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 -164:sc=-0.00712 (180deg=-0.0338) USER MOD Single : A 16 SER OG : rot -77:sc= 1.16 USER MOD Single : A 17 GLN : amide:sc= 0.587 K(o=0.59,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 2.03 (180deg=1.95) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.637 1.493 2.998 1.00 0.00 N ATOM 27 CA GLU A 3 6.406 2.450 1.907 1.00 0.00 C ATOM 28 C GLU A 3 6.269 1.775 0.530 1.00 0.00 C ATOM 29 O GLU A 3 6.886 0.741 0.268 1.00 0.00 O ATOM 30 CB GLU A 3 7.502 3.531 1.929 1.00 0.00 C ATOM 31 CG GLU A 3 8.944 3.049 1.670 1.00 0.00 C ATOM 32 CD GLU A 3 9.336 2.946 0.188 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.857 3.755 -0.635 1.00 0.00 O ATOM 34 OE2 GLU A 3 10.226 2.136 -0.152 1.00 0.00 O ATOM 0 HA GLU A 3 5.442 2.929 2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.254 4.285 1.182 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.476 4.025 2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.634 3.731 2.167 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.073 2.071 2.134 1.00 0.00 H new ATOM 41 N CYS A 4 5.455 2.363 -0.354 1.00 0.00 N ATOM 42 CA CYS A 4 5.233 1.841 -1.702 1.00 0.00 C ATOM 43 C CYS A 4 6.499 1.984 -2.561 1.00 0.00 C ATOM 44 O CYS A 4 6.804 3.079 -3.039 1.00 0.00 O ATOM 45 CB CYS A 4 4.045 2.540 -2.366 1.00 0.00 C ATOM 46 SG CYS A 4 2.516 2.560 -1.405 1.00 0.00 S ATOM 0 H CYS A 4 4.932 3.215 -0.152 1.00 0.00 H new ATOM 0 HA CYS A 4 5.000 0.780 -1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.328 3.569 -2.586 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.847 2.053 -3.321 1.00 0.00 H new ATOM 51 N VAL A 5 7.212 0.876 -2.789 1.00 0.00 N ATOM 52 CA VAL A 5 8.537 0.777 -3.415 1.00 0.00 C ATOM 53 C VAL A 5 8.506 1.355 -4.833 1.00 0.00 C ATOM 54 O VAL A 5 8.147 0.682 -5.802 1.00 0.00 O ATOM 55 CB VAL A 5 9.058 -0.676 -3.385 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.491 -0.755 -3.935 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.074 -1.235 -1.953 1.00 0.00 C ATOM 0 H VAL A 5 6.854 -0.041 -2.522 1.00 0.00 H new ATOM 0 HA VAL A 5 9.241 1.375 -2.837 1.00 0.00 H new ATOM 0 HB VAL A 5 8.381 -1.264 -4.005 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.836 -1.788 -3.904 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.506 -0.399 -4.965 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.149 -0.134 -3.327 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.446 -2.260 -1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.724 -0.621 -1.330 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.063 -1.221 -1.546 1.00 0.00 H new ATOM 67 N ARG A 6 8.805 2.655 -4.932 1.00 0.00 N ATOM 68 CA ARG A 6 8.551 3.551 -6.073 1.00 0.00 C ATOM 69 C ARG A 6 7.143 3.355 -6.670 1.00 0.00 C ATOM 70 O ARG A 6 6.962 3.399 -7.889 1.00 0.00 O ATOM 71 CB ARG A 6 9.699 3.460 -7.105 1.00 0.00 C ATOM 72 CG ARG A 6 11.128 3.370 -6.527 1.00 0.00 C ATOM 73 CD ARG A 6 11.513 4.452 -5.497 1.00 0.00 C ATOM 74 NE ARG A 6 11.991 3.837 -4.239 1.00 0.00 N ATOM 75 CZ ARG A 6 11.308 3.649 -3.115 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.179 4.272 -2.868 1.00 0.00 N ATOM 77 NH2 ARG A 6 11.742 2.790 -2.228 1.00 0.00 N ATOM 0 H ARG A 6 9.263 3.146 -4.164 1.00 0.00 H new ATOM 0 HA ARG A 6 8.549 4.579 -5.711 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.527 2.585 -7.733 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.646 4.334 -7.754 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.248 2.393 -6.059 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.836 3.416 -7.354 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.291 5.094 -5.911 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.651 5.087 -5.292 1.00 0.00 H new ATOM 0 HE ARG A 6 12.960 3.520 -4.234 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.798 4.927 -3.551 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.683 4.101 -1.993 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.601 2.268 -2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.221 2.642 -1.364 1.00 0.00 H new ATOM 91 N GLY A 7 6.166 3.051 -5.808 1.00 0.00 N ATOM 92 CA GLY A 7 4.765 2.762 -6.120 1.00 0.00 C ATOM 93 C GLY A 7 4.354 1.278 -6.107 1.00 0.00 C ATOM 94 O GLY A 7 3.156 1.013 -6.175 1.00 0.00 O ATOM 0 H GLY A 7 6.348 2.997 -4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.138 3.297 -5.406 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.543 3.170 -7.106 1.00 0.00 H new ATOM 98 N ARG A 8 5.281 0.305 -6.026 1.00 0.00 N ATOM 99 CA ARG A 8 4.946 -1.125 -5.914 1.00 0.00 C ATOM 100 C ARG A 8 4.690 -1.536 -4.458 1.00 0.00 C ATOM 101 O ARG A 8 5.168 -0.892 -3.527 1.00 0.00 O ATOM 102 CB ARG A 8 6.075 -1.995 -6.517 1.00 0.00 C ATOM 103 CG ARG A 8 5.707 -2.639 -7.865 1.00 0.00 C ATOM 104 CD ARG A 8 6.204 -1.902 -9.116 1.00 0.00 C ATOM 105 NE ARG A 8 5.533 -0.606 -9.324 1.00 0.00 N ATOM 106 CZ ARG A 8 6.054 0.599 -9.133 1.00 0.00 C ATOM 107 NH1 ARG A 8 7.260 0.786 -8.661 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.361 1.683 -9.377 1.00 0.00 N ATOM 0 H ARG A 8 6.284 0.490 -6.036 1.00 0.00 H new ATOM 0 HA ARG A 8 4.027 -1.289 -6.476 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.965 -1.379 -6.649 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.334 -2.781 -5.808 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.105 -3.654 -7.882 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.622 -2.722 -7.922 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.279 -1.740 -9.033 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.044 -2.533 -9.990 1.00 0.00 H new ATOM 0 HE ARG A 8 4.567 -0.639 -9.649 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.844 -0.015 -8.422 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.616 1.733 -8.532 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.403 1.610 -9.720 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.779 2.601 -9.224 1.00 0.00 H new ATOM 122 N CYS A 9 4.007 -2.671 -4.278 1.00 0.00 N ATOM 123 CA CYS A 9 3.804 -3.323 -2.987 1.00 0.00 C ATOM 124 C CYS A 9 3.926 -4.853 -3.136 1.00 0.00 C ATOM 125 O CYS A 9 3.359 -5.404 -4.082 1.00 0.00 O ATOM 126 CB CYS A 9 2.426 -2.940 -2.437 1.00 0.00 C ATOM 127 SG CYS A 9 2.310 -1.245 -1.814 1.00 0.00 S ATOM 0 H CYS A 9 3.569 -3.173 -5.050 1.00 0.00 H new ATOM 0 HA CYS A 9 4.571 -2.990 -2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.684 -3.076 -3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.166 -3.628 -1.632 1.00 0.00 H new ATOM 132 N PRO A 10 4.659 -5.547 -2.242 1.00 0.00 N ATOM 133 CA PRO A 10 4.824 -7.001 -2.289 1.00 0.00 C ATOM 134 C PRO A 10 3.600 -7.755 -1.734 1.00 0.00 C ATOM 135 O PRO A 10 2.630 -7.157 -1.267 1.00 0.00 O ATOM 136 CB PRO A 10 6.094 -7.267 -1.470 1.00 0.00 C ATOM 137 CG PRO A 10 6.058 -6.173 -0.408 1.00 0.00 C ATOM 138 CD PRO A 10 5.451 -4.986 -1.156 1.00 0.00 