REMARK Name = BDB049468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 6 -2.948 0.210 1.482 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N TRP A 7 -1.849 2.394 1.067 0.00 0.00 -0.302 N ATOM 3 H TRP A 7 -0.993 1.846 1.078 0.00 0.00 +0.150 HD ATOM 4 C TYR A 6 -3.044 1.728 1.211 0.00 0.00 +0.234 C ATOM 5 O TYR A 6 -4.110 2.317 1.022 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA TRP A 7 -1.778 3.858 1.157 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 N ALA A 8 -3.179 4.085 -0.879 0.00 0.00 -0.303 N ATOM 8 H ALA A 8 -3.722 3.415 -0.330 0.00 0.00 +0.149 HD ATOM 9 C TRP A 7 -2.105 4.599 -0.170 0.00 0.00 +0.234 C ATOM 10 O TRP A 7 -1.553 5.647 -0.496 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA ALA A 8 -4.059 4.983 -1.640 0.00 0.00 +0.156 C ATOM 12 CB ALA A 8 -4.949 5.771 -0.673 0.00 0.00 +0.038 C BRANCH 11 15 ATOM 13 N GLN A 9 -2.423 5.570 -3.502 0.00 0.00 -0.302 N ATOM 14 H GLN A 9 -2.152 6.315 -4.138 0.00 0.00 +0.150 HD ATOM 15 C ALA A 8 -3.434 5.947 -2.684 0.00 0.00 +0.234 C ATOM 16 O ALA A 8 -3.921 7.061 -2.893 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 CA GLN A 9 -1.834 4.255 -3.755 0.00 0.00 +0.159 C BRANCH 17 20 ATOM 18 N LEU A 10 0.252 5.312 -2.985 0.00 0.00 -0.302 N ATOM 19 H LEU A 10 -0.358 5.737 -2.278 0.00 0.00 +0.150 HD ATOM 20 C GLN A 9 -0.302 4.390 -3.857 0.00 0.00 +0.234 C ATOM 21 O GLN A 9 0.392 3.675 -4.577 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 CA LEU A 10 1.690 5.522 -2.974 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C LEU A 10 2.422 4.291 -2.378 0.00 0.00 +0.234 C ATOM 24 N THR A 11 3.694 4.123 -2.883 0.00 0.00 -0.300 N ATOM 25 H THR A 11 4.053 4.791 -3.557 0.00 0.00 +0.150 HD ATOM 26 O LEU A 10 1.942 3.534 -1.532 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA THR A 11 4.306 2.795 -3.021 0.00 0.00 +0.187 C BRANCH 27 28 ATOM 28 C THR A 11 5.030 2.351 -1.729 0.00 0.00 +0.237 C ATOM 29 N UNK A 12 4.217 2.282 -0.620 0.00 0.00 -0.300 N ATOM 30 H UNK A 12 3.215 2.420 -0.800 0.00 0.00 +0.150 HD ATOM 31 O THR A 11 6.202 1.969 -1.687 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C UNK A 12 4.596 1.521 0.573 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 C UNK A 12 3.330 1.142 1.345 0.00 0.00 +0.233 C ATOM 34 O UNK A 12 3.161 0.064 1.914 0.00 0.00 -0.274 OA ATOM 35 N UNK A 12 2.382 2.116 1.453 0.00 0.00 -0.328 N ATOM 36 H UNK A 12 1.639 1.974 2.124 0.00 0.00 +0.145 HD ATOM 37 H UNK A 12 2.611 3.083 1.244 0.00 0.00 +0.145 HD ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C UNK A 12 5.536 2.324 1.476 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 O UNK A 12 6.890 2.253 1.015 0.00 0.00 -0.393 OA ATOM 40 H UNK A 12 6.872 2.348 0.035 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 CB THR A 11 5.255 2.761 -4.241 0.00 0.00 +0.141 C ATOM 42 CG2 THR A 11 4.491 2.507 -5.540 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 OG1 THR A 11 5.920 4.028 -4.364 0.00 0.00 -0.390 OA ATOM 44 HG1 THR A 11 6.654 3.906 -4.993 0.00 0.00 +0.210 HD ENDBRANCH 41 43 ENDBRANCH 27 41 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 45 ATOM 45 CB LEU A 10 2.137 6.838 -2.321 0.00 0.00 +0.034 C BRANCH 45 47 ATOM 46 CD1 LEU A 10 2.849 7.426 0.034 0.00 0.00 +0.007 C ATOM 47 CG LEU A 10 1.675 7.022 -0.860 0.00 0.00 -0.015 C ATOM 48 CD2 LEU A 10 0.579 8.087 -0.768 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 22 45 ENDBRANCH 18 22 ENDBRANCH 17 20 BRANCH 17 49 ATOM 49 CB GLN A 9 -2.453 3.596 -4.993 0.00 0.00 +0.041 C BRANCH 49 50 ATOM 50 CG GLN A 9 -2.346 4.449 -6.260 0.00 0.00 +0.098 C BRANCH 50 51 ATOM 51 CD GLN A 9 -2.653 3.673 -7.521 0.00 0.00 +0.211 C ATOM 52 OE1 GLN A 9 -1.894 3.624 -8.480 0.00 0.00 -0.276 OA ATOM 53 NE2 GLN A 9 -3.869 3.062 -7.560 0.00 0.00 -0.329 N ATOM 54 HE21 GLN A 9 -4.571 3.165 -6.842 0.00 0.00 +0.145 HD ATOM 55 HE22 GLN A 9 -4.110 2.578 -8.415 0.00 0.00 +0.145 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 17 49 ENDBRANCH 13 17 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 56 ATOM 56 CB TRP A 7 -0.429 4.345 1.705 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 CG TRP A 7 -0.089 3.921 3.112 0.00 0.00 -0.020 A ATOM 58 CD2 TRP A 7 1.135 4.229 3.794 0.00 0.00 +0.003 A ATOM 59 CE2 TRP A 7 1.055 3.692 5.079 0.00 0.00 +0.047 A ATOM 60 CZ2 TRP A 7 2.090 3.812 6.013 0.00 0.00 +0.026 A ATOM 61 CH2 TRP A 7 3.248 4.497 5.616 0.00 0.00 +0.002 A ATOM 62 CZ3 TRP A 7 3.354 5.049 4.344 0.00 0.00 +0.001 A ATOM 63 NE1 TRP A 7 -0.186 3.113 5.200 0.00 0.00 -0.360 N ATOM 64 HE1 TRP A 7 -0.556 2.701 6.048 0.00 0.00 +0.165 HD ATOM 65 CE3 TRP A 7 2.303 4.933 3.428 0.00 0.00 +0.010 A ATOM 66 CD1 TRP A 7 -0.866 3.223 4.017 0.00 0.00 +0.087 A ENDBRANCH 56 57 ENDBRANCH 6 56 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 67 ATOM 67 N TYR A 6 -1.627 -0.220 1.990 0.00 0.00 -0.302 N ATOM 68 H TYR A 6 -1.385 0.117 2.914 0.00 0.00 +0.150 HD ATOM 69 C HIS A 5 -1.082 -1.410 1.546 0.00 0.00 +0.234 C ATOM 70 O HIS A 5 -1.610 -2.007 0.597 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 CA HIS A 5 0.225 -1.956 2.205 0.00 0.00 +0.165 C BRANCH 71 72 ATOM 72 N HIS A 5 1.308 -2.007 1.205 0.00 0.00 -0.302 N ATOM 73 H HIS A 5 2.057 -1.325 1.294 0.00 0.00 +0.150 HD ATOM 74 C GLU A 4 1.452 -3.107 0.392 0.00 0.00 +0.234 C ATOM 75 O GLU A 4 0.594 -3.998 0.352 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 CA GLU A 4 2.787 -3.273 -0.385 0.00 0.00 +0.159 C BRANCH 76 77 ATOM 77 N GLU A 4 2.573 -4.412 -1.297 0.00 0.00 -0.302 N ATOM 78 H GLU A 4 2.243 -5.229 -0.790 0.00 0.00 +0.150 HD ATOM 79 C PHE A 3 2.021 -4.282 -2.560 0.00 0.00 +0.234 C ATOM 80 O PHE A 3 2.119 -3.265 -3.244 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 CA PHE A 3 1.240 -5.521 -3.050 0.00 0.00 +0.163 C BRANCH 81 82 ATOM 82 N PHE A 3 0.527 -5.199 -4.302 0.00 0.00 -0.302 N ATOM 83 H PHE A 3 1.123 -4.975 -5.094 0.00 0.00 +0.150 HD ATOM 84 C THR A 2 -0.740 -4.720 -4.511 0.00 0.00 +0.236 C ATOM 85 O THR A 2 -0.991 -4.245 -5.623 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 CA THR A 2 -1.808 -4.729 -3.388 0.00 0.00 +0.187 C BRANCH 86 87 ATOM 87 N THR A 2 -1.787 -6.094 -2.828 0.00 0.00 -0.301 N ATOM 88 H THR A 2 -1.085 -6.713 -3.208 0.00 0.00 +0.150 HD ATOM 89 C LEU A 1 -2.761 -6.826 -2.233 0.00 0.00 +0.231 C ATOM 90 O LEU A 1 -2.539 -8.039 -2.103 