USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 153 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 17 GLN : amide:sc= 1.82 K(o=3.1,f=-19!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -173:sc= 1.24 (180deg=0) USER MOD Single : A 11 SER OG : rot -111:sc= 0.195 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= 1.25 (180deg=1.14) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.382 0.783 4.867 1.00 0.00 N ATOM 27 CA GLU A 3 6.257 1.504 3.605 1.00 0.00 C ATOM 28 C GLU A 3 6.938 0.825 2.417 1.00 0.00 C ATOM 29 O GLU A 3 7.907 0.081 2.540 1.00 0.00 O ATOM 30 CB GLU A 3 6.761 2.935 3.825 1.00 0.00 C ATOM 31 CG GLU A 3 5.674 3.801 4.475 1.00 0.00 C ATOM 32 CD GLU A 3 4.804 3.034 5.481 1.00 0.00 C ATOM 33 OE1 GLU A 3 5.299 2.707 6.586 1.00 0.00 O ATOM 34 OE2 GLU A 3 3.666 2.644 5.120 1.00 0.00 O ATOM 0 HA GLU A 3 5.204 1.510 3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.648 2.920 4.459 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.058 3.371 2.871 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.145 4.643 4.982 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.035 4.215 3.695 1.00 0.00 H new ATOM 41 N CYS A 4 6.375 1.068 1.237 1.00 0.00 N ATOM 42 CA CYS A 4 6.539 0.135 0.138 1.00 0.00 C ATOM 43 C CYS A 4 7.778 0.422 -0.707 1.00 0.00 C ATOM 44 O CYS A 4 8.235 1.566 -0.822 1.00 0.00 O ATOM 45 CB CYS A 4 5.303 0.237 -0.756 1.00 0.00 C ATOM 46 SG CYS A 4 3.697 0.103 0.070 1.00 0.00 S ATOM 0 H CYS A 4 5.811 1.890 1.023 1.00 0.00 H new ATOM 0 HA CYS A 4 6.661 -0.862 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.339 1.192 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.364 -0.545 -1.513 1.00 0.00 H new ATOM 51 N VAL A 5 8.179 -0.573 -1.499 1.00 0.00 N ATOM 52 CA VAL A 5 9.134 -0.439 -2.601 1.00 0.00 C ATOM 53 C VAL A 5 8.425 0.192 -3.805 1.00 0.00 C ATOM 54 O VAL A 5 8.373 -0.362 -4.896 1.00 0.00 O ATOM 55 CB VAL A 5 9.761 -1.806 -2.925 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.959 -1.666 -3.873 1.00 0.00 C ATOM 57 CG2 VAL A 5 10.285 -2.483 -1.653 1.00 0.00 C ATOM 0 H VAL A 5 7.836 -1.527 -1.388 1.00 0.00 H new ATOM 0 HA VAL A 5 9.954 0.221 -2.319 1.00 0.00 H new ATOM 0 HB VAL A 5 8.973 -2.399 -3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.377 -2.651 -4.080 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.633 -1.207 -4.806 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.720 -1.040 -3.407 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.723 -3.448 -1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.043 -1.851 -1.190 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.462 -2.632 -0.955 1.00 0.00 H new ATOM 67 N ARG A 6 7.795 1.346 -3.557 1.00 0.00 N ATOM 68 CA ARG A 6 7.072 2.195 -4.504 1.00 0.00 C ATOM 69 C ARG A 6 6.008 1.428 -5.289 1.00 0.00 C ATOM 70 O ARG A 6 5.725 1.714 -6.445 1.00 0.00 O ATOM 71 CB ARG A 6 8.068 2.957 -5.389 1.00 0.00 C ATOM 72 CG ARG A 6 9.146 3.710 -4.586 1.00 0.00 C ATOM 73 CD ARG A 6 8.587 4.752 -3.603 1.00 0.00 C ATOM 74 NE ARG A 6 8.206 4.172 -2.297 1.00 0.00 N ATOM 75 CZ ARG A 6 7.228 4.585 -1.499 1.00 0.00 C ATOM 76 NH1 ARG A 6 6.498 5.636 -1.795 1.00 0.00 N ATOM 77 NH2 ARG A 6 6.965 3.899 -0.414 1.00 0.00 N ATOM 0 H ARG A 6 7.778 1.739 -2.616 1.00 0.00 H new ATOM 0 HA ARG A 6 6.505 2.938 -3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.554 2.254 -6.065 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.522 3.669 -6.008 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.741 2.986 -4.030 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.820 4.209 -5.283 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.334 5.530 -3.444 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.716 5.232 -4.049 1.00 0.00 H new ATOM 0 HE ARG A 6 8.751 