REMARK Name = BDB032998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LYS A 5 -0.724 -1.133 0.292 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C HIS A 4 1.480 -0.026 0.199 0.00 0.00 +0.234 C ATOM 3 N LYS A 5 0.541 -0.739 0.912 0.00 0.00 -0.302 N ATOM 4 H LYS A 5 0.476 -0.536 1.905 0.00 0.00 +0.150 HD ATOM 5 O HIS A 4 1.437 0.100 -1.028 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA HIS A 4 2.546 0.679 1.063 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LEU A 3 4.667 -0.403 0.437 0.00 0.00 +0.234 C ATOM 8 N HIS A 4 3.825 0.685 0.358 0.00 0.00 -0.302 N ATOM 9 H HIS A 4 3.905 1.299 -0.446 0.00 0.00 +0.150 HD ATOM 10 O LEU A 3 4.471 -1.343 1.208 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA LEU A 3 5.850 -0.377 -0.553 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 3 6.846 -1.323 -0.062 0.00 0.00 -0.302 N ATOM 13 H LEU A 3 6.508 -2.265 0.092 0.00 0.00 +0.150 HD ATOM 14 C VAL A 2 7.881 -0.893 0.741 0.00 0.00 +0.234 C ATOM 15 O VAL A 2 8.118 0.296 0.952 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA VAL A 2 8.715 -2.027 1.382 0.00 0.00 +0.161 C BRANCH 16 17 ATOM 17 N VAL A 2 10.020 -1.465 1.722 0.00 0.00 -0.302 N ATOM 18 H VAL A 2 9.989 -0.632 2.299 0.00 0.00 +0.150 HD ATOM 19 C LYS A 1 11.043 -1.510 0.796 0.00 0.00 +0.230 C ATOM 20 O LYS A 1 11.016 -2.226 -0.206 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA LYS A 1 12.250 -0.599 1.121 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LYS A 1 13.426 -1.462 1.338 0.00 0.00 -0.320 NA ATOM 23 H1 LYS A 1 13.479 -2.121 0.554 0.00 0.00 +0.119 HD ATOM 24 H2 LYS A 1 14.278 -0.906 1.296 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 CB LYS A 1 12.498 0.374 -0.045 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 CG LYS A 1 11.380 1.422 -0.163 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 CD LYS A 1 11.595 2.410 -1.315 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 CE LYS A 1 11.355 1.784 -2.691 0.00 0.00 +0.077 C BRANCH 28 29 ATOM 29 NZ LYS A 1 11.481 2.786 -3.746 0.00 0.00 -0.330 NA ATOM 30 HZ1 LYS A 1 12.413 3.196 -3.708 0.00 0.00 +0.118 HD ATOM 31 HZ2 LYS A 1 10.834 3.554 -3.567 0.00 0.00 +0.118 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 32 ATOM 32 CB VAL A 2 7.991 -2.640 2.599 0.00 0.00 +0.012 C ATOM 33 CG2 VAL A 2 7.779 -1.650 3.749 0.00 0.00 +0.009 C ATOM 34 CG1 VAL A 2 8.740 -3.876 3.108 0.00 0.00 +0.009 C ENDBRANCH 16 32 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 35 ATOM 35 CB LEU A 3 5.351 -0.767 -1.952 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 36 CD1 LEU A 3 7.162 0.503 -3.222 0.00 0.00 +0.007 C ATOM 37 CG LEU A 3 6.449 -0.836 -3.032 0.00 0.00 -0.015 C ATOM 38 CD2 LEU A 3 5.838 -1.294 -4.361 0.00 0.00 +0.007 C ENDBRANCH 35 37 ENDBRANCH 11 35 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 CB HIS A 4 2.070 2.096 1.440 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 CG HIS A 4 2.076 3.103 0.328 0.00 0.00 +0.038 A ATOM 41 ND1 HIS A 4 1.485 2.912 -0.900 0.00 0.00 -0.348 N ATOM 42 HD1 HIS A 4 1.022 2.070 -1.228 0.00 0.00 +0.166 HD ATOM 43 CE1 HIS A 4 1.682 4.045 -1.638 0.00 0.00 +0.196 A ATOM 44 NE2 HIS A 4 2.352 4.950 -0.963 0.00 0.00 -0.244 NA ATOM 45 CD2 HIS A 4 2.593 4.382 0.260 0.00 0.00 +0.133 A ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 46 ATOM 46 C LYS A 5 -1.750 -0.042 0.669 0.00 0.00 +0.234 C ATOM 47 N ARG A 6 -2.936 -0.097 -0.031 0.00 0.00 -0.302 N ATOM 48 H ARG A 6 -3.178 -0.983 -0.463 0.00 0.00 +0.150 HD ATOM 49 O LYS A 5 -1.512 0.810 1.525 