REMARK Name = BDB032995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C HIS A 7 -0.644 -2.639 1.712 0.00 0.00 +0.234 C ATOM 2 N LYS A 8 0.664 -3.010 1.976 0.00 0.00 -0.302 N ATOM 3 H LYS A 8 0.944 -2.860 2.939 0.00 0.00 +0.150 HD ATOM 4 O HIS A 7 -1.050 -2.279 0.609 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA HIS A 7 -1.597 -2.778 2.929 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C TRP A 6 -3.289 -0.980 2.769 0.00 0.00 +0.234 C ATOM 7 N HIS A 7 -2.929 -2.292 2.561 0.00 0.00 -0.302 N ATOM 8 H HIS A 7 -3.319 -2.744 1.744 0.00 0.00 +0.150 HD ATOM 9 O TRP A 6 -2.556 -0.202 3.380 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA TRP A 6 -4.615 -0.485 2.140 0.00 0.00 +0.163 C BRANCH 10 12 ATOM 11 C VAL A 5 -5.289 1.263 0.510 0.00 0.00 +0.234 C ATOM 12 N TRP A 6 -4.335 0.421 1.028 0.00 0.00 -0.302 N ATOM 13 H TRP A 6 -3.438 0.332 0.563 0.00 0.00 +0.150 HD ATOM 14 O VAL A 5 -6.438 1.339 0.957 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA VAL A 5 -4.826 2.145 -0.679 0.00 0.00 +0.161 C BRANCH 15 17 ATOM 16 C LYS A 4 -6.591 1.677 -2.326 0.00 0.00 +0.234 C ATOM 17 N VAL A 5 -6.061 2.528 -1.367 0.00 0.00 -0.302 N ATOM 18 H VAL A 5 -6.747 2.982 -0.775 0.00 0.00 +0.150 HD ATOM 19 O LYS A 4 -5.906 0.887 -2.970 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 CA LYS A 4 -8.116 1.806 -2.507 0.00 0.00 +0.159 C BRANCH 20 22 ATOM 21 C PRO A 3 -9.951 0.896 -1.113 0.00 0.00 +0.234 C ATOM 22 N LYS A 4 -8.731 1.545 -1.199 0.00 0.00 -0.302 N ATOM 23 H LYS A 4 -8.118 1.459 -0.390 0.00 0.00 +0.150 HD ATOM 24 O PRO A 3 -10.599 0.564 -2.103 0.00 0.00 -0.274 OA BRANCH 21 27 ATOM 25 C LEU A 2 -12.854 1.014 0.201 0.00 0.00 +0.237 C ATOM 26 N PRO A 3 -11.795 0.141 0.355 0.00 0.00 -0.288 N ATOM 27 CA PRO A 3 -10.416 0.620 0.335 0.00 0.00 +0.162 C ATOM 28 CB PRO A 3 -9.621 -0.522 0.966 0.00 0.00 +0.033 C ATOM 29 CG PRO A 3 -10.422 -1.761 0.576 0.00 0.00 +0.021 C ATOM 30 CD PRO A 3 -11.864 -1.283 0.627 0.00 0.00 +0.109 C ATOM 31 O LEU A 2 -12.674 2.234 0.100 0.00 0.00 -0.274 OA BRANCH 25 32 ATOM 32 CA LEU A 2 -14.272 0.396 0.107 0.00 0.00 +0.159 C BRANCH 32 34 ATOM 33 C ILE A 1 -15.596 1.764 1.677 0.00 0.00 +0.231 C ATOM 34 N LEU A 2 -15.247 1.444 0.382 0.00 0.00 -0.303 N ATOM 35 H LEU A 2 -15.201 2.272 -0.212 0.00 0.00 +0.149 HD ATOM 36 O ILE A 1 -15.352 1.053 2.647 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 CA ILE A 1 -16.332 3.118 1.790 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N ILE A 1 -15.718 4.069 0.822 0.00 0.00 -0.320 NA ATOM 39 H1 ILE A 1 -14.718 4.140 1.032 0.00 0.00 +0.119 HD ATOM 40 H2 ILE A 1 -16.103 4.999 0.988 0.00 