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= 0.532 K(o=1.8,f=-5.6) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 177:sc= 1.24 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0846 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+ -164:sc= 1.26 (180deg=1.22) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.964 3.376 3.599 1.00 0.00 N ATOM 27 CA GLU A 3 6.850 3.576 2.158 1.00 0.00 C ATOM 28 C GLU A 3 7.281 2.325 1.385 1.00 0.00 C ATOM 29 O GLU A 3 8.141 1.564 1.827 1.00 0.00 O ATOM 30 CB GLU A 3 7.589 4.856 1.718 1.00 0.00 C ATOM 31 CG GLU A 3 8.954 5.156 2.361 1.00 0.00 C ATOM 32 CD GLU A 3 8.816 5.616 3.818 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.394 6.769 4.071 1.00 0.00 O ATOM 34 OE2 GLU A 3 8.990 4.754 4.713 1.00 0.00 O ATOM 0 HA GLU A 3 5.800 3.731 1.910 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.732 4.805 0.639 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.933 5.705 1.914 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.578 4.263 2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.464 5.927 1.784 1.00 0.00 H new ATOM 41 N CYS A 4 6.641 2.063 0.244 1.00 0.00 N ATOM 42 CA CYS A 4 6.732 0.742 -0.368 1.00 0.00 C ATOM 43 C CYS A 4 8.030 0.529 -1.152 1.00 0.00 C ATOM 44 O CYS A 4 8.554 1.414 -1.831 1.00 0.00 O ATOM 45 CB CYS A 4 5.545 0.502 -1.306 1.00 0.00 C ATOM 46 SG CYS A 4 3.905 0.893 -0.647 1.00 0.00 S ATOM 0 H CYS A 4 6.066 2.735 -0.264 1.00 0.00 H new ATOM 0 HA CYS A 4 6.720 0.029 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.699 1.092 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.552 -0.546 -1.604 1.00 0.00 H new ATOM 51 N VAL A 5 8.447 -0.731 -1.212 1.00 0.00 N ATOM 52 CA VAL A 5 9.492 -1.227 -2.096 1.00 0.00 C ATOM 53 C VAL A 5 8.937 -1.209 -3.512 1.00 0.00 C ATOM 54 O VAL A 5 8.380 -2.196 -3.993 1.00 0.00 O ATOM 55 CB VAL A 5 9.947 -2.635 -1.675 1.00 0.00 C ATOM 56 CG1 VAL A 5 11.116 -3.109 -2.543 1.00 0.00 C ATOM 57 CG2 VAL A 5 10.419 -2.634 -0.217 1.00 0.00 C ATOM 0 H VAL A 5 8.050 -1.462 -0.622 1.00 0.00 H new ATOM 0 HA VAL A 5 10.377 -0.594 -2.040 1.00 0.00 H new ATOM 0 HB VAL A 5 9.094 -3.302 -1.797 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.422 -4.107 -2.228 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.806 -3.137 -3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.954 -2.421 -2.432 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.737 -3.638 0.063 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.256 -1.944 -0.106 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.601 -2.319 0.430 1.00 0.00 H new ATOM 67 N ARG A 6 8.983 -0.026 -4.136 1.00 0.00 N ATOM 68 CA ARG A 6 8.585 0.230 -5.525 1.00 0.00 C ATOM 69 C ARG A 6 7.190 -0.315 -5.846 1.00 0.00 C ATOM 70 O ARG A 6 6.898 -0.741 -6.963 1.00 0.00 O ATOM 71 CB ARG A 6 9.691 -0.272 -6.475 1.00 0.00 C ATOM 72 CG ARG A 6 10.110 0.782 -7.510 1.00 0.00 C ATOM 73 CD ARG A 6 8.981 1.227 -8.448 1.00 0.00 C ATOM 74 NE ARG A 6 8.328 0.079 -9.089 1.00 0.00 N ATOM 75 CZ ARG A 6 8.636 -0.512 -10.232 1.00 0.00 C ATOM 76 NH1 ARG A 6 9.609 -0.071 -10.996 1.00 0.00 N ATOM 77 NH2 ARG A 6 7.965 -1.570 -10.621 1.00 0.00 N ATOM 0 H ARG A 6 9.313 0.816 -3.665 1.00 0.00 H new ATOM 0 HA ARG A 6 8.487 1.305 -5.677 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.562 -0.565 -5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.341 -1.165 -6.993 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.497 1.656 -6.986 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.928 0.382 -8.109 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.243 1.798 -7.885 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.383 1.892 -9.213 1.00 0.00 H new ATOM 0 HE ARG A 6 7.532 -0.315 -8.587 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.149 