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 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 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.041 K(o=0.041,f=-1.3) USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= 1.28 (180deg=1.07) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 0.94 (180deg=0.933) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 5.657 2.596 4.420 1.00 0.00 N ATOM 27 CA GLU A 3 6.443 2.984 3.244 1.00 0.00 C ATOM 28 C GLU A 3 6.879 1.787 2.379 1.00 0.00 C ATOM 29 O GLU A 3 7.857 1.106 2.675 1.00 0.00 O ATOM 30 CB GLU A 3 7.642 3.835 3.697 1.00 0.00 C ATOM 31 CG GLU A 3 7.267 5.290 4.032 1.00 0.00 C ATOM 32 CD GLU A 3 6.261 5.451 5.181 1.00 0.00 C ATOM 33 OE1 GLU A 3 6.227 4.579 6.082 1.00 0.00 O ATOM 34 OE2 GLU A 3 5.483 6.440 5.205 1.00 0.00 O ATOM 0 HA GLU A 3 5.802 3.579 2.593 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.095 3.373 4.574 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.397 3.834 2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.176 5.835 4.286 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.854 5.758 3.139 1.00 0.00 H new ATOM 41 N CYS A 4 6.153 1.537 1.284 1.00 0.00 N ATOM 42 CA CYS A 4 6.408 0.408 0.396 1.00 0.00 C ATOM 43 C CYS A 4 7.713 0.574 -0.385 1.00 0.00 C ATOM 44 O CYS A 4 8.163 1.695 -0.653 1.00 0.00 O ATOM 45 CB CYS A 4 5.264 0.276 -0.625 1.00 0.00 C ATOM 46 SG CYS A 4 3.601 0.101 0.063 1.00 0.00 S ATOM 0 H CYS A 4 5.368 2.119 0.991 1.00 0.00 H new ATOM 0 HA CYS A 4 6.481 -0.479 1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.278 1.154 -1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.466 -0.588 -1.257 1.00 0.00 H new ATOM 51 N VAL A 5 8.209 -0.527 -0.953 1.00 0.00 N ATOM 52 CA VAL A 5 9.317 -0.527 -1.919 1.00 0.00 C ATOM 53 C VAL A 5 8.832 -0.098 -3.310 1.00 0.00 C ATOM 54 O VAL A 5 9.036 -0.766 -4.316 1.00 0.00 O ATOM 55 CB VAL A 5 10.068 -1.871 -1.870 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.324 -3.075 -2.457 1.00 0.00 C ATOM 57 CG2 VAL A 5 11.454 -1.762 -2.511 1.00 0.00 C ATOM 0 H VAL A 5 7.849 -1.460 -0.754 1.00 0.00 H new ATOM 0 HA VAL A 5 10.056 0.225 -1.643 1.00 0.00 H new ATOM 0 HB VAL A 5 10.155 -2.073 -0.802 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.946 -3.966 -2.369 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.392 -3.228 -1.912 1.00 0.00 H new ATOM 0 HG13 VAL A 5 9.103 -2.889 -3.508 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.956 -2.728 -2.459 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.350 -1.463 -3.554 1.00 0.00 H new ATOM 0 HG23 VAL A 5 12.044 -1.017 -1.977 1.00 0.00 H new ATOM 67 N ARG A 6 8.106 1.024 -3.340 1.00 0.00 N ATOM 68 CA ARG A 6 7.446 1.621 -4.505 1.00 0.00 C ATOM 69 C ARG A 6 6.483 0.655 -5.193 1.00 0.00 C ATOM 70 O ARG A 6 6.264 0.708 -6.397 1.00 0.00 O ATOM 71 CB ARG A 6 8.480 2.235 -5.460 1.00 0.00 C ATOM 72 CG ARG A 6 9.443 3.225 -4.781 1.00 0.00 C ATOM 73 CD ARG A 6 8.738 4.408 -4.098 1.00 0.00 C ATOM 74 NE ARG A 6 8.304 4.089 -2.725 1.00 0.00 N ATOM 75 CZ ARG A 6 7.246 4.573 -2.086 1.00 0.00 C ATOM 76 NH1 ARG A 6 6.476 5.492 -2.622 1.00 0.00 N ATOM 77 NH2 ARG A 6 6.949 4.092 -0.907 1.00 0.00 N ATOM 0 H ARG A 6 7.954 1.575 -2.495 1.00 0.00 H new ATOM 0 HA ARG A 6 6.817 2.437 -4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.060 1.433 -5.916 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.956 2.748 -6.267 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.035 2.690 -4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.138 3.610 -5.527 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.413 5.264 -4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.872 4.702 -4.691 1.00 0.00 H new ATOM 0 HE ARG A 6 8.880 3.423 -2.210 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.685 