REMARK Name = BDB053028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 6 2.078 -2.000 0.195 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C HIS A 5 2.081 -0.480 -1.766 0.00 0.00 +0.234 C ATOM 3 N TYR A 6 2.737 -1.047 -0.701 0.00 0.00 -0.302 N ATOM 4 H TYR A 6 3.637 -0.693 -0.388 0.00 0.00 +0.150 HD ATOM 5 O HIS A 5 0.989 -0.894 -2.157 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA HIS A 5 2.777 0.725 -2.439 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C GLU A 4 2.028 0.769 -4.807 0.00 0.00 +0.234 C ATOM 8 N HIS A 5 1.871 1.176 -3.498 0.00 0.00 -0.302 N ATOM 9 H HIS A 5 0.905 1.210 -3.204 0.00 0.00 +0.150 HD ATOM 10 O GLU A 4 3.067 0.270 -5.229 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA GLU A 4 0.736 0.895 -5.663 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C PHE A 3 -0.310 3.026 -4.857 0.00 0.00 +0.234 C ATOM 13 N GLU A 4 -0.323 1.656 -4.982 0.00 0.00 -0.302 N ATOM 14 H GLU A 4 -1.026 1.120 -4.479 0.00 0.00 +0.150 HD ATOM 15 O PHE A 3 0.546 3.731 -5.389 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA PHE A 3 -1.417 3.637 -3.977 0.00 0.00 +0.163 C BRANCH 16 18 ATOM 17 C THR A 2 -1.495 5.752 -2.692 0.00 0.00 +0.236 C ATOM 18 N PHE A 3 -1.033 5.032 -3.760 0.00 0.00 -0.302 N ATOM 19 H PHE A 3 -0.168 5.343 -4.209 0.00 0.00 +0.150 HD ATOM 20 O THR A 2 -2.372 5.321 -1.939 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA THR A 2 -0.939 7.181 -2.527 0.00 0.00 +0.187 C BRANCH 21 23 ATOM 22 C LEU A 1 1.435 7.086 -3.238 0.00 0.00 +0.234 C ATOM 23 N THR A 2 0.147 7.549 -3.452 0.00 0.00 -0.300 N ATOM 24 H THR A 2 0.112 8.512 -3.771 0.00 0.00 +0.150 HD ATOM 25 O LEU A 1 1.679 6.136 -2.497 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA LEU A 1 2.525 7.836 -4.041 0.00 0.00 +0.159 C BRANCH 26 29 ATOM 27 C UNK A 0 4.699 9.252 -1.287 0.00 0.00 +0.109 C ATOM 28 C UNK A 0 3.514 9.108 -2.202 0.00 0.00 +0.211 C ATOM 29 N LEU A 1 3.643 8.135 -3.165 0.00 0.00 -0.304 N ATOM 30 H LEU A 1 4.494 7.588 -3.216 0.00 0.00 +0.149 HD ATOM 31 O UNK A 0 2.508 9.804 -2.089 0.00 0.00 -0.276 OA ENDBRANCH 26 29 BRANCH 26 32 ATOM 32 CB LEU A 1 2.909 7.100 -5.335 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 CG LEU A 1 3.272 5.604 -5.238 0.00 0.00 -0.015 C ATOM 34 CD2 LEU A 1 3.331 5.000 -6.649 0.00 0.00 +0.007 C ATOM 35 CD1 LEU A 1 4.590 5.327 -4.515 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 36 ATOM 36 CB THR A 2 -2.134 8.167 -2.618 0.00 0.00 +0.141 C ATOM 37 CG2 THR A 2 -2.985 8.008 -3.877 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 OG1 THR A 2 -2.975 8.069 -1.467 0.00 0.00 -0.390 OA ATOM 39 HG1 THR A 2 -3.250 7.130 -1.376 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 21 36 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 40 ATOM 40 CB PHE A 3 -2.799 3.543 -4.634 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 CG PHE A 3 -3.445 2.181 -4.527 0.00 0.00 -0.045 A ATOM 42 CD2 PHE A 3 -3.748 1.635 -3.274 0.00 0.00 +0.004 A ATOM 43 CE2 PHE A 3 -4.347 0.377 -3.177 0.00 0.00 +0.000 A ATOM 44 CZ PHE A 3 -4.661 -0.337 -4.332 0.00 0.00 +0.000 A ATOM 45 CE1 PHE A 3 -4.370 0.202 -5.582 0.00 0.00 +0.000 A ATOM 46 CD1 PHE A 3 -3.770 1.459 -5.683 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 