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 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -170:sc= 0.112 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+ 176:sc= 2.33 (180deg=2.13) 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 -4.503 3.557 -0.752 1.00 0.00 N ATOM 43 CA CYS A 4 -4.938 3.285 0.617 1.00 0.00 C ATOM 44 C CYS A 4 -5.932 4.353 1.058 1.00 0.00 C ATOM 45 O CYS A 4 -6.066 5.421 0.463 1.00 0.00 O ATOM 46 CB CYS A 4 -3.800 3.195 1.641 1.00 0.00 C ATOM 47 SG CYS A 4 -3.047 1.563 1.833 1.00 0.00 S ATOM 0 HA CYS A 4 -5.400 2.298 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.022 3.903 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.182 3.515 2.610 1.00 0.00 H new ATOM 52 N VAL A 5 -6.606 4.027 2.150 1.00 0.00 N ATOM 53 CA VAL A 5 -7.697 4.766 2.753 1.00 0.00 C ATOM 54 C VAL A 5 -7.255 5.121 4.167 1.00 0.00 C ATOM 55 O VAL A 5 -7.395 4.324 5.094 1.00 0.00 O ATOM 56 CB VAL A 5 -8.972 3.910 2.727 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.140 4.657 3.387 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.351 3.569 1.280 1.00 0.00 C ATOM 0 H VAL A 5 -6.387 3.179 2.673 1.00 0.00 H new ATOM 0 HA VAL A 5 -7.931 5.682 2.210 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.774 2.993 3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.033 4.033 3.358 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.888 4.883 4.423 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.328 5.586 2.849 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.256 2.962 1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.528 4.489 0.724 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.538 3.013 0.812 1.00 0.00 H new ATOM 68 N ARG A 6 -6.662 6.308 4.313 1.00 0.00 N ATOM 69 CA ARG A 6 -6.041 6.745 5.558 1.00 0.00 C ATOM 70 C ARG A 6 -5.104 5.650 6.091 1.00 0.00 C ATOM 71 O ARG A 6 -5.211 5.215 7.239 1.00 0.00 O ATOM 72 CB ARG A 6 -7.106 7.211 6.564 1.00 0.00 C ATOM 73 CG ARG A 6 -7.857 8.442 6.036 1.00 0.00 C ATOM 74 CD ARG A 6 -8.853 8.969 7.079 1.00 0.00 C ATOM 75 NE ARG A 6 -9.605 10.134 6.579 1.00 0.00 N ATOM 76 CZ ARG A 6 -9.171 11.407 6.567 1.00 0.00 C ATOM 77 NH1 ARG A 6 -7.937 11.697 6.993 1.00 0.00 N ATOM 78 NH2 ARG A 6 -9.973 12.384 6.127 1.00 0.00 N ATOM 0 H ARG A 6 -6.601 6.996 3.562 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.414 7.618 5.376 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.812 6.402 6.753 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.633 7.450 7.516 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.144 9.226 5.781 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.388 8.183 5.120 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.550 8.176 7.349 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.316 9.245 7.987 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.539 9.959 6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.325 10.953 7.327 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.608 12.662 6.984 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.914 12.163 5.801 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.643 13.349 6.118 1.00 0.00 H new ATOM 92 N GLY A 7 -4.208 5.200 5.207 1.00 0.00 N ATOM 93 CA GLY A 7 -3.105 4.308 5.520 1.00 0.00 C ATOM 94 C GLY A 7 -3.542 2.878 5.833 1.00 0.00 C ATOM 95 O GLY A 7 -2.890 2.201 6.623 1.00 0.00 O ATOM 0 H GLY A 7 -4.239 5.460 4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.413 4.291 4.678 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.558 