USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 161 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 8 THR OG1 : rot 180:sc= 0.0165 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc=-0.00931 (180deg=-0.101) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.313 (180deg=-1.55!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 161:sc= -1.9! (180deg=-3.64!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.352 2.030 -6.668 1.00 0.00 N ATOM 72 CA GLU A 7 -4.909 0.814 -7.324 1.00 0.00 C ATOM 73 C GLU A 7 -4.810 -0.324 -6.318 1.00 0.00 C ATOM 74 O GLU A 7 -4.835 -0.106 -5.100 1.00 0.00 O ATOM 75 CB GLU A 7 -3.543 1.035 -7.981 1.00 0.00 C ATOM 76 CG GLU A 7 -2.447 1.367 -6.981 1.00 0.00 C ATOM 77 CD GLU A 7 -1.095 1.593 -7.627 1.00 0.00 C ATOM 78 OE1 GLU A 7 -0.577 0.664 -8.285 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.514 2.686 -7.445 1.00 0.00 O ATOM 0 HA GLU A 7 -5.638 0.551 -8.090 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.263 0.138 -8.534 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.622 1.845 -8.706 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.730 2.261 -6.425 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.366 0.555 -6.259 1.00 0.00 H new ATOM 86 N THR A 8 -4.677 -1.528 -6.833 1.00 0.00 N ATOM 87 CA THR A 8 -4.539 -2.706 -6.005 1.00 0.00 C ATOM 88 C THR A 8 -3.061 -3.008 -5.809 1.00 0.00 C ATOM 89 O THR A 8 -2.216 -2.459 -6.516 1.00 0.00 O ATOM 90 CB THR A 8 -5.257 -3.916 -6.632 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.993 -3.966 -8.040 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.758 -3.838 -6.395 1.00 0.00 C ATOM 0 H THR A 8 -4.662 -1.717 -7.835 1.00 0.00 H new ATOM 0 HA THR A 8 -5.005 -2.513 -5.039 1.00 0.00 H new ATOM 0 HB THR A 8 -4.877 -4.821 -6.158 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.451 -4.739 -8.432 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.243 -4.703 -6.847 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.957 -3.829 -5.323 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.150 -2.926 -6.845 1.00 0.00 H new ATOM 100 N CYS A 9 -2.730 -3.860 -4.856 1.00 0.00 N ATOM 101 CA CYS A 9 -1.345 -4.172 -4.614 1.00 0.00 C ATOM 102 C CYS A 9 -1.175 -5.575 -4.052 1.00 0.00 C ATOM 103 O CYS A 9 -1.426 -5.837 -2.878 1.00 0.00 O ATOM 104 CB CYS A 9 -0.725 -3.132 -3.674 1.00 0.00 C ATOM 105 SG CYS A 9 -1.549 -2.981 -2.055 1.00 0.00 S ATOM 0 H CYS A 9 -3.395 -4.339 -4.248 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.822 -4.140 -5.570 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.322 -3.388 -3.511 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.742 -2.160 -4.167 1.00 0.00 H new ATOM 110 N PHE A 10 -0.722 -6.468 -4.913 1.00 0.00 N ATOM 111 CA PHE A 10 -0.468 -7.850 -4.538 1.00 0.00 C ATOM 112 C PHE A 10 0.752 -7.899 -3.620 1.00 0.00 C ATOM 113 O PHE A 10 0.960 -8.850 -2.869 1.00 0.00 O ATOM 114 CB PHE A 10 -0.232 -8.705 -5.786 1.00 0.00 C ATOM 115 CG PHE A 10 -1.468 -8.942 -6.614 1.00 0.00 C ATOM 116 CD1 PHE A 10 -2.182 -7.880 -7.152 1.00 0.00 C ATOM 117 CD2 PHE A 10 -1.912 -10.231 -6.859 1.00 0.00 C ATOM 118 CE1 PHE A 10 -3.312 -8.101 -7.915 1.00 0.00 C ATOM 119 CE2 PHE A 10 -3.043 -10.458 -7.622 1.00 0.00 C ATOM 120 CZ PHE A 10 -3.744 -9.391 -8.149 1.00 0.00 C ATOM 0 H PHE A 10 -0.520 -6.258 -5.890 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.335 -8.251 -4.012 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.521 -8.221 -6.408 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.178 -9.668 -5.481 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.850 -6.868 -6.972 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.368 -11.069 -6.449 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.857 -7.265 -8.328 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.378 -11.468 -7.805 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.629 -9.566 -8.743 1.00 0.00 H new ATOM 130 N LYS A 11 1.534 -6.830 -3.684 1.00 0.00 N ATOM 131 CA LYS A 11 2.722 -6.659 -2.865 1.00 0.00 C ATOM 132 C LYS A 11 2.618 -5.305 -2.178 1.00 0.00 C ATOM 133 O LYS A 11 1.800 -4.483 -2.580 1.00 0.00 O ATOM 134 CB LYS A 11 4.010 -6.733 -3.702 1.00 0.00 C ATOM 135 CG LYS A 11 4.434 -8.147 -4.094 1.00 0.00 C ATOM 136 CD LYS A 11 3.592 -8.708 -5.231 1.00 0.00 C ATOM 137 CE LYS A 11 3.949 -10.157 -5.533 1.00 0.00 C ATOM 138 NZ LYS A 11 5.368 -10.309 -5.959 1.00 0.00 N ATOM 0 H LYS A 11 1.357 -6.048 -4.315 1.00 0.00 H new ATOM 0 HA LYS A 11 2.776 -7.465 -2.134 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.872 -6.145 -4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.820 -6.268 -3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.483 -8.140 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.352 -8.802 -3.227 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.536 -8.640 -4.970 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.739 -8.103 -6.126 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.770 -10.766 -4.647 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.293 -10.535 -6.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.531 -11.284 -6.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.570 -9.647 -6.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.996 -10.102 -5.156 1.00 0.00 H new ATOM 152 N PHE A 12 3.435 -5.064 -1.164 1.00 0.00 N ATOM 153 CA PHE A 12 3.395 -3.799 -0.433 1.00 0.00 C ATOM 154 C PHE A 12 4.203 -2.748 -1.164 1.00 0.00 C ATOM 155 O PHE A 12 5.254 -2.300 -0.712 1.00 0.00 O ATOM 156 CB PHE A 12 3.915 -3.979 0.998 1.00 0.00 C ATOM 157 CG PHE A 12 2.964 -4.712 1.908 1.00 0.00 C ATOM 158 CD1 PHE A 12 2.503 -5.981 1.587 1.00 0.00 C ATOM 159 CD2 PHE A 12 2.532 -4.126 3.086 1.00 0.00 C ATOM 160 CE1 PHE A 12 1.628 -6.647 2.424 1.00 0.00 C ATOM 161 CE2 PHE A 12 1.658 -4.789 3.927 1.00 0.00 C ATOM 162 CZ PHE A 12 1.205 -6.051 3.595 1.00 0.00 C ATOM 0 H PHE A 12 4.135 -5.725 -0.826 1.00 0.00 H new ATOM 0 HA PHE A 12 2.358 -3.467 -0.376 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.860 -4.521 0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.125 -2.998 1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.832 -6.453 0.673 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.882 -3.139 3.351 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.275 -7.634 2.162 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.330 -4.321 4.843 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.521 -6.570 4.250 1.00 0.00 H new ATOM 172 N LYS A 13 3.690 -2.389 -2.327 1.00 0.00 N ATOM 173 CA LYS A 13 4.326 -1.414 -3.193 1.00 0.00 C ATOM 174 C LYS A 13 3.885 0.011 -2.871 1.00 0.00 C ATOM 175 O LYS A 13 4.618 0.964 -3.122 1.00 0.00 O ATOM 176 CB LYS A 13 4.036 -1.768 -4.664 1.00 0.00 C ATOM 177 CG LYS A 13 4.710 -0.864 -5.694 1.00 0.00 