C ATOM 0 HA PRO A 10 4.912 -7.366 -3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.085 -8.262 -1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.991 -7.202 -2.085 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.451 -6.463 0.449 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.055 -5.945 -0.030 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.830 -4.385 -0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.231 -4.330 -1.543 1.00 0.00 H new ATOM 146 N SER A 11 3.667 -9.093 -1.777 1.00 0.00 N ATOM 147 CA SER A 11 2.738 -10.054 -1.155 1.00 0.00 C ATOM 148 C SER A 11 1.248 -9.747 -1.346 1.00 0.00 C ATOM 149 O SER A 11 0.428 -9.889 -0.433 1.00 0.00 O ATOM 150 CB SER A 11 3.111 -10.262 0.320 1.00 0.00 C ATOM 151 OG SER A 11 4.462 -10.675 0.418 1.00 0.00 O ATOM 0 H SER A 11 4.419 -9.566 -2.279 1.00 0.00 H new ATOM 0 HA SER A 11 2.867 -10.991 -1.696 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.962 -9.337 0.876 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.458 -11.011 0.768 1.00 0.00 H new ATOM 0 HG SER A 11 4.697 -10.805 1.361 1.00 0.00 H new ATOM 157 N GLY A 12 0.901 -9.324 -2.563 1.00 0.00 N ATOM 158 CA GLY A 12 -0.450 -8.921 -2.959 1.00 0.00 C ATOM 159 C GLY A 12 -1.050 -7.819 -2.078 1.00 0.00 C ATOM 160 O GLY A 12 -2.245 -7.864 -1.780 1.00 0.00 O ATOM 0 H GLY A 12 1.575 -9.250 -3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.428 -8.575 -3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.103 -9.793 -2.929 1.00 0.00 H new ATOM 164 N MET A 13 -0.234 -6.893 -1.567 1.00 0.00 N ATOM 165 CA MET A 13 -0.716 -5.671 -0.925 1.00 0.00 C ATOM 166 C MET A 13 -1.000 -4.577 -1.964 1.00 0.00 C ATOM 167 O MET A 13 -0.530 -4.624 -3.101 1.00 0.00 O ATOM 168 CB MET A 13 0.313 -5.177 0.100 1.00 0.00 C ATOM 169 CG MET A 13 0.470 -6.148 1.273 1.00 0.00 C ATOM 170 SD MET A 13 1.497 -5.526 2.628 1.00 0.00 S ATOM 171 CE MET A 13 3.126 -5.603 1.844 1.00 0.00 C ATOM 0 H MET A 13 0.783 -6.972 -1.588 1.00 0.00 H new ATOM 0 HA MET A 13 -1.650 -5.899 -0.412 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.277 -5.043 -0.391 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.009 -4.200 0.477 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.519 -6.389 1.664 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.902 -7.078 0.903 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.901 -5.531 2.607 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.229 -6.548 1.310 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.231 -4.776 1.141 1.00 0.00 H new ATOM 181 N CYS A 14 -1.735 -3.556 -1.531 1.00 0.00 N ATOM 182 CA CYS A 14 -2.097 -2.365 -2.290 1.00 0.00 C ATOM 183 C CYS A 14 -1.395 -1.141 -1.690 1.00 0.00 C ATOM 184 O CYS A 14 -1.195 -1.073 -0.473 1.00 0.00 O ATOM 185 CB CYS A 14 -3.618 -2.172 -2.238 1.00 0.00 C ATOM 186 SG CYS A 14 -4.635 -3.610 -2.671 1.00 0.00 S ATOM 0 H CYS A 14 -2.116 -3.538 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.784 -2.483 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.887 -1.856 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.881 -1.354 -2.909 1.00 0.00 H new ATOM 191 N CYS A 15 -1.044 -0.170 -2.541 1.00 0.00 N ATOM 192 CA CYS A 15 -0.472 1.103 -2.115 1.00 0.00 C ATOM 193 C CYS A 15 -1.571 2.059 -1.631 1.00 0.00 C ATOM 194 O CYS A 15 -2.387 2.518 -2.431 1.00 0.00 O ATOM 195 CB CYS A 15 0.322 1.735 -3.264 1.00 0.00 C ATOM 196 SG CYS A 15 1.158 3.253 -2.745 