REMARK Name = BDB055191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 6 0.951 1.857 0.077 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N TRP A 6 0.119 0.789 -0.527 0.00 0.00 -0.302 N ATOM 3 H TRP A 6 -0.399 0.221 0.139 0.00 0.00 +0.150 HD ATOM 4 C HIS A 5 0.583 0.049 -1.597 0.00 0.00 +0.234 C ATOM 5 O HIS A 5 1.371 0.497 -2.431 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA HIS A 5 -0.076 -1.344 -1.788 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N HIS A 5 -0.744 -1.855 -0.574 0.00 0.00 -0.302 N ATOM 8 H HIS A 5 -1.623 -2.337 -0.737 0.00 0.00 +0.150 HD ATOM 9 C GLU A 4 0.039 -2.415 0.420 0.00 0.00 +0.234 C ATOM 10 O GLU A 4 1.250 -2.210 0.468 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA GLU A 4 -0.720 -3.245 1.488 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N GLU A 4 0.242 -4.010 2.286 0.00 0.00 -0.302 N ATOM 13 H GLU A 4 0.858 -3.470 2.884 0.00 0.00 +0.150 HD ATOM 14 C PHE A 3 0.718 -5.211 1.791 0.00 0.00 +0.234 C ATOM 15 O PHE A 3 0.186 -5.728 0.804 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA PHE A 3 1.870 -5.925 2.558 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 N PHE A 3 2.690 -6.758 1.654 0.00 0.00 -0.302 N ATOM 18 H PHE A 3 2.993 -7.642 2.045 0.00 0.00 +0.150 HD ATOM 19 C THR A 2 3.485 -6.429 0.588 0.00 0.00 +0.236 C ATOM 20 O THR A 2 4.295 -7.287 0.229 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA THR A 2 3.230 -5.141 -0.228 0.00 0.00 +0.187 C BRANCH 21 22 ATOM 22 N THR A 2 3.285 -3.908 0.563 0.00 0.00 -0.301 N ATOM 23 H THR A 2 2.678 -3.175 0.198 0.00 0.00 +0.150 HD ATOM 24 C GLU A 1 4.486 -3.441 1.071 0.00 0.00 +0.231 C ATOM 25 O GLU A 1 5.454 -4.168 1.259 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 CA GLU A 1 4.478 -1.917 1.376 0.00 0.00 +0.138 C BRANCH 26 27 ATOM 27 N GLU A 1 3.315 -1.563 2.229 0.00 0.00 -0.320 NA ATOM 28 H1 GLU A 1 3.117 -0.557 2.086 0.00 0.00 +0.119 HD ATOM 29 H2 GLU A 1 2.479 -1.951 1.759 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 CB GLU A 1 5.786 -1.438 2.023 0.00 0.00 +0.039 C BRANCH 30 31 ATOM 31 CG GLU A 1 5.987 -1.910 3.465 0.00 0.00 +0.122 C BRANCH 31 32 ATOM 32 CD GLU A 1 5.479 -0.913 4.481 0.00 0.00 +0.305 C ATOM 33 OE1 GLU A 1 6.209 -0.221 5.178 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 OE2 GLU A 1 4.134 -0.844 4.560 0.00 0.00 -0.481 OA ATOM 35 HE2 GLU A 1 3.705 -1.357 3.824 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 36 ATOM 36 CB THR A 2 