USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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 6 LYS NZ :NH3+ -148:sc= -0.168 (180deg=-0.875) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.142) USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= -0.827 (180deg=-1.01) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.128) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= 0.0338 (180deg=-0.323) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -6.445 12.619 -4.838 1.00 0.00 N ATOM 72 CA VAL A 4 -5.207 11.920 -4.387 1.00 0.00 C ATOM 73 C VAL A 4 -5.548 10.994 -3.222 1.00 0.00 C ATOM 74 O VAL A 4 -4.947 9.957 -3.040 1.00 0.00 O ATOM 75 CB VAL A 4 -4.171 12.952 -3.936 1.00 0.00 C ATOM 76 CG1 VAL A 4 -3.668 13.735 -5.150 1.00 0.00 C ATOM 77 CG2 VAL A 4 -4.813 13.917 -2.939 1.00 0.00 C ATOM 0 HA VAL A 4 -4.797 11.335 -5.210 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.334 12.441 -3.460 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.930 14.470 -4.829 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.210 13.048 -5.862 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.505 14.246 -5.626 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.075 14.652 -2.618 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.651 14.427 -3.414 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.172 13.360 -2.073 1.00 0.00 H new ATOM 87 N PHE A 5 -6.515 11.365 -2.434 1.00 0.00 N ATOM 88 CA PHE A 5 -6.908 10.512 -1.278 1.00 0.00 C ATOM 89 C PHE A 5 -7.292 9.125 -1.781 1.00 0.00 C ATOM 90 O PHE A 5 -7.167 8.141 -1.080 1.00 0.00 O ATOM 91 CB PHE A 5 -8.100 11.145 -0.556 1.00 0.00 C ATOM 92 CG PHE A 5 -8.147 10.653 0.871 1.00 0.00 C ATOM 93 CD1 PHE A 5 -8.728 9.413 1.163 1.00 0.00 C ATOM 94 CD2 PHE A 5 -7.612 11.437 1.900 1.00 0.00 C ATOM 95 CE1 PHE A 5 -8.773 8.957 2.487 1.00 0.00 C ATOM 96 CE2 PHE A 5 -7.658 10.980 3.223 1.00 0.00 C ATOM 97 CZ PHE A 5 -8.239 9.741 3.517 1.00 0.00 C ATOM 0 H PHE A 5 -7.053 12.225 -2.540 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.071 10.428 -0.585 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.014 12.231 -0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.027 10.890 -1.070 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.141 8.809 0.369 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.164 12.393 1.674 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.220 8.000 2.713 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.245 11.584 4.017 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.275 9.390 4.538 1.00 0.00 H new ATOM 107 N LYS A 6 -7.758 9.038 -2.991 1.00 0.00 N ATOM 108 CA LYS A 6 -8.148 7.712 -3.539 1.00 0.00 C ATOM 109 C LYS A 6 -6.956 6.768 -3.461 1.00 0.00 C ATOM 110 O LYS A 6 -7.095 5.598 -3.168 1.00 0.00 O ATOM 111 CB LYS A 6 -8.596 7.864 -4.994 1.00 0.00 C ATOM 112 CG LYS A 6 -9.793 6.948 -5.258 1.00 0.00 C ATOM 113 CD LYS A 6 -10.622 7.510 -6.416 1.00 0.00 C ATOM 114 CE LYS A 6 -11.659 8.493 -5.871 1.00 0.00 C ATOM 115 NZ LYS A 6 -12.652 7.755 -5.039 1.00 0.00 N ATOM 0 H LYS A 6 -7.886 9.827 -3.625 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.974 7.305 -2.956 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.866 8.900 -5.196 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.776 7.611 -5.666 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.448 5.942 -5.498 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.408 6.869 -4.362 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.972 8.011 -7.133 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.119 6.699 -6.949 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.169 9.262 -5.275 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.163 9.000 -6.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.581 8.217 -5.