3.372 -1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.677 6.155 -2.655 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.753 5.933 -1.165 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.508 3.064 -0.195 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.218 4.200 0.211 1.00 0.00 H new ATOM 91 N GLY A 7 5.393 0.480 -4.589 1.00 0.00 N ATOM 92 CA GLY A 7 4.242 -0.281 -5.086 1.00 0.00 C ATOM 93 C GLY A 7 3.863 -1.505 -4.249 1.00 0.00 C ATOM 94 O GLY A 7 2.693 -1.877 -4.210 1.00 0.00 O ATOM 0 H GLY A 7 5.681 0.212 -3.648 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.381 0.385 -5.138 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.454 -0.608 -6.104 1.00 0.00 H new ATOM 98 N ARG A 8 4.813 -2.123 -3.535 1.00 0.00 N ATOM 99 CA ARG A 8 4.522 -3.243 -2.636 1.00 0.00 C ATOM 100 C ARG A 8 5.279 -3.145 -1.319 1.00 0.00 C ATOM 101 O ARG A 8 6.414 -2.677 -1.286 1.00 0.00 O ATOM 102 CB ARG A 8 4.915 -4.556 -3.331 1.00 0.00 C ATOM 103 CG ARG A 8 3.746 -5.271 -4.018 1.00 0.00 C ATOM 104 CD ARG A 8 2.565 -5.599 -3.091 1.00 0.00 C ATOM 105 NE ARG A 8 2.974 -6.212 -1.813 1.00 0.00 N ATOM 106 CZ ARG A 8 2.157 -6.756 -0.923 1.00 0.00 C ATOM 107 NH1 ARG A 8 0.869 -6.852 -1.133 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.636 -7.195 0.210 1.00 0.00 N ATOM 0 H ARG A 8 5.798 -1.861 -3.565 1.00 0.00 H new ATOM 0 HA ARG A 8 3.456 -3.214 -2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.686 -4.346 -4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.356 -5.227 -2.594 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.386 -4.648 -4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.113 -6.198 -4.460 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.010 -4.684 -2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.884 -6.275 -3.608 1.00 0.00 H new ATOM 0 HE ARG A 8 3.971 -6.218 -1.596 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.467 -6.502 -2.003 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.267 -7.276 -0.427 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.634 -7.118 0.406 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.012 -7.615 0.899 1.00 0.00 H new ATOM 122 N CYS A 9 4.675 -3.675 -0.259 1.00 0.00 N ATOM 123 CA CYS A 9 5.362 -4.084 0.951 1.00 0.00 C ATOM 124 C CYS A 9 5.653 -5.590 0.846 1.00 0.00 C ATOM 125 O CYS A 9 5.124 -6.252 -0.055 1.00 0.00 O ATOM 126 CB CYS A 9 4.460 -3.798 2.163 1.00 0.00 C ATOM 127 SG CYS A 9 2.858 -2.987 1.923 1.00 0.00 S ATOM 0 H CYS A 9 3.668 -3.834 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 9 6.296 -3.536 1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.271 -4.750 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.034 -3.185 2.858 1.00 0.00 H new ATOM 132 N PRO A 10 6.404 -6.173 1.788 1.00 0.00 N ATOM 133 CA PRO A 10 6.455 -7.619 1.956 1.00 0.00 C ATOM 134 C PRO A 10 5.141 -8.150 2.551 1.00 0.00 C ATOM 135 O PRO A 10 4.274 -7.376 2.957 1.00 0.00 O ATOM 136 CB PRO A 10 7.636 -7.852 2.903 1.00 0.00 C ATOM 137 CG PRO A 10 7.614 -6.603 3.785 1.00 0.00 C ATOM 138 CD PRO A 10 7.177 -5.501 2.820 1.00 0.00 C ATOM 0 HA PRO A 10 6.581 -8.145 1.010 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.511 -8.763 3.488 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.577 -7.948 2.361 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.917 -6.710 4.616 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.594 -6.396 4.215 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.578 -4.747 3.331 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.039 -4.988 2.393 1.00 0.00 H new ATOM 146 N SER A 11 5.019 -9.478 2.637 1.00 0.00 N ATOM 147 CA SER A 11 3.965 -10.182 3.377 1.00 0.00 C ATOM 148 C SER A 11 2.520 -9.857 2.962 1.00 0.00 C ATOM 149 O SER A 11 2.241 -9.118 2.017 1.00 