USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=3 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.0436 X(o=0.044,f=-0.42) USER MOD Single : A 9 CYS SG : rot 82:sc= 0.352 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.236 F(o=-2.9,f=-0.24) USER MOD Single : A 16 LYS NZ :NH3+ -130:sc= -0.0946 (180deg=-1.18) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 1.307 -1.954 -2.444 1.00 1.01 N ATOM 18 CA LEU A 2 1.386 -3.305 -2.989 1.00 0.03 C ATOM 19 C LEU A 2 0.723 -3.379 -4.360 1.00 41.45 C ATOM 20 O LEU A 2 1.245 -4.009 -5.279 1.00 20.50 O ATOM 21 CB LEU A 2 0.723 -4.300 -2.035 1.00 33.20 C ATOM 22 CG LEU A 2 1.456 -5.627 -1.833 1.00 13.22 C ATOM 23 CD1 LEU A 2 1.717 -6.301 -3.170 1.00 62.45 C ATOM 24 CD2 LEU A 2 2.760 -5.406 -1.081 1.00 21.13 C ATOM 0 HA LEU A 2 2.439 -3.564 -3.101 1.00 0.03 H new ATOM 0 HB2 LEU A 2 0.608 -3.820 -1.063 1.00 33.20 H new ATOM 0 HB3 LEU A 2 -0.280 -4.514 -2.405 1.00 33.20 H new ATOM 0 HG LEU A 2 0.823 -6.283 -1.236 1.00 13.22 H new ATOM 0 HD11 LEU A 2 2.239 -7.244 -3.006 1.00 62.45 H new ATOM 0 HD12 LEU A 2 0.769 -6.494 -3.672 1.00 62.45 H new ATOM 0 HD13 LEU A 2 2.331 -5.650 -3.792 1.00 62.45 H new ATOM 0 HD21 LEU A 2 3.268 -6.361 -0.946 1.00 21.13 H new ATOM 0 HD22 LEU A 2 3.399 -4.732 -1.651 1.00 21.13 H new ATOM 0 HD23 LEU A 2 2.548 -4.967 -0.106 1.00 21.13 H new ATOM 36 N GLU A 3 -0.428 -2.727 -4.491 1.00 75.53 N ATOM 37 CA GLU A 3 -1.161 -2.719 -5.752 1.00 13.41 C ATOM 38 C GLU A 3 -0.283 -2.202 -6.888 1.00 14.41 C ATOM 39 O GLU A 3 -0.517 -2.507 -8.057 1.00 72.15 O ATOM 40 CB GLU A 3 -2.418 -1.855 -5.631 1.00 15.14 C ATOM 41 CG GLU A 3 -3.706 -2.612 -5.908 1.00 52.03 C ATOM 42 CD GLU A 3 -4.820 -1.708 -6.399 1.00 52.13 C ATOM 43 OE1 GLU A 3 -4.864 -0.535 -5.974 1.00 41.31 O ATOM 44 OE2 GLU A 3 -5.648 -2.174 -7.209 1.00 74.45 O ATOM 0 H GLU A 3 -0.873 -2.198 -3.741 1.00 75.53 H new ATOM 0 HA GLU A 3 -1.454 -3.744 -5.979 1.00 13.41 H new ATOM 0 HB2 GLU A 3 -2.463 -1.433 -4.627 1.00 15.14 H new ATOM 0 HB3 GLU A 3 -2.342 -1.018 -6.325 1.00 15.14 H new ATOM 0 HG2 GLU A 3 -3.516 -3.385 -6.653 1.00 52.03 H new ATOM 0 HG3 GLU A 3 -4.028 -3.118 -4.998 1.00 52.03 H new ATOM 51 N LYS A 4 0.728 -1.416 -6.535 1.00 42.42 N ATOM 52 CA LYS A 4 1.643 -0.855 -7.523 1.00 31.32 C ATOM 53 C LYS A 4 2.687 -1.885 -7.943 1.00 4.43 C ATOM 54 O LYS A 4 3.131 -1.899 -9.091 1.00 3.03 O ATOM 55 CB LYS A 4 2.335 0.388 -6.960 1.00 14.41 C ATOM 56 CG LYS A 4 1.382 1.535 -6.669 1.00 51.01 C ATOM 57 CD LYS A 4 1.127 2.376 -7.908 1.00 43.44 C ATOM 58 CE LYS A 4 0.808 3.819 -7.547 1.00 33.11 C ATOM 59 NZ LYS A 4 0.203 4.556 -8.690 1.00 51.44 N ATOM 0 H LYS A 4 0.935 -1.153 -5.572 1.00 42.42 H new ATOM 0 HA LYS A 4 1.062 -0.573 -8.401 1.00 31.32 H new ATOM 0 HB2 LYS A 4 2.857 0.119 -6.042 1.00 14.41 H new ATOM 0 HB3 LYS A 4 3.091 0.726 -7.669 1.00 14.41 H new ATOM 0 HG2 LYS A 4 0.437 1.139 -6.296 1.00 51.01 H new ATOM 0 HG3 LYS A 4 1.797 2.163 -5.881 1.00 51.01 H new ATOM 0 HD2 LYS A 4 2.004 2.347 -8.555 1.00 43.44 H new ATOM 0 HD3 LYS A 4 0.299 1.950 -8.474 1.00 43.44 H new ATOM 0 HE2 LYS A 4 0.123 3.838 -6.699 1.00 33.11 H new ATOM 0 HE3 LYS A 4 1.721 4.325 -7.231 1.00 33.11 H new ATOM 0 HZ1 LYS A 4 0.000 5.535 -8.404 1.00 51.44 H new ATOM 0 HZ2 LYS A 4 0.867 4.560 -9.491 1.00 51.44 H new ATOM 0 HZ3 LYS A 4 -0.681 4.089 -8.975 1.00 51.44 H new ATOM 73 N TRP A 5 3.074 -2.744 -7.007 1.00 12.23 N ATOM 74 CA TRP A 5 4.065 -3.778 -7.281 1.00 43.21 C ATOM 75 C TRP A 5 3.427 -4.972 -7.982 1.00 51.21 C ATOM 76 O TRP A 5 4.085 -5.680 -8.744 1.00 72.15 O ATOM 77 CB TRP A 5 4.733 -4.231 -5.982 1.00 11.34 C ATOM 78 CG TRP A 5 5.162 -3.092 -5.106 1.00 71.32 C ATOM 79 CD1 TRP A 5 4.935 -2.958 -3.766 1.00 73.22 C ATOM 80 CD2 TRP A 5 5.890 -1.928 -5.510 1.00 44.12 C ATOM 81 NE1 TRP A 5 5.478 -1.780 -3.313 1.00 20.31 N ATOM 82 CE2 TRP A 5 6.071 -1.130 -4.363 1.00 33.50 C ATOM 83 CE3 TRP A 5 6.410 -1.482 -6.729 1.00 34.15 C ATOM 84 CZ2 TRP A 5 6.747 0.086 -4.401 1.00 53.13 C ATOM 85 CZ3 TRP A 5 7.080 -0.274 -6.765 1.00 20.31 C ATOM 86 CH2 TRP A 5 7.245 0.498 -5.607 1.00 55.25 C ATOM 0 H TRP A 5 2.717 -2.745 -6.052 1.00 12.23 H new ATOM 0 HA TRP A 5 4.821 -3.354 -7.942 1.00 43.21 H new ATOM 0 HB2 TRP A 5 4.041 -4.865 -5.428 1.00 11.34 H new ATOM 0 HB3 TRP A 5 5.603 -4.842 -6.223 1.00 11.34 H new ATOM 0 HD1 TRP A 5 4.406 -3.673 -3.153 1.00 73.22 H new ATOM 0 HE1 TRP A 