USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 139 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 1 ARG N :NH3+ -139:sc= -0.2 (180deg=-1.59!) USER MOD Single : A 2 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.22) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 156:sc= -0.0448 (180deg=-0.669) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.228 10.458 -4.153 1.00 15.00 N ATOM 2 CA ARG A 1 2.464 9.212 -4.467 1.00 15.00 C ATOM 3 C ARG A 1 1.583 8.823 -3.277 1.00 15.00 C ATOM 4 O ARG A 1 1.355 9.609 -2.378 1.00 15.00 O ATOM 5 CB ARG A 1 3.527 8.138 -4.717 1.00 15.00 C ATOM 6 CG ARG A 1 4.408 8.537 -5.901 1.00 15.00 C ATOM 7 CD ARG A 1 3.645 8.323 -7.205 1.00 15.00 C ATOM 8 NE ARG A 1 2.907 9.595 -7.446 1.00 15.00 N ATOM 9 CZ ARG A 1 2.343 9.813 -8.603 1.00 15.00 C ATOM 10 NH1 ARG A 1 1.696 8.854 -9.205 1.00 15.00 N ATOM 11 NH2 ARG A 1 2.429 10.991 -9.157 1.00 15.00 N ATOM 0 H1 ARG A 1 3.241 11.077 -4.988 1.00 15.00 H new ATOM 0 H2 ARG A 1 2.772 10.954 -3.361 1.00 15.00 H new ATOM 0 H3 ARG A 1 4.204 10.210 -3.891 1.00 15.00 H new ATOM 0 HA ARG A 1 1.807 9.339 -5.327 1.00 15.00 H new ATOM 0 HB2 ARG A 1 4.140 8.007 -3.825 1.00 15.00 H new ATOM 0 HB3 ARG A 1 3.047 7.180 -4.917 1.00 15.00 H new ATOM 0 HG2 ARG A 1 4.705 9.582 -5.810 1.00 15.00 H new ATOM 0 HG3 ARG A 1 5.323 7.944 -5.902 1.00 15.00 H new ATOM 0 HD2 ARG A 1 4.326 8.102 -8.027 1.00 15.00 H new ATOM 0 HD3 ARG A 1 2.959 7.480 -7.125 1.00 15.00 H new ATOM 0 HE ARG A 1 2.843 10.295 -6.707 1.00 15.00 H new ATOM 0 HH11 ARG A 1 1.630 7.933 -8.772 1.00 15.00 H new ATOM 0 HH12 ARG A 1 1.256 9.025 -10.109 1.00 15.00 H new ATOM 0 HH21 ARG A 1 2.936 11.740 -8.686 1.00 15.00 H new ATOM 0 HH22 ARG A 1 1.989 11.163 -10.061 1.00 15.00 H new ATOM 27 N GLN A 2 1.087 7.614 -3.262 1.00 15.00 N ATOM 28 CA GLN A 2 0.222 7.173 -2.129 1.00 15.00 C ATOM 29 C GLN A 2 0.776 5.893 -1.510 1.00 15.00 C ATOM 30 O GLN A 2 1.144 5.869 -0.356 1.00 15.00 O ATOM 31 CB GLN A 2 -1.153 6.928 -2.746 1.00 15.00 C ATOM 32 CG GLN A 2 -2.232 7.490 -1.822 1.00 15.00 C ATOM 33 CD GLN A 2 -2.114 9.013 -1.765 1.00 15.00 C ATOM 34 OE1 GLN A 2 -2.454 9.697 -2.710 1.00 15.00 O ATOM 35 NE2 GLN A 2 -1.641 9.578 -0.688 1.00 15.00 N ATOM 0 H GLN A 2 1.244 6.913 -3.986 1.00 15.00 H new ATOM 0 HA GLN A 2 0.178 7.914 -1.331 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -1.214 7.403 -3.725 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.310 5.860 -2.899 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -3.220 7.205 -2.184 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -2.125 7.069 -0.822 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -1.355 9.004 0.106 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -1.557 10.593 -0.640 1.00 15.00 H new ATOM 44 N ILE A 3 0.863 4.844 -2.282 1.00 15.00 N ATOM 45 CA ILE A 3 1.415 3.562 -1.784 1.00 15.00 C ATOM 46 C ILE A 3 1.026 3.262 -0.321 1.00 15.00 C ATOM 47 O ILE A 3 1.836 2.831 0.474 1.00 15.00 O ATOM 48 CB ILE A 3 2.918 3.742 -1.980 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.508 2.386 -2.315 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.594 4.335 -0.735 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.252 1.426 -1.154 1.00 15.00 C