5.852 -3.553 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.669 5.845 -2.107 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.526 3.359 -0.495 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.140 4.450 -0.399 1.00 0.00 H new ATOM 91 N GLY A 7 5.862 -0.190 -4.372 1.00 0.00 N ATOM 92 CA GLY A 7 4.762 -1.059 -4.791 1.00 0.00 C ATOM 93 C GLY A 7 4.521 -2.288 -3.910 1.00 0.00 C ATOM 94 O GLY A 7 3.407 -2.823 -3.910 1.00 0.00 O ATOM 0 H GLY A 7 6.110 -0.292 -3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.846 -0.469 -4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.956 -1.396 -5.809 1.00 0.00 H new ATOM 98 N ARG A 8 5.518 -2.747 -3.140 1.00 0.00 N ATOM 99 CA ARG A 8 5.379 -3.917 -2.260 1.00 0.00 C ATOM 100 C ARG A 8 5.823 -3.658 -0.820 1.00 0.00 C ATOM 101 O ARG A 8 6.430 -2.632 -0.518 1.00 0.00 O ATOM 102 CB ARG A 8 6.108 -5.112 -2.906 1.00 0.00 C ATOM 103 CG ARG A 8 5.324 -6.439 -2.886 1.00 0.00 C ATOM 104 CD ARG A 8 4.218 -6.540 -3.951 1.00 0.00 C ATOM 105 NE ARG A 8 3.162 -5.536 -3.757 1.00 0.00 N ATOM 106 CZ ARG A 8 2.255 -5.519 -2.792 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.923 -6.586 -2.106 1.00 0.00 N ATOM 108 NH2 ARG A 8 1.728 -4.373 -2.456 1.00 0.00 N ATOM 0 H ARG A 8 6.443 -2.318 -3.109 1.00 0.00 H new ATOM 0 HA ARG A 8 4.319 -4.152 -2.167 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.341 -4.860 -3.941 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.058 -5.260 -2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.024 -7.263 -3.027 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.876 -6.567 -1.901 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.657 -6.415 -4.941 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.778 -7.537 -3.921 1.00 0.00 H new ATOM 0 HE ARG A 8 3.124 -4.775 -4.435 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.370 -7.481 -2.307 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.218 -6.521 -1.372 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.017 -3.519 -2.933 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.027 -4.331 -1.716 1.00 0.00 H new ATOM 122 N CYS A 9 5.493 -4.602 0.059 1.00 0.00 N ATOM 123 CA CYS A 9 5.632 -4.522 1.505 1.00 0.00 C ATOM 124 C CYS A 9 5.742 -5.944 2.069 1.00 0.00 C ATOM 125 O CYS A 9 5.521 -6.903 1.327 1.00 0.00 O ATOM 126 CB CYS A 9 4.376 -3.843 2.065 1.00 0.00 C ATOM 127 SG CYS A 9 4.620 -2.127 2.565 1.00 0.00 S ATOM 0 H CYS A 9 5.099 -5.494 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 9 6.520 -3.953 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.590 -3.881 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.022 -4.413 2.924 1.00 0.00 H new ATOM 132 N PRO A 10 6.019 -6.093 3.376 1.00 0.00 N ATOM 133 CA PRO A 10 5.911 -7.373 4.060 1.00 0.00 C ATOM 134 C PRO A 10 4.479 -7.922 4.023 1.00 0.00 C ATOM 135 O PRO A 10 3.529 -7.246 3.617 1.00 0.00 O ATOM 136 CB PRO A 10 6.399 -7.114 5.490 1.00 0.00 C ATOM 137 CG PRO A 10 6.104 -5.630 5.697 1.00 0.00 C ATOM 138 CD PRO A 10 6.379 -5.043 4.315 1.00 0.00 C ATOM 0 HA PRO A 10 6.512 -8.141 3.572 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.871 -7.734 6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.461 -7.332 5.598 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.074 -5.461 6.012 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.747 -5.191 6.460 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.788 -4.143 4.145 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.427 -4.761 4.208 1.00 0.00 H new ATOM 146 N SER A 11 4.340 -9.183 4.446 1.00 0.00 N ATOM 147 CA SER A 11 3.109 -9.971 4.483 1.00 0.00 C ATOM 148 C SER A 11 2.151 -9.714 3.324 1.00 0.00 C ATOM 149 O SER A 11 0.938 -9.641 3.487 1.00 0.00 O ATOM 150 CB SER A 11 2.470 -9.730 