5 5.445 -1.444 -2.351 1.00 20.31 H new ATOM 0 HE3 TRP A 5 6.290 -2.071 -7.626 1.00 34.15 H new ATOM 0 HZ2 TRP A 5 6.874 0.683 -3.510 1.00 53.13 H new ATOM 0 HZ3 TRP A 5 7.483 0.081 -7.702 1.00 20.31 H new ATOM 0 HH2 TRP A 5 7.776 1.437 -5.668 1.00 55.25 H new ATOM 97 N ARG A 6 2.142 -5.189 -7.720 1.00 24.44 N ATOM 98 CA ARG A 6 1.416 -6.299 -8.325 1.00 41.13 C ATOM 99 C ARG A 6 0.951 -5.940 -9.734 1.00 11.04 C ATOM 100 O ARG A 6 0.657 -6.818 -10.543 1.00 61.24 O ATOM 101 CB ARG A 6 0.213 -6.681 -7.461 1.00 60.12 C ATOM 102 CG ARG A 6 -0.086 -8.171 -7.458 1.00 71.44 C ATOM 103 CD ARG A 6 -1.384 -8.478 -6.727 1.00 43.21 C ATOM 104 NE ARG A 6 -1.275 -8.230 -5.292 1.00 22.51 N ATOM 105 CZ ARG A 6 -0.662 -9.054 -4.449 1.00 34.24 C ATOM 106 NH1 ARG A 6 -0.107 -10.172 -4.895 1.00 24.22 N ATOM 107 NH2 ARG A 6 -0.605 -8.760 -3.156 1.00 43.11 N ATOM 0 H ARG A 6 1.583 -4.611 -7.093 1.00 24.44 H new ATOM 0 HA ARG A 6 2.093 -7.151 -8.390 1.00 41.13 H new ATOM 0 HB2 ARG A 6 0.393 -6.353 -6.437 1.00 60.12 H new ATOM 0 HB3 ARG A 6 -0.665 -6.143 -7.818 1.00 60.12 H new ATOM 0 HG2 ARG A 6 -0.151 -8.532 -8.484 1.00 71.44 H new ATOM 0 HG3 ARG A 6 0.736 -8.707 -6.983 1.00 71.44 H new ATOM 0 HD2 ARG A 6 -2.186 -7.867 -7.141 1.00 43.21 H new ATOM 0 HD3 ARG A 6 -1.657 -9.520 -6.895 1.00 43.21 H new ATOM 0 HE ARG A 6 -1.692 -7.378 -4.917 1.00 22.51 H new ATOM 0 HH11 ARG A 6 -0.150 -10.402 -5.888 1.00 24.22 H new ATOM 0 HH12 ARG A 6 0.363 -10.803 -4.245 1.00 24.22 H new ATOM 0 HH21 ARG A 6 -1.032 -7.901 -2.809 1.00 43.11 H new ATOM 0 HH22 ARG A 6 -0.134 -9.393 -2.509 1.00 43.11 H new ATOM 121 N ASN A 7 0.886 -4.643 -10.017 1.00 62.23 N ATOM 122 CA ASN A 7 0.456 -4.168 -11.327 1.00 53.02 C ATOM 123 C ASN A 7 1.655 -3.917 -12.236 1.00 1.10 C ATOM 124 O ASN A 7 1.541 -3.967 -13.461 1.00 71.44 O ATOM 125 CB ASN A 7 -0.366 -2.886 -11.183 1.00 12.43 C ATOM 126 CG ASN A 7 -1.851 -3.163 -11.049 1.00 52.52 C ATOM 127 OD1 ASN A 7 -2.418 -3.950 -11.808 1.00 2.44 O ATOM 128 ND2 ASN A 7 -2.489 -2.515 -10.081 1.00 51.44 N ATOM 0 H ASN A 7 1.125 -3.903 -9.357 1.00 62.23 H new ATOM 0 HA ASN A 7 -0.165 -4.941 -11.780 1.00 53.02 H new ATOM 0 HB2 ASN A 7 -0.022 -2.333 -10.309 1.00 