16 40 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 47 ATOM 47 CB GLU A 4 1.069 1.362 -7.087 0.00 0.00 +0.043 C BRANCH 47 48 ATOM 48 CG GLU A 4 -0.144 1.349 -8.014 0.00 0.00 +0.123 C BRANCH 48 49 ATOM 49 CD GLU A 4 0.095 2.142 -9.271 0.00 0.00 +0.305 C ATOM 50 OE1 GLU A 4 -0.694 2.910 -9.795 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 OE2 GLU A 4 1.270 1.873 -9.868 0.00 0.00 -0.481 OA ATOM 52 HE2 GLU A 4 1.241 2.406 -10.688 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 11 47 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 53 ATOM 53 CB HIS A 5 3.087 1.881 -1.472 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 CG HIS A 5 1.891 2.515 -0.834 0.00 0.00 +0.038 A ATOM 55 ND1 HIS A 5 1.551 3.836 -0.996 0.00 0.00 -0.348 N ATOM 56 HD1 HIS A 5 1.961 4.512 -1.635 0.00 0.00 +0.166 HD ATOM 57 CE1 HIS A 5 0.474 4.086 -0.192 0.00 0.00 +0.196 A ATOM 58 NE2 HIS A 5 0.093 3.010 0.453 0.00 0.00 -0.244 NA ATOM 59 CD2 HIS A 5 0.934 2.019 0.024 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 6 53 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 60 ATOM 60 C TYR A 6 2.881 -2.060 1.509 0.00 0.00 +0.234 C ATOM 61 N TRP A 7 2.287 -2.696 2.572 0.00 0.00 -0.302 N ATOM 62 H TRP A 7 1.746 -3.507 2.289 0.00 0.00 +0.150 HD ATOM 63 O TYR A 6 4.021 -1.607 1.595 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 CA TRP A 7 1.525 -1.982 3.613 0.00 0.00 +0.163 C BRANCH 64 65 ATOM 65 C TRP A 7 0.035 -1.970 3.207 0.00 0.00 +0.234 C ATOM 66 N ALA A 8 -0.538 -0.821 2.744 0.00 0.00 -0.303 N ATOM 67 H ALA A 8 0.066 -0.068 2.426 0.00 0.00 +0.149 HD ATOM 68 O TRP A 7 -0.589 -3.039 3.165 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA ALA A 8 -1.916 -0.815 2.238 0.00 0.00 +0.156 C ATOM 70 CB ALA A 8 -2.478 0.598 2.209 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 C ALA A 8 -1.879 -1.368 0.805 0.00 0.00 +0.234 C ATOM 72 N GLN A 9 -2.625 -2.438 0.426 0.00 0.00 -0.302 N ATOM 73 H GLN A 9 -2.399 -2.739 -0.517 0.00 0.00 +0.150 HD ATOM 74 O ALA A 8 -1.128 -0.879 -0.042 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 CA GLN A 9 -3.655 -3.201 1.135 0.00 0.00 +0.159 C BRANCH 75 76 ATOM 76 C GLN A 9 -3.254 -4.691 1.262 0.00 0.00 +0.234 C ATOM 77 N LEU A 10 -2.096 -4.897 1.992 0.00 0.00 -0.302 N ATOM 78 H LEU A 10 -1.656 -4.069 2.389 0.00 0.00 +0.150 HD ATOM 79 O GLN A 9 -3.911 -5.616 0.792 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 CA LEU A 10 -1.893 -6.150 2.724 0.00 0.00 +0.159 C BRANCH 80 81 ATOM 81 C LEU A 10 -2.447 -5.897 4.146 0.00 0.00 +0.234 C ATOM 82 N THR A 11 -1.742 -4.986 4.913 0.00 0.00 -0.300 N ATOM 83 H THR A 11 -1.049 -4.419 4.427 0.00 0.00 +0.150 HD ATOM 84 O LEU A 10 -3.496 -6.410 4.540 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 CA THR A 11 -2.423 -4.287 6.004 0.00 0.00 +0.187 C BRANCH 85 86 ATOM 86 C THR A 11 -1.643 -3.006 6.362 0.00 0.00 +0.237 C ATOM 87 N UNK A 12 -2.413 -2.038 6.961 0.00 0.00 -0.300 N ATOM 88 H UNK A 12 -3.210 -2.384 7.504 0.00 0.00 +0.150 HD ATOM 89 O THR A 11 -0.449 -2.853 6.112 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 C UNK A 12 -1.839 -0.765 7.388 0.00 0.00 +0.184 C BRANCH 90 91 ATOM 91 C UNK A 12 -1.544 -0.840 8.886 0.00 