0.00 O ATOM 150 CB SER A 11 4.179 -9.945 4.873 1.00 0.00 C ATOM 151 OG SER A 11 3.390 -10.851 5.620 1.00 0.00 O ATOM 0 H SER A 11 5.672 -10.114 2.179 1.00 0.00 H new ATOM 0 HA SER A 11 4.067 -11.237 3.123 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.232 -10.073 5.124 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.913 -8.920 5.130 1.00 0.00 H new ATOM 0 HG SER A 11 2.675 -10.362 6.078 1.00 0.00 H new ATOM 157 N GLY A 12 1.566 -10.408 3.709 1.00 0.00 N ATOM 158 CA GLY A 12 0.122 -10.288 3.486 1.00 0.00 C ATOM 159 C GLY A 12 -0.462 -8.878 3.658 1.00 0.00 C ATOM 160 O GLY A 12 -1.677 -8.738 3.801 1.00 0.00 O ATOM 0 H GLY A 12 1.786 -10.978 4.526 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.101 -10.634 2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.391 -10.960 4.174 1.00 0.00 H new ATOM 164 N MET A 13 0.368 -7.833 3.661 1.00 0.00 N ATOM 165 CA MET A 13 -0.081 -6.444 3.708 1.00 0.00 C ATOM 166 C MET A 13 -0.396 -5.937 2.299 1.00 0.00 C ATOM 167 O MET A 13 -0.182 -6.649 1.316 1.00 0.00 O ATOM 168 CB MET A 13 0.990 -5.583 4.381 1.00 0.00 C ATOM 169 CG MET A 13 1.346 -6.074 5.786 1.00 0.00 C ATOM 170 SD MET A 13 -0.047 -6.102 6.944 1.00 0.00 S ATOM 171 CE MET A 13 0.828 -6.621 8.442 1.00 0.00 C ATOM 0 H MET A 13 1.383 -7.931 3.630 1.00 0.00 H new ATOM 0 HA MET A 13 -0.997 -6.379 4.295 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.888 -5.579 3.763 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.639 -4.553 4.439 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.762 -7.079 5.712 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.129 -5.435 6.194 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.122 -6.693 9.269 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.291 -7.593 8.274 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.598 -5.889 8.685 1.00 0.00 H new ATOM 181 N CYS A 14 -0.904 -4.712 2.188 1.00 0.00 N ATOM 182 CA CYS A 14 -1.235 -4.080 0.917 1.00 0.00 C ATOM 183 C CYS A 14 -0.701 -2.636 0.897 1.00 0.00 C ATOM 184 O CYS A 14 -0.276 -2.116 1.926 1.00 0.00 O ATOM 185 CB CYS A 14 -2.753 -4.154 0.704 1.00 0.00 C ATOM 186 SG CYS A 14 -3.623 -5.583 1.432 1.00 0.00 S ATOM 0 H CYS A 14 -1.100 -4.121 2.996 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.758 -4.604 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.197 -3.245 1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.945 -4.151 -0.369 1.00 0.00 H new ATOM 191 N CYS A 15 -0.691 -1.986 -0.269 1.00 0.00 N ATOM 192 CA CYS A 15 0.047 -0.744 -0.485 1.00 0.00 C ATOM 193 C CYS A 15 -0.780 0.332 -1.211 1.00 0.00 C ATOM 194 O CYS A 15 -1.411 0.041 -2.224 1.00 0.00 O ATOM 195 CB CYS A 15 1.274 -1.097 -1.324 1.00 0.00 C ATOM 196 SG CYS A 15 2.419 0.282 -1.497 1.00 0.00 S ATOM 0 H CYS A 15 -1.198 -2.310 -1.093 1.00 0.00 H new ATOM 0 HA CYS A 15 0.313 -0.320 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.793 -1.939 -0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.951 -1.422 -2.313 1.00 0.00 H new ATOM 201 N SER A 16 -0.739 1.588 -0.747 1.00 0.00 N ATOM 202 CA SER A 16 -1.385 2.703 -1.442 1.00 0.00 C ATOM 203 C SER A 16 -0.513 3.238 -2.582 1.00 0.00 C ATOM 204 O SER A 16 0.678 2.939 -2.657 1.00 0.00 O ATOM 205 CB SER A 16 -1.687 3.818 -0.442 1.00 0.00 C ATOM 206 OG SER A 16 -0.498 4.399 0.065 1.00 0.00 O ATOM 0 H SER A 16 -0.261 1.856 0.113 1.00 0.00 H new ATOM 0 HA SER A 16 -2.314 2.340 -1.882 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.291 4.586 -0.924 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.278 3.418 0.382 1.00 0.00 H new ATOM 0 HG SER A 16 -0.726 5.109 0.700 1.00 0.00 H new ATOM 212 N GLN A 17 -1.051 4.094 -3.459 1.00 0.00 N ATOM 213 CA GLN A 17 -0.281 4.593 -4.596 1.00 0.00 C ATOM 214 C GLN A 17 0.803 5.607 -4.201 1.00 0.00 