0.747 -10.713 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.825 -0.546 -11.872 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.208 -1.935 -10.043 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.200 -2.028 -11.502 1.00 0.00 H new ATOM 91 N GLY A 7 6.336 -0.270 -4.830 1.00 0.00 N ATOM 92 CA GLY A 7 4.942 -0.705 -4.899 1.00 0.00 C ATOM 93 C GLY A 7 4.589 -1.923 -4.040 1.00 0.00 C ATOM 94 O GLY A 7 3.416 -2.293 -4.003 1.00 0.00 O ATOM 0 H GLY A 7 6.600 0.080 -3.909 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.305 0.127 -4.599 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.701 -0.932 -5.938 1.00 0.00 H new ATOM 98 N ARG A 8 5.535 -2.555 -3.326 1.00 0.00 N ATOM 99 CA ARG A 8 5.198 -3.666 -2.427 1.00 0.00 C ATOM 100 C ARG A 8 5.775 -3.499 -1.027 1.00 0.00 C ATOM 101 O ARG A 8 6.661 -2.694 -0.785 1.00 0.00 O ATOM 102 CB ARG A 8 5.702 -4.985 -3.040 1.00 0.00 C ATOM 103 CG ARG A 8 4.663 -5.724 -3.892 1.00 0.00 C ATOM 104 CD ARG A 8 3.303 -5.962 -3.213 1.00 0.00 C ATOM 105 NE ARG A 8 3.399 -6.476 -1.831 1.00 0.00 N ATOM 106 CZ ARG A 8 2.378 -6.560 -0.987 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.145 -6.285 -1.331 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.557 -6.901 0.257 1.00 0.00 N ATOM 0 H ARG A 8 6.527 -2.318 -3.354 1.00 0.00 H new ATOM 0 HA ARG A 8 4.113 -3.677 -2.321 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.576 -4.775 -3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.030 -5.644 -2.236 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.499 -5.156 -4.808 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.078 -6.689 -4.185 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.746 -5.025 -3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.729 -6.668 -3.813 1.00 0.00 H new ATOM 0 HE ARG A 8 4.313 -6.788 -1.503 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.935 -5.991 -2.285 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.394 -6.365 -0.645 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.495 -7.109 0.599 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.759 -6.960 0.890 1.00 0.00 H new ATOM 122 N CYS A 9 5.303 -4.349 -0.127 1.00 0.00 N ATOM 123 CA CYS A 9 5.998 -4.791 1.067 1.00 0.00 C ATOM 124 C CYS A 9 5.920 -6.324 1.072 1.00 0.00 C ATOM 125 O CYS A 9 5.264 -6.886 0.182 1.00 0.00 O ATOM 126 CB CYS A 9 5.293 -4.174 2.277 1.00 0.00 C ATOM 127 SG CYS A 9 6.008 -2.598 2.800 1.00 0.00 S ATOM 0 H CYS A 9 4.378 -4.769 -0.217 1.00 0.00 H new ATOM 0 HA CYS A 9 7.043 -4.484 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.240 -4.025 2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.334 -4.877 3.109 1.00 0.00 H new ATOM 132 N PRO A 10 6.517 -7.001 2.069 1.00 0.00 N ATOM 133 CA PRO A 10 6.244 -8.401 2.385 1.00 0.00 C ATOM 134 C PRO A 10 4.748 -8.721 2.488 1.00 0.00 C ATOM 135 O PRO A 10 3.893 -7.856 2.294 1.00 0.00 O ATOM 136 CB PRO A 10 6.976 -8.667 3.705 1.00 0.00 C ATOM 137 CG PRO A 10 8.140 -7.680 3.653 1.00 0.00 C ATOM 138 CD PRO A 10 7.503 -6.461 2.992 1.00 0.00 C ATOM 0 HA PRO A 10 6.595 -9.050 1.583 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.333 -8.489 4.567 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.323 -9.698 3.774 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.523 -7.450 4.647 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.976 -8.068 3.071 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.036 -5.811 3.732 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.248 -5.863 2.467 1.00 0.00 H new ATOM 146 N SER A 11 4.419 -9.986 2.752 1.00 0.00 N ATOM 147 CA SER A 11 3.028 -10.447 2.717 1.00 0.00 C ATOM 148 C SER A 11 2.113 -9.740 3.727 1.00 0.00 C ATOM 149 O SER A 11 2.523 -8.901 4.527 1.00 0.00 O