REMARK Name = BDB058198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 9 6.886 -4.509 -0.259 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C HIS A 9 5.563 -4.292 0.532 0.00 0.00 +0.234 C ATOM 3 N ALA A 10 5.482 -4.892 1.765 0.00 0.00 -0.303 N ATOM 4 H ALA A 10 6.186 -5.559 2.044 0.00 0.00 +0.149 HD ATOM 5 O HIS A 9 4.634 -3.626 0.073 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA ALA A 10 4.479 -4.504 2.752 0.00 0.00 +0.156 C ATOM 7 CB ALA A 10 4.090 -5.703 3.606 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C ALA A 10 4.989 -3.344 3.649 0.00 0.00 +0.234 C ATOM 9 N TYR A 11 5.834 -2.447 2.999 0.00 0.00 -0.302 N ATOM 10 H TYR A 11 5.703 -2.415 1.993 0.00 0.00 +0.150 HD ATOM 11 O ALA A 10 4.567 -3.152 4.785 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 CA TYR A 11 6.134 -1.138 3.571 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C TYR A 11 5.223 -0.135 2.805 0.00 0.00 +0.234 C ATOM 14 N LEU A 12 5.262 1.169 3.251 0.00 0.00 -0.302 N ATOM 15 H LEU A 12 5.851 1.419 4.038 0.00 0.00 +0.150 HD ATOM 16 O TYR A 11 4.476 -0.523 1.913 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA LEU A 12 4.312 2.178 2.763 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LEU A 12 2.897 1.717 3.218 0.00 0.00 +0.237 C ATOM 19 N PRO A 13 2.657 1.707 4.583 0.00 0.00 -0.288 N ATOM 20 CA PRO A 13 1.637 0.822 5.131 0.00 0.00 +0.162 C ATOM 21 CB PRO A 13 1.950 0.745 6.633 0.00 0.00 +0.033 C ATOM 22 CG PRO A 13 2.679 2.057 6.910 0.00 0.00 +0.021 C ATOM 23 CD PRO A 13 3.479 2.277 5.629 0.00 0.00 +0.109 C ATOM 24 O LEU A 12 2.065 1.267 2.432 0.00 0.00 -0.274 OA BRANCH 20 25 ATOM 25 C PRO A 13 0.202 1.352 4.920 0.00 0.00 +0.234 C ATOM 26 N SER A 14 -0.788 0.454 4.617 0.00 0.00 -0.301 N ATOM 27 H SER A 14 -1.714 0.877 4.521 0.00 0.00 +0.150 HD ATOM 28 O PRO A 13 -0.096 2.535 5.105 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 CA SER A 14 -0.669 -0.904 4.077 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 C SER A 14 -1.806 -1.124 3.054 0.00 0.00 +0.236 C ATOM 31 N ARG A 15 -1.672 -2.237 2.234 0.00 0.00 -0.302 N ATOM 32 H ARG A 15 -0.983 -2.939 2.491 0.00 0.00 +0.150 HD ATOM 33 O SER A 14 -2.746 -0.335 2.943 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 CA ARG A 15 -2.764 -2.629 1.336 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C ARG A 15 -2.723 -4.155 1.136 0.00 0.00 +0.234 C ATOM 36 N GLY A 16 -1.917 -4.772 0.231 0.00 0.00 -0.305 N ATOM 37 H GLY