C ATOM 215 O GLN A 17 1.722 5.862 -4.969 1.00 0.00 O ATOM 216 CB GLN A 17 -1.216 5.066 -5.710 1.00 0.00 C ATOM 217 CG GLN A 17 -1.691 6.509 -5.574 1.00 0.00 C ATOM 218 CD GLN A 17 -2.846 6.703 -4.600 1.00 0.00 C ATOM 219 OE1 GLN A 17 -2.986 6.015 -3.590 1.00 0.00 O ATOM 220 NE2 GLN A 17 -3.717 7.652 -4.887 1.00 0.00 N ATOM 0 H GLN A 17 -2.005 4.450 -3.402 1.00 0.00 H new ATOM 0 HA GLN A 17 0.293 3.760 -5.003 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.705 4.955 -6.666 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.088 4.412 -5.736 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.852 7.126 -5.251 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.995 6.873 -6.556 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.595 8.219 -5.726 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.512 7.818 -4.270 1.00 0.00 H new ATOM 276 N CYS A 21 1.881 1.462 3.493 1.00 0.00 N ATOM 277 CA CYS A 21 1.428 0.083 3.644 1.00 0.00 C ATOM 278 C CYS A 21 0.324 -0.069 4.700 1.00 0.00 C ATOM 279 O CYS A 21 0.326 0.636 5.711 1.00 0.00 O ATOM 280 CB CYS A 21 2.643 -0.778 3.985 1.00 0.00 C ATOM 281 SG CYS A 21 2.329 -2.548 3.839 1.00 0.00 S ATOM 0 HA CYS A 21 0.979 -0.245 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.468 -0.507 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.962 -0.556 5.003 1.00 0.00 H new ATOM 286 N GLY A 22 -0.594 -1.018 4.497 1.00 0.00 N ATOM 287 CA GLY A 22 -1.622 -1.383 5.465 1.00 0.00 C ATOM 288 C GLY A 22 -2.558 -2.434 4.869 1.00 0.00 C ATOM 289 O GLY A 22 -2.290 -2.962 3.791 1.00 0.00 O ATOM 0 H GLY A 22 -0.641 -1.563 3.636 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.157 -1.771 6.371 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.192 -0.499 5.752 1.00 0.00 H new ATOM 293 N LYS A 23 -3.672 -2.740 5.545 1.00 0.00 N ATOM 294 CA LYS A 23 -4.742 -3.570 4.963 1.00 0.00 C ATOM 295 C LYS A 23 -6.091 -2.863 4.833 1.00 0.00 C ATOM 296 O LYS A 23 -7.050 -3.444 4.339 1.00 0.00 O ATOM 297 CB LYS A 23 -4.864 -4.904 5.714 1.00 0.00 C ATOM 298 CG LYS A 23 -3.570 -5.715 5.577 1.00 0.00 C ATOM 299 CD LYS A 23 -3.708 -7.135 6.143 1.00 0.00 C ATOM 300 CE LYS A 23 -4.722 -8.003 5.385 1.00 0.00 C ATOM 301 NZ LYS A 23 -4.351 -8.173 3.960 1.00 0.00 N ATOM 0 H LYS A 23 -3.859 -2.426 6.497 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.438 -3.772 3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.074 -4.718 6.767 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.703 -5.476 5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.289 -5.771 4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.763 -5.197 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.734 -7.623 6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.006 -7.073 7.190 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.790 -8.981 5.861 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.710 -7.547 5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.811 -9.025 3.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.663 -7.342 3.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.319 -8.271 3.879 1.00 0.00 H new ATOM 315 N GLY A 24 -6.146 -1.593 5.222 1.00 0.00 N ATOM 316 CA GLY A 24 -7.330 -0.748 5.079 1.00 0.00 C ATOM 317 C GLY A 24 -7.598 -0.349 3.622 1.00 0.00 C ATOM 318 O GLY A 24 -6.773 -0.595 2.735 1.00 0.00 O ATOM 0 H GLY A 24 -5.356 -1.113 5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.198 -1.276 5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.204 0.152 5.681 1.00 0.00 H new ATOM 322 N PRO A 25 -8.739 0.309 3.362 1.00 0.00 N ATOM 323 CA PRO A 25 -9.311 0.465 2.031 1.00 0.00 C ATOM 324 C PRO A 25 -8.338 1.029 0.996 1.00 0.00 C ATOM 325 O PRO A 25 -8.122 0.390 -0.034 1.00 0.00 O ATOM 326 CB PRO A 25 -10.575 1.316 2.206 1.00 0.00 C