5.831 1.00 0.00 C ATOM 151 OG SER A 11 3.326 -10.253 6.828 1.00 0.00 O ATOM 0 H SER A 11 5.139 -9.713 4.794 1.00 0.00 H new ATOM 0 HA SER A 11 3.363 -11.023 4.353 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.309 -8.664 5.990 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.493 -10.210 5.879 1.00 0.00 H new ATOM 0 HG SER A 11 2.929 -10.104 7.711 1.00 0.00 H new ATOM 157 N GLY A 12 2.747 -9.551 2.149 1.00 0.00 N ATOM 158 CA GLY A 12 2.094 -9.292 0.870 1.00 0.00 C ATOM 159 C GLY A 12 1.226 -8.031 0.813 1.00 0.00 C ATOM 160 O GLY A 12 0.507 -7.868 -0.171 1.00 0.00 O ATOM 0 H GLY A 12 3.762 -9.599 2.057 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.861 -9.218 0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.472 -10.151 0.620 1.00 0.00 H new ATOM 164 N MET A 13 1.263 -7.146 1.820 1.00 0.00 N ATOM 165 CA MET A 13 0.204 -6.150 2.044 1.00 0.00 C ATOM 166 C MET A 13 -0.115 -5.279 0.824 1.00 0.00 C ATOM 167 O MET A 13 0.676 -5.152 -0.114 1.00 0.00 O ATOM 168 CB MET A 13 0.578 -5.251 3.228 1.00 0.00 C ATOM 169 CG MET A 13 0.561 -6.024 4.547 1.00 0.00 C ATOM 170 SD MET A 13 -1.112 -6.425 5.114 1.00 0.00 S ATOM 171 CE MET A 13 -0.693 -7.588 6.436 1.00 0.00 C ATOM 0 H MET A 13 2.023 -7.100 2.499 1.00 0.00 H new ATOM 0 HA MET A 13 -0.700 -6.721 2.254 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.569 -4.828 3.066 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.119 -4.415 3.286 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.129 -6.947 4.428 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.066 -5.435 5.313 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.607 -7.947 6.908 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.145 -8.432 6.018 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.074 -7.086 7.180 1.00 0.00 H new ATOM 181 N CYS A 14 -1.269 -4.612 0.847 1.00 0.00 N ATOM 182 CA CYS A 14 -1.651 -3.742 -0.261 1.00 0.00 C ATOM 183 C CYS A 14 -1.011 -2.379 -0.040 1.00 0.00 C ATOM 184 O CYS A 14 -0.991 -1.924 1.102 1.00 0.00 O ATOM 185 CB CYS A 14 -3.166 -3.540 -0.335 1.00 0.00 C ATOM 186 SG CYS A 14 -4.249 -4.974 -0.133 1.00 0.00 S ATOM 0 H CYS A 14 -1.945 -4.657 1.609 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.318 -4.209 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.439 -2.811 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.392 -3.090 -1.302 1.00 0.00 H new ATOM 191 N CYS A 15 -0.563 -1.718 -1.110 1.00 0.00 N ATOM 192 CA CYS A 15 -0.076 -0.349 -1.070 1.00 0.00 C ATOM 193 C CYS A 15 -1.124 0.594 -1.672 1.00 0.00 C ATOM 194 O CYS A 15 -1.616 0.330 -2.773 1.00 0.00 O ATOM 195 CB CYS A 15 1.226 -0.272 -1.878 1.00 0.00 C ATOM 196 SG CYS A 15 2.628 -1.196 -1.183 1.00 0.00 S ATOM 0 H CYS A 15 -0.531 -2.132 -2.042 1.00 0.00 H new ATOM 0 HA CYS A 15 0.109 -0.048 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.032 -0.642 -2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.514 0.775 -1.973 1.00 0.00 H new ATOM 201 N SER A 16 -1.398 1.728 -1.020 1.00 0.00 N ATOM 202 CA SER A 16 -1.936 2.889 -1.721 1.00 0.00 C ATOM 203 C SER A 16 -0.876 3.381 -2.706 1.00 0.00 C ATOM 204 O SER A 16 0.314 3.110 -2.543 1.00 0.00 O ATOM 205 CB SER A 16 -2.308 4.003 -0.731 1.00 0.00 C ATOM 206 OG SER A 16 -1.173 4.427 -0.004 1.00 0.00 O ATOM 0 H SER A 16 -1.257 1.863 -0.019 1.00 0.00 H new ATOM 0 HA SER A 16 -2.845 2.610 -2.254 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.736 4.848 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.073 3.644 -0.043 1.00 0.00 H new ATOM 0 HG SER A 16 -1.431 5.138 0.620 1.00 0.00 H new ATOM 212 N GLN A 17 -1.286 4.095 -3.753 1.00 0.00 N ATOM 213 CA GLN A 17 -0.412 4.330 -4.907 1.00 0.00 C ATOM 214 C GLN A 17 0.618 5.442 -4.670 1.00 0.00 C ATOM 215 O GLN A 17 1.542 5.610 -5.458 1.00 0.00 