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.725 6.773 -5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.344 7.759 -4.046 1.00 0.00 H new ATOM 129 N LYS A 7 -5.784 7.271 -3.700 1.00 0.00 N ATOM 130 CA LYS A 7 -4.583 6.399 -3.615 1.00 0.00 C ATOM 131 C LYS A 7 -4.374 6.029 -2.153 1.00 0.00 C ATOM 132 O LYS A 7 -3.918 4.952 -1.824 1.00 0.00 O ATOM 133 CB LYS A 7 -3.353 7.135 -4.171 1.00 0.00 C ATOM 134 CG LYS A 7 -2.747 8.045 -3.095 1.00 0.00 C ATOM 135 CD LYS A 7 -1.896 9.129 -3.759 1.00 0.00 C ATOM 136 CE LYS A 7 -0.490 8.586 -4.020 1.00 0.00 C ATOM 137 NZ LYS A 7 0.506 9.407 -3.275 1.00 0.00 N ATOM 0 H LYS A 7 -5.603 8.243 -3.950 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.725 5.496 -4.209 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.609 6.412 -4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.637 7.728 -5.040 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.540 8.503 -2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.136 7.458 -2.410 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.355 9.444 -4.696 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.844 10.009 -3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.427 7.544 -3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.272 8.610 -5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.462 9.038 -3.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.451 10.395 -3.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.301 9.362 -2.256 1.00 0.00 H new ATOM 151 N ILE A 8 -4.735 6.917 -1.279 1.00 0.00 N ATOM 152 CA ILE A 8 -4.597 6.637 0.171 1.00 0.00 C ATOM 153 C ILE A 8 -5.693 5.656 0.564 1.00 0.00 C ATOM 154 O ILE A 8 -5.523 4.812 1.420 1.00 0.00 O ATOM 155 CB ILE A 8 -4.752 7.939 0.961 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.465 8.758 0.841 1.00 0.00 C ATOM 157 CG2 ILE A 8 -5.020 7.621 2.433 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.527 9.954 1.793 1.00 0.00 C ATOM 0 H ILE A 8 -5.123 7.832 -1.508 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.617 6.213 0.389 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.589 8.510 0.560 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.602 8.135 1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.336 9.103 -0.185 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.130 8.550 2.992 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.936 7.036 2.518 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.186 7.050 2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.610 10.536 1.706 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.380 10.581 1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.635 9.598 2.818 1.00 0.00 H new ATOM 170 N GLU A 9 -6.819 5.769 -0.074 1.00 0.00 N ATOM 171 CA GLU A 9 -7.951 4.851 0.232 1.00 0.00 C ATOM 172 C GLU A 9 -7.574 3.436 -0.193 1.00 0.00 C ATOM 173 O GLU A 9 -7.828 2.473 0.502 1.00 0.00 O ATOM 174 CB GLU A 9 -9.200 5.301 -0.529 1.00 0.00 C ATOM 175 CG GLU A 9 -10.373 4.386 -0.170 1.00 0.00 C ATOM 176 CD GLU A 9 -11.684 5.164 -0.288 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.902 5.765 -1.327 1.00 0.00 O ATOM 178 OE2 GLU A 9 -12.448 5.146 0.663 1.00 0.00 O ATOM 0 H GLU A 9 -7.008 6.461 -0.799 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.159 4.870 1.302 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.440 6.334 -0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.016 5.270 -1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.390 3.522 -0.834 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.254 4.006 0.845 1.00 0.00 H new ATOM 185 N LYS A 10 -6.966 3.310 -1.334 1.00 0.00 N ATOM 186 CA LYS A 10 -6.560 1.965 -1.824 1.00 0.00 C ATOM 187 C LYS A 10 -5.249 1.554 -1.154 1.00 0.00 C ATOM 188 O LYS A 10 -4.931 0.386 -1.052 1.00 0.00 O ATOM 189 CB LYS A 10 -6.368 2.010 -3.341 1.00 0.00 C ATOM 190 CG LYS A 10 -5.200 2.939 -3.679 1.00 0.00 C ATOM 191 CD LYS A 10 -4.921 2.884 -5.182 1.00 0.00 C ATOM 192 CE LYS A 10 -3.411 2.947 -5.424 1.00 0.00 C ATOM 193 NZ LYS A 10 -3.152 3.160 -6.876 1.00 0.00 N ATOM 0 H LYS A 10 -6.730 4.085 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.336 1.239 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.173 1.008 -3.724 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.279 2.363 -3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.436 3.960 -3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.312 2.641 -3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.330 1.966 -5.605 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.416 3.715 -5.685 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.972 3.757 -4.842 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.939 2.023 -5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.126 3.203 -7.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.559 2.373 -7.