A 16 -1.988 -5.780 0.358 0.00 0.00 +0.149 HD ATOM 38 O ARG A 15 -3.371 -4.898 1.873 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 CA GLY A 16 -0.650 -4.334 -0.334 0.00 0.00 +0.200 C BRANCH 39 40 ATOM 40 C GLY A 16 -0.351 -5.421 -1.375 0.00 0.00 +0.231 C ATOM 41 N GLY A 17 -1.046 -5.296 -2.560 0.00 0.00 -0.305 N ATOM 42 H GLY A 17 -1.505 -4.423 -2.780 0.00 0.00 +0.149 HD ATOM 43 O GLY A 16 0.338 -6.403 -1.109 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 CA GLY A 17 -1.410 -6.446 -3.371 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 C GLY A 17 -0.927 -6.377 -4.811 0.00 0.00 +0.231 C ATOM 46 N VAL A 18 -1.891 -5.995 -5.729 0.00 0.00 -0.301 N ATOM 47 H VAL A 18 -2.689 -5.444 -5.392 0.00 0.00 +0.150 HD ATOM 48 O GLY A 17 0.234 -6.632 -5.138 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 CA VAL A 18 -1.572 -5.907 -7.155 0.00 0.00 +0.184 C BRANCH 49 50 ATOM 50 CB VAL A 18 -2.777 -6.273 -8.057 0.00 0.00 +0.014 C ATOM 51 CG2 VAL A 18 -3.927 -5.269 -7.991 0.00 0.00 +0.009 C ATOM 52 CG1 VAL A 18 -3.311 -7.676 -7.749 0.00 0.00 +0.009 C ENDBRANCH 49 50 BRANCH 49 53 ATOM 53 C VAL A 18 -0.982 -4.531 -7.507 0.00 0.00 +0.326 C ATOM 54 O VAL A 18 -1.009 -3.516 -6.817 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 OXT VAL A 18 -0.374 -4.524 -8.722 0.00 0.00 -0.479 OA ATOM 56 HXT VAL A 18 0.038 -3.636 -8.780 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 49 53 ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 57 ATOM 57 CB ARG A 15 -2.847 -1.743 0.085 0.00 0.00 +0.033 C BRANCH 57 58 ATOM 58 CG ARG A 15 -4.059 -2.013 -0.812 0.00 0.00 +0.023 C BRANCH 58 59 ATOM 59 CD ARG A 15 -3.761 -3.000 -1.943 0.00 0.00 +0.115 C BRANCH 59 60 ATOM 60 NE ARG A 15 -4.903 -3.166 -2.826 0.00 0.00 -0.356 N ATOM 61 HE ARG A 15 -5.812 -3.111 -2.381 0.00 0.00 +0.162 HD BRANCH 60 62 ATOM 62 CZ ARG A 15 -4.852 -3.974 -3.906 0.00 0.00 +0.188 C ATOM 63 NH1 ARG A 15 -3.831 -4.213 -4.649 0.00 0.00 -0.269 NA ATOM 64 HH1 ARG A 15 -3.107 -3.529 -4.389 0.00 0.00 +0.190 HD BRANCH 62 65 ATOM 65 NH2 ARG A 15 -6.024 -4.599 -4.158 0.00 0.00 -0.370 N ATOM 66 HH21 ARG A 15 -5.890 -5.268 -4.908 0.00 0.00 +0.159 HD ATOM 67 HH22 ARG A 15 -6.461 -5.043 -3.368 0.00 0.00 +0.159 HD ENDBRANCH 62 65 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 34 57 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 68 ATOM 68 CB SER A 14 -0.733 -1.961 5.192 0.00 0.00 +0.187 C BRANCH 68 69 ATOM 69 OG SER A 14 -1.961 -1.861 5.914 0.00 0.00 -0.393 OA ATOM 70 H SER A 14 -1.903 -2.469 6.677 0.00 0.00 +0.209 HD ENDBRANCH 68 69 ENDBRANCH 29 68 ENDBRANCH 26 29 ENDBRANCH 20 25 ENDBRANCH 17 18 BRANCH 17 71 ATOM 71 CB LEU A 12 4.473 2.424 1.258 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 CG LEU A 12 4.179 3.864 0.795 0.00 0.00 -0.015 C ATOM 73 CD2 LEU A 12 4.309 3.946 -0.731 0.00 0.00 +0.007 C ATOM 74 CD1 LEU A 12 5.112 4.903 1.421 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 17 71 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 75 ATOM 75 CB TYR A 11 7.634 -0.809 3.450 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 CG TYR A 11 8.077 0.349 4.317 0.00 0.00 -0.045 A ATOM 77 CD2 TYR A 11 8.658 1.492 3.753 0.00 0.00 +0.007 A ATOM 78 CE2 TYR A 11 8.981 2.593 4.547 0.00 0.00 +0.045 A ATOM 79 CZ TYR A 11 8.719 2.556 5.916 0.00 0.00 +0.117 A ATOM 80 CE1 TYR A 11 8.165 1.428 6.502 0.00 0.00 +0.045 A ATOM 81 CD1 TYR A 11 7.870 0.312 5.709 0.00 0.00 +0.007 A BRANCH 79 82 ATOM 82 OH TYR A 11 9.000 3.613 6.719 0.00 0.00 -0.507 OA ATOM 83 HH TYR A 11 9.631 4.199 6.268 0.00 0.00 +0.292 HD ENDBRANCH 79 82 ENDBRANCH 75 76 ENDBRANCH 12 75 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 85 ATOM 84 C HIS A 8 7.053 -2.265 -1.345 0.00 0.00 +0.234 C ATOM 85 N HIS A 9 6.823 -3.636 -1.440 0.00 0.00 -0.302 N ATOM 86 H HIS A 9 6.123 -3.893 -2.122 0.00 0.00 +0.150 HD ATOM 87 O HIS A 8 7.492 -1.725 -0.332 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 CA HIS A 8 6.756 -1.516 -2.658 0.00 0.00 +0.165 C BRANCH 88 90 ATOM 89 C LEU A 7 4.421 -0.652 -2.394 0.00 0.00 +0.234 C ATOM 90 N HIS A 8 5.318 -1.543 -2.943 0.00 0.00 -0.302 N ATOM 91 H HIS A 8 4.968 -2.332 -3.466 0.00 0.00 +0.150 HD ATOM 92 O LEU A 7 4.764 0.182 -1.556 0.00 0.00 -0.274 OA BRANCH 89 93 ATOM 93 CA LEU A 7 2.936 -0.753 -2.853 0.00 0.00 +0.159 C BRANCH 93 95 ATOM 94 C ILE A 6 0.985 0.785 -2.472 0.00 0.00 +0.234 C ATOM 95 N LEU A 7 2.339 0.530 -2.462 0.00 0.00 -0.302 N ATOM 96 H LEU A 7 2.959 1.163 -1.948 0.00 0.00 +0.150 HD ATOM 97 O ILE A 6 0.154 -0.088 -2.722 0.00 0.00 -0.274 OA BRANCH 94 98 ATOM 98 CA ILE A 6 0.627 2.260 -2.174 0.00 0.00 +0.162 C BRANCH 98 99 ATOM 99 N ILE A 6 -0.485 2.679 -3.016 0.00 0.00 -0.302 N ATOM 100 H ILE A 6 -1.320 2.100 -3.011 0.00 0.00 +0.150 HD ATOM 101 C PRO A 5 -0.486 3.858 -3.724 0.00 0.00 +0.234 C ATOM 102 O PRO A 5 0.487 4.619 -3.746 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 CA PRO A 5 -1.833 4.203 -4.401 0.00 0.00 +0.162 C ATOM 104 N PRO A 5 -2.458 5.304 -3.667 0.00 0.00 -0.288 N ATOM 105 C LEU A 4 -3.235 5.091 -2.545 0.00 0.00 +0.237 C ATOM 106 O LEU A 4 -3.471 3.945 -2.140 0.00 0.00 -0.274 OA ATOM 107 CD PRO A 5 -2.399 6.543 -4.421 0.00 0.00 +0.109 C ATOM 108 CG PRO A 5 -1.475 6.263 -5.600 0.00 0.00 +0.021 C ATOM 109 CB PRO A 5 -1.607 4.760 -5.810 0.00 0.00 +0.033 C BRANCH 105 110 ATOM 110 CA LEU A 4 -3.728 6.348 -1.773 0.00 0.00 +0.159 C BRANCH 110 111 ATOM 111 N LEU A 4 -4.922 6.004 -0.999 0.00 0.00 -0.302 N ATOM 112 H LEU A 4 -4.789 5.253 -0.326 0.00 0.00 +0.150 HD ATOM 113 C GLN A 3 -6.170 6.046 -1.590 0.00 0.00 +0.234 C ATOM 114 O GLN A 3 -6.345 6.480 -2.721 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 CA GLN A 3 -7.318 5.498 -0.727 0.00 0.00 +0.159 C BRANCH 115 116 ATOM 116 N GLN A 3 -7.186 4.048 -0.544 0.00 0.00 -0.302 N ATOM 117 H GLN A 3 -7.867 3.490 -1.034 0.00 0.00 +0.150 HD ATOM 118 C LEU A 2 -6.322 3.439 0.339 0.00 0.00 +0.234 C ATOM 119 O LEU A 2 -5.472 4.087 0.969 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 CA LEU A 2 -6.416 1.896 0.458 0.00 0.00 +0.159 C BRANCH 120 121 ATOM 121 N LEU A 2 -5.832 1.540 1.756 0.00 0.00 -0.303 N ATOM 122 H LEU A 2 -4.839 1.728 1.831 0.00 0.00 +0.149 HD ATOM 123 C SER A 1 -6.515 1.772 2.940 0.00 0.00 +0.233 C ATOM 124 O SER A 1 -7.668 2.230 2.994 0.00 0.00 -0.274 OA BRANCH 123 125 ATOM 125 CA SER A 1 -5.684 1.470 4.214 0.00 0.00 +0.163 C BRANCH 125 126 ATOM 126 N SER A 1 -6.387 2.022 5.409 0.00 0.00 -0.318 NA ATOM 127 H1 SER A 1 -7.376 1.748 5.295 0.00 0.00 +0.119 HD ATOM 128 H2 SER A 1 -6.413 3.037 5.287 0.00 0.00 +0.119 HD ENDBRANCH 125 126 BRANCH 125 129 ATOM 129 CB SER A 1 -5.455 -0.041 4.349 0.00 0.00 +0.183 C BRANCH 129 130 ATOM 130 OG SER A 1 -6.619 -0.690 4.880 0.00 0.00 -0.393 OA ATOM 131 H SER A 1 -6.734 -0.289 5.759 0.00 0.00 +0.209 HD ENDBRANCH 129 130 ENDBRANCH 125 129 ENDBRANCH 123 125 ENDBRANCH 120 121 BRANCH 120 132 ATOM 132 CB LEU A 2 -7.816 1.281 0.263 0.00 0.00 +0.034 C BRANCH 132 133 ATOM 133 CG LEU A 2 -8.126 0.843 -1.183 0.00 0.00 -0.015 C ATOM 134 CD2 LEU A 2 -7.362 -0.420 -1.567 0.00 0.00 +0.007 C ATOM 135 CD1 LEU A 2 -9.630 0.587 -1.358 0.00 0.00 +0.007 C ENDBRANCH 132 133 ENDBRANCH 120 132 ENDBRANCH 118 120 ENDBRANCH 115 116 BRANCH 115 136 ATOM 136 CB GLN A 3 -7.505 6.314 0.566 0.00 0.00 +0.041 C BRANCH 136 137 ATOM 137 CG GLN A 3 -8.356 5.657 1.655 0.00 0.00 +0.098 C BRANCH 137 