O ATOM 216 CB GLN A 17 -1.282 4.527 -6.157 1.00 0.00 C ATOM 217 CG GLN A 17 -1.747 3.174 -6.732 1.00 0.00 C ATOM 218 CD GLN A 17 -2.181 2.182 -5.653 1.00 0.00 C ATOM 219 OE1 GLN A 17 -3.193 2.356 -4.981 1.00 0.00 O ATOM 220 NE2 GLN A 17 -1.393 1.161 -5.378 1.00 0.00 N ATOM 0 H GLN A 17 -2.211 4.519 -3.829 1.00 0.00 H new ATOM 0 HA GLN A 17 0.211 3.451 -5.069 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.150 5.136 -5.906 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.718 5.072 -6.914 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -2.578 3.343 -7.417 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.937 2.736 -7.315 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.549 1.005 -5.929 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.628 0.527 -4.614 1.00 0.00 H new ATOM 276 N CYS A 21 1.556 0.959 2.720 1.00 0.00 N ATOM 277 CA CYS A 21 0.769 -0.272 2.800 1.00 0.00 C ATOM 278 C CYS A 21 0.049 -0.545 4.114 1.00 0.00 C ATOM 279 O CYS A 21 0.390 -0.009 5.166 1.00 0.00 O ATOM 280 CB CYS A 21 1.662 -1.479 2.498 1.00 0.00 C ATOM 281 SG CYS A 21 2.981 -1.757 3.707 1.00 0.00 S ATOM 0 HA CYS A 21 -0.016 -0.119 2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.039 -2.372 2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.111 -1.346 1.514 1.00 0.00 H new ATOM 286 N GLY A 22 -0.890 -1.497 4.044 1.00 0.00 N ATOM 287 CA GLY A 22 -1.484 -2.099 5.231 1.00 0.00 C ATOM 288 C GLY A 22 -2.808 -2.802 4.941 1.00 0.00 C ATOM 289 O GLY A 22 -3.435 -2.596 3.901 1.00 0.00 O ATOM 0 H GLY A 22 -1.254 -1.866 3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.783 -2.817 5.658 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.646 -1.326 5.982 1.00 0.00 H new ATOM 293 N LYS A 23 -3.277 -3.612 5.894 1.00 0.00 N ATOM 294 CA LYS A 23 -4.517 -4.386 5.773 1.00 0.00 C ATOM 295 C LYS A 23 -5.757 -3.507 5.986 1.00 0.00 C ATOM 296 O LYS A 23 -6.575 -3.798 6.862 1.00 0.00 O ATOM 297 CB LYS A 23 -4.471 -5.558 6.767 1.00 0.00 C ATOM 298 CG LYS A 23 -5.536 -6.618 6.441 1.00 0.00 C ATOM 299 CD LYS A 23 -5.870 -7.506 7.647 1.00 0.00 C ATOM 300 CE LYS A 23 -6.402 -6.728 8.862 1.00 0.00 C ATOM 301 NZ LYS A 23 -7.517 -5.817 8.508 1.00 0.00 N ATOM 0 H LYS A 23 -2.800 -3.751 6.785 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.596 -4.781 4.760 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.482 -6.016 6.745 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.627 -5.184 7.779 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.444 -6.122 6.096 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.183 -7.243 5.621 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.613 -8.246 7.347 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.975 -8.054 7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.740 -7.433 9.621 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.590 -6.149 9.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.994 -5.498 9.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.143 -4.993 7.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.198 -6.320 7.904 1.00 0.00 H new ATOM 315 N GLY A 24 -5.903 -2.430 5.210 1.00 0.00 N ATOM 316 CA GLY A 24 -7.030 -1.509 5.366 1.00 0.00 C ATOM 317 C GLY A 24 -7.476 -0.854 4.057 1.00 0.00 C ATOM 318 O GLY A 24 -6.691 -0.714 3.114 1.00 0.00 O ATOM 0 H GLY A 24 -5.253 -2.175 4.466 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.873 -2.050 5.797 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.755 -0.730 6.077 1.00 0.00 H new ATOM 322 N PRO A 25 -8.734 -0.390 3.999 1.00 0.00 N ATOM 323 CA PRO A 25 -9.351 0.104 2.776 1.00 0.00 C ATOM 324 C PRO A 25 -8.596 1.302 2.209 1.00 0.00 C ATOM 325 O PRO A 25 -8.294 1.321 1.016 1.00 0.00 O ATOM 326 CB PRO A 25 -10.801 0.436 3.146 1.00 0.00 C ATOM 327 CG PRO A 