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.590 4.053 -7.179 1.00 0.00 H new ATOM 207 N LYS A 11 -4.490 2.507 -0.693 1.00 0.00 N ATOM 208 CA LYS A 11 -3.200 2.174 -0.024 1.00 0.00 C ATOM 209 C LYS A 11 -3.486 1.353 1.228 1.00 0.00 C ATOM 210 O LYS A 11 -2.689 0.540 1.651 1.00 0.00 O ATOM 211 CB LYS A 11 -2.470 3.463 0.360 1.00 0.00 C ATOM 212 CG LYS A 11 -1.091 3.487 -0.304 1.00 0.00 C ATOM 213 CD LYS A 11 -0.057 2.867 0.638 1.00 0.00 C ATOM 214 CE LYS A 11 1.323 2.907 -0.020 1.00 0.00 C ATOM 215 NZ LYS A 11 1.380 1.900 -1.117 1.00 0.00 N ATOM 0 H LYS A 11 -4.706 3.502 -0.750 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.572 1.599 -0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.051 4.330 0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.365 3.525 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.119 2.935 -1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.810 4.512 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.037 3.411 1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.331 1.838 0.869 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.520 3.903 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.096 2.699 0.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.367 1.769 -1.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.998 0.994 -0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.815 2.233 -1.924 1.00 0.00 H new ATOM 229 N TRP A 12 -4.627 1.554 1.818 1.00 0.00 N ATOM 230 CA TRP A 12 -4.979 0.779 3.036 1.00 0.00 C ATOM 231 C TRP A 12 -5.608 -0.544 2.611 1.00 0.00 C ATOM 232 O TRP A 12 -5.210 -1.606 3.047 1.00 0.00 O ATOM 233 CB TRP A 12 -5.974 1.574 3.883 1.00 0.00 C ATOM 234 CG TRP A 12 -5.304 2.036 5.137 1.00 0.00 C ATOM 235 CD1 TRP A 12 -4.622 1.238 5.992 1.00 0.00 C ATOM 236 CD2 TRP A 12 -5.240 3.382 5.693 1.00 0.00 C ATOM 237 NE1 TRP A 12 -4.143 2.009 7.036 1.00 0.00 N ATOM 238 CE2 TRP A 12 -4.499 3.337 6.897 1.00 0.00 C ATOM 239 CE3 TRP A 12 -5.748 4.625 5.273 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -4.268 4.484 7.658 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -5.518 5.782 6.037 1.00 0.00 C ATOM 242 CH2 TRP A 12 -4.780 5.710 7.226 1.00 0.00 C ATOM 0 H TRP A 12 -5.333 2.223 1.509 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.083 0.590 3.627 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.345 2.430 3.320 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.837 0.954 4.126 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.476 0.174 5.878 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.594 1.642 7.813 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.318 4.690 4.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.698 4.424 8.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.912 6.731 5.706 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.607 6.603 7.809 1.00 0.00 H new ATOM 253 N LYS A 13 -6.581 -0.481 1.753 1.00 0.00 N ATOM 254 CA LYS A 13 -7.246 -1.726 1.280 1.00 0.00 C ATOM 255 C LYS A 13 -6.205 -2.637 0.638 1.00 0.00 C ATOM 256 O LYS A 13 -6.317 -3.846 0.666 1.00 0.00 O ATOM 257 CB LYS A 13 -8.324 -1.375 0.253 1.00 0.00 C ATOM 258 CG LYS A 13 -9.426 -0.558 0.928 1.00 0.00 C ATOM 259 CD LYS A 13 -10.153 -1.429 1.954 1.00 0.00 C ATOM 260 CE LYS A 13 -10.269 -0.671 3.278 1.00 0.00 C ATOM 261 NZ LYS A 13 -8.926 -0.581 3.920 1.00 0.00 N ATOM 0 H LYS A 13 -6.948 0.383 1.355 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.709 -2.237 2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.887 -0.807 -0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.743 -2.285 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.997 0.317 1.417 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.131 -0.192 0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.145 -1.692 1.586 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.610 -2.362 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.668 0.328 3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.967 -1.181 3.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.027 -0.204 4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.497 -1.527 3.