ATOM 0 H ILE A 3 0.567 4.827 -3.258 1.00 15.00 H new ATOM 0 HA ILE A 3 1.020 2.696 -2.315 1.00 15.00 H new ATOM 0 HB ILE A 3 3.093 4.449 -2.791 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.060 1.997 -3.230 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.579 2.477 -2.498 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.663 4.446 -0.919 1.00 15.00 H new ATOM 0 HG22 ILE A 3 3.161 5.311 -0.516 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.439 3.670 0.115 1.00 15.00 H new ATOM 0 HD11 ILE A 3 3.674 0.449 -1.390 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.720 1.815 -0.250 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.178 1.328 -0.993 1.00 15.00 H new ATOM 63 N LYS A 4 -0.209 3.464 0.035 1.00 15.00 N ATOM 64 CA LYS A 4 -0.633 3.159 1.424 1.00 15.00 C ATOM 65 C LYS A 4 -1.661 2.034 1.395 1.00 15.00 C ATOM 66 O LYS A 4 -1.558 1.067 2.124 1.00 15.00 O ATOM 67 CB LYS A 4 -1.215 4.462 1.944 1.00 15.00 C ATOM 68 CG LYS A 4 -0.098 5.492 2.007 1.00 15.00 C ATOM 69 CD LYS A 4 -0.067 6.139 3.394 1.00 15.00 C ATOM 70 CE LYS A 4 0.938 5.400 4.281 1.00 15.00 C ATOM 71 NZ LYS A 4 2.148 6.269 4.296 1.00 15.00 N ATOM 0 H LYS A 4 -0.941 3.827 -0.575 1.00 15.00 H new ATOM 0 HA LYS A 4 0.178 2.817 2.067 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.015 4.809 1.289 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -1.652 4.315 2.932 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.860 5.017 1.796 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.251 6.255 1.243 1.00 15.00 H new ATOM 0 HD2 LYS A 4 0.210 7.190 3.310 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -1.059 6.106 3.845 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.544 5.254 5.287 1.00 15.00 H new ATOM 0 HE3 LYS A 4 1.166 4.412 3.881 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 2.884 5.829 4.885 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 2.504 6.385 3.326 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 1.902 7.200 4.688 1.00 15.00 H new ATOM 85 N ILE A 5 -2.616 2.122 0.513 1.00 15.00 N ATOM 86 CA ILE A 5 -3.610 1.021 0.387 1.00 15.00 C ATOM 87 C ILE A 5 -2.881 -0.155 -0.255 1.00 15.00 C ATOM 88 O ILE A 5 -3.133 -1.309 0.030 1.00 15.00 O ATOM 89 CB ILE A 5 -4.699 1.554 -0.545 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.272 2.852 0.016 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.817 0.519 -0.675 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.860 3.678 -1.127 1.00 15.00 C ATOM 0 H ILE A 5 -2.751 2.907 -0.125 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.044 0.703 1.335 1.00 15.00 H new ATOM 0 HB ILE A 5 -4.265 1.746 -1.526 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -6.042 2.634 0.756 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.492 3.418 0.525 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.592 0.902 -1.340 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.411 -0.406 -1.085 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.247 0.322 0.307 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -6.271 4.607 -0.731 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -5.078 3.907 -1.851 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -6.652 3.111 -1.616 