12.43 H new ATOM 0 HB3 ASN A 7 -0.195 -2.249 -12.051 1.00 12.43 H new ATOM 0 HD21 ASN A 7 -3.489 -2.660 -9.943 1.00 51.44 H new ATOM 0 HD22 ASN A 7 -1.979 -1.872 -9.475 1.00 51.44 H new ATOM 135 N LEU A 8 2.805 -3.647 -11.628 1.00 12.32 N ATOM 136 CA LEU A 8 4.027 -3.388 -12.381 1.00 72.34 C ATOM 137 C LEU A 8 4.587 -4.679 -12.970 1.00 74.15 C ATOM 138 O LEU A 8 5.069 -4.698 -14.104 1.00 12.04 O ATOM 139 CB LEU A 8 5.074 -2.728 -11.482 1.00 71.44 C ATOM 140 CG LEU A 8 5.041 -1.201 -11.423 1.00 15.13 C ATOM 141 CD1 LEU A 8 5.872 -0.694 -10.255 1.00 1.03 C ATOM 142 CD2 LEU A 8 5.537 -0.605 -12.732 1.00 3.02 C ATOM 0 H LEU A 8 2.917 -3.602 -10.615 1.00 12.32 H new ATOM 0 HA LEU A 8 3.783 -2.712 -13.200 1.00 72.34 H new ATOM 0 HB2 LEU A 8 4.950 -3.113 -10.470 1.00 71.44 H new ATOM 0 HB3 LEU A 8 6.062 -3.037 -11.822 1.00 71.44 H new ATOM 0 HG LEU A 8 4.009 -0.885 -11.272 1.00 15.13 H new ATOM 0 HD11 LEU A 8 5.837 0.395 -10.229 1.00 1.03 H new ATOM 0 HD12 LEU A 8 5.471 -1.092 -9.323 1.00 1.03 H new ATOM 0 HD13 LEU A 8 6.905 -1.021 -10.374 1.00 1.03 H new ATOM 0 HD21 LEU A 8 5.506 0.483 -12.671 1.00 3.02 H new ATOM 0 HD22 LEU A 8 6.561 -0.929 -12.914 1.00 3.02 H new ATOM 0 HD23 LEU A 8 4.899 -0.941 -13.550 1.00 3.02 H new ATOM 154 N CYS A 9 4.517 -5.756 -12.195 1.00 43.44 N ATOM 155 CA CYS A 9 5.016 -7.052 -12.641 1.00 0.00 C ATOM 156 C CYS A 9 4.385 -7.449 -13.972 1.00 3.12 C ATOM 157 O CYS A 9 4.976 -8.193 -14.753 1.00 23.20 O ATOM 158 CB CYS A 9 4.728 -8.122 -11.587 1.00 22.10 C ATOM 159 SG CYS A 9 5.836 -8.068 -10.159 1.00 31.50 S ATOM 0 H CYS A 9 4.120 -5.757 -11.255 1.00 43.44 H new ATOM 0 HA CYS A 9 6.094 -6.970 -12.781 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.701 -8.009 -11.241 1.00 22.10 H new ATOM 0 HB3 CYS A 9 4.801 -9.105 -12.053 1.00 22.10 H new ATOM 0 HG CYS A 9 5.422 -7.163 -9.323 1.00 31.50 H new ATOM 165 N GLY A 10 3.179 -6.948 -14.222 1.00 45.34 N ATOM 166 CA GLY A 10 2.488 -7.263 -15.459 1.00 15.44 C ATOM 167 C GLY A 10 3.226 -6.756 -16.682 1.00 14.54 C ATOM 168 O GLY A 10 2.932 -7.162 -17.806 1.00 11.11 O ATOM 0 H GLY A 10 2.669 -6.330 -13.591 1.00 45.34 H new ATOM 0 HA2 GLY A 10 2.362 -8.343 -15.536 1.00 15.44 H new