USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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= -0.0259 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -29:sc= 0.223 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 2.33 (180deg=2.15) 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 42 N CYS A 4 -4.534 3.146 -0.437 1.00 0.00 N ATOM 43 CA CYS A 4 -4.997 3.054 0.942 1.00 0.00 C ATOM 44 C CYS A 4 -5.934 4.201 1.288 1.00 0.00 C ATOM 45 O CYS A 4 -5.895 5.293 0.726 1.00 0.00 O ATOM 46 CB CYS A 4 -3.882 2.980 1.987 1.00 0.00 C ATOM 47 SG CYS A 4 -3.067 1.377 2.200 1.00 0.00 S ATOM 0 HA CYS A 4 -5.529 2.104 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.121 3.715 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.298 3.280 2.949 1.00 0.00 H new ATOM 52 N VAL A 5 -6.732 3.920 2.305 1.00 0.00 N ATOM 53 CA VAL A 5 -7.775 4.763 2.855 1.00 0.00 C ATOM 54 C VAL A 5 -7.222 5.332 4.153 1.00 0.00 C ATOM 55 O VAL A 5 -7.472 4.836 5.256 1.00 0.00 O ATOM 56 CB VAL A 5 -9.077 3.970 3.020 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.186 4.883 3.562 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.508 3.405 1.660 1.00 0.00 C ATOM 0 H VAL A 5 -6.661 3.032 2.802 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.041 5.587 2.194 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.908 3.154 3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.106 4.310 3.675 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.886 5.284 4.530 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.354 5.705 2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.434 2.841 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.669 4.225 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.729 2.747 1.276 1.00 0.00 H new ATOM 68 N ARG A 6 -6.381 6.347 3.965 1.00 0.00 N ATOM 69 CA ARG A 6 -5.588 6.982 5.007 1.00 0.00 C ATOM 70 C ARG A 6 -4.899 5.918 5.872 1.00 0.00 C ATOM 71 O ARG A 6 -5.001 5.948 7.098 1.00 0.00 O ATOM 72 CB ARG A 6 -6.448 7.962 5.819 1.00 0.00 C ATOM 73 CG ARG A 6 -7.157 9.006 4.943 1.00 0.00 C ATOM 74 CD ARG A 6 -6.197 9.919 4.167 1.00 0.00 C ATOM 75 NE ARG A 6 -6.939 10.966 3.444 1.00 0.00 N ATOM 76 CZ ARG A 6 -6.382 11.912 2.668 1.00 0.00 C ATOM 77 NH1 ARG A 6 -5.054 11.951 2.516 1.00 0.00 N ATOM 78 NH2 ARG A 6 -7.155 12.811 2.049 1.00 0.00 N ATOM 0 H ARG A 6 -6.230 6.763 3.046 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.795 7.576 4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.194 7.401 6.382 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.818 8.474 6.546 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.806 8.492 4.235 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.798 9.621 5.574 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.489 10.379 4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.615 9.326 3.461 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.954 10.974 3.540 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.466 11.264 2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.629 12.668 1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.168 12.779 2.166 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.732 13.528 1.460 1.00 0.00 H new ATOM 92 N GLY A 7 -4.222 4.976 5.205 1.00 0.00 N ATOM 93 CA GLY A 7 -3.367 3.970 5.806 1.00 0.00 C ATOM 94 C GLY A 7 -4.022 2.594 5.997 1.00 0.00 C ATOM 95 O GLY A 7 -3.591 1.832 6.857 1.00 0.00 O ATOM 0 H GLY A 7 -4.263 4.899 4.189 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.479 