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 CA ARG A 6 -4.089 0.694 0.393 0.00 0.00 +0.159 C BRANCH 50 51 ATOM 51 C ARG A 6 -5.115 -0.285 1.000 0.00 0.00 +0.234 C ATOM 52 N THR A 7 -6.113 0.315 1.738 0.00 0.00 -0.300 N ATOM 53 H THR A 7 -6.245 1.310 1.583 0.00 0.00 +0.150 HD ATOM 54 O ARG A 6 -5.046 -1.499 0.807 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 CA THR A 7 -7.335 -0.422 2.072 0.00 0.00 +0.187 C BRANCH 55 56 ATOM 56 C THR A 7 -8.383 -0.155 0.966 0.00 0.00 +0.236 C ATOM 57 N LEU A 8 -9.529 -0.920 1.071 0.00 0.00 -0.302 N ATOM 58 H LEU A 8 -9.696 -1.292 2.010 0.00 0.00 +0.150 HD ATOM 59 O THR A 7 -8.210 0.677 0.074 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 CA LEU A 8 -10.721 -0.577 0.307 0.00 0.00 +0.159 C BRANCH 60 61 ATOM 61 C LEU A 8 -11.555 0.412 1.156 0.00 0.00 +0.234 C ATOM 62 N GLY A 9 -12.476 1.146 0.433 0.00 0.00 -0.303 N ATOM 63 H GLY A 9 -12.279 1.269 -0.555 0.00 0.00 +0.149 HD ATOM 64 O LEU A 8 -11.451 0.498 2.379 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 CA GLY A 9 -13.215 2.228 1.068 0.00 0.00 +0.224 C BRANCH 65 66 ATOM 66 C GLY A 9 -12.477 3.540 0.868 0.00 0.00 +0.322 C ATOM 67 O GLY A 9 -11.671 3.787 -0.017 0.00 0.00 -0.249 OA BRANCH 66 68 ATOM 68 OXT GLY A 9 -12.842 4.495 1.746 0.00 0.00 -0.480 OA ATOM 69 HXT GLY A 9 -12.287 5.267 1.504 0.00 0.00 +0.295 HD ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 70 ATOM 70 CB LEU A 8 -11.573 -1.816 -0.018 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 CG LEU A 8 -11.118 -2.576 -1.282 0.00 0.00 -0.015 C ATOM 72 CD2 LEU A 8 -12.145 -3.655 -1.637 0.00 0.00 +0.007 C ATOM 73 CD1 LEU A 8 -9.739 -3.215 -1.124 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 60 70 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 74 ATOM 74 CB THR A 7 -7.883 -0.038 3.463 0.00 0.00 +0.141 C ATOM 75 CG2 THR A 7 -8.308 1.425 3.584 0.00 0.00 +0.040 C BRANCH 74 76 ATOM 76 OG1 THR A 7 -8.975 -0.905 3.803 0.00 0.00 -0.390 OA ATOM 77 HG1 THR A 7 -9.570 -0.423 4.408 0.00 0.00 +0.210 HD ENDBRANCH 74 76 ENDBRANCH 55 74 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 78 ATOM 78 CB ARG A 6 -4.715 1.449 -0.785 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 CG ARG A 6 -3.756 2.490 -1.373 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 CD ARG A 6 -4.465 3.539 -2.231 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 NE ARG A 6 -5.350 4.386 -1.442 0.00 0.00 -0.356 N ATOM 82 HE ARG A 6 -6.210 3.906 -1.190 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 CZ ARG A 6 -4.929 5.110 -0.382 0.00 0.00 +0.188 C ATOM 84 NH1 ARG A 6 -5.582 5.084 0.722 0.00 0.00 -0.269 NA ATOM 85 HH1 ARG A 6 -5.104 5.675 1.403 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 NH2 ARG A 6 -3.809 5.826 -0.582 0.00 0.00 -0.370 N ATOM 87 HH21 ARG A 6 -3.642 6.565 0.086 0.00 0.00 +0.159 HD ATOM 88 HH22 ARG A 6 -3.733 6.170 -1.533 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 50 78 ENDBRANCH 47 50 ENDBRANCH 1 46 BRANCH 1 89 ATOM 89 CB LYS A 5 -1.180 -2.515 0.786 0.00 0.00 +0.032 C BRANCH 89 90 ATOM 90 CG LYS A 5 -1.357 -3.514 -0.366 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 CD LYS A 5 -0.018 -3.985 -0.950 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 CE LYS A 5 -0.163 -4.768 -2.259 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 NZ LYS A 5 -0.949 -5.986 -2.098 0.00 0.00 -0.330 NA ATOM 94 HZ1 LYS A 5 -1.909 -5.755 -1.845 0.00 0.00 +0.118 HD ATOM 95 HZ2 LYS A 5 -1.005 -6.482 -2.987 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 1 89 TORSDOF 44