ATOM 0 HA3 GLY A 10 1.489 -6.827 -15.435 1.00 15.44 H new ATOM 172 N VAL A 11 4.187 -5.863 -16.463 1.00 75.33 N ATOM 173 CA VAL A 11 4.969 -5.299 -17.557 1.00 33.22 C ATOM 174 C VAL A 11 6.460 -5.531 -17.343 1.00 21.45 C ATOM 175 O VAL A 11 7.205 -5.771 -18.293 1.00 1.11 O ATOM 176 CB VAL A 11 4.712 -3.788 -17.709 1.00 62.11 C ATOM 177 CG1 VAL A 11 5.600 -3.203 -18.797 1.00 14.30 C ATOM 178 CG2 VAL A 11 3.244 -3.525 -18.008 1.00 1.20 C ATOM 0 H VAL A 11 4.442 -5.515 -15.539 1.00 75.33 H new ATOM 0 HA VAL A 11 4.653 -5.807 -18.468 1.00 33.22 H new ATOM 0 HB VAL A 11 4.960 -3.298 -16.768 1.00 62.11 H new ATOM 0 HG11 VAL A 11 5.405 -2.135 -18.891 1.00 14.30 H new ATOM 0 HG12 VAL A 11 6.647 -3.359 -18.536 1.00 14.30 H new ATOM 0 HG13 VAL A 11 5.386 -3.695 -19.746 1.00 14.30 H new ATOM 0 HG21 VAL A 11 3.080 -2.452 -18.112 1.00 1.20 H new ATOM 0 HG22 VAL A 11 2.966 -4.026 -18.935 1.00 1.20 H new ATOM 0 HG23 VAL A 11 2.632 -3.908 -17.191 1.00 1.20 H new ATOM 188 N VAL A 12 6.890 -5.459 -16.087 1.00 23.32 N ATOM 189 CA VAL A 12 8.293 -5.663 -15.746 1.00 63.24 C ATOM 190 C VAL A 12 8.662 -7.142 -15.798 1.00 0.40 C ATOM 191 O VAL A 12 9.829 -7.497 -15.967 1.00 13.35 O ATOM 192 CB VAL A 12 8.616 -5.113 -14.344 1.00 63.44 C ATOM 193 CG1 VAL A 12 10.107 -5.218 -14.060 1.00 11.00 C ATOM 194 CG2 VAL A 12 8.140 -3.675 -14.214 1.00 11.40 C ATOM 0 H VAL A 12 6.287 -5.261 -15.289 1.00 23.32 H new ATOM 0 HA VAL A 12 8.881 -5.119 -16.485 1.00 63.24 H new ATOM 0 HB VAL A 12 8.087 -5.715 -13.605 1.00 63.44 H new ATOM 0 HG11 VAL A 12 10.316 -4.825 -13.065 1.00 11.00 H new ATOM 0 HG12 VAL A 12 10.414 -6.263 -14.109 1.00 11.00 H new ATOM 0 HG13 VAL A 12 10.660 -4.642 -14.802 1.00 11.00 H new ATOM 0 HG21 VAL A 12 8.376 -3.302 -13.217 1.00 11.40 H new ATOM 0 HG22 VAL A 12 8.640 -3.057 -14.960 1.00 11.40 H new ATOM 0 HG23 VAL A 12 7.062 -3.633 -14.371 1.00 11.40 H new ATOM 204 N LYS A 13 7.659 -8.001 -15.652 1.00 63.11 N ATOM 205 CA LYS A 13 7.876 -9.443 -15.684 1.00 11.34 C ATOM 206 C LYS A 13 7.081 -10.088 -16.814 1.00 52.22 C ATOM 207 O LYS A 13 6.712 -11.259 -16.737 1.00 4.14 O ATOM 208 CB LYS A 13 7.478 -10.068 -14.345 1.00 22.33 C ATOM 209 CG LYS A 13 8.118 -9.393 -13.144 1.00 21.10 C ATOM 210 CD LYS A 13 9.595 -9.735 -13.033 1.00 55.23 C ATOM 211 CE LYS A 13 10.127 -9.459 -11.635 1.00 61.44 C ATOM 212 NZ LYS A 13 10.305 -8.002 -11.387 1.00 11.02 N ATOM 0 H LYS A 13 6.688 -7.724 -15.510 1.00 63.11 H new ATOM 0 HA LYS A 13 8.936 -9.622 -15.862 1.00 11.34 H new ATOM 0 HB2 LYS A 13 6.394 -10.024 -14.241 1.00 22.33 H new ATOM 0 HB3 LYS A 13 7.755 -11.122 -14.349 1.00 22.33 H new ATOM 0 HG2 LYS A 13 7.999 -8.313 -13.226 1.00 21.10 H new ATOM 0 HG3 LYS A 13 7.603 -9.702 -12.234 1.00 21.10 H new ATOM 0 HD2 LYS A 13 9.746 -10.786 -13.280 1.00 55.23 H new ATOM 0 HD3 LYS A 13 10.160 -9.152 -13.760 1.00 55.23 H new ATOM 0 HE2 LYS A 13 9.439 -9.872 -10.897 1.00 61.44 H new ATOM 0 HE3 LYS A 13 11.081 -9.969 -11.502 1.00 61.44 H new ATOM 0 HZ1 LYS A 13 10.669 -7.856 -10.424 1.00 11.02 H new ATOM 0 HZ2 LYS A 13 10.981 -7.613 -12.075 1.00 11.02 H new ATOM 0 HZ3 LYS A 13 9.390 -7.518 -11.488 1.00 11.02 H new ATOM 226 N ASN A 14 6.821 -9.316 -17.864 1.00 42.35 N ATOM 227 CA ASN A 14 6.071 -9.813 -19.012 1.00 14.03 C ATOM 228 C ASN A 14 6.870 -9.644 -20.300 1.00 4.21 C ATOM 229 O ASN A 14 6.513 -8.866 -21.184 1.00 55.34 O ATOM 230 CB ASN A 14 4.733 -9.080 -19.129 1.00 13.22 C ATOM 231 CG ASN A 14 3.745 -9.816 -20.013 1.00 63.42 C ATOM 232 OD1 ASN A 14 3.894 -9.660 -21.324 1.00 13.32 O flip ATOM 233 ND2 ASN A 14 2.860 -10.518 -19.524 1.00 31.14 N flip ATOM 0 H ASN A 14 7.119 -8.344 -17.944 1.00 42.35 H new ATOM 0 HA ASN A 14 5.884 -10.876 -18.859 1.00 14.03 H new ATOM 0 HB2 ASN A 14 4.303 -8.954 -18.135 1.00 13.22 H new ATOM 0 HB3 ASN A 14 4.903 -8.082 -19.532 1.00 13.22 H new ATOM 0 HD21 ASN A 14 2.783 -10.609 -18.511 1.00 31.14 H new ATOM 0 HD22 ASN A 14 2.204 -11.009 -20.132 1.00 31.14 H new ATOM 240 N PRO A 15 7.980 -10.390 -20.410 1.00 14.21 N ATOM 241 CA PRO A 15 8.853 -10.341 -21.586 1.00 72.24 C ATOM 242 C PRO A 15 8.199 -10.956 -22.819 1.00 41.13 C ATOM 243 O PRO A 15 8.676 -10.780 -23.941 1.00 13.32 O ATOM 244 CB PRO A 15 10.070 -11.166 -21.159 1.00 53.42 C ATOM 245 CG PRO A 15 9.552 -12.091 -20.113 1.00 72.42 C ATOM 246 CD PRO A 15 8.467 -11.339 -19.395 1.00 15.45 C ATOM 0 HA PRO A 15 9.094 -9.317 -21.872 