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.317 0.051 3.363 1.00 0.00 H new ATOM 275 N VAL A 14 -5.186 -2.063 0.070 1.00 0.00 N ATOM 276 CA VAL A 14 -4.125 -2.891 -0.563 1.00 0.00 C ATOM 277 C VAL A 14 -3.168 -3.369 0.523 1.00 0.00 C ATOM 278 O VAL A 14 -2.642 -4.464 0.471 1.00 0.00 O ATOM 279 CB VAL A 14 -3.361 -2.055 -1.592 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.526 -0.995 -0.873 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.435 -2.967 -2.401 1.00 0.00 C ATOM 0 H VAL A 14 -5.041 -1.055 0.016 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.573 -3.747 -1.068 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.070 -1.567 -2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.982 -0.400 -1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.183 -0.345 -0.294 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.817 -1.483 -0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.890 -2.373 -3.135 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.727 -3.454 -1.730 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.028 -3.724 -2.915 1.00 0.00 H new ATOM 291 N PHE A 15 -2.954 -2.558 1.516 1.00 0.00 N ATOM 292 CA PHE A 15 -2.043 -2.959 2.623 1.00 0.00 C ATOM 293 C PHE A 15 -2.692 -4.097 3.403 1.00 0.00 C ATOM 294 O PHE A 15 -2.035 -5.010 3.861 1.00 0.00 O ATOM 295 CB PHE A 15 -1.799 -1.767 3.549 1.00 0.00 C ATOM 296 CG PHE A 15 -0.785 -2.146 4.603 1.00 0.00 C ATOM 297 CD1 PHE A 15 -1.207 -2.736 5.800 1.00 0.00 C ATOM 298 CD2 PHE A 15 0.577 -1.908 4.383 1.00 0.00 C ATOM 299 CE1 PHE A 15 -0.268 -3.088 6.777 1.00 0.00 C ATOM 300 CE2 PHE A 15 1.516 -2.260 5.359 1.00 0.00 C ATOM 301 CZ PHE A 15 1.093 -2.851 6.557 1.00 0.00 C ATOM 0 H PHE A 15 -3.371 -1.632 1.611 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.087 -3.288 2.216 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.440 -0.914 2.974 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.733 -1.462 4.021 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.258 -2.920 5.970 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.903 -1.453 3.460 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.594 -3.543 7.701 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.567 -2.076 5.189 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.817 -3.123 7.310 1.00 0.00 H new ATOM 311 N LYS A 16 -3.983 -4.050 3.548 1.00 0.00 N ATOM 312 CA LYS A 16 -4.691 -5.130 4.286 1.00 0.00 C ATOM 313 C LYS A 16 -4.589 -6.427 3.484 1.00 0.00 C ATOM 314 O LYS A 16 -4.695 -7.512 4.018 1.00 0.00 O ATOM 315 CB LYS A 16 -6.165 -4.754 4.465 1.00 0.00 C ATOM 316 CG LYS A 16 -6.463 -4.551 5.952 1.00 0.00 C ATOM 317 CD LYS A 16 -6.991 -3.133 6.179 1.00 0.00 C ATOM 318 CE LYS A 16 -6.073 -2.397 7.156 1.00 0.00 C ATOM 319 NZ LYS A 16 -6.180 -3.023 8.506 1.00 0.00 N ATOM 0 H LYS A 16 -4.582 -3.308 3.186 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.236 -5.263 5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.389 -3.843 3.911 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.803 -5.539 4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.198 -5.282 6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.559 -4.712 6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.038 -2.595 5.232 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.006 -3.170 6.575 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.042 -2.439 6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.350 -1.344 7.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.861 -2.346 9.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.170 -3.285 8.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.584 -3.874 8.542 1.00 0.00 H new ATOM 333 N LYS A 17 -4.380 -6.316 2.202 1.00 0.00 N ATOM 334 CA LYS A 17 -4.266 -7.538 1.357 1.00 0.00 C ATOM 335 C LYS A 17 -2.981 -8.277 1.716 1.00 0.00 C ATOM 336 O LYS A 17 -2.947 -9.489 1.792 1.00 0.00 O ATOM 337 CB LYS A 17 -4.232 -7.139 -0.121 1.00 0.00 C ATOM 338 CG LYS A 17 -3.973 -8.380 -0.977 1.00 0.00 C ATOM 339 CD LYS A 17 -5.183 -9.313 -0.903 1.00 0.00 C ATOM 340 CE LYS A 17 -6.182 -8.944 -2.003 1.00 0.00 C ATOM 341 NZ LYS A 17 -6.595 -10.177 -2.733 1.00 0.00 N ATOM 0 H LYS A 17 -4.283 -5.432 1.702 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.124 -8.187 1.534 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.178 -6.678 -0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.452 -6.397 -0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.787 -8.089 -2.011 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.080 -8.897 -0.626 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.864 -10.349 -1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.657 -9.233 0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.055 -8.456 -1.568 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.731 -8.233 -2.