REMARK Name = BDB052454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 5 -0.101 0.373 -1.119 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C VAL A 4 2.106 -0.709 -0.799 0.00 0.00 +0.234 C ATOM 3 N HIS A 5 0.737 -0.763 -0.742 0.00 0.00 -0.302 N ATOM 4 H HIS A 5 0.252 -1.644 -0.604 0.00 0.00 +0.150 HD ATOM 5 O VAL A 4 2.694 0.333 -1.090 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA VAL A 4 2.842 -2.064 -0.617 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C GLU A 3 5.044 -1.280 0.284 0.00 0.00 +0.234 C ATOM 8 N VAL A 4 4.290 -1.833 -0.725 0.00 0.00 -0.302 N ATOM 9 H VAL A 4 4.630 -1.728 -1.673 0.00 0.00 +0.150 HD ATOM 10 O GLU A 3 4.609 -1.065 1.415 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA GLU A 3 6.521 -0.980 -0.075 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C ALA A 2 8.305 0.297 1.097 0.00 0.00 +0.234 C ATOM 13 N GLU A 3 7.096 -0.345 1.107 0.00 0.00 -0.302 N ATOM 14 H GLU A 3 6.573 -0.461 1.972 0.00 0.00 +0.150 HD ATOM 15 O ALA A 2 8.955 0.470 0.066 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA ALA A 2 8.770 0.812 2.475 0.00 0.00 +0.156 C ATOM 17 CB ALA A 2 8.087 2.139 2.782 0.00 0.00 +0.038 C BRANCH 16 19 ATOM 18 C ARG A 1 10.994 -0.182 2.499 0.00 0.00 +0.234 C ATOM 19 N ALA A 2 10.224 0.962 2.475 0.00 0.00 -0.303 N ATOM 20 H ALA A 2 10.568 1.719 1.894 0.00 0.00 +0.149 HD ATOM 21 O ARG A 1 10.488 -1.301 2.646 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 CA ARG A 1 12.530 -0.033 2.360 0.00 0.00 +0.159 C BRANCH 22 25 ATOM 23 C UNK A 0 14.510 -2.782 0.644 0.00 0.00 +0.109 C ATOM 24 C UNK A 0 14.286 -1.559 1.492 0.00 0.00 +0.211 C ATOM 25 N ARG A 1 12.987 -1.119 1.495 0.00 0.00 -0.304 N ATOM 26 H ARG A 1 12.263 -1.730 1.127 0.00 0.00 +0.149 HD ATOM 27 O UNK A 0 15.191 -1.026 2.124 0.00 0.00 -0.276 OA ENDBRANCH 22 25 BRANCH 22 28 ATOM 28 CB ARG A 1 13.076 1.337 1.942 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 CG ARG A 1 12.906 1.682 0.460 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 CD ARG A 1 13.432 3.090 0.183 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 NE ARG A 1 13.253 3.419 -1.225 0.00 0.00 -0.253 NA ATOM 32 CZ ARG A 1 14.188 3.162 -2.061 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 NH1 ARG A 1 15.387 2.569 -1.872 0.00 0.00 -0.370 N ATOM 34 HH11 ARG A 1 15.469 2.054 -1.004 0.00 0.00 +0.159 HD ATOM 35 HH12 ARG A 1 15.659 1.985 -2.658 0.00 0.00 +0.159 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 NH2 ARG A 1 14.042 3.511 -3.358 0.00 0.00 -0.370 N ATOM 37 HH21 ARG A 1 14.846 4.002 -3.721 0.00 0.00 +0.159 HD ATOM 38 HH22 ARG A 1 13.211 4.089 -3.458 0.00 0.00 +0.159 HD ENDBRANCH 32 36 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 18 22 ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 39 ATOM 39 CB GLU A 3 7.271 -2.274 -0.422 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 CG GLU A 3 7.422 -2.483 -1.927 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 CD GLU A 3 7.432 -3.952 -2.239 0.00 0.00 +0.305 C ATOM 42 OE1 GLU A 3 6.447 -4.625 -2.490 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 OE2 GLU A 3 8.655 -4.503 -2.153 0.00 0.00 -0.481 OA ATOM 44 HE2 GLU A 3 8.519 -5.456 -2.332 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 11 39 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 45 ATOM 45 CB VAL A 4 2.463 -2.978 0.578 0.00 0.00 +0.012 C ATOM 46 CG2 VAL A 4 1.624 -4.169 0.098 0.00 0.00 +0.009 C ATOM 47 CG1 VAL A 4 1.752 -2.292 1.746 0.00 0.00 +0.009 C ENDBRANCH 6 45 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C HIS A 5 -1.435 0.300 -0.349 0.00 0.00 +0.234 C ATOM 49 N LEU A 6 -2.259 1.402 -0.500 0.00 0.00 -0.302 N ATOM 50 H LEU A 6 -2.103 2.008 -1.295 0.00 0.00 +0.150 HD ATOM 51 O HIS A 5 -1.746 -0.664 0.350 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 CA LEU A 6 -3.615 1.386 0.044 0.00 0.00 +0.159 