138 ATOM 138 CD GLN A 3 -9.660 5.078 1.153 0.00 0.00 +0.211 C ATOM 139 OE1 GLN A 3 -10.266 5.482 0.169 0.00 0.00 -0.276 OA ATOM 140 NE2 GLN A 3 -10.159 4.060 1.913 0.00 0.00 -0.329 N ATOM 141 HE21 GLN A 3 -9.563 3.538 2.558 0.00 0.00 +0.145 HD ATOM 142 HE22 GLN A 3 -10.988 3.587 1.572 0.00 0.00 +0.145 HD ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 115 136 ENDBRANCH 113 115 ENDBRANCH 110 111 BRANCH 110 143 ATOM 143 CB LEU A 4 -2.596 6.826 -0.845 0.00 0.00 +0.034 C BRANCH 143 144 ATOM 144 CG LEU A 4 -2.711 8.299 -0.384 0.00 0.00 -0.015 C ATOM 145 CD2 LEU A 4 -1.467 8.671 0.436 0.00 0.00 +0.007 C ATOM 146 CD1 LEU A 4 -3.968 8.581 0.434 0.00 0.00 +0.007 C ENDBRANCH 143 144 ENDBRANCH 110 143 ENDBRANCH 105 110 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 147 ATOM 147 CB ILE A 6 0.357 2.505 -0.671 0.00 0.00 +0.015 C ATOM 148 CG2 ILE A 6 0.336 4.014 -0.372 0.00 0.00 +0.010 C BRANCH 147 150 ATOM 149 CD1 ILE A 6 -1.250 2.005 1.270 0.00 0.00 +0.004 C ATOM 150 CG1 ILE A 6 -0.961 1.834 -0.210 0.00 0.00 +0.002 C ENDBRANCH 147 150 ENDBRANCH 98 147 ENDBRANCH 94 98 ENDBRANCH 93 95 BRANCH 93 151 ATOM 151 CB LEU A 7 2.788 -0.953 -4.376 0.00 0.00 +0.034 C BRANCH 151 152 ATOM 152 CG LEU A 7 2.554 -2.412 -4.822 0.00 0.00 -0.015 C ATOM 153 CD2 LEU A 7 1.212 -2.964 -4.344 0.00 0.00 +0.007 C ATOM 154 CD1 LEU A 7 2.643 -2.498 -6.349 0.00 0.00 +0.007 C ENDBRANCH 151 152 ENDBRANCH 93 151 ENDBRANCH 89 93 ENDBRANCH 88 90 BRANCH 88 155 ATOM 155 CB HIS A 8 7.396 -0.115 -2.693 0.00 0.00 +0.086 C BRANCH 155 156 ATOM 156 CG HIS A 8 8.882 -0.154 -2.772 0.00 0.00 +0.038 A ATOM 157 ND1 HIS A 8 9.686 0.471 -1.840 0.00 0.00 -0.348 N ATOM 158 HD1 HIS A 8 9.376 0.976 -1.016 0.00 0.00 +0.166 HD ATOM 159 CE1 HIS A 8 10.984 0.275 -2.211 0.00 0.00 +0.196 A ATOM 160 NE2 HIS A 8 11.065 -0.462 -3.303 0.00 0.00 -0.244 NA ATOM 161 CD2 HIS A 8 9.768 -0.714 -3.669 0.00 0.00 +0.133 A ENDBRANCH 155 156 ENDBRANCH 88 155 ENDBRANCH 84 88 ENDBRANCH 1 85 BRANCH 1 162 ATOM 162 CB HIS A 9 8.170 -4.301 0.565 0.00 0.00 +0.086 C BRANCH 162 163 ATOM 163 CG HIS A 9 8.626 -5.518 1.308 0.00 0.00 +0.038 A ATOM 164 ND1 HIS A 9 9.200 -6.604 0.704 0.00 0.00 -0.348 N ATOM 165 HD1 HIS A 9 9.424 -6.708 -0.278 0.00 0.00 +0.166 HD ATOM 166 CE1 HIS A 9 9.461 -7.524 1.687 0.00 0.00 +0.196 A ATOM 167 NE2 HIS A 9 9.110 -7.080 2.872 0.00 0.00 -0.244 NA ATOM 168 CD2 HIS A 9 8.632 -5.813 2.660 0.00 0.00 +0.133 A ENDBRANCH 162 163 ENDBRANCH 1 162 TORSDOF 66