4.103 -5.016 -1.502 0.00 0.00 +0.141 C ATOM 37 CG2 THR A 2 3.812 -6.091 -2.550 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 OG1 THR A 2 3.843 -3.725 -2.106 0.00 0.00 -0.390 OA ATOM 39 HG1 THR A 2 3.202 -3.847 -2.827 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 21 36 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 40 ATOM 40 CB PHE A 3 2.749 -5.081 3.498 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 CG PHE A 3 2.337 -4.919 4.949 0.00 0.00 -0.045 A ATOM 42 CD2 PHE A 3 3.249 -4.281 5.811 0.00 0.00 +0.004 A ATOM 43 CE2 PHE A 3 2.956 -4.084 7.160 0.00 0.00 +0.000 A ATOM 44 CZ PHE A 3 1.747 -4.532 7.682 0.00 0.00 +0.000 A ATOM 45 CE1 PHE A 3 0.832 -5.164 6.843 0.00 0.00 +0.000 A ATOM 46 CD1 PHE A 3 1.123 -5.355 5.489 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 16 40 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 47 ATOM 47 CB GLU A 4 -1.572 -2.309 2.351 0.00 0.00 +0.043 C BRANCH 47 48 ATOM 48 CG GLU A 4 -2.453 -3.054 3.356 0.00 0.00 +0.123 C BRANCH 48 49 ATOM 49 CD GLU A 4 -1.756 -3.451 4.626 0.00 0.00 +0.305 C ATOM 50 OE1 GLU A 4 -2.030 -4.429 5.300 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 OE2 GLU A 4 -0.832 -2.563 5.042 0.00 0.00 -0.481 OA ATOM 52 HE2 GLU A 4 -0.471 -2.959 5.870 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 11 47 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 53 ATOM 53 CB HIS A 5 -1.047 -1.237 -2.970 0.00 0.00 +0.088 C BRANCH 53 54 ATOM 54 CG HIS A 5 -1.463 -2.561 -3.499 0.00 0.00 +0.061 A ATOM 55 ND1 HIS A 5 -0.524 -3.527 -3.771 0.00 0.00 -0.241 NA ATOM 56 CE1 HIS A 5 -1.196 -4.554 -4.239 0.00 0.00 +0.196 A ATOM 57 NE2 HIS A 5 -2.536 -4.294 -4.281 0.00 0.00 -0.351 N ATOM 58 HE2 HIS A 5 -3.252 -4.930 -4.609 0.00 0.00 +0.166 HD ATOM 59 CD2 HIS A 5 -2.722 -3.019 -3.818 0.00 0.00 +0.107 A ENDBRANCH 53 54 ENDBRANCH 6 53 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 62 ATOM 60 N TRP A 7 0.587 2.524 2.482 0.00 0.00 -0.302 N ATOM 61 H TRP A 7 0.472 3.487 2.189 0.00 0.00 +0.150 HD ATOM 62 C TRP A 6 0.958 1.544 1.603 0.00 0.00 +0.234 C ATOM 63 O TRP A 6 1.207 0.403 2.005 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 CA TRP A 7 0.524 2.346 3.944 0.00 0.00 +0.163 C BRANCH 64 67 ATOM 65 N SER A 8 -1.930 2.770 3.643 0.00 0.00 -0.301 N ATOM 66 H SER A 8 -2.733 3.208 4.091 0.00 0.00 +0.150 HD ATOM 67 C TRP A 7 -0.826 2.899 4.462 0.00 0.00 +0.234 C ATOM 68 O TRP A 7 -1.003 3.340 5.596 