USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=5 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+ -177:sc= 0 (180deg=-0.00579) USER MOD Single : A 7 ASN : amide:sc= 0.394 X(o=0.39,f=-0.028) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= -0.0724 (180deg=-0.419) USER MOD Single : A 14 ASN :FLIP amide:sc= 0.0163 F(o=-2.9,f=0.016) USER MOD Single : A 16 LYS NZ :NH3+ -123:sc= -0.111 (180deg=-1.43!) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -1.635 -2.053 -2.221 1.00 70.33 N ATOM 18 CA LEU A 2 -1.318 -3.405 -2.668 1.00 73.41 C ATOM 19 C LEU A 2 -1.400 -3.510 -4.188 1.00 4.14 C ATOM 20 O LEU A 2 -0.522 -4.089 -4.827 1.00 32.11 O ATOM 21 CB LEU A 2 -2.272 -4.413 -2.024 1.00 74.05 C ATOM 22 CG LEU A 2 -1.749 -5.844 -1.893 1.00 40.23 C ATOM 23 CD1 LEU A 2 -1.513 -6.454 -3.266 1.00 43.33 C ATOM 24 CD2 LEU A 2 -0.470 -5.871 -1.069 1.00 13.44 C ATOM 0 HA LEU A 2 -0.297 -3.632 -2.361 1.00 73.41 H new ATOM 0 HB2 LEU A 2 -2.534 -4.051 -1.030 1.00 74.05 H new ATOM 0 HB3 LEU A 2 -3.192 -4.436 -2.608 1.00 74.05 H new ATOM 0 HG LEU A 2 -2.502 -6.440 -1.378 1.00 40.23 H new ATOM 0 HD11 LEU A 2 -1.141 -7.472 -3.153 1.00 43.33 H new ATOM 0 HD12 LEU A 2 -2.450 -6.470 -3.823 1.00 43.33 H new ATOM 0 HD13 LEU A 2 -0.779 -5.858 -3.808 1.00 43.33 H new ATOM 0 HD21 LEU A 2 -0.112 -6.897 -0.986 1.00 13.44 H new ATOM 0 HD22 LEU A 2 0.290 -5.260 -1.556 1.00 13.44 H new ATOM 0 HD23 LEU A 2 -0.670 -5.475 -0.073 1.00 13.44 H new ATOM 36 N GLU A 3 -2.458 -2.943 -4.759 1.00 21.21 N ATOM 37 CA GLU A 3 -2.652 -2.972 -6.204 1.00 30.12 C ATOM 38 C GLU A 3 -1.441 -2.391 -6.927 1.00 65.13 C ATOM 39 O GLU A 3 -1.136 -2.773 -8.057 1.00 45.14 O ATOM 40 CB GLU A 3 -3.911 -2.192 -6.587 1.00 52.12 C ATOM 41 CG GLU A 3 -3.729 -0.684 -6.545 1.00 14.11 C ATOM 42 CD GLU A 3 -4.989 0.044 -6.118 1.00 73.11 C ATOM 43 OE1 GLU A 3 -5.681 -0.452 -5.205 1.00 31.04 O ATOM 44 OE2 GLU A 3 -5.283 1.110 -6.698 1.00 51.23 O ATOM 0 H GLU A 3 -3.193 -2.459 -4.244 1.00 21.21 H new ATOM 0 HA GLU A 3 -2.771 -4.012 -6.508 1.00 30.12 H new ATOM 0 HB2 GLU A 3 -4.218 -2.485 -7.591 1.00 52.12 H new ATOM 0 HB3 GLU A 3 -4.720 -2.471 -5.912 1.00 52.12 H new ATOM 0 HG2 GLU A 3 -2.921 -0.438 -5.856 1.00 