ATOM 150 CB SER A 11 2.953 -11.964 2.892 1.00 0.00 C ATOM 151 OG SER A 11 1.633 -12.389 2.608 1.00 0.00 O ATOM 0 H SER A 11 5.096 -10.710 2.992 1.00 0.00 H new ATOM 0 HA SER A 11 2.651 -10.178 1.730 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.660 -12.457 2.225 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.228 -12.241 3.910 1.00 0.00 H new ATOM 0 HG SER A 11 1.572 -13.361 2.715 1.00 0.00 H new ATOM 157 N GLY A 12 0.820 -10.045 3.659 1.00 0.00 N ATOM 158 CA GLY A 12 -0.214 -9.490 4.532 1.00 0.00 C ATOM 159 C GLY A 12 -0.479 -7.981 4.402 1.00 0.00 C ATOM 160 O GLY A 12 -1.525 -7.532 4.868 1.00 0.00 O ATOM 0 H GLY A 12 0.450 -10.705 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.147 -10.019 4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.061 -9.701 5.565 1.00 0.00 H new ATOM 164 N MET A 13 0.413 -7.189 3.796 1.00 0.00 N ATOM 165 CA MET A 13 0.193 -5.760 3.552 1.00 0.00 C ATOM 166 C MET A 13 -0.157 -5.470 2.087 1.00 0.00 C ATOM 167 O MET A 13 0.110 -6.281 1.195 1.00 0.00 O ATOM 168 CB MET A 13 1.468 -4.981 3.891 1.00 0.00 C ATOM 169 CG MET A 13 1.998 -5.258 5.297 1.00 0.00 C ATOM 170 SD MET A 13 3.489 -4.303 5.676 1.00 0.00 S ATOM 171 CE MET A 13 3.848 -4.949 7.329 1.00 0.00 C ATOM 0 H MET A 13 1.315 -7.525 3.459 1.00 0.00 H new ATOM 0 HA MET A 13 -0.643 -5.453 4.181 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.241 -5.232 3.164 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.270 -3.914 3.790 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.224 -5.022 6.027 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.216 -6.321 5.397 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.744 -4.467 7.721 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.006 -4.744 7.991 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.010 -6.025 7.272 1.00 0.00 H new ATOM 181 N CYS A 14 -0.651 -4.260 1.820 1.00 0.00 N ATOM 182 CA CYS A 14 -0.836 -3.744 0.463 1.00 0.00 C ATOM 183 C CYS A 14 -0.289 -2.315 0.356 1.00 0.00 C ATOM 184 O CYS A 14 -0.203 -1.623 1.368 1.00 0.00 O ATOM 185 CB CYS A 14 -2.324 -3.770 0.117 1.00 0.00 C ATOM 186 SG CYS A 14 -3.211 -5.291 0.561 1.00 0.00 S ATOM 0 H CYS A 14 -0.937 -3.604 2.547 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.289 -4.371 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.809 -2.930 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.431 -3.609 -0.956 1.00 0.00 H new ATOM 191 N CYS A 15 0.054 -1.862 -0.854 1.00 0.00 N ATOM 192 CA CYS A 15 0.629 -0.533 -1.063 1.00 0.00 C ATOM 193 C CYS A 15 -0.450 0.481 -1.473 1.00 0.00 C ATOM 194 O CYS A 15 -1.278 0.180 -2.330 1.00 0.00 O ATOM 195 CB CYS A 15 1.729 -0.619 -2.124 1.00 0.00 C ATOM 196 SG CYS A 15 2.690 0.907 -2.279 1.00 0.00 S ATOM 0 H CYS A 15 -0.059 -2.404 -1.711 1.00 0.00 H new ATOM 0 HA CYS A 15 1.061 -0.184 -0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.401 -1.440 -1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.278 -0.856 -3.088 1.00 0.00 H new ATOM 201 N SER A 16 -0.443 1.676 -0.874 1.00 0.00 N ATOM 202 CA SER A 16 -1.498 2.673 -1.028 1.00 0.00 C ATOM 203 C SER A 16 -1.288 3.573 -2.234 1.00 0.00 C ATOM 204 O SER A 16 -0.180 3.720 -2.747 1.00 0.00 O ATOM 205 CB SER A 16 -1.553 3.566 0.219 1.00 0.00 C ATOM 206 OG SER A 16 -0.459 4.472 0.266 1.00 0.00 O ATOM 0 H SER A 16 0.311 1.979 -0.258 1.00 0.00 H new ATOM 0 HA SER A 16 -2.427 2.120 -1.168 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.489 4.125 0.225 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.548 2.943 1.113 1.00 0.00 H new ATOM 0 HG SER A 16 -0.527 5.026 1.072 1.00 0.00 H new ATOM 212 N GLN A 17 -2.332 4.327 -2.584 1.00 0.00 N ATOM 213 CA GLN A 17 -2.207 5.431 -3.524 1.00 0.00 C ATOM 214 C GLN A 17 -1.338 6.591 -3.018 1.00 0.00 C ATOM 215 