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 CA SER A 8 -2.301 1.456 3.097 0.00 0.00 +0.184 C BRANCH 69 72 ATOM 70 N GLN A 9 -3.361 2.807 1.329 0.00 0.00 -0.302 N ATOM 71 H GLN A 9 -2.993 3.605 1.840 0.00 0.00 +0.150 HD ATOM 72 C SER A 8 -3.046 1.543 1.755 0.00 0.00 +0.236 C ATOM 73 O SER A 8 -3.372 0.533 1.128 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 CA GLN A 9 -4.281 3.067 0.228 0.00 0.00 +0.159 C BRANCH 74 77 ATOM 75 N LEU A 10 -3.733 3.740 -2.111 0.00 0.00 -0.302 N ATOM 76 H LEU A 10 -3.466 4.553 -2.667 0.00 0.00 +0.150 HD ATOM 77 C GLN A 9 -3.636 4.039 -0.772 0.00 0.00 +0.234 C ATOM 78 O GLN A 9 -3.095 5.083 -0.411 0.00 0.00 -0.274 OA BRANCH 75 79 ATOM 79 CA LEU A 10 -3.131 2.519 -2.658 0.00 0.00 +0.159 C BRANCH 79 82 ATOM 80 N LEU A 11 -1.492 1.921 -4.391 0.00 0.00 -0.302 N ATOM 81 H LEU A 11 -0.813 1.774 -3.651 0.00 0.00 +0.150 HD ATOM 82 C LEU A 10 -2.509 2.796 -4.055 0.00 0.00 +0.234 C ATOM 83 O LEU A 10 -2.941 3.668 -4.799 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 CA LEU A 11 -0.970 1.771 -5.757 0.00 0.00 +0.159 C BRANCH 84 85 ATOM 85 C LEU A 11 0.077 2.843 -6.131 0.00 0.00 +0.234 C ATOM 86 N SER A 12 1.328 2.415 -6.521 0.00 0.00 -0.299 N ATOM 87 H SER A 12 1.806 3.233 -6.902 0.00 0.00 +0.150 HD ATOM 88 O LEU A 11 -0.158 4.051 -6.141 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 CA SER A 12 2.260 1.728 -5.605 0.00 0.00 +0.207 C BRANCH 89 90 ATOM 90 C SER A 12 3.686 2.169 -5.998 0.00 0.00 +0.328 C ATOM 91 O SER A 12 3.907 3.094 -6.774 0.00 0.00 -0.249 OA BRANCH 90 92 ATOM 92 OXT SER A 12 4.690 1.486 -5.402 0.00 0.00 -0.479 OA ATOM 93 HXT SER A 12 4.374 0.744 -4.828 0.00 0.00 +0.295 HD ENDBRANCH 90 92 ENDBRANCH 89 90 BRANCH 89 94 ATOM 94 CB SER A 12 2.213 0.199 -5.636 0.00 0.00 +0.189 C BRANCH 94 95 ATOM 95 OG SER A 12 2.956 -0.305 -4.514 0.00 0.00 -0.393 OA ATOM 96 H SER A 12 2.445 -0.074 -3.704 0.00 0.00 +0.209 HD ENDBRANCH 94 95 ENDBRANCH 89 94 ENDBRANCH 86 89 ENDBRANCH 84 85 BRANCH 84 97 ATOM 97 CB LEU A 11 -2.087 1.685 -6.822 0.00 0.00 +0.034 C BRANCH 97 99 ATOM 98 CD1 LEU A 11 -1.982 -0.801 -7.389 0.00 0.00 +0.007 C ATOM 99 CG LEU A 11 -1.904 0.627 -7.932 0.00 0.00 -0.015 C ATOM 100 CD2 LEU A 11 -0.633 0.821 -8.754 0.00 0.00 +0.007 C ENDBRANCH 97 99 ENDBRANCH 84 97 ENDBRANCH 80 84 ENDBRANCH 79 82 BRANCH 79 101 ATOM 101 CB LEU A 10 -4.072 1.299 -2.740 0.00 0.00 +0.034 C BRANCH 101 102 ATOM 102 CG LEU A 10 -5.567 1.565 -3.016 0.00 0.00 -0.015 C ATOM 103 CD2 LEU A 10 -5.818 2.213 -4.374 0.00 0.00 +0.007 C ATOM 104 CD1 LEU A 10 -6.340 0.244 -2.926 0.00 0.00 +0.007 C ENDBRANCH 101 102 ENDBRANCH 79 101 ENDBRANCH 75 79 ENDBRANCH 74 77 BRANCH 74 105 ATOM 105 CB GLN A 9 -5.580 3.694 0.757 0.00 0.00 +0.041 C BRANCH 105 106 ATOM 106 CG GLN A 9 -6.456 2.681 1.493 0.00 0.00 +0.098 C BRANCH 106 107 ATOM 107 CD GLN A 9 -7.586 3.349 2.245 0.00 0.00 +0.211 C ATOM 108 OE1 GLN A 9 -7.739 4.559 2.353 0.00 0.00 -0.276 OA ATOM 109 NE2 GLN A 9 -8.455 2.479 2.834 0.00 0.00 -0.329 N ATOM 110 HE21 GLN A 9 -9.160 2.879 3.443 0.00 0.00 +0.145 HD ATOM 111 HE22 GLN A 9 -8.263 1.488 2.912 0.00 0.00 +0.145 HD ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 74 105 ENDBRANCH 70 74 ENDBRANCH 69 72 BRANCH 69 112 ATOM 112 CB SER A 8 -3.167 0.698 4.115 0.00 0.00 +0.187 C BRANCH 112 113 ATOM 113 OG SER A 8 -4.166 1.567 4.659 0.00 0.00 -0.393 OA ATOM 114 H SER A 8 -3.957 1.695 5.605 0.00 0.00 +0.209 HD ENDBRANCH 112 113 ENDBRANCH 69 112 ENDBRANCH 65 69 ENDBRANCH 64 67 BRANCH 64 115 ATOM 115 CB TRP A 7 1.724 3.000 4.656 0.00 0.00 +0.069 C BRANCH 115 116 ATOM 116 CG TRP A 7 1.959 4.418 4.217 0.00 0.00 -0.020 A ATOM 117 CD2 TRP A 7 2.877 4.862 3.211 0.00 0.00 +0.003 A ATOM 118 CE2 TRP A 7 2.688 6.237 3.055 0.00 0.00 +0.047 A ATOM 119 CZ2 TRP A 7 3.394 6.995 2.114 0.00 0.00 +0.026 A ATOM 120 CH2 TRP A 7 4.330 6.331 1.316 0.00 0.00 +0.002 A ATOM 121 CZ3 TRP A 7 4.555 4.965 1.463 0.00 0.00 +0.001 A ATOM 122 NE1 TRP A 7 1.750 6.625 3.979 0.00 0.00 -0.360 N ATOM 123 HE1 TRP A 7 1.433 7.577 4.110 0.00 0.00 +0.165 HD ATOM 124 CE3 TRP A 7 3.832 4.218 2.398 0.00 0.00 +0.010 A ATOM 125 CD1 TRP A 7 1.300 5.540 4.681 0.00 0.00 +0.087 A ENDBRANCH 115 116 ENDBRANCH 64 115 ENDBRANCH 60 64 ENDBRANCH 1 62 BRANCH 1 126 ATOM 126 CB TRP A 6 0.496 3.283 -0.265 0.00 0.00 +0.069 C BRANCH 126 127 ATOM 127 CG TRP A 6 0.854 3.821 -1.614 0.00 0.00 -0.020 A ATOM 128 CD2 TRP A 6 2.164 3.967 -2.184 0.00 0.00 +0.003 A ATOM 129 CE2 TRP A 6 2.022 4.670 -3.381 0.00 0.00 +0.047 A ATOM 130 CZ2 TRP A 6 3.105 5.027 -4.190 0.00 0.00 +0.026 A ATOM 131 CH2 TRP A 6 4.381 4.649 -3.766 0.00 0.00 +0.002 A ATOM 132 CZ3 TRP A 6 4.564 3.946 -2.581 0.00 0.00 +0.001 A ATOM 133 NE1 TRP A 6 0.681 4.911 -3.557 0.00 0.00 -0.360 N ATOM 134 HE1 TRP A 6 0.279 5.360 -4.375 0.00 0.00 +0.165 HD ATOM 135 CE3 TRP A 6 3.467 3.607 -1.780 0.00 0.00 +0.010 A ATOM 136 CD1 TRP A 6 -0.017 4.460 -2.473 0.00 0.00 +0.087 A ENDBRANCH 126 127 ENDBRANCH 1 126 TORSDOF 54