25 -10.763 0.633 4.663 1.00 0.00 C ATOM 328 CD PRO A 25 -9.675 -0.345 5.104 1.00 0.00 C ATOM 0 HA PRO A 25 -9.320 -0.640 1.980 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.147 1.335 2.636 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.479 -0.370 2.866 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.516 1.660 4.931 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.724 0.405 5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.191 -0.008 6.020 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.091 -1.332 5.307 1.00 0.00 H new ATOM 336 N LYS A 26 -8.189 2.254 3.057 1.00 0.00 N ATOM 337 CA LYS A 26 -7.400 3.413 2.634 1.00 0.00 C ATOM 338 C LYS A 26 -6.042 3.064 2.042 1.00 0.00 C ATOM 339 O LYS A 26 -5.466 3.952 1.412 1.00 0.00 O ATOM 340 CB LYS A 26 -7.196 4.373 3.810 1.00 0.00 C ATOM 341 CG LYS A 26 -8.391 5.310 4.009 1.00 0.00 C ATOM 342 CD LYS A 26 -8.609 6.296 2.847 1.00 0.00 C ATOM 343 CE LYS A 26 -7.368 7.139 2.511 1.00 0.00 C ATOM 344 NZ LYS A 26 -6.558 6.587 1.397 1.00 0.00 N ATOM 0 H LYS A 26 -8.398 2.241 4.055 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.980 3.882 1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.032 3.798 4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.297 4.965 3.641 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.292 4.711 4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.248 5.875 4.930 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.909 5.738 1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.434 6.963 3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.685 8.149 2.253 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.742 7.219 3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.721 7.185 1.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.255 5.621 1.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.130 6.567 0.529 1.00 0.00 H new ATOM 358 N TYR A 27 -5.567 1.827 2.206 1.00 0.00 N ATOM 359 CA TYR A 27 -4.385 1.321 1.524 1.00 0.00 C ATOM 360 C TYR A 27 -4.794 0.502 0.304 1.00 0.00 C ATOM 361 O TYR A 27 -4.368 0.784 -0.812 1.00 0.00 O ATOM 362 CB TYR A 27 -3.556 0.467 2.490 1.00 0.00 C ATOM 363 CG TYR A 27 -2.916 1.242 3.622 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.974 2.238 3.321 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.182 0.920 4.967 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.188 2.798 4.341 1.00 0.00 C ATOM 367 CE2 TYR A 27 -2.469 1.568 5.996 1.00 0.00 C ATOM 368 CZ TYR A 27 -1.459 2.491 5.681 1.00 0.00 C ATOM 369 OH TYR A 27 -0.821 3.178 6.666 1.00 0.00 O ATOM 0 H TYR A 27 -6.002 1.144 2.826 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.778 2.161 1.187 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.197 -0.306 2.913 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.773 -0.041 1.926 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.853 2.575 2.302 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.930 0.179 5.209 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.375 3.465 4.093 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.700 1.354 7.029 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.118 2.848 7.540 1.00 0.00 H new ATOM 379 N CYS A 28 -5.632 -0.516 0.501 1.00 0.00 N ATOM 380 CA CYS A 28 -5.887 -1.499 -0.536 1.00 0.00 C ATOM 381 C CYS A 28 -6.903 -0.992 -1.569 1.00 0.00 C ATOM 382 O CYS A 28 -6.681 -1.112 -2.778 1.00 0.00 O ATOM 383 CB CYS A 28 -6.328 -2.789 0.161 1.00 0.00 C ATOM 384 SG CYS A 28 -6.042 -4.277 -0.832 1.00 0.00 S ATOM 0 H CYS A 28 -6.142 -0.676 1.370 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.984 -1.691 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.793 -2.884 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.389 -2.719 0.401 1.00 0.00 H new