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= 0.917 K(o=2,f=-7.1!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 159:sc= 1.09 (180deg=0) USER MOD Set 2.1: A 11 SER OG : rot -47:sc= 1 USER MOD Set 2.2: 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+ -177:sc= 1.72 (180deg=1.58) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.564 2.953 3.175 1.00 0.00 N ATOM 27 CA GLU A 3 6.280 3.103 1.758 1.00 0.00 C ATOM 28 C GLU A 3 6.794 1.885 0.986 1.00 0.00 C ATOM 29 O GLU A 3 7.804 1.285 1.351 1.00 0.00 O ATOM 30 CB GLU A 3 6.903 4.418 1.252 1.00 0.00 C ATOM 31 CG GLU A 3 8.410 4.612 1.516 1.00 0.00 C ATOM 32 CD GLU A 3 8.724 4.920 2.988 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.650 6.099 3.400 1.00 0.00 O ATOM 34 OE2 GLU A 3 8.951 3.957 3.763 1.00 0.00 O ATOM 0 HA GLU A 3 5.204 3.155 1.594 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.734 4.484 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.367 5.248 1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.945 3.711 1.216 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.781 5.425 0.893 1.00 0.00 H new ATOM 41 N CYS A 4 6.100 1.482 -0.081 1.00 0.00 N ATOM 42 CA CYS A 4 6.407 0.207 -0.709 1.00 0.00 C ATOM 43 C CYS A 4 7.794 0.173 -1.347 1.00 0.00 C ATOM 44 O CYS A 4 8.349 1.171 -1.819 1.00 0.00 O ATOM 45 CB CYS A 4 5.344 -0.168 -1.745 1.00 0.00 C ATOM 46 SG CYS A 4 3.736 -0.627 -1.053 1.00 0.00 S ATOM 0 H CYS A 4 5.342 2.008 -0.515 1.00 0.00 H new ATOM 0 HA CYS A 4 6.404 -0.531 0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.205 0.674 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.717 -1.000 -2.343 1.00 0.00 H new ATOM 51 N VAL A 5 8.298 -1.050 -1.471 1.00 0.00 N ATOM 52 CA VAL A 5 9.597 -1.434 -2.018 1.00 0.00 C ATOM 53 C VAL A 5 9.479 -1.507 -3.537 1.00 0.00 C ATOM 54 O VAL A 5 9.609 -2.562 -4.156 1.00 0.00 O ATOM 55 CB VAL A 5 10.053 -2.767 -1.398 1.00 0.00 C ATOM 56 CG1 VAL A 5 11.507 -3.081 -1.763 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.974 -2.713 0.133 1.00 0.00 C ATOM 0 H VAL A 5 7.766 -1.866 -1.167 1.00 0.00 H new ATOM 0 HA VAL A 5 10.358 -0.695 -1.770 1.00 0.00 H new ATOM 0 HB VAL A 5 9.389 -3.536 -1.792 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.799 -4.028 -1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.603 -3.152 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 5 12.155 -2.287 -1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.301 -3.666 0.548 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.619 -1.916 0.503 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.946 -2.518 0.438 1.00 0.00 H new ATOM 67 N ARG A 6 9.121 -0.370 -4.138 1.00 0.00 N ATOM 68 CA ARG A 6 8.785 -0.245 -5.558 1.00 0.00 C ATOM 69 C ARG A 6 7.622 -1.188 -5.866 1.00 0.00 C ATOM 70 O ARG A 6 7.736 -2.146 -6.625 1.00 0.00 O ATOM 71 CB ARG A 6 10.015 -0.467 -6.459 1.00 0.00 C ATOM 72 CG ARG A 6 11.283 0.294 -6.030 1.00 0.00 C ATOM 73 CD ARG A 6 11.123 1.822 -5.904 1.00 0.00 C ATOM 74 NE ARG A 6 11.403 2.274 -4.528 1.00 0.00 N ATOM 75 CZ ARG A 6 10.496 2.375 -3.569 1.00 0.00 C ATOM 76 NH1 ARG A 6 9.240 2.642 -3.829 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.797 2.139 -2.316 1.00 0.00 N ATOM 0 H ARG A 6 9.055 0.515 -3.635 1.00 0.00 H new ATOM 0 HA ARG A 6 8.464 0.773 -5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.240 -1.533 -6.484 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.759 -0.172 -7.477 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.616 -0.100 -5.070 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.073 0.086 -6.751 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.800 2.320 -6.598 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.110 2.109 -6.185 1.00 0.00 H new ATOM 0 HE ARG A 6 12.364 2.527 -4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.937 2.779 -4.793 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.565 2.713 -3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.748 1.871 -2.062 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.081 2.223 -1.595 1.00 0.00 H new ATOM 91 N GLY A 7 6.508 -0.944 -5.177 1.00 0.00 N ATOM 92 CA GLY A 7 5.225 -1.601 -5.438 1.00 0.00 C ATOM 93 C GLY A 7 4.978 -2.908 -4.677 1.00 0.00 C ATOM 94 O GLY A 7 3.908 -3.490 -4.825 1.00 0.00 O ATOM 0 H GLY A 7 6.470 -0.274 -4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.424 -0.903 -5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.154 -1.806 -6.506 1.00 0.00 H new ATOM 98 N ARG A 8 5.931 -3.390 -3.870 1.00 0.00 N ATOM 99 CA ARG A 8 5.754 -4.553 -2.999 1.00 0.00 C ATOM 100 C ARG A 8 5.925 -4.135 -1.535 1.00 0.00 C ATOM 101 O ARG A 8 6.492 -3.081 -1.266 1.00 0.00 O ATOM 102 CB ARG A 8 6.804 -5.606 -3.377 1.00 0.00 C ATOM 103 CG ARG A 8 6.492 -6.401 -4.658 1.00 0.00 C ATOM 104 CD ARG A 8 6.625 -5.620 -5.976 1.00 0.00 C ATOM 105 NE ARG A 8 7.886 -4.863 -6.062 1.00 0.00 N ATOM 106 CZ ARG A 8 9.112 -5.357 -6.127 1.00 0.00 C ATOM 107 NH1 ARG A 8 9.331 -6.622 -6.398 1.00 0.00 N ATOM 108 NH2 ARG A 8 10.141 -4.578 -5.907 1.00 0.00 N ATOM 0 H ARG A 8 6.860 -2.975 -3.805 1.00 0.00 H new ATOM 0 HA ARG A 8 4.754 -4.969 -3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.767 -5.110 -3.500 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.910 -6.307 -2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.157 -7.264 -4.699 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.475 -6.786 -4.586 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.565 -6.315 -6.813 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.785 -4.932 -6.072 1.00 0.00 H new ATOM 0 HE ARG A 8 7.805 -3.846 -6.073 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.546 -7.251 -6.565 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.287 -6.976 -6.442 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.997 -3.593 -5.686 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.087 -4.956 -5.956 1.00 0.00 H new ATOM 122 N CYS A 9 5.498 -4.964 -0.584 1.00 0.00 N ATOM 123 CA CYS A 9 5.743 -4.763 0.844 1.00 0.00 C ATOM 124 C CYS A 9 5.507 -6.097 1.573 1.00 0.00 C ATOM 125 O CYS A 9 5.003 -7.032 0.949 1.00 0.00 O ATOM 126 CB CYS A 9 4.851 -3.615 1.348 1.00 0.00 C ATOM 127 SG CYS A 9 5.731 -2.319 2.270 1.00 0.00 S ATOM 0 H CYS A 9 4.963 -5.808 -0.787 1.00 0.00 H new ATOM 0 HA CYS A 9 6.773 -4.467 1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.352 -3.159 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.072 -4.032 1.987 1.00 0.00 H new ATOM 132 N PRO A 10 5.886 -6.233 2.854 1.00 0.00 N ATOM 133 CA PRO A 10 5.826 -7.501 3.567 1.00 0.00 C ATOM 134 C PRO A 10 4.426 -7.766 4.129 1.00 0.00 C ATOM 135 O PRO A 10 3.495 -6.987 3.935 1.00 0.00 O ATOM 136 CB PRO A 10 6.883 -7.368 4.668 1.00 0.00 C ATOM 137 CG PRO A 10 6.803 -5.887 5.029 1.00 0.00 C ATOM 138 CD PRO A 10 6.489 -5.212 3.692 1.00 0.00 C ATOM 0 HA PRO A 10 6.025 -8.355 2.919 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.660 -8.006 5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.875 -7.646 4.313 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.025 -5.695 5.768 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.740 -5.525 5.451 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.810 -4.371 3.831 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.395 -4.817 3.233 1.00 0.00 H new ATOM 146 N SER A 11 4.271 -8.898 4.825 1.00 0.00 N ATOM 147 CA SER A 11 3.054 -9.277 5.560 1.00 0.00 C ATOM 148 C SER A 11 1.763 -9.200 4.745 1.00 0.00 C ATOM 149 O SER A 11 0.672 -8.942 5.268 1.00 0.00 O ATOM 150 CB SER A 11 2.960 -8.430 6.823 1.00 0.00 C ATOM 151 OG SER