USER Name = USER x y z vdW Elec q Type USER _______ _______ _______ _____ _____ ______ ____ ROOT HETATM 1 C LIG 1 3.141 -1.748 -0.005 0.00 0.00 +0.113 C HETATM 2 C LIG 1 1.932 -2.698 -0.021 0.00 0.00 +0.165 C HETATM 3 C LIG 1 2.270 -4.149 0.320 0.00 0.00 +0.165 C HETATM 4 C LIG 1 3.220 -4.809 -0.711 0.00 0.00 +0.113 C HETATM 5 N LIG 1 4.571 -4.156 -0.672 0.00 0.00 -0.275 N HETATM 6 C LIG 1 4.721 -3.053 -1.518 0.00 0.00 +0.306 C HETATM 7 O LIG 1 5.477 -3.102 -2.493 0.00 0.00 -0.252 OA HETATM 8 N LIG 1 3.957 -1.935 -1.234 0.00 0.00 -0.275 N ENDROOT BRANCH 3 9 HETATM 9 O LIG 1 1.023 -4.846 0.487 0.00 0.00 -0.387 OA HETATM 10 H LIG 1 1.185 -5.805 0.440 0.00 0.00 +0.210 HD ENDBRANCH 3 9 BRANCH 2 11 HETATM 11 O LIG 1 0.883 -2.221 0.833 0.00 0.00 -0.387 OA HETATM 12 H LIG 1 0.326 -3.008 1.012 0.00 0.00 +0.210 HD ENDBRANCH 2 11 BRANCH 1 13 HETATM 13 C LIG 1 4.022 -1.741 1.282 0.00 0.00 +0.060 C BRANCH 13 17 HETATM 14 C LIG 1 1.886 -1.642 5.039 0.00 0.00 +0.000 A HETATM 15 C LIG 1 1.718 -0.610 4.117 0.00 0.00 +0.000 A HETATM 16 C LIG 1 2.428 -0.620 2.913 0.00 0.00 +0.004 A HETATM 17 C LIG 1 3.299 -1.674 2.609 0.00 0.00 -0.046 A HETATM 18 C LIG 1 3.482 -2.689 3.562 0.00 0.00 +0.004 A HETATM 19 C LIG 1 2.774 -2.677 4.765 0.00 0.00 +0.000 A ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 8 20 HETATM 20 C LIG 1 3.918 -0.871 -2.247 0.00 0.00 +0.144 C BRANCH 20 21 HETATM 21 C LIG 1 2.896 -1.152 -3.332 0.00 0.00 -0.029 A HETATM 22 C LIG 1 3.256 -1.924 -4.451 0.00 0.00 +0.005 A HETATM 23 C LIG 1 2.312 -2.289 -5.413 0.00 0.00 +0.001 A HETATM 24 C LIG 1 0.989 -1.880 -5.277 0.00 0.00 +0.013 A HETATM 25 C LIG 1 0.624 -1.088 -4.183 0.00 0.00 +0.037 A HETATM 26 C LIG 1 1.568 -0.717 -3.215 0.00 0.00 +0.018 A BRANCH 25 27 HETATM 27 C LIG 1 -0.785 -0.663 -4.032 0.00 0.00 +0.250 C HETATM 28 O LIG 1 -1.057 0.528 -3.912 0.00 0.00 -0.270 OA HETATM 29 N LIG 1 -1.681 -1.705 -3.999 0.00 0.00 -0.252 N HETATM 30 H LIG 1 -1.364 -2.667 -3.955 0.00 0.00 +0.158 HD BRANCH 29 31 HETATM 31 C LIG 1 -3.020 -1.520 -3.789 0.00 0.00 +0.201 A HETATM 32 N LIG 1 -3.662 -0.315 -3.912 0.00 0.00 -0.326 N HETATM 33 H LIG 1 -3.202 0.554 -4.154 0.00 0.00 +0.169 HD HETATM 34 C LIG 1 -4.988 -0.507 -3.622 0.00 0.00 +0.067 A HETATM 35 C LIG 1 -6.089 0.350 -3.607 0.00 0.00 +0.028 A HETATM 36 C LIG 1 -7.304 -0.196 -3.173 0.00 0.00 +0.002 A HETATM 37 C LIG 1 -7.399 -1.531 -2.774 0.00 0.00 +0.002 A HETATM 38 C LIG 1 -6.285 -2.378 -2.830 0.00 0.00 +0.030 A HETATM 39 C LIG 1 -5.064 -1.853 -3.278 0.00 0.00 +0.091 A HETATM 40 N LIG 1 -3.848 -2.477 -3.443 0.00 0.00 -0.214 NA ENDBRANCH 29 31 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 8 20 BRANCH 5 41 HETATM 41 C LIG 1 5.735 -5.065 -0.594 0.00 0.00 +0.144 C BRANCH 41 42 HETATM 42 C LIG 1 6.947 -4.494 0.144 0.00 0.00 -0.029 A HETATM 43 C LIG 1 7.669 -3.401 -0.370 0.00 0.00 +0.005 A HETATM 44 C LIG 1 8.794 -2.883 0.279 0.00 0.00 +0.001 A HETATM 45 C LIG 1 9.251 -3.472 1.448 0.00 0.00 +0.013 A HETATM 46 C LIG 1 8.583 -4.587 1.956 0.00 0.00 +0.037 A HETATM 47 C LIG 1 7.438 -5.098 1.318 0.00 0.00 +0.018 A BRANCH 46 48 HETATM 48 C LIG 1 9.178 -5.284 3.119 0.00 0.00 +0.250 C HETATM 49 O LIG 1 9.495 -6.464 3.016 0.00 0.00 -0.270 OA HETATM 50 N LIG 1 9.326 -4.499 4.238 0.00 0.00 -0.252 N HETATM 51 H LIG 1 8.860 -3.607 4.324 0.00 0.00 +0.158 HD BRANCH 50 52 HETATM 52 C LIG 1 9.930 -4.964 5.378 0.00 0.00 +0.201 A HETATM 53 N LIG 1 10.754 -6.063 5.423 0.00 0.00 -0.326 N HETATM 54 H LIG 1 10.973 -6.642 4.623 0.00 0.00 +0.169 HD HETATM 55 C LIG 1 11.166 -6.237 6.717 0.00 0.00 +0.067 A HETATM 56 C LIG 1 12.003 -7.175 7.326 0.00 0.00 +0.028 A HETATM 57 C LIG 1 12.120 -7.095 8.721 0.00 0.00 +0.002 A HETATM 58 C LIG 1 11.430 -6.128 9.456 0.00 0.00 +0.002 A HETATM 59 C LIG 1 10.630 -5.175 8.811 0.00 0.00 +0.030 A HETATM 60 C LIG 1 10.511 -5.228 7.415 0.00 0.00 +0.091 A HETATM 61 N LIG 1 9.809 -4.409 6.560 0.00 0.00 -0.214 NA ENDBRANCH 50 52 ENDBRANCH 46 48 ENDBRANCH 41 42 ENDBRANCH 5 41 BRANCH 4 62 HETATM 62 C LIG 1 2.671 -4.933 -2.170 0.00 0.00 +0.060 C BRANCH 62 63 HETATM 63 C LIG 1 1.318 -5.573 -2.376 0.00 0.00 -0.046 A HETATM 64 C LIG 1 0.165 -4.773 -2.477 0.00 0.00 +0.004 A HETATM 65 C LIG 1 -1.094 -5.340 -2.665 0.00 0.00 +0.000 A HETATM 66 C LIG 1 -1.214 -6.720 -2.785 0.00 0.00 +0.000 A HETATM 67 C LIG 1 -0.078 -7.527 -2.709 0.00 0.00 +0.000 A HETATM 68 C LIG 1 1.181 -6.958 -2.499 0.00 0.00 +0.004 A ENDBRANCH 62 63 ENDBRANCH 4 62 TORSDOF 14 TER