USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 hydrogens (15 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 NoAdj-H: A 7 GLNHE22 : A 7 GLN NE2 : A 17 LNK C5 :(H bumps) USER MOD NoAdj-H: A 15 GLNHE22 : A 15 GLN NE2 : A 17 LNK C1 :(H bumps) USER MOD NoAdj-H: A 17 LNK H52 : A 17 LNK C5 : A 7 GLN NE2 :(H bumps) USER MOD NoAdj-H: A 17 LNK H13 : A 17 LNK C1 : A 15 GLN NE2 :(H bumps) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc=3.08e-05 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 0.995 10.938 -9.106 1.00 0.00 C HETATM 2 O ACE A 3 0.662 10.331 -10.122 1.00 0.00 O HETATM 3 CH3 ACE A 3 1.682 12.293 -9.214 1.00 0.00 C HETATM 0 H1 ACE A 3 1.079 13.048 -8.709 1.00 0.00 H new HETATM 0 H2 ACE A 3 2.665 12.241 -8.746 1.00 0.00 H new HETATM 0 H3 ACE A 3 1.794 12.562 -10.264 1.00 0.00 H new ATOM 7 N ARG A 4 0.791 10.477 -7.865 1.00 0.00 N ATOM 8 CA ARG A 4 0.142 9.215 -7.525 1.00 0.00 C ATOM 9 C ARG A 4 0.823 8.040 -8.245 1.00 0.00 C ATOM 10 O ARG A 4 0.207 7.406 -9.101 1.00 0.00 O ATOM 11 CB ARG A 4 -1.372 9.292 -7.809 1.00 0.00 C ATOM 12 CG ARG A 4 -2.196 10.029 -6.739 1.00 0.00 C ATOM 13 CD ARG A 4 -1.813 11.498 -6.522 1.00 0.00 C ATOM 14 NE ARG A 4 -0.673 11.632 -5.604 1.00 0.00 N ATOM 15 CZ ARG A 4 0.072 12.738 -5.450 1.00 0.00 C ATOM 16 NH1 ARG A 4 -0.216 13.864 -6.119 1.00 0.00 N ATOM 17 NH2 ARG A 4 1.122 12.712 -4.618 1.00 0.00 N ATOM 0 H ARG A 4 1.088 10.999 -7.040 1.00 0.00 H new ATOM 0 HA ARG A 4 0.255 9.034 -6.456 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.522 9.788 -8.768 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.760 8.278 -7.911 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.249 9.981 -7.017 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.091 9.499 -5.793 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.565 11.955 -7.480 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.669 12.042 -6.122 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.428 10.819 -5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.012 13.889 -6.757 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.361 14.695 -5.990 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.348 11.857 -4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.695 13.547 -4.494 1.00 0.00 H new ATOM 31 N PRO A 5 2.085 7.722 -7.901 1.00 0.00 N ATOM 32 CA PRO A 5 2.833 6.626 -8.499 1.00 0.00 C ATOM 33 C PRO A 5 2.425 5.294 -7.854 1.00 0.00 C ATOM 34 O PRO A 5 3.241 4.622 -7.228 1.00 0.00 O ATOM 35 CB PRO A 5 4.301 6.988 -8.243 1.00 0.00 C ATOM 36 CG PRO A 5 4.236 7.666 -6.875 1.00 0.00 C ATOM 37 CD PRO A 5 2.923 8.445 -6.954 1.00 0.00 C ATOM 0 HA PRO A 5 2.643 6.496 -9.565 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.941 6.106 -8.229 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.695 7.656 -9.009 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.229 6.940 -6.062 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.089 8.324 -6.707 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.445 8.505 -5.976 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.096 9.468 -7.287 1.00 0.00 H new ATOM 45 N LEU A 6 1.147 4.925 -7.996 1.00 0.00 N ATOM 46 CA LEU A 6 0.591 3.665 -7.517 1.00 0.00 C ATOM 47 C LEU A 6 0.684 2.584 -8.595 1.00 0.00 C ATOM 48 O LEU A 6 0.849 1.414 -8.261 1.00 0.00 O ATOM 49 CB LEU A 6 -0.873 3.855 -7.084 1.00 0.00 C ATOM 50 CG LEU A 6 -1.087 4.508 -5.705 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.562 3.635 -4.558 1.00 0.00 C ATOM 52 CD2 LEU A 6 -0.500 5.920 -5.603 1.00 0.00 C ATOM 0 H LEU A 6 0.456 5.514 -8.461 1.00 0.00 H new ATOM 0 HA LEU A 6 1.175 3.343 -6.655 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.378 4.463 -7.835 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.361 2.880 -7.083 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.169 4.598 -5.604 