A 11 1.871 -8.852 7.615 1.00 0.00 O ATOM 0 H SER A 11 5.010 -9.598 4.896 1.00 0.00 H new ATOM 0 HA SER A 11 3.151 -10.334 5.809 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.886 -8.510 7.393 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.840 -7.380 6.557 1.00 0.00 H new ATOM 0 HG SER A 11 1.077 -8.958 7.050 1.00 0.00 H new ATOM 157 N GLY A 12 1.924 -9.413 3.446 1.00 0.00 N ATOM 158 CA GLY A 12 0.904 -9.240 2.419 1.00 0.00 C ATOM 159 C GLY A 12 0.189 -7.891 2.514 1.00 0.00 C ATOM 160 O GLY A 12 -1.033 -7.844 2.379 1.00 0.00 O ATOM 0 H GLY A 12 2.814 -9.727 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.366 -9.333 1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.170 -10.042 2.504 1.00 0.00 H new ATOM 164 N MET A 13 0.900 -6.812 2.849 1.00 0.00 N ATOM 165 CA MET A 13 0.301 -5.479 2.828 1.00 0.00 C ATOM 166 C MET A 13 0.181 -4.965 1.389 1.00 0.00 C ATOM 167 O MET A 13 0.810 -5.482 0.469 1.00 0.00 O ATOM 168 CB MET A 13 1.131 -4.510 3.675 1.00 0.00 C ATOM 169 CG MET A 13 1.237 -4.937 5.143 1.00 0.00 C ATOM 170 SD MET A 13 -0.340 -5.060 6.025 1.00 0.00 S ATOM 171 CE MET A 13 0.286 -5.426 7.685 1.00 0.00 C ATOM 0 H MET A 13 1.879 -6.835 3.134 1.00 0.00 H new ATOM 0 HA MET A 13 -0.700 -5.543 3.254 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.132 -4.432 3.252 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.685 -3.517 3.623 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.737 -5.905 5.188 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.874 -4.224 5.667 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.552 -5.537 8.374 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.861 -6.352 7.661 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.926 -4.610 8.021 1.00 0.00 H new ATOM 181 N CYS A 14 -0.617 -3.917 1.204 1.00 0.00 N ATOM 182 CA CYS A 14 -0.908 -3.321 -0.090 1.00 0.00 C ATOM 183 C CYS A 14 -0.423 -1.868 -0.124 1.00 0.00 C ATOM 184 O CYS A 14 -0.370 -1.217 0.921 1.00 0.00 O ATOM 185 CB CYS A 14 -2.424 -3.343 -0.307 1.00 0.00 C ATOM 186 SG CYS A 14 -3.297 -4.884 0.096 1.00 0.00 S ATOM 0 H CYS A 14 -1.091 -3.448 1.975 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.399 -3.885 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.862 -2.541 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.619 -3.108 -1.353 1.00 0.00 H new ATOM 191 N CYS A 15 -0.126 -1.354 -1.322 1.00 0.00 N ATOM 192 CA CYS A 15 0.385 -0.005 -1.534 1.00 0.00 C ATOM 193 C CYS A 15 -0.755 0.996 -1.754 1.00 0.00 C ATOM 194 O CYS A 15 -1.579 0.808 -2.651 1.00 0.00 O ATOM 195 CB CYS A 15 1.312 -0.029 -2.755 1.00 0.00 C ATOM 196 SG CYS A 15 2.639 -1.256 -2.641 1.00 0.00 S ATOM 0 H CYS A 15 -0.239 -1.880 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 15 0.931 0.316 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.718 -0.231 -3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.754 0.959 -2.884 1.00 0.00 H new ATOM 201 N SER A 16 -0.798 2.062 -0.954 1.00 0.00 N ATOM 202 CA SER A 16 -1.847 3.077 -0.967 1.00 0.00 C ATOM 203 C SER A 16 -1.640 4.131 -2.047 1.00 0.00 C ATOM 204 O SER A 16 -0.665 4.109 -2.796 1.00 0.00 O ATOM 205 CB SER A 16 -1.854 3.787 0.382 1.00 0.00 C ATOM 206 OG SER A 16 -0.796 4.725 0.449 1.00 0.00 O ATOM 0 H SER A 16 -0.078 2.247 -0.256 1.00 0.00 H new ATOM 0 HA SER A 16 -2.787 2.565 -1.171 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.808 4.293 0.529 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.753 3.057 1.185 1.00 0.00 H new ATOM 0 HG SER A 16 -0.813 5.175 1.319 1.00 0.00 H new ATOM 212 N GLN A 17 -2.510 5.143 -2.068 1.00 0.00 N ATOM 213 CA GLN A 17 -2.305 6.320 -2.895 1.00 0.00 C ATOM 214 C GLN A 17 -1.215 7.268 -2.367 1.00 0.00 C ATOM 215 O GLN A 17 -0.889 8.244 -3.032 1.00 0.00 O ATOM 216 CB GLN A 17 -3.641 7.020 -3.135 