USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 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+ 143:sc= -0.196 (180deg=-1.73!) USER MOD Single : A 2 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.51) USER MOD Single : A 4 LYS NZ :NH3+ 175:sc= -0.573 (180deg=-0.722) USER MOD Single : A 8 GLN : amide:sc= -3.59! C(o=-3.6!,f=-2.2!) USER MOD Single : A 9 ASN : amide:sc= -1.04 X(o=-1,f=-1.3) USER MOD Single : A 12 MET CE :methyl -104:sc= -0.25 (180deg=-2.2!) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -2.27 (180deg=-3.49!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.821 15.907 -2.676 1.00 0.00 N ATOM 2 CA ARG A 1 3.665 14.900 -3.768 1.00 0.00 C ATOM 3 C ARG A 1 2.972 13.650 -3.242 1.00 0.00 C ATOM 4 O ARG A 1 2.484 13.617 -2.129 1.00 0.00 O ATOM 5 CB ARG A 1 5.083 14.583 -4.238 1.00 0.00 C ATOM 6 CG ARG A 1 5.890 14.023 -3.071 1.00 0.00 C ATOM 7 CD ARG A 1 7.340 13.830 -3.504 1.00 0.00 C ATOM 8 NE ARG A 1 7.895 15.207 -3.620 1.00 0.00 N ATOM 9 CZ ARG A 1 9.177 15.382 -3.792 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.032 14.672 -3.108 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.604 16.268 -4.650 1.00 0.00 N ATOM 0 H1 ARG A 1 4.731 16.398 -2.784 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.046 16.598 -2.728 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.795 15.426 -1.754 1.00 0.00 H new ATOM 0 HA ARG A 1 3.050 15.277 -4.586 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.055 13.861 -5.054 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.560 15.484 -4.625 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.840 14.703 -2.221 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.467 13.073 -2.745 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.895 13.241 -2.773 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.401 13.299 -4.454 1.00 0.00 H new ATOM 0 HE ARG A 1 7.273 16.014 -3.565 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.699 13.979 -2.438 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.033 14.810 -3.244 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.936 16.823 -5.185 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.606 16.406 -4.785 1.00 0.00 H new ATOM 27 N GLN A 2 2.888 12.635 -4.054 1.00 0.00 N ATOM 28 CA GLN A 2 2.184 11.407 -3.631 1.00 0.00 C ATOM 29 C GLN A 2 2.994 10.155 -3.940 1.00 0.00 C ATOM 30 O GLN A 2 4.188 10.194 -4.159 1.00 0.00 O ATOM 31 CB GLN A 2 0.913 11.432 -4.464 1.00 0.00 C ATOM 32 CG GLN A 2 0.122 12.694 -4.135 1.00 0.00 C ATOM 33 CD GLN A 2 -0.436 12.577 -2.722 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.218 13.437 -1.892 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.152 11.534 -2.415 1.00 0.00 N ATOM 0 H GLN A 2 3.280 12.608 -4.995 1.00 0.00 H new ATOM 0 HA GLN A 2 2.006 11.381 -2.556 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.159 11.409 -5.526 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.311 10.547 -4.257 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.764 13.572 -4.215 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.690 12.826 -4.850 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.332 10.815 -3.116 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.533 11.436 -1.474 1.00 0.00 H new ATOM 44 N ILE A 3 2.323 9.047 -3.930 1.00 0.00 N ATOM 45 CA ILE A 3 2.959 7.733 -4.183 1.00 0.00 C ATOM 46 C ILE A 3 3.909 7.365 -3.028 1.00 0.00 C ATOM 47 O ILE A 3 4.958 6.786 -3.223 1.00 0.00 O ATOM 48 CB ILE A 3 3.690 7.810 -5.533 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.686 7.537 -6.657 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.775 6.727 -5.604 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.408 8.339 -6.429 1.00 0.00 C ATOM 0 H ILE A 3 1.320 8.996 -3.750 1.00 0.00 H new ATOM 0 HA ILE A 3 2.209 6.944 -4.231 1.00 0.00 H new ATOM 0 HB ILE A 3 4.139 8.798 -5.637 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.124 7.804 -7.619 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.454 6.473 -6.696 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.288 6.788 -6.564 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.493 6.878 -4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.315 5.744 -5.501 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.703 