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 CA LEU A 1 -4.094 -6.197 -1.815 0.00 0.00 +0.138 C BRANCH 91 92 ATOM 92 N LEU A 1 -5.019 -6.271 -2.972 0.00 0.00 -0.320 NA ATOM 93 H1 LEU A 1 -5.114 -7.253 -3.236 0.00 0.00 +0.119 HD ATOM 94 H2 LEU A 1 -5.944 -5.965 -2.680 0.00 0.00 +0.119 HD ENDBRANCH 91 92 BRANCH 91 95 ATOM 95 CB LEU A 1 -4.722 -6.933 -0.614 0.00 0.00 +0.031 C BRANCH 95 96 ATOM 96 CG LEU A 1 -3.836 -7.018 0.657 0.00 0.00 -0.015 C ATOM 97 CD2 LEU A 1 -3.340 -5.652 1.132 0.00 0.00 +0.007 C ATOM 98 CD1 LEU A 1 -4.612 -7.713 1.779 0.00 0.00 +0.007 C ENDBRANCH 95 96 ENDBRANCH 91 95 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 99 ATOM 99 CB THR A 2 -1.509 -3.591 -2.377 0.00 0.00 +0.141 C ATOM 100 CG2 THR A 2 -1.295 -2.232 -3.044 0.00 0.00 +0.040 C BRANCH 99 101 ATOM 101 OG1 THR A 2 -2.583 -3.419 -1.449 0.00 0.00 -0.390 OA ATOM 102 HG1 THR A 2 -2.199 -2.949 -0.675 0.00 0.00 +0.210 HD ENDBRANCH 99 101 ENDBRANCH 86 99 ENDBRANCH 84 86 ENDBRANCH 81 82 BRANCH 81 103 ATOM 103 CB PHE A 3 2.169 -6.728 -3.279 0.00 0.00 +0.067 C BRANCH 103 104 ATOM 104 CG PHE A 3 2.459 -7.505 -2.015 0.00 0.00 -0.045 A ATOM 105 CD2 PHE A 3 1.427 -8.195 -1.359 0.00 0.00 +0.004 A ATOM 106 CE2 PHE A 3 1.674 -8.861 -0.155 0.00 0.00 +0.000 A ATOM 107 CZ PHE A 3 2.952 -8.858 0.394 0.00 0.00 +0.000 A ATOM 108 CE1 PHE A 3 3.988 -8.199 -0.262 0.00 0.00 +0.000 A ATOM 109 CD1 PHE A 3 3.744 -7.517 -1.455 0.00 0.00 +0.004 A ENDBRANCH 103 104 ENDBRANCH 81 103 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 110 ATOM 110 CB GLU A 4 3.361 -2.010 -1.016 0.00 0.00 +0.043 C BRANCH 110 111 ATOM 111 CG GLU A 4 4.705 -2.264 -1.707 0.00 0.00 +0.123 C BRANCH 111 112 ATOM 112 CD GLU A 4 5.219 -1.003 -2.334 0.00 0.00 +0.305 C ATOM 113 OE1 GLU A 4 4.560 -0.190 -2.958 0.00 0.00 -0.251 OA BRANCH 112 114 ATOM 114 OE2 GLU A 4 6.543 -0.837 -2.121 0.00 0.00 -0.481 OA ATOM 115 HE2 GLU A 4 6.726 0.108 -2.347 0.00 0.00 +0.295 HD ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 76 110 ENDBRANCH 74 76 ENDBRANCH 71 72 BRANCH 71 116 ATOM 116 CB HIS A 5 0.720 -1.260 3.484 0.00 0.00 +0.086 C BRANCH 116 117 ATOM 117 CG HIS A 5 0.115 -1.763 4.754 0.00 0.00 +0.038 A ATOM 118 ND1 HIS A 5 0.454 -1.228 5.976 0.00 0.00 -0.348 N ATOM 119 HD1 HIS A 5 1.112 -0.476 6.143 0.00 0.00 +0.166 HD ATOM 120 CE1 HIS A 5 -0.198 -1.934 6.942 0.00 0.00 +0.196 A ATOM 121 NE2 HIS A 5 -0.950 -2.870 6.416 0.00 0.00 -0.244 NA ATOM 122 CD2 HIS A 5 -0.733 -2.805 5.066 0.00 0.00 +0.133 A ENDBRANCH 116 117 ENDBRANCH 71 116 ENDBRANCH 69 71 ENDBRANCH 1 67 BRANCH 1 123 ATOM 123 CB TYR A 6 -4.119 -0.241 2.400 0.00 0.00 +0.067 C BRANCH 123 124 ATOM 124 CG TYR A 6 -4.068 0.372 3.790 0.00 0.00 -0.045 A ATOM 125 CD2 TYR A 6 -3.397 -0.290 4.826 0.00 0.00 +0.007 A ATOM 126 CE2 TYR A 6 -3.252 0.313 6.075 0.00 0.00 +0.045 A ATOM 127 CZ TYR A 6 -3.793 1.569 6.303 0.00 0.00 +0.117 A ATOM 128 CE1 TYR A 6 -4.509 2.223 5.307 0.00 0.00 +0.045 A ATOM 129 CD1 TYR A 6 -4.653 1.621 4.056 0.00 0.00 +0.007 A BRANCH 127 130 ATOM 130 OH TYR A 6 -3.579 2.145 7.522 0.00 0.00 -0.507 OA ATOM 131 HH TYR A 6 -4.216 2.866 7.649 0.00 0.00 +0.292 HD ENDBRANCH 127 130 ENDBRANCH 123 124 ENDBRANCH 1 123 TORSDOF 50