4.707 6.374 1.00 0.00 H new ATOM 99 N ARG A 8 -4.631 2.406 5.215 1.00 0.00 N ATOM 100 CA ARG A 8 -5.191 1.084 5.344 1.00 0.00 C ATOM 101 C ARG A 8 -5.683 0.667 3.964 1.00 0.00 C ATOM 102 O ARG A 8 -6.251 1.489 3.246 1.00 0.00 O ATOM 103 CB ARG A 8 -6.363 1.107 6.322 1.00 0.00 C ATOM 104 CG ARG A 8 -5.810 1.650 7.633 1.00 0.00 C ATOM 105 CD ARG A 8 -6.786 1.520 8.797 1.00 0.00 C ATOM 106 NE ARG A 8 -8.107 2.091 8.490 1.00 0.00 N ATOM 107 CZ ARG A 8 -8.425 3.397 8.477 1.00 0.00 C ATOM 108 NH1 ARG A 8 -7.483 4.344 8.548 1.00 0.00 N ATOM 109 NH2 ARG A 8 -9.713 3.753 8.405 1.00 0.00 N ATOM 0 H ARG A 8 -5.169 2.987 4.572 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.445 0.384 5.721 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.170 1.738 5.949 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.777 0.108 6.458 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.889 1.120 7.878 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.549 2.700 7.502 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.900 0.467 9.056 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.372 2.020 9.672 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.853 1.433 8.266 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.500 4.081 8.614 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.748 5.329 8.536 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.438 3.037 8.361 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.969 4.740 8.394 1.00 0.00 H new ATOM 123 N CYS A 9 -5.468 -0.594 3.612 1.00 0.00 N ATOM 124 CA CYS A 9 -6.065 -1.265 2.461 1.00 0.00 C ATOM 125 C CYS A 9 -6.657 -2.595 2.928 1.00 0.00 C ATOM 126 O CYS A 9 -6.390 -3.008 4.058 1.00 0.00 O ATOM 127 CB CYS A 9 -5.035 -1.512 1.353 1.00 0.00 C ATOM 128 SG CYS A 9 -5.246 -0.448 -0.089 1.00 0.00 S ATOM 0 H CYS A 9 -4.846 -1.204 4.143 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.843 -0.624 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.035 -1.362 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.098 -2.553 1.037 1.00 0.00 H new ATOM 133 N PRO A 10 -7.453 -3.276 2.085 1.00 0.00 N ATOM 134 CA PRO A 10 -8.010 -4.576 2.415 1.00 0.00 C ATOM 135 C PRO A 10 -6.935 -5.632 2.670 1.00 0.00 C ATOM 136 O PRO A 10 -5.752 -5.431 2.394 1.00 0.00 O ATOM 137 CB PRO A 10 -8.874 -4.984 1.218 1.00 0.00 C ATOM 138 CG PRO A 10 -9.198 -3.658 0.540 1.00 0.00 C ATOM 139 CD PRO A 10 -7.929 -2.843 0.781 1.00 0.00 C ATOM 0 HA PRO A 10 -8.584 -4.508 3.339 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.338 -5.656 0.548 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.778 -5.504 1.535 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.402 -3.785 -0.523 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.075 -3.182 0.978 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.185 -3.030 0.006 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.138 -1.773 0.771 1.00 0.00 H new ATOM 147 N SER A 11 -7.397 -6.771 3.190 1.00 0.00 N ATOM 148 CA SER A 11 -6.678 -8.030 3.354 1.00 0.00 C ATOM 149 C SER A 11 -5.186 -7.890 3.642 1.00 0.00 C ATOM 150 O SER A 11 -4.347 -8.560 3.037 1.00 0.00 O ATOM 151 CB SER A 11 -6.980 -8.958 2.169 1.00 0.00 C ATOM 152 OG SER A 11 -6.579 -8.344 0.960 1.00 0.00 O ATOM 0 H SER A 11 -8.355 -6.839 3.532 1.00 0.00 H new ATOM 0 HA SER A 11 -7.056 -8.490 4.267 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.457 -9.906 2.296 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.046 -9.184 2.136 1.00 0.00 H new ATOM 0 HG SER A 