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.736 4.139 -3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.083 2.678 -4.562 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.507 3.467 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.686 6.320 -4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.574 5.881 -5.784 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.970 6.564 -6.346 1.00 0.00 H new ATOM 64 N GLN A 7 0.536 2.964 -9.872 1.00 0.00 N ATOM 65 CA GLN A 7 0.383 2.052 -11.001 1.00 0.00 C ATOM 66 C GLN A 7 1.456 0.963 -11.044 1.00 0.00 C ATOM 67 O GLN A 7 1.114 -0.217 -11.032 1.00 0.00 O ATOM 68 CB GLN A 7 0.348 2.851 -12.312 1.00 0.00 C ATOM 69 CG GLN A 7 -0.925 3.699 -12.466 1.00 0.00 C ATOM 70 CD GLN A 7 -2.073 2.923 -13.115 1.00 0.00 C ATOM 71 OE1 GLN A 7 -2.393 3.165 -14.277 1.00 0.00 O ATOM 72 NE2 GLN A 7 -2.688 1.997 -12.370 1.00 0.00 N ATOM 0 H GLN A 7 0.520 3.945 -10.150 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.564 1.528 -10.870 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.220 3.504 -12.357 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.422 2.162 -13.153 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.241 4.055 -11.485 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.700 4.579 -13.068 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.386 1.832 -11.410 1.00 0.00 H new ATOM 80 N TRP A 8 2.737 1.348 -11.089 1.00 0.00 N ATOM 81 CA TRP A 8 3.858 0.412 -11.136 1.00 0.00 C ATOM 82 C TRP A 8 3.821 -0.577 -9.964 1.00 0.00 C ATOM 83 O TRP A 8 4.149 -1.751 -10.127 1.00 0.00 O ATOM 84 CB TRP A 8 5.181 1.193 -11.139 1.00 0.00 C ATOM 85 CG TRP A 8 5.537 1.841 -9.834 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.111 3.052 -9.415 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.273 1.269 -8.709 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.518 3.267 -8.115 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.228 2.191 -7.624 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.928 0.041 -8.477 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.804 1.912 -6.376 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.510 -0.251 -7.229 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.457 0.685 -6.182 1.00 0.00 C ATOM 0 H TRP A 8 3.023 2.327 -11.094 1.00 0.00 H new ATOM 0 HA TRP A 8 3.777 -0.171 -12.054 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.986 0.514 -11.422 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.129 1.964 -11.908 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.537 3.748 -10.009 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.319 4.115 -7.584 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.984 -0.688 -9.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.746 2.633 -5.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.001 -1.201 -7.075 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.917 0.461 -5.231 1.00 0.00 H new ATOM 104 N LEU A 9 3.436 -0.083 -8.781 1.00 0.00 N ATOM 105 CA LEU A 9 3.424 -0.831 -7.537 1.00 0.00 C ATOM 106 C LEU A 9 2.318 -1.885 -7.615 1.00 0.00 C ATOM 107 O LEU A 9 2.580 -3.075 -7.457 1.00 0.00 O ATOM 108 CB LEU A 9 3.244 0.163 -6.373 1.00 0.00 C ATOM 109 CG LEU A 9 3.957 -0.257 -5.079 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.919 0.905 -4.079 1.00 0.00 C ATOM 111 CD2 LEU A 9 3.312 -1.486 -4.440 1.00 0.00 C ATOM 0 H LEU A 9 3.116 0.879 -8.669 1.00 0.00 H new ATOM 0 HA LEU A 9 4.360 -1.362 -7.365 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.617 1.140 -6.681 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.180 0.279 -6.168 1.00 0.00 H new ATOM 0 HG LEU A 9 4.985 -0.513 -5.336 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.424 0.610 -3.159 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.423 1.771 -4.508 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.883 