0.00 +0.119 HD ENDBRANCH 37 38 BRANCH 37 41 ATOM 41 CB ILE A 1 -17.864 3.044 1.566 0.00 0.00 +0.011 C ATOM 42 CG2 ILE A 1 -18.284 2.622 0.154 0.00 0.00 +0.009 C BRANCH 41 44 ATOM 43 CD1 ILE A 1 -18.720 0.735 2.440 0.00 0.00 +0.004 C ATOM 44 CG1 ILE A 1 -18.597 2.236 2.664 0.00 0.00 +0.002 C ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 45 ATOM 45 CB LEU A 2 -14.507 -0.198 -1.293 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 CG LEU A 2 -15.377 -1.474 -1.287 0.00 0.00 -0.015 C ATOM 47 CD2 LEU A 2 -15.493 -2.033 -2.707 0.00 0.00 +0.007 C ATOM 48 CD1 LEU A 2 -16.774 -1.240 -0.711 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 25 32 ENDBRANCH 21 27 ENDBRANCH 20 22 BRANCH 20 49 ATOM 49 CB LYS A 4 -8.476 3.203 -3.049 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 CG LYS A 4 -9.947 3.332 -3.460 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 CD LYS A 4 -10.277 4.642 -4.187 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 CE LYS A 4 -10.700 5.803 -3.281 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 NZ LYS A 4 -9.640 6.294 -2.410 0.00 0.00 -0.330 NA ATOM 54 HZ1 LYS A 4 -8.766 6.352 -2.931 0.00 0.00 +0.118 HD ATOM 55 HZ2 LYS A 4 -9.491 5.629 -1.653 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 20 49 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 56 ATOM 56 CB VAL A 5 -4.024 3.395 -0.257 0.00 0.00 +0.012 C ATOM 57 CG2 VAL A 5 -4.707 4.221 0.838 0.00 0.00 +0.009 C ATOM 58 CG1 VAL A 5 -2.596 3.048 0.169 0.00 0.00 +0.009 C ENDBRANCH 15 56 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 59 ATOM 59 CB TRP A 6 -5.675 -1.564 1.863 0.00 0.00 +0.069 C BRANCH 59 60 ATOM 60 CG TRP A 6 -5.509 -2.449 0.658 0.00 0.00 -0.020 A ATOM 61 CD2 TRP A 6 -6.350 -3.574 0.355 0.00 0.00 +0.003 A ATOM 62 CE2 TRP A 6 -5.858 -4.179 -0.800 0.00 0.00 +0.047 A ATOM 63 CZ2 TRP A 6 -6.435 -5.323 -1.365 0.00 0.00 +0.026 A ATOM 64 CH2 TRP A 6 -7.559 -5.861 -0.733 0.00 0.00 +0.002 A ATOM 65 CZ3 TRP A 6 -8.077 -5.283 0.423 0.00 0.00 +0.001 A ATOM 66 NE1 TRP A 6 -4.759 -3.455 -1.196 0.00 0.00 -0.360 N ATOM 67 HE1 TRP A 6 -4.143 -3.695 -1.968 0.00 0.00 +0.165 HD ATOM 68 CE3 TRP A 6 -7.480 -4.146 0.979 0.00 0.00 +0.010 A ATOM 69 CD1 TRP A 6 -4.565 -2.395 -0.348 0.00 0.00 +0.087 A ENDBRANCH 59 60 ENDBRANCH 10 59 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 70 ATOM 70 CB HIS A 7 -1.655 -4.220 3.471 0.00 0.00 +0.086 C BRANCH 70 71 ATOM 71 CG HIS A 7 -1.856 -5.285 2.441 0.00 0.00 +0.038 A ATOM 72 ND1 HIS A 7 -0.908 -6.247 2.176 0.00 0.00 -0.348 N ATOM 73 HD1 HIS A 7 -0.005 -6.344 2.620 0.00 0.00 +0.166 HD ATOM 74 CE1 HIS A 7 -1.386 -7.044 1.177 