ATOM 327 CG PRO A 25 -10.441 1.919 3.606 1.00 0.00 C ATOM 328 CD PRO A 25 -9.629 0.871 4.359 1.00 0.00 C ATOM 0 HA PRO A 25 -9.556 -0.511 1.612 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.639 2.093 1.444 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.477 0.710 2.120 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.932 2.883 3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.414 2.084 4.069 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.071 1.318 5.181 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.274 0.106 4.791 1.00 0.00 H new ATOM 336 N LYS A 26 -7.709 2.177 1.275 1.00 0.00 N ATOM 337 CA LYS A 26 -6.738 2.800 0.368 1.00 0.00 C ATOM 338 C LYS A 26 -5.378 2.099 0.324 1.00 0.00 C ATOM 339 O LYS A 26 -4.555 2.477 -0.506 1.00 0.00 O ATOM 340 CB LYS A 26 -6.535 4.278 0.734 1.00 0.00 C ATOM 341 CG LYS A 26 -7.473 5.251 0.012 1.00 0.00 C ATOM 342 CD LYS A 26 -7.382 5.175 -1.522 1.00 0.00 C ATOM 343 CE LYS A 26 -5.960 5.007 -2.080 1.00 0.00 C ATOM 344 NZ LYS A 26 -5.102 6.193 -1.856 1.00 0.00 N ATOM 0 H LYS A 26 -7.859 2.701 2.137 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.170 2.704 -0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.671 4.394 1.809 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.505 4.555 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.499 5.046 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.243 6.268 0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.992 4.340 -1.866 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.816 6.082 -1.942 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.495 4.137 -1.616 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.018 4.805 -3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.199 6.067 -2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.582 7.042 -2.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.922 6.304 -0.838 1.00 0.00 H new ATOM 358 N TYR A 27 -5.131 1.098 1.169 1.00 0.00 N ATOM 359 CA TYR A 27 -3.919 0.291 1.064 1.00 0.00 C ATOM 360 C TYR A 27 -4.204 -0.968 0.255 1.00 0.00 C ATOM 361 O TYR A 27 -3.405 -1.386 -0.573 1.00 0.00 O ATOM 362 CB TYR A 27 -3.426 -0.106 2.455 1.00 0.00 C ATOM 363 CG TYR A 27 -3.274 1.040 3.434 1.00 0.00 C ATOM 364 CD1 TYR A 27 -2.195 1.932 3.325 1.00 0.00 C ATOM 365 CD2 TYR A 27 -4.232 1.233 4.443 1.00 0.00 C ATOM 366 CE1 TYR A 27 -2.020 2.943 4.289 1.00 0.00 C ATOM 367 CE2 TYR A 27 -4.051 2.237 5.410 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.937 3.084 5.342 1.00 0.00 C ATOM 369 OH TYR A 27 -2.865 4.140 6.198 1.00 0.00 O ATOM 0 H TYR A 27 -5.753 0.828 1.931 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.150 0.881 0.565 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.120 -0.833 2.876 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.463 -0.607 2.353 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.500 1.843 2.503 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.112 0.607 4.476 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.176 3.613 4.218 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.771 2.356 6.206 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.582 4.072 6.863 1.00 0.00 H new ATOM 379 N CYS A 28 -5.348 -1.597 0.511 1.00 0.00 N ATOM 380 CA CYS A 28 -5.685 -2.872 -0.088 1.00 0.00 C ATOM 381 C CYS A 28 -6.773 -2.790 -1.167 1.00 0.00 C ATOM 382 O CYS A 28 -7.305 -3.815 -1.585 1.00 0.00 O ATOM 383 CB CYS A 28 -6.039 -3.811 1.060 1.00 0.00 C ATOM 384 SG CYS A 28 -5.536 -5.513 0.711 1.00 0.00 S ATOM 0 H CYS A 28 -6.063 -1.232 1.140 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.831 -3.255 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.553 -3.468 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.114 -3.778 1.239 1.00 0.00 H new