14.11 H new ATOM 0 HG3 GLU A 3 -3.426 -0.331 -7.531 1.00 14.11 H new ATOM 51 N LYS A 4 -0.753 -1.465 -6.268 1.00 13.32 N ATOM 52 CA LYS A 4 0.425 -0.830 -6.845 1.00 45.04 C ATOM 53 C LYS A 4 1.599 -1.803 -6.895 1.00 33.55 C ATOM 54 O LYS A 4 2.499 -1.664 -7.722 1.00 51.25 O ATOM 55 CB LYS A 4 0.811 0.410 -6.035 1.00 62.32 C ATOM 56 CG LYS A 4 -0.135 1.582 -6.229 1.00 62.04 C ATOM 57 CD LYS A 4 0.195 2.362 -7.491 1.00 62.42 C ATOM 58 CE LYS A 4 -0.248 3.812 -7.382 1.00 13.40 C ATOM 59 NZ LYS A 4 -1.726 3.932 -7.246 1.00 34.24 N ATOM 0 H LYS A 4 -0.992 -1.137 -5.332 1.00 13.32 H new ATOM 0 HA LYS A 4 0.181 -0.529 -7.864 1.00 45.04 H new ATOM 0 HB2 LYS A 4 0.840 0.148 -4.977 1.00 62.32 H new ATOM 0 HB3 LYS A 4 1.819 0.717 -6.315 1.00 62.32 H new ATOM 0 HG2 LYS A 4 -1.161 1.218 -6.283 1.00 62.04 H new ATOM 0 HG3 LYS A 4 -0.077 2.244 -5.365 1.00 62.04 H new ATOM 0 HD2 LYS A 4 1.269 2.321 -7.675 1.00 62.42 H new ATOM 0 HD3 LYS A 4 -0.293 1.895 -8.347 1.00 62.42 H new ATOM 0 HE2 LYS A 4 0.235 4.275 -6.522 1.00 13.40 H new ATOM 0 HE3 LYS A 4 0.081 4.360 -8.265 1.00 13.40 H new ATOM 0 HZ1 LYS A 4 -1.992 4.937 -7.226 1.00 34.24 H new ATOM 0 HZ2 LYS A 4 -2.188 3.468 -8.054 1.00 34.24 H new ATOM 0 HZ3 LYS A 4 -2.032 3.475 -6.363 1.00 34.24 H new ATOM 73 N TRP A 5 1.581 -2.789 -6.004 1.00 70.05 N ATOM 74 CA TRP A 5 2.643 -3.787 -5.948 1.00 45.30 C ATOM 75 C TRP A 5 2.341 -4.957 -6.878 1.00 3.15 C ATOM 76 O TRP A 5 3.253 -5.623 -7.368 1.00 31.42 O ATOM 77 CB TRP A 5 2.822 -4.291 -4.515 1.00 44.40 C ATOM 78 CG TRP A 5 2.991 -3.188 -3.514 1.00 41.33 C ATOM 79 CD1 TRP A 5 2.337 -3.055 -2.323 1.00 22.13 C ATOM 80 CD2 TRP A 5 3.870 -2.062 -3.620 1.00 15.04 C ATOM 81 NE1 TRP A 5 2.756 -1.915 -1.681 1.00 3.41 N ATOM 82 CE2 TRP A 5 3.697 -1.288 -2.455 1.00 74.23 C ATOM 83 CE3 TRP A 5 4.787 -1.633 -4.583 1.00 33.41 C ATOM 84 CZ2 TRP A 5 4.406 -0.111 -2.232 1.00 23.44 C ATOM 85 CZ3 TRP A 5 5.490 -0.465 -4.360 1.00 20.14 C ATOM 86 CH2 TRP A 5 5.298 0.285 -3.191 1.00 75.44 C ATOM 0 H TRP A 5 0.843 -2.918 -5.311 1.00 70.05 H new ATOM 0 HA TRP A 5 3.569 -3.315 -6.278 1.00 45.30 H new ATOM 0 HB2 TRP A 5 1.957 -4.893 -4.239 1.00 44.40 H new ATOM 0 HB3 TRP A 5 3.692 -4.946 -4.474 