11 -6.773 -8.943 0.209 1.00 0.00 H new ATOM 158 N GLY A 12 -4.880 -7.040 4.613 1.00 0.00 N ATOM 159 CA GLY A 12 -3.536 -6.744 5.077 1.00 0.00 C ATOM 160 C GLY A 12 -2.573 -6.447 3.927 1.00 0.00 C ATOM 161 O GLY A 12 -1.495 -7.042 3.858 1.00 0.00 O ATOM 0 H GLY A 12 -5.594 -6.517 5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.568 -5.888 5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.159 -7.589 5.653 1.00 0.00 H new ATOM 165 N MET A 13 -2.974 -5.584 2.993 1.00 0.00 N ATOM 166 CA MET A 13 -2.050 -5.026 2.010 1.00 0.00 C ATOM 167 C MET A 13 -1.201 -3.958 2.701 1.00 0.00 C ATOM 168 O MET A 13 -1.703 -3.256 3.577 1.00 0.00 O ATOM 169 CB MET A 13 -2.814 -4.430 0.832 1.00 0.00 C ATOM 170 CG MET A 13 -3.520 -5.488 -0.021 1.00 0.00 C ATOM 171 SD MET A 13 -4.514 -4.791 -1.364 1.00 0.00 S ATOM 172 CE MET A 13 -5.450 -6.256 -1.850 1.00 0.00 C ATOM 0 H MET A 13 -3.935 -5.257 2.898 1.00 0.00 H new ATOM 0 HA MET A 13 -1.406 -5.813 1.617 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.553 -3.721 1.206 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.122 -3.868 0.205 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.773 -6.159 -0.444 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.163 -6.090 0.621 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.118 -6.004 -2.673 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.761 -7.039 -2.168 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.036 -6.611 -1.002 1.00 0.00 H new ATOM 182 N CYS A 14 0.069 -3.810 2.310 1.00 0.00 N ATOM 183 CA CYS A 14 0.877 -2.712 2.821 1.00 0.00 C ATOM 184 C CYS A 14 0.572 -1.496 1.963 1.00 0.00 C ATOM 185 O CYS A 14 0.472 -1.622 0.742 1.00 0.00 O ATOM 186 CB CYS A 14 2.380 -2.984 2.709 1.00 0.00 C ATOM 187 SG CYS A 14 3.090 -4.310 3.709 1.00 0.00 S ATOM 0 H CYS A 14 0.547 -4.427 1.654 1.00 0.00 H new ATOM 0 HA CYS A 14 0.637 -2.572 3.875 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.601 -3.202 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.904 -2.062 2.960 1.00 0.00 H new ATOM 192 N CYS A 15 0.454 -0.324 2.585 1.00 0.00 N ATOM 193 CA CYS A 15 0.417 0.930 1.853 1.00 0.00 C ATOM 194 C CYS A 15 1.838 1.232 1.399 1.00 0.00 C ATOM 195 O CYS A 15 2.763 1.236 2.209 1.00 0.00 O ATOM 196 CB CYS A 15 -0.151 2.073 2.698 1.00 0.00 C ATOM 197 SG CYS A 15 -1.754 1.726 3.449 1.00 0.00 S ATOM 0 H CYS A 15 0.383 -0.222 3.597 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.249 0.837 0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.561 2.312 3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.242 2.960 2.071 1.00 0.00 H new ATOM 202 N SER A 16 2.026 1.441 0.099 1.00 0.00 N ATOM 203 CA SER A 16 3.312 1.850 -0.425 1.00 0.00 C ATOM 204 C SER A 16 3.697 3.221 0.137 1.00 0.00 C ATOM 205 O SER A 16 2.828 4.027 0.474 1.00 0.00 O ATOM 206 CB SER A 16 3.276 1.992 -1.948 1.00 0.00 C ATOM 207 OG SER A 16 2.221 2.841 -2.350 1.00 0.00 O ATOM 0 H SER A 16 1.298 1.332 -0.607 1.00 0.00 H new ATOM 0 HA SER A 16 4.030 1.083 -0.135 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.226 2.393 -2.303 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.153 1.011 -2.406 1.00 0.00 H new ATOM 0 HG SER A 16 2.116 2.794 -3.323 1.00 0.00 H new ATOM 213 N GLN A 17 4.992 3.541 0.088 1.00 0.00 N ATOM 214 CA GLN A 17 5.461 4.903 0.326 1.00 0.00 C ATOM 215 C GLN A 17 4.809 5.907 -0.644 1.00 0.00 C ATOM 216 O GLN A 17 4.757 7.099 -0.360 1.00 0.00 O ATOM 217 CB GLN A 17 6.988 4.956 0.326 1.00 0.00 C ATOM 218 CG GLN A 17 7.493 4.739 -1.090 