1.00 0.00 H new