1.00 44.40 H new ATOM 0 HD1 TRP A 5 1.599 -3.745 -1.942 1.00 22.13 H new ATOM 0 HE1 TRP A 5 2.421 -1.588 -0.775 1.00 3.41 H new ATOM 0 HE3 TRP A 5 4.943 -2.205 -5.486 1.00 33.41 H new ATOM 0 HZ2 TRP A 5 4.257 0.469 -1.333 1.00 23.44 H new ATOM 0 HZ3 TRP A 5 6.200 -0.124 -5.099 1.00 20.14 H new ATOM 0 HH2 TRP A 5 5.865 1.193 -3.045 1.00 75.44 H new ATOM 97 N ARG A 6 1.057 -5.201 -7.116 1.00 31.31 N ATOM 98 CA ARG A 6 0.635 -6.292 -7.986 1.00 65.43 C ATOM 99 C ARG A 6 0.634 -5.853 -9.447 1.00 54.54 C ATOM 100 O ARG A 6 0.661 -6.682 -10.355 1.00 44.05 O ATOM 101 CB ARG A 6 -0.758 -6.782 -7.588 1.00 52.41 C ATOM 102 CG ARG A 6 -1.002 -8.248 -7.904 1.00 32.31 C ATOM 103 CD ARG A 6 -2.350 -8.715 -7.377 1.00 11.21 C ATOM 104 NE ARG A 6 -3.459 -7.999 -8.001 1.00 15.43 N ATOM 105 CZ ARG A 6 -4.733 -8.346 -7.855 1.00 13.45 C ATOM 106 NH1 ARG A 6 -5.057 -9.393 -7.109 1.00 70.22 N ATOM 107 NH2 ARG A 6 -5.686 -7.644 -8.454 1.00 55.32 N ATOM 0 H ARG A 6 0.291 -4.658 -6.719 1.00 31.31 H new ATOM 0 HA ARG A 6 1.346 -7.110 -7.871 1.00 65.43 H new ATOM 0 HB2 ARG A 6 -0.899 -6.621 -6.519 1.00 52.41 H new ATOM 0 HB3 ARG A 6 -1.506 -6.179 -8.102 1.00 52.41 H new ATOM 0 HG2 ARG A 6 -0.959 -8.401 -8.982 1.00 32.31 H new ATOM 0 HG3 ARG A 6 -0.209 -8.853 -7.464 1.00 32.31 H new ATOM 0 HD2 ARG A 6 -2.460 -9.784 -7.560 1.00 11.21 H new ATOM 0 HD3 ARG A 6 -2.387 -8.571 -6.297 1.00 11.21 H new ATOM 0 HE ARG A 6 -3.244 -7.188 -8.581 1.00 15.43 H new ATOM 0 HH11 ARG A 6 -4.327 -9.934 -6.645 1.00 70.22 H new ATOM 0 HH12 ARG A 6 -6.036 -9.657 -6.999 1.00 70.22 H new ATOM 0 HH21 ARG A 6 -5.441 -6.837 -9.027 1.00 55.32 H new ATOM 0 HH22 ARG A 6 -6.664 -7.911 -8.341 1.00 55.32 H new ATOM 121 N ASN A 7 0.600 -4.542 -9.665 1.00 41.14 N ATOM 122 CA ASN A 7 0.594 -3.992 -11.016 1.00 55.31 C ATOM 123 C ASN A 7 2.008 -3.636 -11.466 1.00 35.53 C ATOM 124 O ASN A 7 2.281 -3.525 -12.662 1.00 21.34 O ATOM 125 CB ASN A 7 -0.300 -2.752 -11.080 1.00 15.34 C ATOM 126 CG ASN A 7 -1.740 -3.093 -11.411 1.00 73.40 C ATOM 127 OD1 ASN A 7 -2.031 -3.644 -12.473 1.00 64.01 O ATOM 128 ND2 ASN A 7 -2.650 -2.767 -10.501 1.00 13.13 N ATOM 0 H ASN A 7 0.576 -3.841 -8.924 1.00 41.14 H new ATOM 0 HA ASN A 7 0.199 -4.753 -11.689 1.00 55.31 H new ATOM 0 HB2 ASN A 7 -0.264 -2.232 -10.123 1.00 15.34 H new ATOM 0 HB3 ASN A 7 0.090 -2.065 -11.831 1.00 15.34 H new ATOM 0 HD21 ASN A 7 -3.635 -2.972 -10.668 1.00 13.13 H new ATOM 0 HD22 ASN A 7 -2.364 -2.311 -9.634 1.00 13.13 H new ATOM 135 N LEU A 8 2.903 -3.460 -10.500 1.00 75.11 N ATOM 136 CA LEU A 8 4.290 -3.118 -10.796 1.00 34.23 C ATOM 137 C LEU A 8 5.062 -4.343 -11.275 1.00 40.14 C ATOM 138 O LEU A 8 5.638 -4.338 -12.364 1.00 24.41 O ATOM 139 CB LEU A 8 4.965 -2.528 -9.557 1.00 21.04 C ATOM 140 CG LEU A 8 5.174 -1.013 -9.563 1.00 74.21 C ATOM 141 CD1 LEU A 8 3.870 -0.296 -9.879 1.00 61.44 C ATOM 142 CD2 LEU A 8 5.731 -0.546 -8.226 1.00 53.14 C ATOM 0 H LEU A 8 2.693 -3.548 -9.506 1.00 75.11 H new ATOM 0 HA LEU A 8 4.294 -2.375 -11.593 1.00 34.23 H new ATOM 0 HB2 LEU A 8 4.367 -2.789 -8.684 1.00 21.04 H new ATOM 0 HB3 LEU A 8 5.936 -3.008 -9.434 1.00 21.04 H new ATOM 0 HG LEU A 8 5.898 -0.768 -10.341 1.00 74.21 H new ATOM 0 HD11 LEU A 8 4.038 0.781 -9.879 1.00 61.44 H new ATOM 0 HD12 LEU A 8 3.512 -0.607 -10.860 1.00 61.44 H new ATOM 0 HD13 LEU A 8 3.125 -0.547 -9.124 1.00 61.44 H new ATOM 0 HD21 LEU A 8 5.873 0.534 -8.249 1.00 53.14 H new ATOM 0 HD22 LEU A 8 5.032 -0.803 -7.431 1.00 53.14 H new ATOM 0 HD23 LEU A 8 6.688 -1.034 -8.040 1.00 53.14 H new ATOM 154 N CYS A 9 5.068 -5.390 -10.458 1.00 14.32 N ATOM 155 CA CYS A 9 5.768 -6.623 -10.799 1.00 41.23 C ATOM 156 C CYS A 9 5.329 -7.137 -12.166 1.00 50.25 C ATOM 157 O CYS A 9 6.094 -7.797 -12.868 1.00 43.21 O ATOM 158 CB CYS A 9 5.514 -7.690 -9.734 1.00 33.11 C ATOM 159 SG CYS A 9 6.304 -7.349 -8.144 1.00 24.30 S ATOM 0 H CYS A 9 4.596 -5.410 -9.554 1.00 14.32 H new ATOM 0 HA CYS A 9 6.836 -6.406 -10.838 1.00 41.23 H new ATOM 0 HB2 CYS A 9 4.439 -7.786 -9.580 1.00 33.11 H new ATOM 0 HB3 CYS A 9 5.870 -8.651 -10.106 1.00 33.11 H new ATOM 0 HG CYS A 9 6.029 -8.306 -7.309 1.00 24.30 H new ATOM 165 N GLY A 10 4.090 -6.830 -12.538 1.00 74.42 N ATOM 166 CA GLY A 10 3.569 -7.271 -13.819 1.00 41.13 C ATOM 167 C GLY A 10 4.342 -6.694 -14.989 1.00 0.25 C ATOM 168 O GLY A 10 4.227 -7.174 -16.116 1.00 71.31 O ATOM 0 H GLY A 10 3.438 -6.284 -11.975 1.00 74.42 H new ATOM 0 HA2 GLY