1.00 0.00 C ATOM 219 CD GLN A 17 8.989 4.460 -1.132 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.424 3.353 -0.806 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.799 5.449 -1.492 1.00 0.00 N ATOM 0 H GLN A 17 5.734 2.872 -0.115 1.00 0.00 H new ATOM 0 HA GLN A 17 5.141 5.213 1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.331 5.919 0.704 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.391 4.191 0.990 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.957 3.904 -1.541 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.273 5.621 -1.691 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.412 6.355 -1.757 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.808 5.303 -1.504 1.00 0.00 H new ATOM 230 N PHE A 18 4.290 5.423 -1.779 1.00 0.00 N ATOM 231 CA PHE A 18 3.684 6.158 -2.840 1.00 0.00 C ATOM 232 C PHE A 18 2.168 6.290 -2.650 1.00 0.00 C ATOM 233 O PHE A 18 1.486 6.819 -3.523 1.00 0.00 O ATOM 234 CB PHE A 18 3.983 5.333 -4.075 1.00 0.00 C ATOM 235 CG PHE A 18 5.389 4.775 -4.241 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.496 5.644 -4.266 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.588 3.391 -4.408 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.798 5.124 -4.382 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.891 2.867 -4.470 1.00 0.00 C ATOM 240 CZ PHE A 18 7.997 3.734 -4.453 1.00 0.00 C ATOM 0 H PHE A 18 4.295 4.421 -1.972 1.00 0.00 H new ATOM 0 HA PHE A 18 4.067 7.177 -2.895 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.287 4.494 -4.092 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.763 5.948 -4.948 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.346 6.711 -4.196 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.737 2.730 -4.489 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.645 5.793 -4.417 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.042 1.799 -4.531 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.999 3.333 -4.494 1.00 0.00 H new ATOM 250 N GLY A 19 1.625 5.783 -1.539 1.00 0.00 N ATOM 251 CA GLY A 19 0.239 5.929 -1.172 1.00 0.00 C ATOM 252 C GLY A 19 -0.725 5.021 -1.942 1.00 0.00 C ATOM 253 O GLY A 19 -1.941 5.137 -1.769 1.00 0.00 O ATOM 0 H GLY A 19 2.165 5.247 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.136 5.725 -0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.057 6.966 -1.328 1.00 0.00 H new ATOM 257 N TYR A 20 -0.203 4.101 -2.759 1.00 0.00 N ATOM 258 CA TYR A 20 -0.974 2.990 -3.310 1.00 0.00 C ATOM 259 C TYR A 20 -0.777 1.827 -2.351 1.00 0.00 C ATOM 260 O TYR A 20 -0.265 2.042 -1.253 1.00 0.00 O ATOM 261 CB TYR A 20 -0.531 2.652 -4.735 1.00 0.00 C ATOM 262 CG TYR A 20 -0.798 3.791 -5.695 1.00 0.00 C ATOM 263 CD1 TYR A 20 0.103 4.869 -5.772 1.00 0.00 C ATOM 264 CD2 TYR A 20 -1.980 3.817 -6.454 1.00 0.00 C ATOM 265 CE1 TYR A 20 -0.212 5.997 -6.546 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.294 4.945 -7.232 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.417 6.042 -7.264 1.00 0.00 C ATOM 268 OH TYR A 20 -1.729 7.151 -7.990 1.00 0.00 O ATOM 0 H TYR A 20 0.773 4.109 -3.056 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.031 3.241 -3.396 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.533 2.417 -4.738 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.056 1.759 -5.076 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.039 4.829 -5.235 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.649 2.969 -6.440 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.473 