1.00 0.00 S ATOM 0 H CYS A 15 -1.152 -0.251 -3.552 1.00 0.00 H new ATOM 0 HA CYS A 15 0.205 0.916 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.059 1.022 -3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.351 1.955 -4.093 1.00 0.00 H new ATOM 201 N SER A 16 -1.590 2.358 -0.329 1.00 0.00 N ATOM 202 CA SER A 16 -2.572 3.275 0.253 1.00 0.00 C ATOM 203 C SER A 16 -2.429 4.720 -0.221 1.00 0.00 C ATOM 204 O SER A 16 -1.356 5.199 -0.592 1.00 0.00 O ATOM 205 CB SER A 16 -2.505 3.272 1.786 1.00 0.00 C ATOM 206 OG SER A 16 -1.245 3.713 2.241 1.00 0.00 O ATOM 0 H SER A 16 -0.930 1.974 0.347 1.00 0.00 H new ATOM 0 HA SER A 16 -3.534 2.897 -0.094 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.286 3.917 2.188 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.698 2.266 2.159 1.00 0.00 H new ATOM 0 HG SER A 16 -0.588 2.995 2.130 1.00 0.00 H new ATOM 212 N GLN A 17 -3.517 5.457 0.010 1.00 0.00 N ATOM 213 CA GLN A 17 -3.638 6.916 0.040 1.00 0.00 C ATOM 214 C GLN A 17 -2.638 7.649 0.962 1.00 0.00 C ATOM 215 O GLN A 17 -2.633 8.877 0.989 1.00 0.00 O ATOM 216 CB GLN A 17 -5.096 7.231 0.420 1.00 0.00 C ATOM 217 CG GLN A 17 -5.472 6.802 1.854 1.00 0.00 C ATOM 218 CD GLN A 17 -6.974 6.573 1.998 1.00 0.00 C ATOM 219 OE1 GLN A 17 -7.780 7.418 1.620 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.397 5.406 2.456 1.00 0.00 N ATOM 0 H GLN A 17 -4.414 5.009 0.197 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.377 7.297 -0.948 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.266 8.303 0.315 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.761 6.732 -0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.938 5.888 2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.151 7.569 2.559 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.724 4.707 2.769 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.396 5.206 2.496 1.00 0.00 H new ATOM 255 N GLY A 19 0.832 6.447 0.921 1.00 0.00 N ATOM 256 CA GLY A 19 2.140 6.043 0.389 1.00 0.00 C ATOM 257 C GLY A 19 2.714 4.776 1.036 1.00 0.00 C ATOM 258 O GLY A 19 3.897 4.481 0.862 1.00 0.00 O ATOM 0 HA2 GLY A 19 2.049 5.881 -0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.846 6.862 0.529 1.00 0.00 H new ATOM 262 N TYR A 20 1.881 4.018 1.761 1.00 0.00 N ATOM 263 CA TYR A 20 2.259 2.800 2.483 1.00 0.00 C ATOM 264 C TYR A 20 1.431 1.595 2.030 1.00 0.00 C ATOM 265 O TYR A 20 0.234 1.729 1.760 1.00 0.00 O ATOM 266 CB TYR A 20 2.101 3.042 3.991 1.00 0.00 C ATOM 267 CG TYR A 20 3.135 4.000 4.555 1.00 0.00 C ATOM 268 CD1 TYR A 20 4.470 3.577 4.660 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.790 5.317 4.914 1.00 0.00 C ATOM 270 CE1 TYR A 20 5.478 4.468 5.068 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.788 6.208 5.353 1.00 0.00 C ATOM 272 CZ TYR A 20 5.136 5.793 5.411 1.00 0.00 C ATOM 273 OH TYR A 20 6.098 6.665 5.811 1.00 0.00 O ATOM 0 H TYR A 20 0.892 4.245 1.863 1.00 0.00 H new ATOM 0 HA TYR A 20 3.300 2.567 2.260 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.104 3.437 4.186 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.174 2.089 4.515 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.725 2.554 4.424 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.762 5.643 4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.506 4.141 5.118 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.521 7.213 5.646 1.00 0.00 H new ATOM 0 HH TYR A 20 5.690 