1.00 15.00 H new ATOM 104 N TRP A 6 -1.943 0.166 -1.104 1.00 15.00 N ATOM 105 CA TRP A 6 -1.121 -0.870 -1.782 1.00 15.00 C ATOM 106 C TRP A 6 -0.282 -1.573 -0.746 1.00 15.00 C ATOM 107 O TRP A 6 -0.344 -2.772 -0.556 1.00 15.00 O ATOM 108 CB TRP A 6 -0.200 -0.080 -2.711 1.00 15.00 C ATOM 109 CG TRP A 6 -0.985 0.490 -3.824 1.00 15.00 C ATOM 110 CD1 TRP A 6 -1.129 -0.103 -5.001 1.00 15.00 C ATOM 111 CD2 TRP A 6 -1.715 1.740 -3.891 1.00 15.00 C ATOM 112 NE1 TRP A 6 -1.918 0.683 -5.814 1.00 15.00 N ATOM 113 CE2 TRP A 6 -2.306 1.839 -5.169 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.924 2.781 -2.976 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -3.081 2.934 -5.531 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -2.705 3.892 -3.335 1.00 15.00 C ATOM 117 CH2 TRP A 6 -3.284 3.967 -4.612 1.00 15.00 C ATOM 0 H TRP A 6 -1.709 1.125 -1.360 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.721 -1.610 -2.312 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.295 0.717 -2.156 1.00 15.00 H new ATOM 0 HB3 TRP A 6 0.583 -0.730 -3.101 1.00 15.00 H new ATOM 0 HD1 TRP A 6 -0.696 -1.053 -5.279 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -2.181 0.441 -6.769 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.483 2.729 -1.992 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -3.523 2.986 -6.515 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.861 4.692 -2.626 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -3.885 4.822 -4.884 1.00 15.00 H new ATOM 128 N PHE A 7 0.490 -0.798 -0.056 1.00 15.00 N ATOM 129 CA PHE A 7 1.357 -1.345 1.026 1.00 15.00 C ATOM 130 C PHE A 7 0.510 -2.202 1.972 1.00 15.00 C ATOM 131 O PHE A 7 1.014 -3.013 2.724 1.00 15.00 O ATOM 132 CB PHE A 7 1.881 -0.104 1.755 1.00 15.00 C ATOM 133 CG PHE A 7 2.552 -0.510 3.046 1.00 15.00 C ATOM 134 CD1 PHE A 7 1.794 -0.648 4.215 1.00 15.00 C ATOM 135 CD2 PHE A 7 3.930 -0.747 3.073 1.00 15.00 C ATOM 136 CE1 PHE A 7 2.416 -1.024 5.411 1.00 15.00 C ATOM 137 CE2 PHE A 7 4.553 -1.122 4.268 1.00 15.00 C ATOM 138 CZ PHE A 7 3.797 -1.261 5.439 1.00 15.00 C ATOM 0 H PHE A 7 0.563 0.210 -0.193 1.00 15.00 H new ATOM 0 HA PHE A 7 2.164 -1.974 0.652 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.588 0.430 1.120 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.059 0.581 1.962 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.730 -0.464 4.194 1.00 15.00 H new ATOM 0 HD2 PHE A 7 4.514 -0.640 2.171 1.00 15.00 H new ATOM 0 HE1 PHE A 7 1.832 -1.132 6.313 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.617 -1.304 4.288 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.278 -1.550 6.362 1.00 15.00 H new ATOM 148 N ARG A 8 -0.779 -2.004 1.939 1.00 15.00 N ATOM 149 CA ARG A 8 -1.689 -2.759 2.821 1.00 15.00 C ATOM 150 C ARG A 8 -2.153 -4.062 2.158 1.00 15.00 C ATOM 151 O ARG A 8 -2.780 -4.894 2.785 1.00 15.00 O ATOM 152 CB ARG A 8 -2.843 -1.793 2.994 1.00 15.00 C ATOM 153 CG ARG A 8 -3.527 -2.050 4.326 1.00 15.00 C ATOM 154 CD ARG A 8 -2.554 -1.655 5.435 1.00 15.00 C ATOM 155 NE ARG A 8 -3.250 -0.592 6.213 1.00 15.00 N ATOM 156 CZ ARG A 8 -2.684 -0.085 7.274 1.00 15.00 C ATOM 157 NH1 ARG A 8 -1.412 0.208 7.257 1.00 15.00 N ATOM 158 NH2 ARG A 8 -3.388 0.129 8.352 1.00 