1.00 0.00 C ATOM 217 CG GLN A 17 -4.179 7.660 -1.859 1.00 0.00 C ATOM 218 CD GLN A 17 -5.523 8.332 -2.106 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.570 7.831 -1.722 1.00 0.00 O ATOM 220 NE2 GLN A 17 -5.541 9.473 -2.767 1.00 0.00 N ATOM 0 H GLN A 17 -3.367 5.164 -1.515 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.914 5.983 -3.855 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.519 7.785 -3.902 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.366 6.300 -3.515 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.286 6.900 -1.085 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.464 8.395 -1.488 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.667 9.891 -3.087 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.429 9.938 -2.958 1.00 0.00 H new ATOM 276 N CYS A 21 2.173 1.206 2.899 1.00 0.00 N ATOM 277 CA CYS A 21 1.917 -0.223 3.052 1.00 0.00 C ATOM 278 C CYS A 21 0.889 -0.522 4.142 1.00 0.00 C ATOM 279 O CYS A 21 1.181 -0.342 5.322 1.00 0.00 O ATOM 280 CB CYS A 21 3.231 -0.938 3.383 1.00 0.00 C ATOM 281 SG CYS A 21 4.521 -0.688 2.146 1.00 0.00 S ATOM 0 HA CYS A 21 1.505 -0.585 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.593 -0.586 4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.038 -2.006 3.484 1.00 0.00 H new ATOM 286 N GLY A 22 -0.283 -1.057 3.787 1.00 0.00 N ATOM 287 CA GLY A 22 -1.175 -1.601 4.808 1.00 0.00 C ATOM 288 C GLY A 22 -2.240 -2.525 4.232 1.00 0.00 C ATOM 289 O GLY A 22 -2.311 -2.734 3.022 1.00 0.00 O ATOM 0 H GLY A 22 -0.627 -1.124 2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.586 -2.148 5.544 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.660 -0.779 5.335 1.00 0.00 H new ATOM 293 N LYS A 23 -3.081 -3.087 5.099 1.00 0.00 N ATOM 294 CA LYS A 23 -4.268 -3.851 4.706 1.00 0.00 C ATOM 295 C LYS A 23 -5.506 -2.956 4.792 1.00 0.00 C ATOM 296 O LYS A 23 -5.451 -1.848 5.317 1.00 0.00 O ATOM 297 CB LYS A 23 -4.390 -5.091 5.607 1.00 0.00 C ATOM 298 CG LYS A 23 -3.647 -6.294 5.009 1.00 0.00 C ATOM 299 CD LYS A 23 -3.466 -7.382 6.074 1.00 0.00 C ATOM 300 CE LYS A 23 -3.190 -8.763 5.468 1.00 0.00 C ATOM 301 NZ LYS A 23 -1.942 -8.807 4.675 1.00 0.00 N ATOM 0 H LYS A 23 -2.957 -3.024 6.109 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.179 -4.191 3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.986 -4.866 6.594 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.442 -5.342 5.742 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.206 -6.692 4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.675 -5.979 4.630 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.642 -7.107 6.732 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.363 -7.433 6.691 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.131 -9.500 6.269 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.028 -9.049 4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.834 -9.750 4.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.983 -8.090 3.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.130 -8.612 5.295 1.00 0.00 H new ATOM 315 N GLY A 24 -6.639 -3.446 4.293 1.00 0.00 N ATOM 316 CA GLY A 24 -7.898 -2.711 4.361 1.00 0.00 C ATOM 317 C GLY A 24 -8.005 -1.576 3.335 1.00 0.00 C ATOM 318 O GLY A 24 -7.106 -1.372 2.511 1.00 0.00 O ATOM 0 H GLY A 24 -6.710 -4.355 3.835 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.723 -3.406 4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.013 -2.296 5.362 1.00 0.00 H new ATOM 322 N PRO A 25 -9.135 -0.849 3.365 1.00 0.00 N ATOM 323 CA PRO A 25 -9.568 0.075 2.326 1.00 0.00 C ATOM 324 C PRO A 25 -8.485 1.019 1.806 1.00 0.00 C ATOM 325 O PRO A 25 -8.020 0.836 0.683 1.00 0.00 O ATOM 326 CB PRO A 25 -10.789 0.800 2.902 1.00 0.00 C ATOM 327 CG PRO A 25 -11.412 -0.285 3.778 1.00 0.00 