0.00 0.00 +0.196 A ATOM 75 NE2 HIS A 7 -2.584 -6.666 0.798 0.00 0.00 -0.244 NA ATOM 76 CD2 HIS A 7 -2.902 -5.598 1.597 0.00 0.00 +0.133 A ENDBRANCH 70 71 ENDBRANCH 5 70 ENDBRANCH 1 5 BRANCH 2 77 ATOM 77 CA LYS A 8 1.782 -2.873 1.027 0.00 0.00 +0.159 C BRANCH 77 78 ATOM 78 C LYS A 8 2.477 -1.508 1.244 0.00 0.00 +0.234 C ATOM 79 N ARG A 9 3.680 -1.371 0.597 0.00 0.00 -0.302 N ATOM 80 H ARG A 9 3.991 -2.066 -0.078 0.00 0.00 +0.150 HD ATOM 81 O LYS A 8 2.035 -0.650 2.005 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 CA ARG A 9 4.506 -0.169 0.673 0.00 0.00 +0.159 C BRANCH 82 83 ATOM 83 C ARG A 9 5.495 -0.232 -0.513 0.00 0.00 +0.234 C ATOM 84 N GLU A 10 6.313 0.862 -0.667 0.00 0.00 -0.302 N ATOM 85 H GLU A 10 6.378 1.532 0.099 0.00 0.00 +0.150 HD ATOM 86 O ARG A 9 5.537 -1.207 -1.266 0.00 0.00 -0.274 OA BRANCH 84 87 ATOM 87 CA GLU A 10 7.426 0.835 -1.603 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 C GLU A 10 8.628 0.079 -0.989 0.00 0.00 +0.234 C ATOM 89 N LEU A 11 9.508 -0.432 -1.919 0.00 0.00 -0.302 N ATOM 90 H LEU A 11 9.412 -0.096 -2.871 0.00 0.00 +0.150 HD ATOM 91 O GLU A 10 8.814 -0.001 0.226 0.00 0.00 -0.274 OA BRANCH 89 92 ATOM 92 CA LEU A 11 10.869 -0.816 -1.546 0.00 0.00 +0.159 C BRANCH 92 93 ATOM 93 C LEU A 11 11.770 0.382 -1.922 0.00 0.00 +0.234 C ATOM 94 N GLY A 12 13.050 0.336 -1.429 0.00 0.00 -0.305 N ATOM 95 H GLY A 12 13.311 -0.336 -0.713 0.00 0.00 +0.149 HD ATOM 96 O LEU A 11 11.375 1.297 -2.647 0.00 0.00 -0.274 OA BRANCH 94 97 ATOM 97 CA GLY A 12 13.982 1.416 -1.684 0.00 0.00 +0.200 C BRANCH 97 98 ATOM 98 C GLY A 12 15.327 1.144 -1.012 0.00 0.00 +0.231 C ATOM 99 N LEU A 13 16.339 1.964 -1.453 0.00 0.00 -0.303 N ATOM 100 H LEU A 13 16.074 2.802 -1.965 0.00 0.00 +0.149 HD ATOM 101 O GLY A 12 15.470 0.282 -0.148 0.00 0.00 -0.274 OA BRANCH 99 102 ATOM 102 CA LEU A 13 17.629 2.068 -0.760 0.00 0.00 +0.159 C BRANCH 102 103 ATOM 103 C LEU A 13 17.666 3.510 -0.212 0.00 0.00 +0.234 C ATOM 104 N SER A 14 18.485 3.719 0.870 0.00 0.00 -0.299 N ATOM 105 H SER A 14 19.179 3.022 1.119 0.00 0.00 +0.150 HD ATOM 106 O LEU A 13 17.006 4.417 -0.725 0.00 0.00 -0.274 OA BRANCH 104 107 ATOM 107 CA SER A 14 18.772 5.073 1.348 0.00 0.00 +0.207 C BRANCH 107 108 ATOM 108 C SER A 14 19.857 5.719 0.484 0.00 0.00 +0.328 C ATOM 109 O SER A 14 20.500 5.195 -0.413 0.00 0.00 -0.249 OA BRANCH 108 110 ATOM 110 OXT SER A 14 20.056 7.024 0.776 0.00 0.00 -0.479 OA ATOM 111 HXT SER A 14 20.731 7.303 0.121 0.00 0.00 +0.295 HD ENDBRANCH 108 110 ENDBRANCH 107 108 BRANCH 107 112 ATOM 112 CB SER A 14 19.214 5.039 2.813 0.00 0.00 +0.189 C BRANCH 112 113 ATOM 113 OG SER A 14 20.201 