3.850 5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.030 4.334 6.777 1.00 0.00 H new ATOM 99 N ARG A 8 -5.062 2.270 5.218 1.00 0.00 N ATOM 100 CA ARG A 8 -5.852 1.056 5.291 1.00 0.00 C ATOM 101 C ARG A 8 -6.139 0.554 3.876 1.00 0.00 C ATOM 102 O ARG A 8 -6.787 1.271 3.118 1.00 0.00 O ATOM 103 CB ARG A 8 -7.187 1.362 5.965 1.00 0.00 C ATOM 104 CG ARG A 8 -6.911 2.006 7.314 1.00 0.00 C ATOM 105 CD ARG A 8 -8.229 2.313 8.025 1.00 0.00 C ATOM 106 NE ARG A 8 -8.023 3.165 9.207 1.00 0.00 N ATOM 107 CZ ARG A 8 -7.519 4.411 9.176 1.00 0.00 C ATOM 108 NH1 ARG A 8 -7.337 5.041 8.012 1.00 0.00 N ATOM 109 NH2 ARG A 8 -7.171 5.019 10.316 1.00 0.00 N ATOM 0 H ARG A 8 -5.386 2.893 4.478 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.303 0.304 5.858 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.782 2.030 5.341 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.765 0.447 6.094 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.304 1.340 7.927 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.339 2.924 7.178 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.909 2.809 7.333 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.706 1.380 8.327 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.282 2.782 10.116 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.581 4.577 7.137 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.954 5.986 7.998 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.288 4.537 11.207 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.789 5.964 10.294 1.00 0.00 H new ATOM 123 N CYS A 9 -5.677 -0.641 3.517 1.00 0.00 N ATOM 124 CA CYS A 9 -6.116 -1.363 2.321 1.00 0.00 C ATOM 125 C CYS A 9 -6.622 -2.745 2.747 1.00 0.00 C ATOM 126 O CYS A 9 -6.323 -3.176 3.862 1.00 0.00 O ATOM 127 CB CYS A 9 -5.006 -1.507 1.273 1.00 0.00 C ATOM 128 SG CYS A 9 -5.140 -0.365 -0.120 1.00 0.00 S ATOM 0 H CYS A 9 -4.974 -1.146 4.057 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.911 -0.786 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.042 -1.356 1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.014 -2.528 0.892 1.00 0.00 H new ATOM 133 N PRO A 10 -7.387 -3.449 1.893 1.00 0.00 N ATOM 134 CA PRO A 10 -7.940 -4.751 2.228 1.00 0.00 C ATOM 135 C PRO A 10 -6.860 -5.803 2.472 1.00 0.00 C ATOM 136 O PRO A 10 -5.689 -5.617 2.152 1.00 0.00 O ATOM 137 CB PRO A 10 -8.808 -5.168 1.036 1.00 0.00 C ATOM 138 CG PRO A 10 -9.104 -3.855 0.322 1.00 0.00 C ATOM 139 CD PRO A 10 -7.836 -3.041 0.571 1.00 0.00 C ATOM 0 HA PRO A 10 -8.509 -4.680 3.155 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.284 -5.867 0.385 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.724 -5.661 1.362 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.286 -4.005 -0.742 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.987 -3.363 0.730 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.079 -3.247 -0.185 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.039 -1.971 0.535 1.00 0.00 H new ATOM 147 N SER A 11 -7.288 -6.960 2.972 1.00 0.00 N ATOM 148 CA SER A 11 -6.495 -8.175 3.137 1.00 0.00 C ATOM 149 C SER A 11 -5.079 -7.968 3.670 1.00 0.00 C ATOM 150 O SER A 11 -4.119 -8.638 3.283 1.00 0.00 O ATOM 151 CB SER A 11 -6.532 -8.967 1.826 1.00 0.00 C ATOM 152 OG SER A 11 -6.002 -8.187 0.767 1.00 0.00 O ATOM 0 H SER A 11 -8.250 -7.081 3.290 1.00 0.00 H new ATOM 0 HA SER A 11 -6.959 -8.755 3.935 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.957 -9.887 1.932 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.558 -9.256 1.596 1.00 0.00 H new ATOM 0 HG SER A 11 -6.029 -8.704 -0.065 1.00 0.00 H new ATOM 158 N GLY A 12 -4.988 -7.048 4.618 1.00 0.00 N ATOM 159 CA GLY A 12 -3.747 -6.575 5.206 1.00 0.00 C ATOM 160 C GLY A 12 -2.685 -6.301 4.139 1.00 0.00 C ATOM 161 O GLY A 12 -1.563 -6.804 4.244 1.00 0.00 O ATOM 0 H GLY A 12 -5.811 -6.593 5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.937 -5.664 5.773 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.372 -7.317 5.911 1.00 0.00 H new ATOM 165 N MET A 13 -3.050 -5.568 3.086 1.00 0.00 N ATOM 166 CA MET A 13 -2.079 -5.032 2.139 1.00 0.00 C ATOM 167 C MET A 13 -1.183 -4.033 2.870 1.00 0.00 C ATOM 168 O MET A 13 -1.635 -3.374 3.805 1.00 0.00 O ATOM 169 CB MET A 13 -2.788 -4.343 0.974 1.00 0.00 C ATOM 170 CG MET A 13 -3.394 -5.318 -0.040 1.00 0.00 C ATOM 171 SD MET A 13 -4.376 -4.516 -1.332 1.00 0.00 S ATOM 172 CE MET A 13 -5.192 -5.960 -2.046 1.00 0.00 C ATOM 0 H MET A 13 -4.018 -5.332 2.869 1.00 0.00 H new ATOM 0 HA MET A 13 -1.478 -5.847 1.735 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.578 -3.704 1.368 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.079 -3.693 0.461 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.590 -5.886 -0.508 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.023 -6.033 0.490 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.841 -5.644 -2.863 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.440 -6.652 -2.426 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.788 -6.457 -1.280 1.00 0.00 H new ATOM 182 N CYS A 14 0.070 -3.882 2.430 1.00 0.00 N ATOM 183 CA CYS A 14 0.905 -2.815 2.956 1.00 0.00 C ATOM 184 C CYS A 14 0.570 -1.560 2.172 1.00 0.00 C ATOM 185 O CYS A 14 0.467 -1.608 0.945 1.00 0.00 O ATOM 186 CB CYS A 14 2.398 -3.080 2.754 1.00 0.00 C ATOM 187 SG CYS A 14 3.176 -4.417 3.683 1.00 0.00 S ATOM 0 H CYS A 14 0.514 -4.473 1.727 1.00 0.00 H new ATOM 0 HA CYS A 14 0.714 -2.730 4.026 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.558 -3.278 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.932 -2.159 2.990 1.00 0.00 H new ATOM 192 N CYS A 15 0.428 -0.429 2.859 1.00 0.00 N ATOM 193 CA CYS A 15 0.383 0.847 2.170 1.00 0.00 C ATOM 194 C CYS A 15 1.780 1.116 1.621 1.00 0.00 C ATOM 195 O CYS A 15 2.797 0.805 2.247 1.00 0.00 O ATOM 196 CB CYS A 15 -0.160 1.970 3.055 1.00 0.00 C ATOM 197 SG CYS A 15 -1.761 1.592 3.809 1.00 0.00 S ATOM 0 H CYS A 15 0.344 -0.374 3.874 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.324 0.810 1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.562 2.181 3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.254 2.877 2.458 1.00 0.00 H new ATOM 202 N SER A 16 1.841 1.620 0.397 1.00 0.00 N ATOM 203 CA SER A 16 3.082 1.815 -0.319 1.00 0.00 C ATOM 204 C SER A 16 3.843 3.006 0.276 1.00 0.00 C ATOM 205 O SER A 16 3.510 3.515 1.352 1.00 0.00 O ATOM 206 CB SER A 16 2.756 2.059 -1.792 1.00 0.00 C ATOM 207 OG SER A 16 2.146 3.320 -1.943 1.00 0.00 O ATOM 0 H SER A 16 1.016 1.907 -0.129 1.00 0.00 H new ATOM 0 HA SER A 16 3.716 0.932 -0.230 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.667 2.012 -2.388 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.092 1.277 -2.161 1.00 0.00 H new ATOM 0 HG SER A 16 1.658 3.547 -1.124 1.00 0.00 H new ATOM 213 N GLN A 17 4.875 3.446 -0.436 1.00 0.00 N ATOM 214 CA GLN A 17 5.523 4.726 -0.198 1.00 0.00 C ATOM 215 C GLN A 17 5.013 5.780 -1.197 1.00 0.00 C ATOM 216 O GLN A 17 5.314 6.960 -1.057 1.00 0.00 O ATOM 217 CB GLN A 17 7.037 4.553 -0.130 1.00 0.00 C ATOM 218 CG GLN A 17 7.582 4.196 -1.499 1.00 0.00 C ATOM 219 CD GLN A 17 9.058 3.835 -1.432 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.910 4.574 -1.911 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.379 2.711 -0.802 1.00 0.00 N ATOM 0 H GLN A 17 5.288 2.916 -1.203 1.00 0.00 H new ATOM 0 HA GLN A 17 5.248 5.119 0.781 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.500 5.473 0.226 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.290 3.771 0.586 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.019 3.357 -1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.442 5.037 -2.179 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.646 2.117 -0.414 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.358 2.442 -0.706 1.00 0.00 H new ATOM 230 N PHE A 18 4.210 5.364 -2.186 1.00 0.00 N ATOM 231 CA PHE A 18 3.669 6.137 -3.261 1.00 0.00 C ATOM 232 C PHE A 18 2.261 6.661 -2.956 1.00 0.00 C ATOM 233 O PHE A 18 1.619 7.229 -3.834 1.00 0.00 O ATOM 234 CB PHE A 18 3.600 5.158 -4.417 1.00 0.00 C ATOM 235 CG PHE A 18 4.769 4.205 -4.622 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.092 4.684 -4.614 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.528 2.832 -4.814 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.169 3.785 -4.710 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.604 1.930 -4.882 1.00 0.00 C ATOM 240 CZ PHE A 18 6.924 2.404 -4.808 1.00 0.00 C ATOM 0 H PHE A 18 3.910 4.391 -2.239 1.00 0.00 H new ATOM 0 HA PHE A 18 4.280 7.018 -3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.699 4.558 -4.292 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.475 5.734 -5.334 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.281 5.744 -4.534 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.515 2.471 -4.909 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.184 4.155 -4.708 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.416 0.872 -4.991 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.750 1.708 -4.826 1.00 0.00 H new ATOM 250 N GLY A 19 1.737 6.378 -1.760 1.00 0.00 N ATOM 251 CA GLY A 19 0.365 6.607 -1.383 1.00 0.00 C ATOM 252 C GLY A 19 -0.620 5.598 -1.990 1.00 0.00 C ATOM 253 O GLY A 19 -1.822 5.702 -1.757 1.00 0.00 O ATOM 0 H GLY A 19 2.290 5.967 -1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.285 6.570 -0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.076 7.612 -1.690 1.00 0.00 H new ATOM 257 N TYR A 20 -0.118 4.582 -2.705 1.00 0.00 N ATOM 258 CA TYR A 20 -0.900 3.429 -3.133 1.00 0.00 C ATOM 259 C TYR A 20 -0.729 2.323 -2.095 1.00 0.00 C ATOM 260 O TYR A 20 -0.352 2.613 -0.960 1.00 0.00 O ATOM 261 CB TYR A 20 -0.524 2.991 -4.559 1.00 0.00 C ATOM 262 CG TYR A 20 -1.054 3.909 -5.641 1.00 0.00 C ATOM 263 CD1 TYR A 20 -0.578 5.229 -5.743 1.00 0.00 C ATOM 264 CD2 TYR A 20 -1.930 3.412 -6.627 1.00 0.00 C ATOM 265 CE1 TYR A 20 -1.046 6.077 -6.759 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.386 4.255 -7.654 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.956 5.591 -7.710 1.00 0.00 C ATOM 268 OH TYR A 20 -2.421 6.405 -8.699 1.00 0.00 O ATOM 0 H TYR A 20 0.857 4.544 -3.003 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.957 3.687 -3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.562 2.940 -4.639 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.904 1.984 -4.732 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.152 5.592 -5.035 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.251 2.381 -6.593 