6.831 -6.589 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.209 4.968 -7.805 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.596 7.022 -8.428 1.00 0.00 H new ATOM 278 N CYS A 21 -1.149 0.602 -2.721 1.00 0.00 N ATOM 279 CA CYS A 21 -1.120 -0.494 -1.763 1.00 0.00 C ATOM 280 C CYS A 21 -1.062 -1.859 -2.427 1.00 0.00 C ATOM 281 O CYS A 21 -1.509 -2.024 -3.561 1.00 0.00 O ATOM 282 CB CYS A 21 -2.321 -0.407 -0.825 1.00 0.00 C ATOM 283 SG CYS A 21 -3.835 -1.180 -1.421 1.00 0.00 S ATOM 0 H CYS A 21 -1.467 0.350 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.200 -0.388 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.050 -0.866 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.526 0.644 -0.624 1.00 0.00 H new ATOM 288 N GLY A 22 -0.486 -2.824 -1.712 1.00 0.00 N ATOM 289 CA GLY A 22 -0.323 -4.183 -2.145 1.00 0.00 C ATOM 290 C GLY A 22 0.443 -4.913 -1.052 1.00 0.00 C ATOM 291 O GLY A 22 1.239 -4.323 -0.321 1.00 0.00 O ATOM 0 H GLY A 22 -0.109 -2.658 -0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.292 -4.652 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.220 -4.224 -3.089 1.00 0.00 H new ATOM 295 N LYS A 23 0.187 -6.206 -0.911 1.00 0.00 N ATOM 296 CA LYS A 23 0.879 -7.038 0.058 1.00 0.00 C ATOM 297 C LYS A 23 2.214 -7.464 -0.560 1.00 0.00 C ATOM 298 O LYS A 23 2.383 -8.623 -0.930 1.00 0.00 O ATOM 299 CB LYS A 23 -0.001 -8.245 0.430 1.00 0.00 C ATOM 300 CG LYS A 23 0.602 -9.058 1.588 1.00 0.00 C ATOM 301 CD LYS A 23 -0.054 -10.441 1.727 1.00 0.00 C ATOM 302 CE LYS A 23 -1.565 -10.387 1.983 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.893 -9.669 3.228 1.00 0.00 N ATOM 0 H LYS A 23 -0.507 -6.706 -1.466 1.00 0.00 H new ATOM 0 HA LYS A 23 1.075 -6.493 0.981 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.995 -7.897 0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.122 -8.889 -0.441 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.673 -9.180 1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.482 -8.505 2.520 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.131 -11.013 0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.425 -10.979 2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.057 -9.897 1.143 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.959 -11.402 2.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.926 -9.598 3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.503 -10.187 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.482 -8.714 3.197 1.00 0.00 H new ATOM 317 N GLY A 24 3.171 -6.539 -0.677 1.00 0.00 N ATOM 318 CA GLY A 24 4.496 -6.920 -1.132 1.00 0.00 C ATOM 319 C GLY A 24 5.549 -5.818 -0.998 1.00 0.00 C ATOM 320 O GLY A 24 5.200 -4.636 -0.910 1.00 0.00 O ATOM 0 H GLY A 24 3.052 -5.548 -0.467 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.825 -7.791 -0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.435 -7.223 -2.177 1.00 0.00 H new ATOM 324 N PRO A 25 6.842 -6.205 -1.008 1.00 0.00 N ATOM 325 CA PRO A 25 7.983 -5.318 -0.816 1.00 0.00 C ATOM 326 C PRO A 25 7.944 -4.063 -1.682 1.00 0.00 C ATOM 327 O PRO A 25 8.280 -2.986 -1.200 1.00 0.00 O ATOM 328 CB PRO A 25 9.227 -6.153 -1.132 1.00 0.00 C ATOM 329 CG PRO A 25 8.788 -7.565 -0.766 1.00 0.00 C ATOM 330 CD PRO A 25 7.316 -7.575 -1.176 1.00 0.00 C ATOM 0 HA PRO A 25 7.978 -4.944 0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.509 -6.077 -2.182 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.089 -5.833 -0.546 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.363 -8.320 -1.302 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.914 -7.765 0.298 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.201 -7.904 -2.209 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.743 -8.265 -0.556 1.00 0.00 H new ATOM 338 N LYS A 26 7.532 -4.203 -2.948 1.00 0.00 N ATOM 339 CA LYS A 26 7.462 -3.105 -3.907 1.00 0.00 C ATOM 340 C LYS A 26 6.725 -1.898 -3.321 1.00 0.00 C ATOM 341 O LYS A 26 7.065 -0.756 -3.624 1.00 0.00 O ATOM 342 CB LYS A 26 6.773 -3.576 -5.196 1.00 0.00 C ATOM 343 CG LYS A 26 7.622 -4.602 -5.962 1.00 0.00 C ATOM 344 CD LYS A 26 6.876 -5.193 -7.171 1.00 0.00 C ATOM 345 CE LYS A 26 6.359 -4.157 -8.183 1.00 0.00 C ATOM 346 NZ LYS A 26 7.431 -3.284 -8.705 1.00 0.00 N ATOM 0 H LYS A 26 7.234 -5.098 -3.336 1.00 0.00 H new ATOM 0 HA LYS A 26 8.480 -2.793 -4.138 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.807 -4.017 -4.950 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.578 -2.717 -5.837 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.542 -4.127 -6.303 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.911 -5.408 -5.287 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.542 -5.884 -7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.031 -5.777 -6.808 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.881 -4.675 -9.014 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.594 -3.542 -7.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.027 -2.606 -9.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.872 -2.767 -7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.149 -3.864 -9.183 1.00 0.00 H new ATOM 360 N TYR A 27 5.716 -2.155 -2.486 1.00 0.00 N ATOM 361 CA TYR A 27 5.002 -1.139 -1.760 1.00 0.00 C ATOM 362 C TYR A 27 5.640 -1.007 -0.379 1.00 0.00 C ATOM 363 O TYR A 27 6.165 0.042 0.010 1.00 0.00 O ATOM 364 CB TYR A 27 3.550 -1.610 -1.610 1.00 0.00 C ATOM 365 CG TYR A 27 2.785 -1.885 -2.898 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.007 -3.082 -3.606 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.828 -0.973 -3.381 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.369 -3.301 -4.839 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.227 -1.167 -4.634 1.00 0.00 C ATOM 370 CZ TYR A 27 1.488 -2.338 -5.359 1.00 0.00 C ATOM 371 OH TYR A 27 0.891 -2.552 -6.564 1.00 0.00 O ATOM 0 H TYR A 27 5.377 -3.099 -2.302 1.00 0.00 H new ATOM 0 HA TYR A 27 5.036 -0.179 -2.275 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.548 -2.521 -1.011 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.004 -0.855 -1.044 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.669 -3.833 -3.201 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.554 -0.117 -2.782 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.556 -4.212 -5.388 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.565 -0.416 -5.039 1.00 0.00 H new ATOM 0 HH TYR A 27 0.311 -1.793 -6.781 1.00 0.00 H new ATOM 381 N CYS A 28 5.606 -2.123 0.345 1.00 0.00 N ATOM 382 CA CYS A 28 5.867 -2.174 1.771 1.00 0.00 C ATOM 383 C CYS A 28 7.253 -1.638 2.094 1.00 0.00 C ATOM 384 O CYS A 28 7.377 -0.730 2.911 1.00 0.00 O ATOM 385 CB CYS A 28 5.685 -3.607 2.293 1.00 0.00 C ATOM 386 SG CYS A 28 5.053 -3.651 3.983 1.00 0.00 S ATOM 0 H CYS A 28 5.391 -3.035 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 28 5.146 -1.533 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.000 -4.145 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.641 -4.129 2.252 1.00 0.00 H new