1.00 72.24 H new ATOM 0 HB2 PRO A 15 10.491 -11.716 -22.001 1.00 53.42 H new ATOM 0 HB3 PRO A 15 10.863 -10.529 -20.767 1.00 53.42 H new ATOM 0 HG2 PRO A 15 9.163 -13.006 -20.560 1.00 72.42 H new ATOM 0 HG3 PRO A 15 10.345 -12.384 -19.425 1.00 72.42 H new ATOM 0 HD2 PRO A 15 7.674 -12.005 -19.055 1.00 15.45 H new ATOM 0 HD3 PRO A 15 8.850 -10.824 -18.514 1.00 15.45 H new ATOM 254 N LYS A 16 7.104 -11.678 -22.605 1.00 4.11 N ATOM 255 CA LYS A 16 6.383 -12.318 -23.699 1.00 1.14 C ATOM 256 C LYS A 16 5.771 -11.276 -24.630 1.00 21.41 C ATOM 257 O LYS A 16 5.675 -11.491 -25.838 1.00 42.34 O ATOM 258 CB LYS A 16 5.286 -13.232 -23.148 1.00 4.05 C ATOM 259 CG LYS A 16 4.305 -12.521 -22.232 1.00 52.12 C ATOM 260 CD LYS A 16 3.320 -13.494 -21.607 1.00 20.43 C ATOM 261 CE LYS A 16 3.875 -14.104 -20.328 1.00 53.03 C ATOM 262 NZ LYS A 16 4.652 -15.345 -20.598 1.00 4.04 N ATOM 0 H LYS A 16 6.696 -11.835 -21.683 1.00 4.11 H new ATOM 0 HA LYS A 16 7.094 -12.916 -24.269 1.00 1.14 H new ATOM 0 HB2 LYS A 16 4.738 -13.672 -23.982 1.00 4.05 H new ATOM 0 HB3 LYS A 16 5.750 -14.054 -22.602 1.00 4.05 H new ATOM 0 HG2 LYS A 16 4.852 -12.000 -21.446 1.00 52.12 H new ATOM 0 HG3 LYS A 16 3.761 -11.764 -22.797 1.00 52.12 H new ATOM 0 HD2 LYS A 16 2.385 -12.978 -21.389 1.00 20.43 H new ATOM 0 HD3 LYS A 16 3.088 -14.286 -22.319 1.00 20.43 H new ATOM 0 HE2 LYS A 16 4.514 -13.377 -19.826 1.00 53.03 H new ATOM 0 HE3 LYS A 16 3.054 -14.330 -19.647 1.00 53.03 H new ATOM 0 HZ1 LYS A 16 4.323 -16.104 -19.968 1.00 4.04 H new ATOM 0 HZ2 LYS A 16 4.514 -15.632 -21.588 1.00 4.04 H new ATOM 0 HZ3 LYS A 16 5.662 -15.166 -20.427 1.00 4.04 H new ATOM 276 N ARG A 17 5.360 -10.148 -24.060 1.00 31.41 N ATOM 277 CA ARG A 17 4.758 -9.074 -24.840 1.00 13.23 C ATOM 278 C ARG A 17 5.596 -7.802 -24.750 1.00 53.24 C ATOM 279 O ARG A 17 5.593 -6.979 -25.667 1.00 22.44 O ATOM 280 CB ARG A 17 3.335 -8.796 -24.351 1.00 1.53 C ATOM 281 CG ARG A 17 2.447 -10.029 -24.326 1.00 4.01 C ATOM 282 CD ARG A 17 1.390 -9.977 -25.418 1.00 3.42 C ATOM 283 NE ARG A 17 0.465 -11.104 -25.338 1.00 52.52 N ATOM 284 CZ ARG A 17 -0.564 -11.152 -24.499 1.00 53.55 C ATOM 285 NH1 ARG A 17 -0.798 -10.141 -23.674 1.00 