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.706 7.101 -6.809 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.068 3.876 -8.401 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.041 5.905 -9.270 1.00 0.00 H new ATOM 278 N CYS A 21 -0.981 1.064 -2.458 1.00 0.00 N ATOM 279 CA CYS A 21 -0.907 -0.068 -1.547 1.00 0.00 C ATOM 280 C CYS A 21 -0.793 -1.376 -2.317 1.00 0.00 C ATOM 281 O CYS A 21 -1.067 -1.414 -3.520 1.00 0.00 O ATOM 282 CB CYS A 21 -2.161 -0.105 -0.670 1.00 0.00 C ATOM 283 SG CYS A 21 -3.601 -0.910 -1.406 1.00 0.00 S ATOM 0 H CYS A 21 -1.246 0.804 -3.408 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.021 0.050 -0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.917 -0.616 0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.432 0.918 -0.410 1.00 0.00 H new ATOM 288 N GLY A 22 -0.413 -2.445 -1.618 1.00 0.00 N ATOM 289 CA GLY A 22 -0.405 -3.800 -2.110 1.00 0.00 C ATOM 290 C GLY A 22 0.432 -4.643 -1.155 1.00 0.00 C ATOM 291 O GLY A 22 1.327 -4.151 -0.469 1.00 0.00 O ATOM 0 H GLY A 22 -0.090 -2.375 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.421 -4.189 -2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.012 -3.838 -3.117 1.00 0.00 H new ATOM 295 N LYS A 23 0.115 -5.928 -1.083 1.00 0.00 N ATOM 296 CA LYS A 23 0.712 -6.844 -0.126 1.00 0.00 C ATOM 297 C LYS A 23 2.050 -7.359 -0.662 1.00 0.00 C ATOM 298 O LYS A 23 2.198 -8.550 -0.927 1.00 0.00 O ATOM 299 CB LYS A 23 -0.291 -7.977 0.162 1.00 0.00 C ATOM 300 CG LYS A 23 0.003 -8.681 1.491 1.00 0.00 C ATOM 301 CD LYS A 23 -0.991 -9.835 1.684 1.00 0.00 C ATOM 302 CE LYS A 23 -0.948 -10.399 3.110 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.618 -9.504 4.076 1.00 0.00 N ATOM 0 H LYS A 23 -0.572 -6.367 -1.695 1.00 0.00 H new ATOM 0 HA LYS A 23 0.927 -6.338 0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.302 -7.569 0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.258 -8.705 -0.649 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.025 -9.061 1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.078 -7.974 2.316 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.999 -9.485 1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.766 -10.630 0.973 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.428 -11.377 3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.089 -10.547 3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.480 -9.868 5.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.211 -8.550 4.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.635 -9.463 3.864 1.00 0.00 H new ATOM 317 N GLY A 24 3.040 -6.472 -0.807 1.00 0.00 N ATOM 318 CA GLY A 24 4.372 -6.909 -1.189 1.00 0.00 C ATOM 319 C GLY A 24 5.449 -5.825 -1.079 1.00 0.00 C ATOM 320 O GLY A 24 5.124 -4.633 -1.063 1.00 0.00 O ATOM 0 H GLY A 24 2.941 -5.467 -0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.658 -7.753 -0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.342 -7.271 -2.217 1.00 0.00 H new ATOM 324 N PRO A 25 6.734 -6.236 -1.026 1.00 0.00 N ATOM 325 CA PRO A 25 7.890 -5.370 -0.813 1.00 0.00 C ATOM 326 C PRO A 25 7.925 -4.128 -1.698 1.00 0.00 C ATOM 327 O PRO A 25 8.265 -3.051 -1.217 1.00 0.00 O ATOM 328 CB PRO A 25 9.122 -6.244 -1.064 1.00 0.00 C ATOM 329 CG PRO A 25 8.638 -7.631 -0.659 1.00 0.00 C ATOM 330 CD PRO A 25 7.179 -7.624 -1.112 1.00 0.00 C ATOM 0 HA PRO A 25 7.849 -4.972 0.201 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.434 -6.213 -2.108 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.975 -5.922 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.210 -8.419 -1.149 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.728 -7.793 0.415 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.086 -8.001 -2.131 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.571 -8.268 -0.477 1.00 0.00 H new ATOM 338 N LYS A 26 7.582 -4.276 -2.983 1.00 0.00 N ATOM 339 CA LYS A 26 7.583 -3.178 -3.946 1.00 0.00 C ATOM 340 C LYS A 26 6.810 -1.966 -3.419 1.00 0.00 C ATOM 341 O LYS A 26 7.164 -0.828 -3.718 1.00 0.00 O ATOM 342 CB LYS A 26 6.998 -3.651 -5.285 1.00 0.00 C ATOM 343 CG LYS A 26 7.958 -4.590 -6.029 1.00 0.00 C ATOM 344 CD LYS A 26 7.350 -4.985 -7.385 1.00 0.00 C ATOM 345 CE LYS A 26 8.349 -5.694 -8.314 1.00 0.00 C ATOM 346 NZ LYS A 26 8.822 -6.987 -7.776 1.00 0.00 N ATOM 0 H LYS A 26 7.294 -5.169 -3.383 1.00 0.00 H new ATOM 0 HA LYS A 26 8.616 -2.866 -4.100 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.053 -4.164 -5.107 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.778 -2.786 -5.911 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.919 -4.098 -6.180 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.147 -5.481 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.495 -5.639 -7.215 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.974 -4.090 -7.882 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.880 -5.860 -9.284 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.206 -5.042 -8.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.492 -7.417 -8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.296 -6.831 -6.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.011 -7.624 -7.640 1.00 0.00 H new ATOM 360 N TYR A 27 5.753 -2.209 -2.641 1.00 0.00 N ATOM 361 CA TYR A 27 5.013 -1.178 -1.959 1.00 0.00 C ATOM 362 C TYR A 27 5.535 -1.024 -0.538 1.00 0.00 C ATOM 363 O TYR A 27 5.875 0.072 -0.102 1.00 0.00 O ATOM 364 CB TYR A 27 3.562 -1.631 -1.912 1.00 0.00 C ATOM 365 CG TYR A 27 2.882 -1.735 -3.265 1.00 0.00 C ATOM 366 CD1 TYR A 27 2.773 -0.605 -4.096 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.434 -2.981 -3.737 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.069 -0.678 -5.308 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.739 -3.061 -4.957 1.00 0.00 C ATOM 370 CZ TYR A 27 1.515 -1.901 -5.714 1.00 0.00 C ATOM 371 OH TYR A 27 0.737 -1.965 -6.834 1.00 0.00 O ATOM 0 H TYR A 27 5.392 -3.148 -2.473 1.00 0.00 H new ATOM 0 HA TYR A 27 5.115 -0.223 -2.474 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.516 -2.604 -1.422 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.999 -0.934 -1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.234 0.325 -3.799 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.623 -3.876 -3.163 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.955 0.202 -5.924 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.378 -4.015 -5.311 1.00 0.00 H new ATOM 0 HH TYR A 27 0.436 -2.888 -6.971 1.00 0.00 H new ATOM 381 N CYS A 28 5.558 -2.137 0.192 1.00 0.00 N ATOM 382 CA CYS A 28 5.762 -2.171 1.638 1.00 0.00 C ATOM 383 C CYS A 28 7.090 -1.542 2.061 1.00 0.00 C ATOM 384 O CYS A 28 7.173 -0.873 3.096 1.00 0.00 O ATOM 385 CB CYS A 28 5.668 -3.616 2.144 1.00 0.00 C ATOM 386 SG CYS A 28 5.133 -3.715 3.866 1.00 0.00 S ATOM 0 H CYS A 28 5.432 -3.063 -0.216 1.00 0.00 H new ATOM 0 HA CYS A 28 4.973 -1.571 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.970 -4.172 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.641 -4.097 2.041 1.00 0.00 H new