1.161 -3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.849 -1.746 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.272 -1.267 -4.198 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.354 -2.323 -5.137 1.00 0.00 H new ATOM 123 N ALA A 10 1.091 -1.444 -7.915 1.00 0.00 N ATOM 124 CA ALA A 10 -0.077 -2.295 -8.078 1.00 0.00 C ATOM 125 C ALA A 10 0.159 -3.378 -9.129 1.00 0.00 C ATOM 126 O ALA A 10 -0.161 -4.536 -8.885 1.00 0.00 O ATOM 127 CB ALA A 10 -1.288 -1.435 -8.449 1.00 0.00 C ATOM 0 H ALA A 10 0.885 -0.455 -8.054 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.270 -2.801 -7.132 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.163 -2.073 -8.571 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.475 -0.709 -7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.089 -0.910 -9.383 1.00 0.00 H new ATOM 133 N GLU A 11 0.728 -3.001 -10.282 1.00 0.00 N ATOM 134 CA GLU A 11 1.009 -3.890 -11.404 1.00 0.00 C ATOM 135 C GLU A 11 1.673 -5.188 -10.934 1.00 0.00 C ATOM 136 O GLU A 11 1.245 -6.276 -11.313 1.00 0.00 O ATOM 137 CB GLU A 11 1.875 -3.138 -12.430 1.00 0.00 C ATOM 138 CG GLU A 11 1.912 -3.792 -13.817 1.00 0.00 C ATOM 139 CD GLU A 11 2.696 -5.103 -13.848 1.00 0.00 C ATOM 140 OE1 GLU A 11 3.873 -5.074 -13.430 1.00 0.00 O ATOM 141 OE2 GLU A 11 2.105 -6.110 -14.295 1.00 0.00 O ATOM 0 H GLU A 11 1.012 -2.038 -10.459 1.00 0.00 H new ATOM 0 HA GLU A 11 0.073 -4.182 -11.881 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.499 -2.120 -12.530 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.893 -3.066 -12.047 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.891 -3.980 -14.150 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.356 -3.095 -14.528 1.00 0.00 H new ATOM 148 N LYS A 12 2.708 -5.066 -10.096 1.00 0.00 N ATOM 149 CA LYS A 12 3.473 -6.194 -9.592 1.00 0.00 C ATOM 150 C LYS A 12 2.818 -6.827 -8.360 1.00 0.00 C ATOM 151 O LYS A 12 2.639 -8.042 -8.317 1.00 0.00 O ATOM 152 CB LYS A 12 4.892 -5.727 -9.253 1.00 0.00 C ATOM 153 CG LYS A 12 5.708 -5.403 -10.509 1.00 0.00 C ATOM 154 CD LYS A 12 7.136 -4.983 -10.139 1.00 0.00 C ATOM 155 CE LYS A 12 7.198 -3.549 -9.603 1.00 0.00 C ATOM 156 NZ LYS A 12 8.585 -3.155 -9.304 1.00 0.00 N ATOM 0 H LYS A 12 3.036 -4.165 -9.748 1.00 0.00 H new ATOM 0 HA LYS A 12 3.505 -6.958 -10.368 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.840 -4.843 -8.617 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.401 -6.502 -8.680 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.739 -6.275 -11.163 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.222 -4.603 -11.067 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.531 -5.667 -9.388 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.777 -5.069 -11.016 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.772 -2.864 -10.337 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.591 -3.468 -8.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.583 -2.307 -8.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.067 -3.931 -8.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.086 -2.948 -10.191 1.00 0.00 H new ATOM 170 N TYR A 13 2.499 -6.015 -7.345 1.00 0.00 N ATOM 171 CA TYR A 13 2.092 -6.497 -6.030 1.00 0.00 C ATOM 172 C TYR A 13 0.624 -6.940 -5.971 1.00 0.00 C ATOM 173 O TYR A 13 0.331 -7.950 -5.334 1.00 0.00 O ATOM 174 CB TYR A 13 2.399 -5.434 -4.965 1.00 0.00 C ATOM 175 CG TYR A 13 3.869 -5.284 -4.597 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.793 -4.737 -5.509 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.308 -5.659 -3.313 1.00 0.00 C ATOM 178 CE1 TYR A 13 6.141 -4.580 -5.148 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.658 -5.504 -2.952 1.00 0.00 C ATOM 180 CZ TYR A 13 6.575 -4.963 -3.868 1.00 0.00 C ATOM 181 OH TYR A 13 7.883 -4.810 -3.512 1.00 0.00 O