8.136 -7.235 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.963 8.052 -5.476 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.644 9.403 -6.413 1.00 0.00 H new ATOM 63 N LYS A 4 3.526 7.644 -1.813 1.00 0.00 N ATOM 64 CA LYS A 4 4.396 7.241 -0.666 1.00 0.00 C ATOM 65 C LYS A 4 3.619 6.235 0.161 1.00 0.00 C ATOM 66 O LYS A 4 4.101 5.176 0.514 1.00 0.00 O ATOM 67 CB LYS A 4 4.710 8.487 0.179 1.00 0.00 C ATOM 68 CG LYS A 4 3.961 9.696 -0.343 1.00 0.00 C ATOM 69 CD LYS A 4 4.722 10.231 -1.543 1.00 0.00 C ATOM 70 CE LYS A 4 6.001 10.890 -1.041 1.00 0.00 C ATOM 71 NZ LYS A 4 6.922 10.899 -2.212 1.00 0.00 N ATOM 0 H LYS A 4 2.662 8.126 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 4 5.333 6.803 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.436 8.305 1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.782 8.683 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.945 9.423 -0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.882 10.460 0.431 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.957 9.422 -2.235 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.113 10.951 -2.089 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.809 11.902 -0.684 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.430 10.334 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.792 11.414 -1.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.161 9.921 -2.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.458 11.369 -3.015 1.00 0.00 H new ATOM 85 N ILE A 5 2.398 6.571 0.445 1.00 0.00 N ATOM 86 CA ILE A 5 1.523 5.672 1.222 1.00 0.00 C ATOM 87 C ILE A 5 0.268 5.341 0.406 1.00 0.00 C ATOM 88 O ILE A 5 -0.495 4.466 0.747 1.00 0.00 O ATOM 89 CB ILE A 5 1.167 6.464 2.480 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.471 7.773 2.092 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.440 6.777 3.269 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.959 7.477 1.636 1.00 0.00 C ATOM 0 H ILE A 5 1.964 7.450 0.164 1.00 0.00 H new ATOM 0 HA ILE A 5 2.000 4.723 1.467 1.00 0.00 H new ATOM 0 HB ILE A 5 0.494 5.869 3.097 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.459 8.456 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.023 8.268 1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.183 7.342 4.165 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.929 5.846 3.555 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.116 7.367 2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.453 8.409 1.360 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.935 6.810 0.774 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.509 7.001 2.448 1.00 0.00 H new ATOM 104 N TRP A 6 0.062 6.053 -0.665 1.00 0.00 N ATOM 105 CA TRP A 6 -1.109 5.849 -1.541 1.00 0.00 C ATOM 106 C TRP A 6 -1.422 4.370 -1.756 1.00 0.00 C ATOM 107 O TRP A 6 -2.037 3.729 -0.931 1.00 0.00 O ATOM 108 CB TRP A 6 -0.651 6.521 -2.845 1.00 0.00 C ATOM 109 CG TRP A 6 0.606 5.864 -3.369 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.763 5.624 -2.689 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.817 5.338 -4.698 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.667 5.026 -3.552 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.120 4.819 -4.799 1.00 0.00 C ATOM 114 CE3 TRP A 6 -0.006 5.280 -5.806 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.589 4.262 -5.981 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.447 4.712 -7.009 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.752 4.204 -7.094 1.00 0.00 C ATOM 0 H TRP A 6 0.687 6.797 -0.975 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.031 6.258 -1.129 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.442 6.454 -3.592 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.468 7.581 -2.669 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.945 5.861 -1.651 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.621 4.770 -3.295 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.009 5.676 -5.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.596 3.876 -6.