C ATOM 178 CD LYS A 13 3.849 0.341 -6.067 1.00 0.00 C ATOM 179 CE LYS A 13 2.548 -0.077 -6.738 1.00 0.00 C ATOM 180 NZ LYS A 13 1.734 1.099 -7.146 1.00 0.00 N ATOM 0 H LYS A 13 2.818 -2.767 -2.698 1.00 0.00 H new ATOM 0 HA LYS A 13 5.402 -1.452 -3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.353 -2.796 -4.843 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.958 -1.734 -4.824 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.664 -0.516 -5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.929 -1.442 -6.592 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.626 0.919 -5.170 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.409 0.994 -6.736 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.770 -0.687 -7.614 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.970 -0.699 -6.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.086 0.824 -7.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.184 1.440 -6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.363 1.857 -7.480 1.00 0.00 H new ATOM 194 N CYS A 14 2.694 0.168 -2.328 1.00 0.00 N ATOM 195 CA CYS A 14 2.206 1.497 -2.004 1.00 0.00 C ATOM 196 C CYS A 14 2.644 1.914 -0.608 1.00 0.00 C ATOM 197 O CYS A 14 2.358 1.232 0.377 1.00 0.00 O ATOM 198 CB CYS A 14 0.686 1.559 -2.122 1.00 0.00 C ATOM 199 SG CYS A 14 0.067 1.210 -3.797 1.00 0.00 S ATOM 0 H CYS A 14 2.054 -0.594 -2.104 1.00 0.00 H new ATOM 0 HA CYS A 14 2.639 2.195 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.247 0.844 -1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.347 2.549 -1.818 1.00 0.00 H new ATOM 204 N TYR A 15 3.335 3.041 -0.548 1.00 0.00 N ATOM 205 CA TYR A 15 3.833 3.598 0.702 1.00 0.00 C ATOM 206 C TYR A 15 4.156 5.074 0.495 1.00 0.00 C ATOM 207 O TYR A 15 5.096 5.620 1.070 1.00 0.00 O ATOM 208 CB TYR A 15 5.058 2.816 1.208 1.00 0.00 C ATOM 209 CG TYR A 15 6.039 2.404 0.126 1.00 0.00 C ATOM 210 CD1 TYR A 15 6.754 3.350 -0.599 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.257 1.059 -0.157 1.00 0.00 C ATOM 212 CE1 TYR A 15 7.653 2.969 -1.577 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.156 0.672 -1.133 1.00 0.00 C ATOM 214 CZ TYR A 15 7.851 1.631 -1.840 1.00 0.00 C ATOM 215 OH TYR A 15 8.747 1.249 -2.811 1.00 0.00 O ATOM 0 H TYR A 15 3.568 3.599 -1.369 1.00 0.00 H new ATOM 0 HA TYR A 15 3.064 3.509 1.470 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.583 3.426 1.942 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.712 1.921 1.726 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.605 4.400 -0.395 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.715 0.305 0.395 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.198 3.717 -2.133 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.313 -0.376 -1.341 1.00 0.00 H new ATOM 0 HH TYR A 15 8.768 0.271 -2.870 1.00 0.00 H new ATOM 225 N THR A 16 3.341 5.704 -0.340 1.00 0.00 N ATOM 226 CA THR A 16 3.470 7.113 -0.663 1.00 0.00 C ATOM 227 C THR A 16 2.793 7.971 0.416 1.00 0.00 C ATOM 228 O THR A 16 2.198 7.422 1.344 1.00 0.00 O ATOM 229 CB THR A 16 2.838 7.373 -2.046 1.00 0.00 C ATOM 230 OG1 THR A 16 2.109 6.211 -2.472 1.00 0.00 O ATOM 231 CG2 THR A 16 3.908 7.709 -3.073 1.00 0.00 C ATOM 0 H THR A 16 2.565 5.244 -0.816 1.00 0.00 H new ATOM 0 HA THR A 16 4.525 7.387 -0.695 1.00 0.00 H new ATOM 0 HB THR A 16 2.159 8.221 -1.961 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.708 