A 10 3.603 -8.359 -13.866 1.00 41.13 H new ATOM 0 HA3 GLY A 10 2.522 -6.981 -13.901 1.00 41.13 H new ATOM 172 N VAL A 11 5.132 -5.658 -14.721 1.00 34.42 N ATOM 173 CA VAL A 11 5.926 -5.014 -15.760 1.00 22.33 C ATOM 174 C VAL A 11 7.410 -5.042 -15.413 1.00 4.34 C ATOM 175 O VAL A 11 8.262 -5.187 -16.290 1.00 32.21 O ATOM 176 CB VAL A 11 5.488 -3.554 -15.977 1.00 51.22 C ATOM 177 CG1 VAL A 11 6.362 -2.884 -17.026 1.00 63.23 C ATOM 178 CG2 VAL A 11 4.021 -3.492 -16.375 1.00 40.22 C ATOM 0 H VAL A 11 5.239 -5.248 -13.793 1.00 34.42 H new ATOM 0 HA VAL A 11 5.760 -5.575 -16.679 1.00 22.33 H new ATOM 0 HB VAL A 11 5.610 -3.013 -15.038 1.00 51.22 H new ATOM 0 HG11 VAL A 11 6.037 -1.853 -17.166 1.00 63.23 H new ATOM 0 HG12 VAL A 11 7.401 -2.896 -16.696 1.00 63.23 H new ATOM 0 HG13 VAL A 11 6.275 -3.423 -17.970 1.00 63.23 H new ATOM 0 HG21 VAL A 11 3.728 -2.453 -16.524 1.00 40.22 H new ATOM 0 HG22 VAL A 11 3.871 -4.048 -17.301 1.00 40.22 H new ATOM 0 HG23 VAL A 11 3.411 -3.931 -15.586 1.00 40.22 H new ATOM 188 N VAL A 12 7.714 -4.901 -14.126 1.00 65.12 N ATOM 189 CA VAL A 12 9.096 -4.911 -13.662 1.00 25.34 C ATOM 190 C VAL A 12 9.809 -6.190 -14.086 1.00 24.41 C ATOM 191 O VAL A 12 11.035 -6.223 -14.201 1.00 52.43 O ATOM 192 CB VAL A 12 9.174 -4.777 -12.129 1.00 65.22 C ATOM 193 CG1 VAL A 12 10.624 -4.771 -11.667 1.00 34.22 C ATOM 194 CG2 VAL A 12 8.454 -3.520 -11.668 1.00 12.44 C ATOM 0 H VAL A 12 7.022 -4.779 -13.387 1.00 65.12 H new ATOM 0 HA VAL A 12 9.590 -4.054 -14.120 1.00 25.34 H new ATOM 0 HB VAL A 12 8.678 -5.638 -11.680 1.00 65.22 H new ATOM 0 HG11 VAL A 12 10.660 -4.676 -10.582 1.00 34.22 H new ATOM 0 HG12 VAL A 12 11.105 -5.703 -11.965 1.00 34.22 H new ATOM 0 HG13 VAL A 12 11.148 -3.930 -12.122 1.00 34.22 H new ATOM 0 HG21 VAL A 12 8.519 -3.441 -10.583 1.00 12.44 H new ATOM 0 HG22 VAL A 12 8.919 -2.646 -12.124 1.00 12.44 H new ATOM 0 HG23 VAL A 12 7.407 -3.570 -11.966 1.00 12.44 H new ATOM 204 N LYS A 13 9.034 -7.244 -14.318 1.00 21.24 N ATOM 205 CA LYS A 13 9.590 -8.527 -14.731 1.00 75.33 C ATOM 206 C LYS A 13 8.627 -9.264 -15.657 1.00 34.23 C ATOM 207 O LYS A 13 8.023 -10.264 -15.270 1.00 55.22 O ATOM 208 CB LYS A 13 9.898 -9.391 -13.506 1.00 65.25 