C ATOM 328 CD PRO A 25 -10.191 -0.998 4.357 1.00 0.00 C ATOM 0 HA PRO A 25 -9.821 -0.477 1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.507 1.680 3.480 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.471 1.137 2.121 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.041 0.139 4.561 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.038 -0.963 3.198 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.897 -0.558 5.310 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.405 -2.050 4.544 1.00 0.00 H new ATOM 336 N LYS A 26 -8.069 2.029 2.581 1.00 0.00 N ATOM 337 CA LYS A 26 -7.227 3.117 2.074 1.00 0.00 C ATOM 338 C LYS A 26 -5.868 2.658 1.546 1.00 0.00 C ATOM 339 O LYS A 26 -5.301 3.318 0.678 1.00 0.00 O ATOM 340 CB LYS A 26 -7.001 4.151 3.182 1.00 0.00 C ATOM 341 CG LYS A 26 -8.247 4.993 3.500 1.00 0.00 C ATOM 342 CD LYS A 26 -8.170 6.368 2.818 1.00 0.00 C ATOM 343 CE LYS A 26 -8.099 6.227 1.295 1.00 0.00 C ATOM 344 NZ LYS A 26 -7.673 7.477 0.638 1.00 0.00 N ATOM 0 H LYS A 26 -8.305 2.114 3.570 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.767 3.546 1.230 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.679 3.637 4.088 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.189 4.816 2.887 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.141 4.467 3.166 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.338 5.122 4.578 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.043 6.962 3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.293 6.907 3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.403 5.428 1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.077 5.933 0.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.299 7.262 -0.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.487 8.119 0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.932 7.933 1.207 1.00 0.00 H new ATOM 358 N TYR A 27 -5.352 1.538 2.042 1.00 0.00 N ATOM 359 CA TYR A 27 -4.094 0.989 1.560 1.00 0.00 C ATOM 360 C TYR A 27 -4.313 0.096 0.347 1.00 0.00 C ATOM 361 O TYR A 27 -3.579 0.175 -0.637 1.00 0.00 O ATOM 362 CB TYR A 27 -3.429 0.184 2.672 1.00 0.00 C ATOM 363 CG TYR A 27 -2.995 1.008 3.872 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.803 1.747 3.798 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.723 0.991 5.077 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.300 2.409 4.933 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.250 1.708 6.196 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.045 2.428 6.117 1.00 0.00 C ATOM 369 OH TYR A 27 -1.675 3.254 7.134 1.00 0.00 O ATOM 0 H TYR A 27 -5.791 0.991 2.783 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.450 1.817 1.264 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.121 -0.588 3.008 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.557 -0.326 2.263 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.268 1.808 2.862 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.643 0.429 5.145 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.340 2.902 4.890 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.815 1.704 7.116 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.297 3.148 7.884 1.00 0.00 H new ATOM 379 N CYS A 28 -5.317 -0.778 0.414 1.00 0.00 N ATOM 380 CA CYS A 28 -5.423 -1.859 -0.542 1.00 0.00 C ATOM 381 C CYS A 28 -6.392 -1.558 -1.689 1.00 0.00 C ATOM 382 O CYS A 28 -6.084 -1.879 -2.839 1.00 0.00 O ATOM 383 CB CYS A 28 -5.763 -3.127 0.234 1.00 0.00 C ATOM 384 SG CYS A 28 -5.196 -4.616 -0.623 1.00 0.00 S ATOM 0 H CYS A 28 -6.057 -0.753 1.116 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.470 -1.996 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.306 -3.081 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.841 -3.183 0.384 1.00 0.00 H new