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.208 4.667 -7.866 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.106 3.770 -8.017 1.00 0.00 H new ATOM 128 N PHE A 7 -0.998 3.823 -2.856 1.00 0.00 N ATOM 129 CA PHE A 7 -1.245 2.402 -3.131 1.00 0.00 C ATOM 130 C PHE A 7 -0.676 1.561 -1.988 1.00 0.00 C ATOM 131 O PHE A 7 -0.963 0.395 -1.873 1.00 0.00 O ATOM 132 CB PHE A 7 -0.565 2.174 -4.485 1.00 0.00 C ATOM 133 CG PHE A 7 0.932 2.025 -4.374 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.633 2.514 -3.269 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.621 1.396 -5.414 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.017 2.373 -3.209 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.007 1.254 -5.354 1.00 0.00 C ATOM 138 CZ PHE A 7 3.707 1.743 -4.251 1.00 0.00 C ATOM 0 H PHE A 7 -0.482 4.317 -3.584 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.295 2.115 -3.186 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.980 1.279 -4.948 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.794 3.010 -5.146 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.103 3.000 -2.463 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.078 1.018 -6.268 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.560 2.751 -2.355 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.537 0.767 -6.159 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.780 1.636 -4.201 1.00 0.00 H new ATOM 148 N GLN A 8 0.077 2.175 -1.103 1.00 0.00 N ATOM 149 CA GLN A 8 0.591 1.450 0.069 1.00 0.00 C ATOM 150 C GLN A 8 -0.613 1.229 0.967 1.00 0.00 C ATOM 151 O GLN A 8 -0.765 0.205 1.603 1.00 0.00 O ATOM 152 CB GLN A 8 1.610 2.395 0.701 1.00 0.00 C ATOM 153 CG GLN A 8 1.370 2.493 2.202 1.00 0.00 C ATOM 154 CD GLN A 8 1.635 1.145 2.871 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.709 0.589 2.747 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.689 0.594 3.582 1.00 0.00 N ATOM 0 H GLN A 8 0.351 3.156 -1.157 1.00 0.00 H new ATOM 0 HA GLN A 8 1.063 0.490 -0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.621 2.034 0.509 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.532 3.383 0.247 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.021 3.254 2.632 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.344 2.806 2.393 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.211 1.063 3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.850 -0.305 4.035 1.00 0.00 H new ATOM 165 N ASN A 9 -1.497 2.193 0.975 1.00 0.00 N ATOM 166 CA ASN A 9 -2.734 2.053 1.788 1.00 0.00 C ATOM 167 C ASN A 9 -3.666 1.080 1.086 1.00 0.00 C ATOM 168 O ASN A 9 -4.499 0.440 1.688 1.00 0.00 O ATOM 169 CB ASN A 9 -3.339 3.446 1.857 1.00 0.00 C ATOM 170 CG ASN A 9 -2.754 4.212 3.038 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.447 4.514 3.990 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.500 4.541 3.014 1.00 0.00 N ATOM 0 H ASN A 9 -1.413 3.066 0.455 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.547 1.668 2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.140 3.984 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.422 3.376 1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.092 5.055 3.795 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.921 4.286 2.214 1.00 0.00 H new ATOM 179 N ARG A 10 -3.474 0.935 -0.180 1.00 0.00 N ATOM 180 CA ARG A 10 -4.258 -0.043 -0.968 1.00 0.00 C ATOM 181 C ARG A 10 -3.424 -1.326 -0.979 1.00 0.00 C ATOM 182 O ARG A 10 -3.893 -2.409 -1.267 1.00 0.00 O ATOM 183 CB ARG A 10 -4.376 0.623 -2.341 1.00 0.00 C ATOM 184 CG ARG A 10 -3.422 -0.017 -3.358 1.00 0.00 C ATOM 185 CD ARG A 10 -3.557 0.708 -4.697 1.00 0.00 C ATOM 186 NE ARG A 10 -4.836 0.209 -5.277 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.817 -0.666 -6.244 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.410 -0.316 -7.433 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.206 -1.892 -6.022 1.00 0.00 N ATOM 0 H ARG A 10 -2.790 1.465 -0.720 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.251 -0.299 -0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.402 0.540 -2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.154 1.686 -2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.394 0.044 -2.999 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.655 -1.075 -3.478 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.581 1.789 -4.560 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.714 0.488 -5.352 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.727 0.552 -4.917 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.106 0.642 -7.607 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.395 -1.001 -8.189 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.525 -2.166 -5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.191 -2.577 -6.778 1.00 0.00 H new ATOM 203 N ARG A 11 -2.177 -1.174 -0.612 1.00 0.00 N ATOM 204 CA ARG A 11 -1.239 -2.313 -0.518 1.00 0.00 C ATOM 205 C ARG A 11 -1.465 -2.988 0.811 1.00 0.00 C ATOM 206 O ARG A 11 -1.562 -4.191 0.905 1.00 0.00 O ATOM 207 CB ARG A 11 0.150 -1.668 -0.527 1.00 0.00 C ATOM 208 CG ARG A 11 1.100 -2.481 -1.396 1.00 0.00 C ATOM 209 CD ARG A 11 2.536 -2.061 -1.102 1.00 0.00 C ATOM 210 NE ARG A 11 2.689 -0.755 -1.798 1.00 0.00 N ATOM 211 CZ ARG A 11 3.881 -0.294 -2.063 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.527 -0.722 -3.113 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.428 0.593 -1.279 1.00 0.00 N ATOM 0 H ARG A 11 -1.765 -0.273 -0.367 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.360 -3.045 -1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.083 -0.648 -0.904 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.538 -1.607 0.490 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.972 -3.545 -1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.872 -2.324 -2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.710 -1.963 -0.030 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.249 -2.796 -1.475 1.00 0.00 H new ATOM 0 HE ARG A 11 1.863 -0.220 -2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.100 -1.417 -3.726 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.459 -0.362 -3.320 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.924 0.927 -0.457 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.360 0.952 -1.487 1.00 0.00 H new ATOM 227 N MET A 12 -1.569 -2.200 1.844 1.00 0.00 N ATOM 228 CA MET A 12 -1.814 -2.770 3.184 1.00 0.00 C ATOM 229 C MET A 12 -3.011 -3.719 3.090 1.00 0.00 C ATOM 230 O MET A 12 -3.116 -4.707 3.788 1.00 0.00 O ATOM 231 CB MET A 12 -2.115 -1.565 4.065 1.00 0.00 C ATOM 232 CG MET A 12 -3.485 -1.034 3.706 1.00 0.00 C ATOM 233 SD MET A 12 -3.829 0.472 4.649 1.00 0.00 S ATOM 234 CE MET A 12 -4.887 -0.283 5.906 1.00 0.00 C ATOM 0 H MET A 12 -1.494 -1.183 1.811 1.00 0.00 H new ATOM 0 HA MET A 12 -0.978 -3.343 3.585 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.083 -1.848 5.117 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.360 -0.792 3.920 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.534 -0.824 2.638 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.244 -1.787 3.918 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.929 -0.040 5.698 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.757 -1.365 5.889 1.00 0.00 H new ATOM 0 HE3 MET A 12 -4.614 0.100 6.889 1.00 0.00 H new ATOM 244 N LYS A 13 -3.896 -3.404 2.185 1.00 0.00 N ATOM 245 CA LYS A 13 -5.108 -4.242 1.946 1.00 0.00 C ATOM 246 C LYS A 13 -4.729 -5.468 1.118 1.00 0.00 C ATOM 247 O LYS A 13 -5.380 -5.787 0.142 1.00 0.00 O ATOM 248 CB LYS A 13 -6.031 -3.341 1.132 1.00 0.00 C ATOM 249 CG LYS A 13 -6.153 -2.001 1.833 1.00 0.00 C ATOM 250 CD LYS A 13 -6.517 -2.215 3.308 1.00 0.00 C ATOM 251 CE LYS A 13 -7.930 -2.776 3.411 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.765 -4.250 3.564 1.00 0.00 N ATOM 0 H LYS A 13 -3.829 -2.581 1.586 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.567 -4.594 2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.634 -3.205 0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.013 -3.803 1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.213 -1.454 1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.916 -1.394 1.346 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.808 -2.901 3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.449 -1.272 3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.460 -2.350 4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.513 -2.537 2.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.597 -4.644 4.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.671 -4.688 2.