C ATOM 209 CG LYS A 13 10.782 -8.700 -12.482 1.00 33.51 C ATOM 210 CD LYS A 13 11.016 -9.579 -11.265 1.00 34.15 C ATOM 211 CE LYS A 13 11.848 -10.804 -11.613 1.00 1.44 C ATOM 212 NZ LYS A 13 13.184 -10.430 -12.155 1.00 32.41 N ATOM 0 H LYS A 13 8.018 -7.235 -14.227 1.00 21.24 H new ATOM 0 HA LYS A 13 10.515 -8.336 -15.275 1.00 75.33 H new ATOM 0 HB2 LYS A 13 8.961 -9.679 -13.030 1.00 65.25 H new ATOM 0 HB3 LYS A 13 10.385 -10.310 -13.833 1.00 65.25 H new ATOM 0 HG2 LYS A 13 11.739 -8.446 -12.938 1.00 33.51 H new ATOM 0 HG3 LYS A 13 10.318 -7.764 -12.172 1.00 33.51 H new ATOM 0 HD2 LYS A 13 11.522 -9.003 -10.490 1.00 34.15 H new ATOM 0 HD3 LYS A 13 10.057 -9.894 -10.853 1.00 34.15 H new ATOM 0 HE2 LYS A 13 11.976 -11.421 -10.723 1.00 1.44 H new ATOM 0 HE3 LYS A 13 11.315 -11.409 -12.346 1.00 1.44 H new ATOM 0 HZ1 LYS A 13 13.824 -11.247 -12.095 1.00 32.41 H new ATOM 0 HZ2 LYS A 13 13.086 -10.139 -13.149 1.00 32.41 H new ATOM 0 HZ3 LYS A 13 13.575 -9.642 -11.600 1.00 32.41 H new ATOM 226 N ASN A 14 8.490 -8.764 -16.880 1.00 72.24 N ATOM 227 CA ASN A 14 7.601 -9.376 -17.861 1.00 72.42 C ATOM 228 C ASN A 14 8.186 -9.272 -19.266 1.00 42.32 C ATOM 229 O ASN A 14 7.654 -8.584 -20.138 1.00 33.12 O ATOM 230 CB ASN A 14 6.224 -8.709 -17.819 1.00 64.40 C ATOM 231 CG ASN A 14 5.156 -9.544 -18.499 1.00 23.23 C ATOM 232 OD1 ASN A 14 5.064 -9.427 -19.818 1.00 10.01 O flip ATOM 233 ND2 ASN A 14 4.423 -10.286 -17.845 1.00 44.53 N flip ATOM 0 H ASN A 14 8.983 -7.937 -17.216 1.00 72.24 H new ATOM 0 HA ASN A 14 7.494 -10.431 -17.609 1.00 72.42 H new ATOM 0 HB2 ASN A 14 5.939 -8.535 -16.781 1.00 64.40 H new ATOM 0 HB3 ASN A 14 6.281 -7.734 -18.302 1.00 64.40 H new ATOM 0 HD21 ASN A 14 4.529 -10.345 -16.832 1.00 44.53 H new ATOM 0 HD22 ASN A 14 3.709 -10.842 -18.316 1.00 44.53 H new ATOM 240 N PRO A 15 9.309 -9.970 -19.493 1.00 74.11 N ATOM 241 CA PRO A 15 9.990 -9.973 -20.791 1.00 23.02 C ATOM 242 C PRO A 15 9.196 -10.714 -21.861 1.00 62.11 C ATOM 243 O PRO A 15 9.543 -10.680 -23.042 1.00 3.11 O ATOM 244 CB PRO A 15 11.305 -10.702 -20.499 1.00 54.23 C ATOM 245 CG PRO A 15 11.006 -11.566 -19.323 1.00 11.41 C ATOM 246 CD PRO A 15 9.998 -10.811 -18.500 1.00 63.13 C ATOM 0 HA