O GLN A 17 -1.103 7.538 -3.761 1.00 0.00 O ATOM 216 CB GLN A 17 -3.585 5.871 -4.017 1.00 0.00 C ATOM 217 CG GLN A 17 -4.337 6.759 -3.025 1.00 0.00 C ATOM 218 CD GLN A 17 -4.758 6.047 -1.744 1.00 0.00 C ATOM 219 OE1 GLN A 17 -4.573 6.531 -0.636 1.00 0.00 O ATOM 220 NE2 GLN A 17 -5.333 4.869 -1.854 1.00 0.00 N ATOM 0 H GLN A 17 -3.277 4.188 -2.225 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.652 5.056 -4.384 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.470 6.409 -4.958 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.186 4.986 -4.227 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.706 7.609 -2.765 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.225 7.159 -3.514 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.489 4.462 -2.776 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.623 4.363 -1.017 1.00 0.00 H new ATOM 276 N CYS A 21 2.715 1.106 2.868 1.00 0.00 N ATOM 277 CA CYS A 21 2.257 -0.259 3.093 1.00 0.00 C ATOM 278 C CYS A 21 1.257 -0.325 4.252 1.00 0.00 C ATOM 279 O CYS A 21 1.552 0.155 5.344 1.00 0.00 O ATOM 280 CB CYS A 21 3.466 -1.141 3.404 1.00 0.00 C ATOM 281 SG CYS A 21 4.691 -1.233 2.078 1.00 0.00 S ATOM 0 HA CYS A 21 1.752 -0.612 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.952 -0.765 4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.116 -2.149 3.628 1.00 0.00 H new ATOM 286 N GLY A 22 0.082 -0.925 4.045 1.00 0.00 N ATOM 287 CA GLY A 22 -0.911 -1.024 5.103 1.00 0.00 C ATOM 288 C GLY A 22 -2.069 -1.943 4.733 1.00 0.00 C ATOM 289 O GLY A 22 -1.894 -2.917 3.996 1.00 0.00 O ATOM 0 H GLY A 22 -0.198 -1.345 3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.434 -1.393 6.011 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.298 -0.030 5.328 1.00 0.00 H new ATOM 293 N LYS A 23 -3.235 -1.650 5.318 1.00 0.00 N ATOM 294 CA LYS A 23 -4.418 -2.511 5.349 1.00 0.00 C ATOM 295 C LYS A 23 -5.656 -1.804 4.785 1.00 0.00 C ATOM 296 O LYS A 23 -5.635 -0.612 4.479 1.00 0.00 O ATOM 297 CB LYS A 23 -4.683 -2.908 6.815 1.00 0.00 C ATOM 298 CG LYS A 23 -3.556 -3.715 7.474 1.00 0.00 C ATOM 299 CD LYS A 23 -3.473 -5.138 6.918 1.00 0.00 C ATOM 300 CE LYS A 23 -2.528 -5.961 7.797 1.00 0.00 C ATOM 301 NZ LYS A 23 -2.545 -7.388 7.408 1.00 0.00 N ATOM 0 H LYS A 23 -3.385 -0.766 5.804 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.229 -3.387 4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.852 -2.002 7.398 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.603 -3.491 6.859 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.605 -3.207 7.315 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.720 -3.755 8.551 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.463 -5.594 6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.111 -5.120 5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.514 -5.570 7.712 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.821 -5.862 8.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.123 -7.960 8.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.527 -7.693 7.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.998 -7.516 6.533 1.00 0.00 H new ATOM 315 N GLY A 24 -6.755 -2.559 4.712 1.00 0.00 N ATOM 316 CA GLY A 24 -8.089 -2.051 4.407 1.00 0.00 C ATOM 317 C GLY A 24 -8.223 -1.460 3.002 1.00 0.00 C ATOM 318 O GLY A 24 -7.267 -1.439 2.225 1.00 0.00 O ATOM 0 H GLY A 24 -6.738 -3.567 4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.810 -2.861 4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.352 -1.287 5.138 1.00 0.00 H new ATOM 322 N PRO A 25 -9.418 -0.959 2.659 1.00 0.00 N ATOM 323 CA PRO A 25 -9.682 -0.341 1.368 1.00 0.00 C ATOM 324 C PRO A 25 -8.666 0.750 1.027 1.00 0.00 C ATOM 325 O PRO A 25 -8.114 0.754 -0.070 1.00 0.00 O ATOM 326 CB PRO A 25 -11.108 