6.380 -3.350 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.440 7.889 -4.041 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.446 8.603 -2.759 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.606 6.876 -3.157 1.00 0.00 H new ATOM 239 N PRO A 17 2.882 9.323 0.343 1.00 0.00 N ATOM 240 CA PRO A 17 2.273 10.200 1.350 1.00 0.00 C ATOM 241 C PRO A 17 0.819 9.837 1.642 1.00 0.00 C ATOM 242 O PRO A 17 -0.042 9.886 0.756 1.00 0.00 O ATOM 243 CB PRO A 17 2.370 11.590 0.722 1.00 0.00 C ATOM 244 CG PRO A 17 3.554 11.511 -0.176 1.00 0.00 C ATOM 245 CD PRO A 17 3.595 10.097 -0.693 1.00 0.00 C ATOM 0 HA PRO A 17 2.777 10.121 2.313 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.466 11.838 0.166 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.499 12.361 1.482 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.468 12.223 -0.997 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.469 11.755 0.364 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.106 10.011 -1.664 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.619 9.747 -0.820 1.00 0.00 H new ATOM 253 N ARG A 18 0.581 9.448 2.896 1.00 0.00 N ATOM 254 CA ARG A 18 -0.722 9.030 3.373 1.00 0.00 C ATOM 255 C ARG A 18 -1.306 7.985 2.431 1.00 0.00 C ATOM 256 O ARG A 18 -2.470 8.056 2.040 1.00 0.00 O ATOM 257 CB ARG A 18 -1.670 10.216 3.514 1.00 0.00 C ATOM 258 CG ARG A 18 -2.580 10.178 4.753 1.00 0.00 C ATOM 259 CD ARG A 18 -2.917 8.760 5.230 1.00 0.00 C ATOM 260 NE ARG A 18 -3.808 8.030 4.321 1.00 0.00 N ATOM 261 CZ ARG A 18 -5.120 8.237 4.206 1.00 0.00 C ATOM 262 NH1 ARG A 18 -5.729 9.141 4.970 1.00 0.00 N ATOM 263 NH2 ARG A 18 -5.824 7.523 3.333 1.00 0.00 N ATOM 0 H ARG A 18 1.305 9.417 3.614 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.599 8.590 4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.080 11.132 3.543 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.296 10.269 2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.095 10.719 5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.507 10.705 4.528 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.992 8.196 5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.383 8.818 6.214 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.392 7.309 3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.192 9.680 5.649 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.733 9.294 4.877 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.360 6.822 2.756 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.828 7.677 3.240 1.00 0.00 H new ATOM 277 N CYS A 19 -0.489 7.026 2.061 1.00 0.00 N ATOM 278 CA CYS A 19 -0.919 5.970 1.171 1.00 0.00 C ATOM 279 C CYS A 19 -0.132 4.713 1.485 1.00 0.00 C ATOM 280 O CYS A 19 1.092 4.699 1.401 1.00 0.00 O ATOM 281 CB CYS A 19 -0.727 6.374 -0.291 1.00 0.00 C ATOM 282 SG CYS A 19 -1.623 5.315 -1.471 1.00 0.00 S ATOM 0 H CYS A 19 0.482 6.955 2.364 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.982 5.784 1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.057 7.405 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.336 6.348 -0.529 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.404 5.733 -2.682 1.00 0.00 H new ATOM 287 N SER A 20 -0.832 3.668 1.867 1.00 0.00 N ATOM 288 CA SER A 20 -0.188 2.422 2.215 1.00 0.00 C ATOM 289 C SER A 20 -0.882 1.247 1.583 1.00 0.00 C ATOM 290 O SER A 20 -2.108 