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.274 -9.927 -3.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.759 -10.624 -3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.041 -10.841 -2.068 1.00 0.00 H new ATOM 355 N ILE A 18 -1.928 -7.551 1.942 1.00 0.00 N ATOM 356 CA ILE A 18 -0.637 -8.198 2.305 1.00 0.00 C ATOM 357 C ILE A 18 -0.700 -8.666 3.751 1.00 0.00 C ATOM 358 O ILE A 18 -0.062 -9.626 4.133 1.00 0.00 O ATOM 359 CB ILE A 18 0.508 -7.199 2.130 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.159 -5.895 2.850 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.715 -6.917 0.640 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.403 -5.009 2.938 1.00 0.00 C ATOM 0 H ILE A 18 -1.903 -6.533 1.891 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.461 -9.055 1.654 1.00 0.00 H new ATOM 0 HB ILE A 18 1.422 -7.616 2.552 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.634 -5.373 2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.219 -6.110 3.850 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.531 -6.205 0.514 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.961 -7.845 0.125 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.199 -6.499 0.218 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.153 -4.080 3.451 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.183 -5.531 3.492 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.761 -4.783 1.933 1.00 0.00 H new ATOM 374 N GLU A 19 -1.475 -8.007 4.557 1.00 0.00 N ATOM 375 CA GLU A 19 -1.587 -8.432 5.975 1.00 0.00 C ATOM 376 C GLU A 19 -2.068 -9.878 6.002 1.00 0.00 C ATOM 377 O GLU A 19 -1.598 -10.693 6.770 1.00 0.00 O ATOM 378 CB GLU A 19 -2.590 -7.536 6.706 1.00 0.00 C ATOM 379 CG GLU A 19 -1.957 -6.169 6.967 1.00 0.00 C ATOM 380 CD GLU A 19 -1.280 -6.173 8.338 1.00 0.00 C ATOM 381 OE1 GLU A 19 -1.778 -6.850 9.222 1.00 0.00 O ATOM 382 OE2 GLU A 19 -0.273 -5.498 8.482 1.00 0.00 O ATOM 0 H GLU A 19 -2.035 -7.195 4.298 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.620 -8.349 6.472 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.494 -7.422 6.109 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.887 -7.997 7.648 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.227 -5.940 6.190 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.719 -5.390 6.928 1.00 0.00 H new ATOM 389 N LYS A 20 -2.988 -10.202 5.142 1.00 0.00 N ATOM 390 CA LYS A 20 -3.503 -11.598 5.084 1.00 0.00 C ATOM 391 C LYS A 20 -2.446 -12.483 4.432 1.00 0.00 C ATOM 392 O LYS A 20 -2.410 -13.681 4.628 1.00 0.00 O ATOM 393 CB LYS A 20 -4.791 -11.636 4.258 1.00 0.00 C ATOM 394 CG LYS A 20 -5.674 -10.445 4.634 1.00 0.00 C ATOM 395 CD LYS A 20 -7.144 -10.871 4.610 1.00 0.00 C ATOM 396 CE LYS A 20 -7.988 -9.758 3.986 1.00 0.00 C ATOM 397 NZ LYS A 20 -7.770 -8.489 4.735 1.00 0.00 N ATOM 0 H LYS A 20 -3.409 -9.558 4.472 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.717 -11.958 6.090 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.554 -11.605 3.194 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.324 -12.569 4.439 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.407 -10.079 5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.511 -9.623 3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.257 -11.792 4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.490 -11.080 5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.717 -9.625 2.939 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.043 -10.030 4.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.560 -7.838 4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.717 -8.692 5.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.880 -8.050 4.423 1.00 0.00 H new ATOM 411 N ALA A 21 -1.575 -11.891 3.665 1.00 0.00 N ATOM 412 CA ALA A 21 -0.504 -12.681 3.004 1.00 0.00 C ATOM 413 C ALA A 21 0.767 -12.603 3.852 1.00 0.00 C ATOM 414 O ALA A 21 1.742 -13.280 3.592 1.00 0.00 O ATOM 415 CB ALA A 21 -0.228 -12.106 1.613 1.00 0.00 C ATOM 0 H ALA A 21 -1.560 -10.890 3.468 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.819 -13.720 2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.558 -12.686 1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.137 -12.154 1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.092 -11.068 1.705 1.00 0.00 H new