0.211 1.468 1.00 0.00 C ATOM 327 CG PRO A 25 -11.766 -0.716 2.490 1.00 0.00 C ATOM 328 CD PRO A 25 -10.625 -1.007 3.465 1.00 0.00 C ATOM 0 HA PRO A 25 -9.588 -1.063 0.557 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.116 1.249 1.801 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.621 0.180 0.507 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.610 -0.237 2.986 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.144 -1.627 2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.593 -0.269 4.267 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.747 -1.983 3.935 1.00 0.00 H new ATOM 336 N LYS A 26 -8.378 1.648 1.978 1.00 0.00 N ATOM 337 CA LYS A 26 -7.583 2.854 1.728 1.00 0.00 C ATOM 338 C LYS A 26 -6.166 2.544 1.236 1.00 0.00 C ATOM 339 O LYS A 26 -5.690 3.224 0.329 1.00 0.00 O ATOM 340 CB LYS A 26 -7.604 3.758 2.977 1.00 0.00 C ATOM 341 CG LYS A 26 -7.811 5.246 2.648 1.00 0.00 C ATOM 342 CD LYS A 26 -6.574 5.912 2.043 1.00 0.00 C ATOM 343 CE LYS A 26 -6.817 7.407 1.817 1.00 0.00 C ATOM 344 NZ LYS A 26 -5.565 8.082 1.415 1.00 0.00 N ATOM 0 H LYS A 26 -8.691 1.557 2.944 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.044 3.401 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.400 3.426 3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.665 3.640 3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.644 5.344 1.952 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.092 5.776 3.558 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.720 5.774 2.706 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.323 5.433 1.097 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.575 7.545 1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.204 7.860 2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.759 9.084 1.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.869 8.010 2.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.185 7.628 0.560 1.00 0.00 H new ATOM 358 N TYR A 27 -5.510 1.499 1.756 1.00 0.00 N ATOM 359 CA TYR A 27 -4.240 1.056 1.177 1.00 0.00 C ATOM 360 C TYR A 27 -4.483 -0.009 0.114 1.00 0.00 C ATOM 361 O TYR A 27 -3.951 0.082 -0.982 1.00 0.00 O ATOM 362 CB TYR A 27 -3.272 0.490 2.226 1.00 0.00 C ATOM 363 CG TYR A 27 -2.710 1.477 3.239 1.00 0.00 C ATOM 364 CD1 TYR A 27 -3.543 2.134 4.160 1.00 0.00 C ATOM 365 CD2 TYR A 27 -1.320 1.675 3.320 1.00 0.00 C ATOM 366 CE1 TYR A 27 -2.982 2.815 5.253 1.00 0.00 C ATOM 367 CE2 TYR A 27 -0.761 2.423 4.375 1.00 0.00 C ATOM 368 CZ TYR A 27 -1.597 2.947 5.369 1.00 0.00 C ATOM 369 OH TYR A 27 -1.098 3.696 6.386 1.00 0.00 O ATOM 0 H TYR A 27 -5.830 0.956 2.558 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.781 1.941 0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.786 -0.302 2.771 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.436 0.026 1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.615 2.115 4.028 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.675 1.249 2.566 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.626 3.239 6.009 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.305 2.591 4.417 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.119 3.697 6.342 1.00 0.00 H new ATOM 379 N CYS A 28 -5.260 -1.042 0.438 1.00 0.00 N ATOM 380 CA CYS A 28 -5.294 -2.254 -0.366 1.00 0.00 C ATOM 381 C CYS A 28 -6.308 -2.212 -1.513 1.00 0.00 C ATOM 382 O CYS A 28 -6.022 -2.699 -2.607 1.00 0.00 O ATOM 383 CB CYS A 28 -5.570 -3.433 0.564 1.00 0.00 C ATOM 384 SG CYS A 28 -5.087 -5.008 -0.180 1.00 0.00 S ATOM 0 H CYS A 28 -5.873 -1.060 1.253 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.325 -2.358 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.028 -3.292 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.631 -3.459 0.812 1.00 0.00 H new