15.00 N ATOM 0 H ARG A 8 -1.241 -1.335 1.323 1.00 15.00 H new ATOM 0 HA ARG A 8 -1.230 -3.067 3.761 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.480 -0.766 2.952 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.556 -1.913 2.178 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -4.447 -1.470 4.401 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -3.804 -3.100 4.417 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -2.311 -2.509 6.067 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -1.615 -1.288 5.021 1.00 15.00 H new ATOM 0 HE ARG A 8 -4.168 -0.261 5.917 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -0.861 0.041 6.415 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -0.969 0.604 8.086 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -4.382 -0.100 8.366 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -2.944 0.525 9.181 1.00 15.00 H new ATOM 172 N LYS A 9 -1.857 -4.245 0.898 1.00 15.00 N ATOM 173 CA LYS A 9 -2.290 -5.493 0.204 1.00 15.00 C ATOM 174 C LYS A 9 -1.136 -6.499 0.140 1.00 15.00 C ATOM 175 O LYS A 9 -1.219 -7.586 0.679 1.00 15.00 O ATOM 176 CB LYS A 9 -2.691 -5.046 -1.203 1.00 15.00 C ATOM 177 CG LYS A 9 -4.212 -4.916 -1.285 1.00 15.00 C ATOM 178 CD LYS A 9 -4.851 -6.305 -1.235 1.00 15.00 C ATOM 179 CE LYS A 9 -6.371 -6.167 -1.123 1.00 15.00 C ATOM 180 NZ LYS A 9 -6.880 -6.382 -2.506 1.00 15.00 N ATOM 0 H LYS A 9 -1.335 -3.586 0.321 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.110 -5.988 0.725 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -2.221 -4.092 -1.440 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.337 -5.767 -1.940 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -4.580 -4.306 -0.460 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -4.494 -4.408 -2.207 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.592 -6.868 -2.132 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.463 -6.865 -0.384 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.784 -6.901 -0.432 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.651 -5.183 -0.748 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -7.917 -6.303 -2.511 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -6.475 -5.664 -3.140 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -6.604 -7.329 -2.834 1.00 15.00 H new ATOM 194 N TRP A 10 -0.062 -6.150 -0.518 1.00 15.00 N ATOM 195 CA TRP A 10 1.090 -7.080 -0.621 1.00 15.00 C ATOM 196 C TRP A 10 2.008 -6.899 0.602 1.00 15.00 C ATOM 197 O TRP A 10 1.630 -7.192 1.720 1.00 15.00 O ATOM 198 CB TRP A 10 1.799 -6.665 -1.920 1.00 15.00 C ATOM 199 CG TRP A 10 0.809 -6.379 -3.001 1.00 15.00 C ATOM 200 CD1 TRP A 10 0.937 -5.388 -3.903 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.444 -7.051 -3.306 1.00 15.00 C ATOM 202 NE1 TRP A 10 -0.158 -5.417 -4.747 1.00 15.00 N ATOM 203 CE2 TRP A 10 -1.035 -6.423 -4.420 1.00 15.00 C ATOM 204 CE3 TRP A 10 -1.114 -8.132 -2.731 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -2.253 -6.854 -4.947 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.340 -8.577 -3.252 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.909 -7.937 -4.361 1.00 15.00 C ATOM 0 H TRP A 10 0.063 -5.254 -0.990 1.00 15.00 H new ATOM 0 HA TRP A 10 0.799 -8.130 -0.640 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.410 -5.781 -1.739 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.474 -7.459 -2.240 1.00 15.00 H new ATOM 0 HD1 TRP A 10 1.757 -4.688 -3.958 1.00 15.00 H new ATOM 0 HE1 TRP A 10 -0.298 -4.768 -5.521 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.685 -8.632 -1.875 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.684 -6.353 -5.801 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.846 -9.415 -2.796 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.852 -8.281 -4.761 1.00 15.00 H new ATOM 218 N LYS A 11 3.199 -6.401 0.399 1.00 15.00 N ATOM 219 CA LYS A 11 4.142 -6.168 1.522 1.00 15.00 C ATOM 220 C LYS A 11 5.162 -5.152 1.035 1.00 15.00 C ATOM 221 O LYS A 11 6.341 -5.240 1.321 1.00 15.00 O ATOM 222 CB LYS A 11 4.808 -7.515 1.817 1.00 15.00 C ATOM 223 CG LYS A 11 5.222 -8.189 0.509 1.00 15.00 C ATOM 224 CD LYS A 11 4.159 -9.216 0.124 1.00 15.00 C ATOM 225 CE LYS A 11 3.968 -9.218 -1.394 1.00 15.00 C ATOM 226 NZ LYS A 11 4.764 -10.379 -1.880 1.00 15.00 N ATOM 0 H LYS A 11 3.561 -6.142 -0.519 1.00 15.00 H new ATOM 0 HA LYS A 11 3.661 -5.792 2.425 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.681 -7.367 2.452 1.00 15.00 H new ATOM 0 HB3 LYS A 11 4.120 -8.158 2.366 1.00 15.00 H new ATOM 0 HG2 LYS A 11 5.331 -7.445 -0.280 1.00 15.00 H new ATOM 0 HG3 LYS A 11 6.191 -8.675 0.625 1.00 15.00 H new ATOM 0 HD2 LYS A 11 4.458 -10.208 0.464 1.00 15.00 H new ATOM 0 HD3 LYS A 11 3.216 -8.981 0.618 1.00 15.00 H new ATOM 0 HE2 LYS A 11 2.916 -9.322 -1.659 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.318 -8.286 -1.837 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 4.683 -10.447 -2.915 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 5.762 -10.249 -1.619 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 4.403 -11.253 -1.447 1.00 15.00 H new ATOM 240 N LYS A 12 4.695 -4.209 0.253 1.00 15.00 N ATOM 241 CA LYS A 12 5.583 -3.171 -0.338 1.00 15.00 C ATOM 242 C LYS A 12 6.747 -2.821 0.599 1.00 15.00 C ATOM 243 O LYS A 12 7.870 -3.173 0.272 1.00 15.00 O ATOM 244 CB LYS A 12 4.686 -1.946 -0.548 1.00 15.00 C ATOM 245 CG LYS A 12 3.494 -2.295 -1.454 1.00 15.00 C ATOM 246 CD LYS A 12 3.984 -2.956 -2.746 1.00 15.00 C ATOM 247 CE LYS A 12 4.816 -1.956 -3.554 1.00 15.00 C ATOM 248 NZ LYS A 12 6.092 -2.665 -3.851 1.00 15.00 N ATOM 249 OXT LYS A 12 6.495 -2.208 1.623 1.00 15.00 O ATOM 0 H LYS A 12 3.712 -4.117 -0.003 1.00 15.00 H new ATOM 0 HA LYS A 12 6.034 -3.523 -1.266 1.00 15.00 H new ATOM 0 HB2 LYS A 12 4.324 -1.585 0.415 1.00 15.00 H new ATOM 0 HB3 LYS A 12 5.265 -1.138 -0.995 1.00 15.00 H new ATOM 0 HG2 LYS A 12 2.814 -2.966 -0.929 1.00 15.00 H new ATOM 0 HG3 LYS A 12 2.931 -1.392 -1.690 1.00 15.00 H new ATOM 0 HD2 LYS A 12 4.583 -3.836 -2.511 1.00 15.00 H new ATOM 0 HD3 LYS A 12 3.134 -3.297 -3.336 1.00 15.00 H new ATOM 0 HE2 LYS A 12 4.303 -1.666 -4.471 1.00 15.00 H new ATOM 0 HE3 LYS A 12 4.995 -1.043 -2.987 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 6.529 -2.252 -4.699 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 6.740 -2.566 -3.044 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 5.898 -3.673 -4.018 1.00 15.00 H new TER 263 LYS A 12