7.534 6.008 1.00 0.00 H new ATOM 283 N CYS A 21 2.060 0.422 1.965 1.00 0.00 N ATOM 284 CA CYS A 21 1.432 -0.828 1.550 1.00 0.00 C ATOM 285 C CYS A 21 0.540 -1.436 2.646 1.00 0.00 C ATOM 286 O CYS A 21 0.857 -1.352 3.832 1.00 0.00 O ATOM 287 CB CYS A 21 2.537 -1.814 1.159 1.00 0.00 C ATOM 288 SG CYS A 21 3.575 -1.258 -0.217 1.00 0.00 S ATOM 0 H CYS A 21 3.045 0.314 2.206 1.00 0.00 H new ATOM 0 HA CYS A 21 0.779 -0.620 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.171 -1.995 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.080 -2.767 0.893 1.00 0.00 H new ATOM 293 N GLY A 22 -0.540 -2.108 2.235 1.00 0.00 N ATOM 294 CA GLY A 22 -1.413 -2.895 3.112 1.00 0.00 C ATOM 295 C GLY A 22 -2.548 -3.573 2.340 1.00 0.00 C ATOM 296 O GLY A 22 -2.458 -3.734 1.124 1.00 0.00 O ATOM 0 H GLY A 22 -0.839 -2.120 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.821 -3.653 3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.835 -2.246 3.879 1.00 0.00 H new ATOM 300 N LYS A 23 -3.609 -4.011 3.030 1.00 0.00 N ATOM 301 CA LYS A 23 -4.755 -4.713 2.422 1.00 0.00 C ATOM 302 C LYS A 23 -6.090 -4.124 2.894 1.00 0.00 C ATOM 303 O LYS A 23 -6.144 -3.374 3.867 1.00 0.00 O ATOM 304 CB LYS A 23 -4.668 -6.224 2.720 1.00 0.00 C ATOM 305 CG LYS A 23 -3.437 -6.899 2.089 1.00 0.00 C ATOM 306 CD LYS A 23 -3.370 -8.391 2.446 1.00 0.00 C ATOM 307 CE LYS A 23 -2.068 -9.038 1.951 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.107 -9.387 0.511 1.00 0.00 N ATOM 0 H LYS A 23 -3.700 -3.888 4.038 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.711 -4.572 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.642 -6.374 3.799 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.570 -6.712 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.473 -6.784 1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.531 -6.400 2.433 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.447 -8.510 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.223 -8.908 2.007 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.238 -8.355 2.132 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.872 -9.939 2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.223 -9.865 0.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.911 -10.021 0.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.214 -8.520 -0.054 1.00 0.00 H new ATOM 322 N GLY A 24 -7.172 -4.489 2.198 1.00 0.00 N ATOM 323 CA GLY A 24 -8.528 -3.996 2.452 1.00 0.00 C ATOM 324 C GLY A 24 -8.765 -2.558 1.953 1.00 0.00 C ATOM 325 O GLY A 24 -7.831 -1.897 1.485 1.00 0.00 O ATOM 0 H GLY A 24 -7.127 -5.152 1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.244 -4.662 1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.726 -4.037 3.523 1.00 0.00 H new ATOM 329 N PRO A 25 -10.012 -2.050 2.054 1.00 0.00 N ATOM 330 CA PRO A 25 -10.416 -0.742 1.530 1.00 0.00 C ATOM 331 C PRO A 25 -9.468 0.401 1.894 1.00 0.00 C ATOM 332 O PRO A 25 -9.087 1.174 1.019 1.00 0.00 O ATOM 333 CB PRO A 25 -11.831 -0.501 2.060 1.00 0.00 C ATOM 334 CG PRO A 25 -12.389 -1.916 2.189 1.00 0.00 C ATOM 335 CD PRO A 25 -11.170 -2.733 2.620 1.00 0.00 C ATOM 0 HA PRO A 25 -10.382 -0.757 0.441 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.821 0.019 3.018 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.422 0.106 1.374 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -13.190 -1.968 2.927 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.801 -2.274 1.246 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.100 -2.787 3.706 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.237 -3.758 2.254 1.00 0.00 H new ATOM 343 N LYS A 26 -9.015 0.448 3.153 1.00 0.00 N ATOM 344 CA LYS A 26 -8.160 1.500 3.705 1.00 0.00 C ATOM 345 C LYS A 26 -6.830 1.677 2.958 1.00 0.00 C ATOM 346 O LYS A 26 -6.280 2.783 2.947 1.00 0.00 O ATOM 347 CB LYS A 26 -7.905 1.216 5.200 1.00 0.00 C ATOM 348 CG LYS A 26 -9.136 0.941 6.091 1.00 0.00 C ATOM 349 CD LYS A 26 -10.382 1.804 5.829 1.00 0.00 C ATOM 350 CE LYS A 26 -10.090 3.307 5.835 1.00 0.00 C ATOM 351 NZ LYS A 26 -11.137 4.032 5.089 1.00 0.00 N ATOM 0 H LYS A 26 -9.243 -0.273 3.838 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.695 2.441 3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.239 0.356 5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.370 2.069 5.618 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.415 -0.106 5.972 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.841 1.076 7.131 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.810 1.528 4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.134 1.584 6.587 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.045 3.672 6.861 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.115 3.497 5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.929 5.051 5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.160 3.694 4.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.061 3.863 5.535 1.00 0.00 H new ATOM 365 N TYR A 27 -6.351 0.606 2.310 1.00 0.00 N ATOM 366 CA TYR A 27 -5.115 0.566 1.528 1.00 0.00 C ATOM 367 C TYR A 27 -5.346 0.334 0.028 1.00 0.00 C ATOM 368 O TYR A 27 -4.427 0.564 -0.751 1.00 0.00 O ATOM 369 CB TYR A 27 -4.180 -0.516 2.092 1.00 0.00 C ATOM 370 CG TYR A 27 -3.684 -0.266 3.507 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.489 -0.597 4.615 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.399 0.270 3.720 1.00 0.00 C ATOM 373 CE1 TYR A 27 -4.031 -0.363 5.926 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.930 0.501 5.024 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.747 0.194 6.132 1.00 0.00 C ATOM 376 OH TYR A 27 -2.287 0.417 7.392 1.00 0.00 O ATOM 0 H TYR A 27 -6.837 -0.291 2.319 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.655 1.550 1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.702 -1.473 2.070 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.317 -0.609 1.432 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.464 -1.033 4.458 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.770 0.505 2.875 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.658 -0.608 6.771 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.944 0.914 5.178 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.387 0.802 7.348 1.00 0.00 H new ATOM 386 N CYS A 28 -6.546 -0.098 -0.385 1.00 0.00 N ATOM 387 CA CYS A 28 -6.842 -0.495 -1.764 1.00 0.00 C ATOM 388 C CYS A 28 -7.987 0.293 -2.435 1.00 0.00 C ATOM 389 O CYS A 28 -8.263 0.067 -3.611 1.00 0.00 O ATOM 390 CB CYS A 28 -7.083 -2.013 -1.797 1.00 0.00 C ATOM 391 SG CYS A 28 -6.413 -2.811 -3.280 1.00 0.00 S ATOM 0 H CYS A 28 -7.348 -0.182 0.240 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.973 -0.238 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.632 -2.465 -0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.154 -2.205 -1.741 1.00 0.00 H new