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.912 -4.447 4.125 1.00 0.00 H new ATOM 266 N TRP A 14 -3.649 -6.118 1.449 1.00 0.00 N ATOM 267 CA TRP A 14 -3.204 -7.258 0.630 1.00 0.00 C ATOM 268 C TRP A 14 -3.286 -8.602 1.343 1.00 0.00 C ATOM 269 O TRP A 14 -3.921 -8.768 2.365 1.00 0.00 O ATOM 270 CB TRP A 14 -1.753 -6.928 0.349 1.00 0.00 C ATOM 271 CG TRP A 14 -1.610 -6.600 -1.055 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.981 -5.472 -1.645 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.065 -7.446 -2.035 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.657 -5.569 -2.999 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.080 -6.806 -3.277 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.558 -8.714 -1.920 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.580 -7.447 -4.412 1.00 0.00 C ATOM 278 CZ3 TRP A 14 -0.058 -9.377 -3.029 1.00 0.00 C ATOM 279 CH2 TRP A 14 -0.063 -8.748 -4.287 1.00 0.00 C ATOM 0 H TRP A 14 -3.060 -5.902 2.254 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.836 -7.373 -0.250 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.431 -6.090 0.967 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.117 -7.776 0.605 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.451 -4.627 -1.163 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.820 -4.836 -3.689 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.548 -9.201 -0.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.590 -6.951 -5.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.336 -10.377 -2.927 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.328 -9.262 -5.152 1.00 0.00 H new ATOM 290 N LYS A 15 -2.620 -9.563 0.761 1.00 0.00 N ATOM 291 CA LYS A 15 -2.589 -10.941 1.309 1.00 0.00 C ATOM 292 C LYS A 15 -1.132 -11.399 1.447 1.00 0.00 C ATOM 293 O LYS A 15 -0.855 -12.562 1.670 1.00 0.00 O ATOM 294 CB LYS A 15 -3.321 -11.825 0.281 1.00 0.00 C ATOM 295 CG LYS A 15 -3.282 -11.190 -1.116 1.00 0.00 C ATOM 296 CD LYS A 15 -4.269 -10.018 -1.179 1.00 0.00 C ATOM 297 CE LYS A 15 -5.454 -10.385 -2.074 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.560 -9.270 -3.055 1.00 0.00 N ATOM 0 H LYS A 15 -2.082 -9.441 -0.097 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.060 -11.000 2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.858 -12.811 0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.356 -11.968 0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.274 -10.841 -1.339 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.537 -11.934 -1.871 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.621 -9.773 -0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.769 -9.131 -1.567 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.288 -11.338 -2.577 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.370 -10.487 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.353 -9.452 -3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.725 -8.377 -2.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.676 -9.201 -3.599 1.00 0.00 H new ATOM 312 N LYS A 16 -0.196 -10.489 1.297 1.00 0.00 N ATOM 313 CA LYS A 16 1.253 -10.853 1.397 1.00 0.00 C ATOM 314 C LYS A 16 1.509 -11.744 2.617 1.00 0.00 C ATOM 315 O LYS A 16 1.230 -11.301 3.719 1.00 0.00 O ATOM 316 CB LYS A 16 1.991 -9.524 1.549 1.00 0.00 C ATOM 317 CG LYS A 16 1.774 -8.647 0.304 1.00 0.00 C ATOM 318 CD LYS A 16 2.091 -9.425 -0.983 1.00 0.00 C ATOM 319 CE LYS A 16 3.475 -10.073 -0.876 1.00 0.00 C ATOM 320 NZ LYS A 16 3.658 -10.802 -2.162 1.00 0.00 N ATOM 321 OXT LYS A 16 1.982 -12.853 2.427 1.00 0.00 O ATOM 0 H LYS A 16 -0.377 -9.503 1.108 1.00 0.00 H new ATOM 0 HA LYS A 16 1.588 -11.413 0.524 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.634 -9.002 2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.056 -9.706 1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.742 -8.298 0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.408 -7.762 0.363 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.334 -10.191 -1.151 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.060 -8.753 -1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.253 -9.323 -0.733 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.528 -10.753 -0.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.585 -11.273 -2.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.907 -11.514 -2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.609 -10.128 -2.953 1.00 0.00 H new