33.14 N ATOM 286 NH2 ARG A 17 -1.362 -12.212 -24.486 1.00 40.23 N ATOM 0 H ARG A 17 5.433 -9.954 -23.061 1.00 31.41 H new ATOM 0 HA ARG A 17 4.721 -9.392 -25.882 1.00 13.23 H new ATOM 0 HB2 ARG A 17 3.381 -8.372 -23.348 1.00 1.53 H new ATOM 0 HB3 ARG A 17 2.879 -8.044 -24.995 1.00 1.53 H new ATOM 0 HG2 ARG A 17 3.059 -10.922 -24.453 1.00 4.01 H new ATOM 0 HG3 ARG A 17 1.963 -10.110 -23.353 1.00 4.01 H new ATOM 0 HD2 ARG A 17 0.832 -9.044 -25.339 1.00 3.42 H new ATOM 0 HD3 ARG A 17 1.876 -9.976 -26.394 1.00 3.42 H new ATOM 0 HE ARG A 17 0.617 -11.898 -25.960 1.00 52.52 H new ATOM 0 HH11 ARG A 17 -0.187 -9.324 -23.683 1.00 33.14 H new ATOM 0 HH12 ARG A 17 -1.589 -10.180 -23.031 1.00 33.14 H new ATOM 0 HH21 ARG A 17 -1.186 -12.991 -25.120 1.00 40.23 H new ATOM 0 HH22 ARG A 17 -2.152 -12.248 -23.841 1.00 40.23 H new ATOM 300 N ARG A 18 6.311 -7.647 -23.641 1.00 32.11 N ATOM 301 CA ARG A 18 7.152 -6.475 -23.431 1.00 52.22 C ATOM 302 C ARG A 18 8.519 -6.663 -24.082 1.00 60.12 C ATOM 303 O ARG A 18 9.013 -7.785 -24.200 1.00 2.45 O ATOM 304 CB ARG A 18 7.320 -6.203 -21.935 1.00 45.23 C ATOM 305 CG ARG A 18 7.616 -4.748 -21.610 1.00 41.35 C ATOM 306 CD ARG A 18 6.406 -3.863 -21.866 1.00 12.05 C ATOM 307 NE ARG A 18 6.675 -2.463 -21.550 1.00 43.32 N ATOM 308 CZ ARG A 18 5.966 -1.450 -22.037 1.00 23.22 C ATOM 309 NH1 ARG A 18 4.950 -1.682 -22.856 1.00 42.44 N ATOM 310 NH2 ARG A 18 6.273 -0.203 -21.703 1.00 40.02 N ATOM 0 H ARG A 18 6.325 -8.319 -22.874 1.00 32.11 H new ATOM 0 HA ARG A 18 6.662 -5.619 -23.896 1.00 52.22 H new ATOM 0 HB2 ARG A 18 6.411 -6.505 -21.415 1.00 45.23 H new ATOM 0 HB3 ARG A 18 8.129 -6.824 -21.550 1.00 45.23 H new ATOM 0 HG2 ARG A 18 7.917 -4.661 -20.566 1.00 41.35 H new ATOM 0 HG3 ARG A 18 8.455 -4.403 -22.214 1.00 41.35 H new ATOM 0 HD2 ARG A 18 6.109 -3.948 -22.911 1.00 12.05 H new ATOM 0 HD3 ARG A 18 5.566 -4.215 -21.267 1.00 12.05 H new ATOM 0 HE ARG A 18 7.449 -2.251 -20.921 1.00 43.32 H new ATOM 0 HH11 ARG A 18 4.711 -2.640 -23.114 1.00 42.44 H new ATOM 0 HH12 ARG A 18 4.407 -0.903 -23.229 1.00 42.44 H new ATOM 0 HH21 ARG A 18 7.054 -0.021 -21.072 1.00 40.02 H new ATOM 0 HH22 ARG A 18 5.728 0.574 -22.077 1.00 40.02 H new