0.00 +0.233 C ATOM 92 O UNK A 12 -2.377 -1.192 9.717 0.00 0.00 -0.274 OA ATOM 93 N UNK A 12 -0.296 -0.434 9.272 0.00 0.00 -0.328 N ATOM 94 H UNK A 12 0.477 -0.539 8.628 0.00 0.00 +0.145 HD ATOM 95 H UNK A 12 -0.085 -0.581 10.252 0.00 0.00 +0.145 HD ENDBRANCH 90 91 BRANCH 90 96 ATOM 96 C UNK A 12 -2.812 0.395 7.144 0.00 0.00 +0.187 C BRANCH 96 97 ATOM 97 O UNK A 12 -2.894 0.673 5.743 0.00 0.00 -0.393 OA ATOM 98 H UNK A 12 -3.534 1.402 5.635 0.00 0.00 +0.209 HD ENDBRANCH 96 97 ENDBRANCH 90 96 ENDBRANCH 87 90 ENDBRANCH 85 86 BRANCH 85 99 ATOM 99 CB THR A 11 -2.711 -5.146 7.254 0.00 0.00 +0.141 C ATOM 100 CG2 THR A 11 -1.508 -5.366 8.166 0.00 0.00 +0.040 C BRANCH 99 101 ATOM 101 OG1 THR A 11 -3.742 -4.510 8.025 0.00 0.00 -0.390 OA ATOM 102 HG1 THR A 11 -4.508 -5.114 8.023 0.00 0.00 +0.210 HD ENDBRANCH 99 101 ENDBRANCH 85 99 ENDBRANCH 82 85 ENDBRANCH 80 81 BRANCH 80 103 ATOM 103 CB LEU A 10 -0.418 -6.569 2.744 0.00 0.00 +0.034 C BRANCH 103 104 ATOM 104 CG LEU A 10 0.068 -7.205 1.426 0.00 0.00 -0.015 C ATOM 105 CD2 LEU A 10 1.582 -7.422 1.491 0.00 0.00 +0.007 C ATOM 106 CD1 LEU A 10 -0.628 -8.534 1.132 0.00 0.00 +0.007 C ENDBRANCH 103 104 ENDBRANCH 80 103 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 107 ATOM 107 CB GLN A 9 -5.034 -3.013 0.480 0.00 0.00 +0.041 C BRANCH 107 108 ATOM 108 CG GLN A 9 -5.130 -3.518 -0.964 0.00 0.00 +0.098 C BRANCH 108 109 ATOM 109 CD GLN A 9 -6.209 -4.571 -1.154 0.00 0.00 +0.211 C ATOM 110 OE1 GLN A 9 -7.199 -4.696 -0.442 0.00 0.00 -0.276 OA ATOM 111 NE2 GLN A 9 -6.055 -5.335 -2.274 0.00 0.00 -0.329 N ATOM 112 HE21 GLN A 9 -6.717 -6.094 -2.374 0.00 0.00 +0.145 HD ATOM 113 HE22 GLN A 9 -5.144 -5.460 -2.696 0.00 0.00 +0.145 HD ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 75 107 ENDBRANCH 72 75 ENDBRANCH 69 71 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 114 ATOM 114 CB TRP A 7 2.111 -0.789 4.380 0.00 0.00 +0.069 C BRANCH 114 115 ATOM 115 CG TRP A 7 2.394 0.521 3.700 0.00 0.00 -0.020 A ATOM 116 CD2 TRP A 7 3.677 1.036 3.300 0.00 0.00 +0.003 A ATOM 117 CE2 TRP A 7 3.487 2.324 2.795 0.00 0.00 +0.047 A ATOM 118 CZ2 TRP A 7 4.531 3.116 2.300 0.00 0.00 +0.026 A ATOM 119 CH2 TRP A 7 5.822 2.580 2.342 0.00 0.00 +0.002 A ATOM 120 CZ3 TRP A 7 6.052 1.305 2.844 0.00 0.00 +0.001 A ATOM 121 NE1 TRP A 7 2.149 2.603 2.907 0.00 0.00 -0.360 N ATOM 122 HE1 TRP A 7 1.707 3.453 2.576 0.00 0.00 +0.165 HD ATOM 123 CE3 TRP A 7 4.993 0.529 3.327 0.00 0.00 +0.010 A ATOM 124 CD1 TRP A 7 1.495 1.558 3.511 0.00 0.00 +0.087 A ENDBRANCH 114 115 ENDBRANCH 64 114 ENDBRANCH 61 64 ENDBRANCH 1 60 BRANCH 1 125 ATOM 125 CB TYR A 6 1.786 -3.374 -0.428 0.00 0.00 +0.067 C BRANCH 125 126 ATOM 126 CG TYR A 6 2.961 -4.058 -1.081 0.00 0.00 -0.045 A ATOM 127 CD2 TYR A 6 3.083 -4.045 -2.478 0.00 0.00 +0.007 A ATOM 128 CE2 TYR A 6 4.139 -4.712 -3.101 0.00 0.00 +0.045 A ATOM 129 CZ TYR A 6 5.075 -5.387 -2.334 0.00 0.00 +0.117 A ATOM 130 CE1 TYR A 6 4.980 -5.402 -0.945 0.00 0.00 +0.045 A ATOM 131 CD1 TYR A 6 3.921 -4.736 -0.319 0.00 0.00 +0.007 A BRANCH 129 132 ATOM 132 OH TYR A 6 6.077 -6.047 -2.988 0.00 0.00 -0.507 OA ATOM 133 HH TYR A 6 6.697 -6.398 -2.327 0.00 0.00 +0.292 HD ENDBRANCH 129 132 ENDBRANCH 125 126 ENDBRANCH 1 125 TORSDOF 50