1.207 1.472 1.00 0.00 O ATOM 291 CB SER A 20 -0.126 2.259 3.729 1.00 0.00 C ATOM 292 OG SER A 20 -1.131 3.031 4.367 1.00 0.00 O ATOM 0 H SER A 20 -1.849 3.657 1.944 1.00 0.00 H new ATOM 0 HA SER A 20 0.829 2.453 1.825 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.250 1.208 3.990 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.856 2.564 4.091 1.00 0.00 H new ATOM 0 HG SER A 20 -1.071 2.908 5.337 1.00 0.00 H new ATOM 298 N CYS A 21 -0.082 0.290 1.162 1.00 0.00 N ATOM 299 CA CYS A 21 -0.605 -0.897 0.538 1.00 0.00 C ATOM 300 C CYS A 21 -1.259 -1.796 1.574 1.00 0.00 C ATOM 301 O CYS A 21 -0.607 -2.624 2.210 1.00 0.00 O ATOM 302 CB CYS A 21 0.478 -1.656 -0.240 1.00 0.00 C ATOM 303 SG CYS A 21 -0.047 -3.323 -0.734 1.00 0.00 S ATOM 0 H CYS A 21 0.934 0.315 1.243 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.362 -0.587 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.746 -1.086 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.376 -1.730 0.374 1.00 0.00 H new ATOM 308 N SER A 22 -2.559 -1.631 1.719 1.00 0.00 N ATOM 309 CA SER A 22 -3.339 -2.415 2.633 1.00 0.00 C ATOM 310 C SER A 22 -3.788 -3.659 1.890 1.00 0.00 C ATOM 311 O SER A 22 -4.934 -3.741 1.447 1.00 0.00 O ATOM 312 CB SER A 22 -4.539 -1.600 3.103 1.00 0.00 C ATOM 313 OG SER A 22 -4.161 -0.268 3.412 1.00 0.00 O ATOM 0 H SER A 22 -3.100 -0.941 1.198 1.00 0.00 H new ATOM 0 HA SER A 22 -2.760 -2.695 3.513 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.305 -1.594 2.327 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.980 -2.070 3.982 1.00 0.00 H new ATOM 0 HG SER A 22 -4.948 0.235 3.709 1.00 0.00 H new ATOM 319 N TYR A 23 -2.829 -4.571 1.707 1.00 0.00 N ATOM 320 CA TYR A 23 -3.010 -5.821 0.965 1.00 0.00 C ATOM 321 C TYR A 23 -4.456 -6.306 0.952 1.00 0.00 C ATOM 322 O TYR A 23 -5.047 -6.577 1.998 1.00 0.00 O ATOM 323 CB TYR A 23 -2.107 -6.907 1.558 1.00 0.00 C ATOM 324 CG TYR A 23 -2.112 -8.204 0.779 1.00 0.00 C ATOM 325 CD1 TYR A 23 -1.807 -8.225 -0.577 1.00 0.00 C ATOM 326 CD2 TYR A 23 -2.422 -9.408 1.399 1.00 0.00 C ATOM 327 CE1 TYR A 23 -1.813 -9.408 -1.291 1.00 0.00 C ATOM 328 CE2 TYR A 23 -2.431 -10.593 0.691 1.00 0.00 C ATOM 329 CZ TYR A 23 -2.126 -10.588 -0.653 1.00 0.00 C ATOM 330 OH TYR A 23 -2.139 -11.767 -1.363 1.00 0.00 O ATOM 0 H TYR A 23 -1.886 -4.458 2.078 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.735 -5.618 -0.070 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.086 -6.529 1.608 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.423 -7.109 2.582 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.561 -7.302 -1.081 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.660 -9.417 2.452 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.573 -9.407 -2.344 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.676 -11.520 1.188 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.378 -12.506 -0.765 1.00 0.00 H new ATOM 340 N PRO A 24 -5.043 -6.401 -0.249 1.00 0.00 N ATOM 341 CA PRO A 24 -4.376 -6.091 -1.504 1.00 0.00 C ATOM 342 C PRO A 24 -4.807 -4.759 -2.142 1.00 0.00 C ATOM 343 O PRO A 24 -4.978 -4.694 -3.362 1.00 0.00 O ATOM 344 CB PRO A 24 -4.873 -7.252 -2.362 1.00 0.00 C ATOM 345 CG PRO A 24 -6.271 -7.525 -1.867 1.00 0.00 C ATOM 346 CD PRO A 24 -6.407 -6.851 -0.513 1.00 0.00 C ATOM 0 HA PRO A 24 -3.298 -5.982 -1.389 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.872 -6.991 -3.420 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.235 -8.129 -2.249 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.010 -7.135 -2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.447 -8.597 -1.782 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.111 -6.019 -0.542 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.762 -7.542 0.251 1.00 0.00 H new ATOM 354 N VAL A 25 -4.987 -3.694 -1.354 1.00 0.00 N ATOM 355 CA VAL A 25 -5.404 -2.409 -1.926 1.00 0.00 C ATOM 356 C VAL A 25 -4.726 -1.241 -1.223 1.00 0.00 C ATOM 357 O VAL A 25 -4.676 -1.182 0.000 1.00 0.00 O ATOM 358 CB VAL A 25 -6.930 -2.175 -1.833 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.371 -1.125 -2.841 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.722 -3.463 -2.015 1.00 0.00 C ATOM 0 H VAL A 25 -4.855 -3.693 -0.343 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.108 -2.458 -2.974 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.141 -1.809 -0.828 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.447 -0.973 -2.761 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.856 -0.186 -2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.126 -1.462 -3.848 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.788 -3.248 -1.942 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.504 -3.889 -2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.441 -4.175 -1.239 1.00 0.00 H new ATOM 370 N CYS A 26 -4.230 -0.309 -2.007 1.00 0.00 N ATOM 371 CA CYS A 26 -3.564 0.873 -1.495 1.00 0.00 C ATOM 372 C CYS A 26 -4.585 1.875 -0.940 1.00 0.00 C ATOM 373 O CYS A 26 -5.689 2.005 -1.478 1.00 0.00 O ATOM 374 CB CYS A 26 -2.745 1.475 -2.630 1.00 0.00 C ATOM 375 SG CYS A 26 -1.687 0.247 -3.471 1.00 0.00 S ATOM 0 H CYS A 26 -4.277 -0.348 -3.025 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.904 0.611 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.419 1.926 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.120 2.276 -2.235 1.00 0.00 H new ATOM 380 N LYS A 27 -4.244 2.554 0.156 1.00 0.00 N ATOM 381 CA LYS A 27 -5.160 3.512 0.768 1.00 0.00 C ATOM 382 C LYS A 27 -4.401 4.597 1.528 1.00 0.00 C ATOM 383 O LYS A 27 -4.880 5.759 1.566 1.00 0.00 O ATOM 384 CB LYS A 27 -6.114 2.781 1.707 1.00 0.00 C ATOM 385 CG LYS A 27 -7.446 3.482 1.889 1.00 0.00 C ATOM 386 CD LYS A 27 -8.599 2.488 1.916 1.00 0.00 C ATOM 387 CE LYS A 27 -8.893 1.909 0.533 1.00 0.00 C ATOM 388 NZ LYS A 27 -7.800 1.025 0.031 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.337 4.280 2.088 1.00 0.00 O ATOM 0 H LYS A 27 -3.348 2.459 0.633 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.730 3.997 -0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.291 1.777 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.637 2.669 2.680 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.434 4.053 2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.597 4.195 1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.362 1.677 2.605 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.493 2.981 2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.823 1.342 0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.046 2.726 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.167 0.417 -0.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.022 1.609 -0.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.448 0.431 0.809 1.00 0.00 H new