PRO A 15 10.123 -8.965 -21.184 1.00 23.02 H new ATOM 0 HB2 PRO A 15 11.627 -11.296 -21.355 1.00 54.23 H new ATOM 0 HB3 PRO A 15 12.108 -9.998 -20.279 1.00 54.23 H new ATOM 0 HG2 PRO A 15 10.608 -12.531 -19.638 1.00 11.41 H new ATOM 0 HG3 PRO A 15 11.909 -11.767 -18.746 1.00 11.41 H new ATOM 0 HD2 PRO A 15 9.306 -11.485 -17.995 1.00 63.13 H new ATOM 0 HD3 PRO A 15 10.479 -10.210 -17.728 1.00 63.13 H new ATOM 254 N LYS A 16 8.128 -11.384 -21.441 1.00 41.33 N ATOM 255 CA LYS A 16 7.283 -12.132 -22.364 1.00 34.34 C ATOM 256 C LYS A 16 6.463 -11.189 -23.238 1.00 51.21 C ATOM 257 O LYS A 16 6.312 -11.414 -24.439 1.00 23.30 O ATOM 258 CB LYS A 16 6.350 -13.066 -21.589 1.00 60.42 C ATOM 259 CG LYS A 16 5.460 -12.347 -20.591 1.00 2.54 C ATOM 260 CD LYS A 16 4.639 -13.326 -19.768 1.00 43.42 C ATOM 261 CE LYS A 16 3.427 -13.823 -20.541 1.00 20.03 C ATOM 262 NZ LYS A 16 3.744 -15.030 -21.353 1.00 31.21 N ATOM 0 H LYS A 16 7.827 -11.424 -20.467 1.00 41.33 H new ATOM 0 HA LYS A 16 7.930 -12.726 -23.009 1.00 34.34 H new ATOM 0 HB2 LYS A 16 5.723 -13.609 -22.297 1.00 60.42 H new ATOM 0 HB3 LYS A 16 6.949 -13.807 -21.060 1.00 60.42 H new ATOM 0 HG2 LYS A 16 6.074 -11.738 -19.927 1.00 2.54 H new ATOM 0 HG3 LYS A 16 4.793 -11.667 -21.121 1.00 2.54 H new ATOM 0 HD2 LYS A 16 5.262 -14.173 -19.481 1.00 43.42 H new ATOM 0 HD3 LYS A 16 4.312 -12.844 -18.847 1.00 43.42 H new ATOM 0 HE2 LYS A 16 2.622 -14.055 -19.844 1.00 20.03 H new ATOM 0 HE3 LYS A 16 3.063 -13.030 -21.195 1.00 20.03 H new ATOM 0 HZ1 LYS A 16 3.521 -14.845 -22.352 1.00 31.21 H new ATOM 0 HZ2 LYS A 16 4.755 -15.255 -21.260 1.00 31.21 H new ATOM 0 HZ3 LYS A 16 3.178 -15.834 -21.015 1.00 31.21 H new ATOM 276 N ARG A 17 5.937 -10.132 -22.629 1.00 12.45 N ATOM 277 CA ARG A 17 5.133 -9.154 -23.352 1.00 60.02 C ATOM 278 C ARG A 17 5.869 -7.822 -23.465 1.00 54.13 C ATOM 279 O ARG A 17 5.547 -6.994 -24.318 1.00 60.42 O ATOM 280 CB ARG A 17 3.789 -8.949 -22.652 1.00 13.44 C ATOM 281 CG ARG A 17 2.726 -8.326 -23.543 1.00 22.43 C ATOM 282 CD ARG A 17 1.920 -9.389 -24.274 1.00 1.24 C ATOM 283 NE ARG A 17 2.537 -9.768 -25.542 1.00 11.30 N ATOM 284 CZ ARG A 17 2.426 -9.052 -26.656 1.00 22.13 C ATOM 285 NH1 ARG A 17 1.726 -7.926 -26.657 1.00 45.12 N ATOM 286 NH2 ARG A 17 3.017 -9.463 -27.771 1.00 14.41 N ATOM 0 H ARG A 17 6.053 -9.931 -21.636 1.00 12.45 H new ATOM 0 HA ARG A 17 4.956 -9.538 -24.357 1.00 60.02 H new ATOM 0 HB2 ARG A 17 3.428 -9.911 -22.289 1.00 13.44 H new ATOM 0 HB3 ARG A 17 3.937 -8.314 -21.779 1.00 13.44 H new ATOM 0 HG2 ARG A 17 2.058 -7.712 -22.939 1.00 22.43 H new ATOM 0 HG3 ARG A 17 3.199 -7.664 -24.268 1.00 22.43 H new ATOM 0 HD2 ARG A 17 1.823 -10.270 -23.640 1.00 1.24 H new ATOM 0 HD3 ARG A 17 0.912 -9.017 -24.458 1.00 1.24 H new ATOM 0 HE ARG A 17 3.083 -10.629 -25.574 1.00 11.30 H new ATOM 0 HH11 ARG A 17 1.271 -7.607 -25.801 1.00 45.12 H new ATOM 0 HH12 ARG A 17 1.642 -7.378 -27.513 1.00 45.12 H new ATOM 0 HH21 ARG A 17 3.557 -10.329 -27.773 1.00 14.41 H new ATOM 0 HH22 ARG A 17 2.932 -8.913 -28.626 1.00 14.41 H new ATOM 300 N ARG A 18 6.857 -7.622 -22.599 1.00 74.11 N ATOM 301 CA ARG A 18 7.636 -6.390 -22.601 1.00 24.34 C ATOM 302 C ARG A 18 9.121 -6.687 -22.788 1.00 64.23 C ATOM 303 O ARG A 18 9.515 -7.837 -22.986 1.00 42.10 O ATOM 304 CB ARG A 18 7.420 -5.623 -21.295 1.00 50.10 C ATOM 305 CG ARG A 18 6.141 -4.802 -21.276 1.00 41.21 C ATOM 306 CD ARG A 18 6.065 -3.917 -20.042 1.00 5.31 C ATOM 307 NE ARG A 18 7.204 -3.006 -19.951 1.00 33.12 N ATOM 308 CZ ARG A 18 7.381 -1.968 -20.760 1.00 61.14 C ATOM 309 NH1 ARG A 18 6.499 -1.710 -21.716 1.00 61.31 N ATOM 310 NH2 ARG A 18 8.442 -1.185 -20.615 1.00 25.24 N ATOM 0 H ARG A 18 7.137 -8.297 -21.887 1.00 74.11 H new ATOM 0 HA ARG A 18 7.297 -5.776 -23.436 1.00 24.34 H new ATOM 0 HB2 ARG A 18 7.400 -6.331 -20.467 1.00 50.10 H new ATOM 0 HB3 ARG A 18 8.269 -4.961 -21.127 1.00 50.10 H new ATOM 0 HG2 ARG A 18 6.091 -4.184 -22.172 1.00 41.21 H new ATOM 0 HG3 ARG A 18 5.279 -5.469 -21.300 1.00 41.21 H new ATOM 0 HD2 ARG A 18 5.140 -3.340 -20.066 1.00 5.31 H new ATOM 0 HD3 ARG A 18 6.028 -4.542 -19.150 1.00 5.31 H new ATOM 0 HE ARG A 18 7.901 -3.177 -19.226 1.00 33.12 H new ATOM 0 HH11 ARG A 18 5.682 -2.310 -21.831 1.00 61.31 H new ATOM 0 HH12 ARG A 18 6.638 -0.912 -22.336 1.00 61.31 H new ATOM 0 HH21 ARG A 18 9.123 -1.380 -19.881 1.00 25.24 H new ATOM 0 HH22 ARG A 18 8.577 -0.388 -21.237 1.00 25.24 H new