ATOM 0 H TYR A 13 2.518 -4.998 -7.419 1.00 0.00 H new ATOM 0 HA TYR A 13 2.676 -7.394 -5.823 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.031 -4.471 -5.320 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.839 -5.676 -4.062 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.462 -4.436 -6.492 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.605 -6.067 -2.602 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.844 -4.165 -5.855 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.990 -5.802 -1.968 1.00 0.00 H new ATOM 0 HH TYR A 13 8.011 -5.124 -2.593 1.00 0.00 H new ATOM 191 N PHE A 14 -0.299 -6.192 -6.590 1.00 0.00 N ATOM 192 CA PHE A 14 -1.734 -6.457 -6.510 1.00 0.00 C ATOM 193 C PHE A 14 -2.438 -6.076 -7.815 1.00 0.00 C ATOM 194 O PHE A 14 -3.108 -5.048 -7.898 1.00 0.00 O ATOM 195 CB PHE A 14 -2.347 -5.786 -5.265 1.00 0.00 C ATOM 196 CG PHE A 14 -1.859 -4.382 -4.944 1.00 0.00 C ATOM 197 CD1 PHE A 14 -0.743 -4.214 -4.104 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.557 -3.248 -5.402 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.261 -2.927 -3.811 1.00 0.00 C ATOM 200 CE2 PHE A 14 -2.094 -1.959 -5.083 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.930 -1.798 -4.312 1.00 0.00 C ATOM 0 H PHE A 14 -0.065 -5.381 -7.163 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.888 -7.529 -6.387 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.429 -5.750 -5.394 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.149 -6.422 -4.402 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.254 -5.079 -3.682 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.449 -3.368 -5.999 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.622 -2.806 -3.202 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.634 -1.091 -5.431 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.551 -0.808 -4.105 1.00 0.00 H new ATOM 211 N GLN A 15 -2.313 -6.944 -8.826 1.00 0.00 N ATOM 212 CA GLN A 15 -3.065 -6.864 -10.070 1.00 0.00 C ATOM 213 C GLN A 15 -3.255 -8.287 -10.599 1.00 0.00 C ATOM 214 O GLN A 15 -2.428 -8.796 -11.352 1.00 0.00 O ATOM 215 CB GLN A 15 -2.342 -5.953 -11.073 1.00 0.00 C ATOM 216 CG GLN A 15 -3.179 -5.744 -12.342 1.00 0.00 C ATOM 217 CD GLN A 15 -2.437 -4.897 -13.373 1.00 0.00 C ATOM 218 OE1 GLN A 15 -1.384 -5.308 -13.857 1.00 0.00 O ATOM 219 NE2 GLN A 15 -2.995 -3.729 -13.717 1.00 0.00 N ATOM 0 H GLN A 15 -1.671 -7.736 -8.795 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.046 -6.419 -9.906 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.136 -4.989 -10.608 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.380 -6.392 -11.338 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.428 -6.712 -12.777 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.120 -5.259 -12.082 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.871 -3.435 -13.284 1.00 0.00 H new HETATM 227 N NH2 A 16 -4.344 -8.943 -10.193 1.00 0.00 N TER 230 NH2 A 16 HETATM 231 C1 LNK A 17 -2.443 -2.834 -14.723 1.00 0.00 C HETATM 232 C2 LNK A 17 -1.511 -1.803 -14.075 1.00 0.00 C HETATM 233 C3 LNK A 17 -2.209 -0.858 -13.089 1.00 0.00 C HETATM 234 C4 LNK A 17 -3.222 0.059 -13.791 1.00 0.00 C HETATM 235 C5 LNK A 17 -3.764 1.145 -12.853 1.00 0.00 C HETATM 0 H51 LNK A 17 -4.476 1.769 -13.392 1.00 0.00 H new HETATM 0 H42 LNK A 17 -2.748 0.529 -14.653 1.00 0.00 H new HETATM 0 H41 LNK A 17 -4.051 -0.539 -14.169 1.00 0.00 H new HETATM 0 H32 LNK A 17 -2.719 -1.444 -12.324 1.00 0.00 H new HETATM 0 H31 LNK A 17 -1.462 -0.250 -12.579 1.00 0.00 H new HETATM 0 H23 LNK A 17 -4.262 0.677 -12.004 1.00 0.00 H new HETATM 0 H22 LNK A 17 -0.712 -2.329 -13.553 1.00 0.00 H new HETATM 0 H21 LNK A 17 -1.042 -1.210 -14.860 1.00 0.00 H new HETATM 0 H12 LNK A 17 -3.228 -2.318 -15.276 1.00 0.00 H new HETATM 0 H11 LNK A 17 -1.871 -3.463 -15.406 1.00 0.00 H new