C BRANCH 52 53 ATOM 53 C LEU A 6 -4.503 0.518 -0.881 0.00 0.00 +0.234 C ATOM 54 N ARG A 7 -5.722 0.165 -0.355 0.00 0.00 -0.302 N ATOM 55 H ARG A 7 -6.030 0.581 0.515 0.00 0.00 +0.150 HD ATOM 56 O LEU A 6 -4.129 0.162 -1.999 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 CA ARG A 7 -6.638 -0.744 -1.046 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C ARG A 7 -7.982 -0.005 -1.204 0.00 0.00 +0.234 C ATOM 59 N LYS A 8 -8.841 -0.085 -0.127 0.00 0.00 -0.302 N ATOM 60 H LYS A 8 -8.470 -0.439 0.746 0.00 0.00 +0.150 HD ATOM 61 O ARG A 7 -8.221 0.710 -2.176 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 CA LYS A 8 -9.966 0.839 -0.010 0.00 0.00 +0.159 C BRANCH 62 63 ATOM 63 C LYS A 8 -9.463 2.064 0.784 0.00 0.00 +0.234 C ATOM 64 N UNK A 9 -10.291 3.156 0.740 0.00 0.00 -0.301 N ATOM 65 H UNK A 9 -11.117 3.150 0.144 0.00 0.00 +0.150 HD ATOM 66 O LYS A 8 -8.409 2.063 1.423 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C UNK A 9 -9.983 4.431 1.391 0.00 0.00 +0.184 C BRANCH 67 68 ATOM 68 C UNK A 9 -11.228 5.319 1.283 0.00 0.00 +0.233 C ATOM 69 O UNK A 9 -12.188 5.025 0.575 0.00 0.00 -0.274 OA ATOM 70 N UNK A 9 -11.222 6.468 2.010 0.00 0.00 -0.328 N ATOM 71 H UNK A 9 -12.055 7.042 1.987 0.00 0.00 +0.145 HD ATOM 72 H UNK A 9 -10.523 6.669 2.713 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C UNK A 9 -8.772 5.131 0.758 0.00 0.00 +0.187 C BRANCH 73 74 ATOM 74 O UNK A 9 -7.537 4.630 1.268 0.00 0.00 -0.393 OA ATOM 75 H UNK A 9 -7.629 3.661 1.359 0.00 0.00 +0.209 HD ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 76 ATOM 76 CB LYS A 8 -11.159 0.180 0.695 0.00 0.00 +0.032 C BRANCH 76 77 ATOM 77 CG LYS A 8 -12.176 -0.417 -0.287 0.00 0.00 +0.003 C BRANCH 77 78 ATOM 78 CD LYS A 8 -11.616 -1.568 -1.129 0.00 0.00 +0.015 C BRANCH 78 79 ATOM 79 CE LYS A 8 -12.660 -2.191 -2.061 0.00 0.00 +0.077 C BRANCH 79 80 ATOM 80 NZ LYS A 8 -13.073 -1.283 -3.127 0.00 0.00 -0.330 NA ATOM 81 HZ1 LYS A 8 -12.246 -0.921 -3.604 0.00 0.00 +0.118 HD ATOM 82 HZ2 LYS A 8 -13.562 -0.481 -2.733 0.00 0.00 +0.118 HD ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 62 76 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 83 ATOM 83 CB ARG A 7 -6.689 -2.079 -0.299 0.00 0.00 +0.033 C BRANCH 83 84 ATOM 84 CG ARG A 7 -7.572 -3.123 -0.986 0.00 0.00 +0.026 C BRANCH 84 85 ATOM 85 CD ARG A 7 -7.733 -4.367 -0.118 0.00 0.00 +0.145 C BRANCH 85 86 ATOM 86 NE ARG A 7 -8.628 -4.051 0.999 0.00 0.00 -0.253 NA ATOM 87 CZ ARG A 7 -8.215 -4.176 2.204 0.00 0.00 +0.188 C BRANCH 87 88 ATOM 88 NH2 ARG A 7 -7.029 -4.585 2.697 0.00 0.00 -0.370 N ATOM 89 HH21 ARG A 7 -7.125 -5.113 3.560 0.00 0.00 +0.159 HD ATOM 90 HH22 ARG A 7 -6.432 -5.084 2.051 0.00 0.00 +0.159 HD ENDBRANCH 87 88 BRANCH 87 91 ATOM 91 NH1 ARG A 7 -9.050 -3.871 3.222 0.00 0.00 -0.370 N ATOM 92 HH11 ARG A 7 -9.896 -3.432 2.870 0.00 0.00 +0.159 HD ATOM 93 HH12 ARG A 7 -8.609 -3.300 3.932 0.00 0.00 +0.159 HD ENDBRANCH 87 91 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 57 83 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 94 ATOM 94 CB LEU A 6 -4.189 2.804 0.158 0.00 0.00 +0.034 C BRANCH 94 95 ATOM 95 CG LEU A 6 -3.351 3.770 1.017 0.00 0.00 -0.015 C ATOM 96 CD2 LEU A 6 -3.942 5.179 0.947 0.00 0.00 +0.007 C ATOM 97 CD1 LEU A 6 -3.267 3.315 2.470 0.00 0.00 +0.007 C ENDBRANCH 94 95 ENDBRANCH 52 94 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 98 ATOM 98 CB HIS A 5 -0.301 0.436 -2.645 0.00 0.00 +0.086 C BRANCH 98 99 ATOM 99 CG HIS A 5 -0.794 -0.848 -3.229 0.00 0.00 +0.038 A ATOM 100 ND1 HIS A 5 -2.117 -1.223 -3.259 0.00 0.00 -0.348 N ATOM 101 HD1 HIS A 5 -2.915 -0.700 -2.901 0.00 0.00 +0.166 HD ATOM 102 CE1 HIS A 5 -2.179 -2.457 -3.845 0.00 0.00 +0.196 A ATOM 103 NE2 HIS A 5 -0.987 -2.892 -4.183 0.00 0.00 -0.244 NA ATOM 104 CD2 HIS A 5 -0.122 -1.893 -3.827 0.00 0.00 +0.133 A ENDBRANCH 98 99 ENDBRANCH 1 98 TORSDOF 46