4.023 3.012 0.00 0.00 -0.393 OA ATOM 114 H SER A 14 20.452 4.061 3.955 0.00 0.00 +0.209 HD ENDBRANCH 112 113 ENDBRANCH 107 112 ENDBRANCH 104 107 ENDBRANCH 102 103 BRANCH 102 115 ATOM 115 CB LEU A 13 18.759 1.802 -1.765 0.00 0.00 +0.034 C BRANCH 115 116 ATOM 116 CG LEU A 13 20.178 1.662 -1.181 0.00 0.00 -0.015 C ATOM 117 CD2 LEU A 13 21.185 1.459 -2.318 0.00 0.00 +0.007 C ATOM 118 CD1 LEU A 13 20.295 0.513 -0.180 0.00 0.00 +0.007 C ENDBRANCH 115 116 ENDBRANCH 102 115 ENDBRANCH 99 102 ENDBRANCH 97 98 ENDBRANCH 94 97 ENDBRANCH 92 93 BRANCH 92 119 ATOM 119 CB LEU A 11 11.325 -2.068 -2.306 0.00 0.00 +0.034 C BRANCH 119 120 ATOM 120 CG LEU A 11 10.483 -3.332 -2.036 0.00 0.00 -0.015 C ATOM 121 CD2 LEU A 11 10.999 -4.489 -2.895 0.00 0.00 +0.007 C ATOM 122 CD1 LEU A 11 10.497 -3.735 -0.562 0.00 0.00 +0.007 C ENDBRANCH 119 120 ENDBRANCH 92 119 ENDBRANCH 89 92 ENDBRANCH 87 88 BRANCH 87 123 ATOM 123 CB GLU A 10 7.823 2.253 -2.057 0.00 0.00 +0.043 C BRANCH 123 124 ATOM 124 CG GLU A 10 8.703 3.073 -1.104 0.00 0.00 +0.123 C BRANCH 124 125 ATOM 125 CD GLU A 10 8.025 3.515 0.166 0.00 0.00 +0.305 C ATOM 126 OE1 GLU A 10 7.035 3.025 0.684 0.00 0.00 -0.251 OA BRANCH 125 127 ATOM 127 OE2 GLU A 10 8.664 4.550 0.742 0.00 0.00 -0.481 OA ATOM 128 HE2 GLU A 10 8.159 4.746 1.560 0.00 0.00 +0.295 HD ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 87 123 ENDBRANCH 84 87 ENDBRANCH 82 83 BRANCH 82 129 ATOM 129 CB ARG A 9 5.220 -0.044 2.029 0.00 0.00 +0.033 C BRANCH 129 130 ATOM 130 CG ARG A 9 6.170 -1.208 2.338 0.00 0.00 +0.023 C BRANCH 130 131 ATOM 131 CD ARG A 9 6.986 -0.924 3.597 0.00 0.00 +0.115 C BRANCH 131 132 ATOM 132 NE ARG A 9 7.939 -1.984 3.848 0.00 0.00 -0.356 N ATOM 133 HE ARG A 9 7.520 -2.853 4.167 0.00 0.00 +0.162 HD BRANCH 132 134 ATOM 134 CZ ARG A 9 9.060 -2.252 3.152 0.00 0.00 +0.188 C ATOM 135 NH1 ARG A 9 9.491 -3.460 3.062 0.00 0.00 -0.269 NA ATOM 136 HH1 ARG A 9 10.361 -3.406 2.524 0.00 0.00 +0.190 HD BRANCH 134 137 ATOM 137 NH2 ARG A 9 9.714 -1.224 2.579 0.00 0.00 -0.370 N ATOM 138 HH21 ARG A 9 9.555 -0.366 3.091 0.00 0.00 +0.159 HD ATOM 139 HH22 ARG A 9 9.330 -1.017 1.651 0.00 0.00 +0.159 HD ENDBRANCH 134 137 ENDBRANCH 132 134 ENDBRANCH 131 132 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 82 129 ENDBRANCH 79 82 ENDBRANCH 77 78 BRANCH 77 140 ATOM 140 CB LYS A 8 1.472 -3.167 -0.453 0.00 0.00 +0.032 C BRANCH 140 141 ATOM 141 CG LYS A 8 0.934 -4.584 -0.659 0.00 0.00 +0.003 C BRANCH 141 142 ATOM 142 CD LYS A 8 0.503 -4.891 -2.096 0.00 0.00 +0.015 C BRANCH 142 143 ATOM 143 CE LYS A 8 -0.681 -4.075 -2.626 0.00 0.00 +0.077 C BRANCH 143 144 ATOM 144 NZ LYS A 8 -1.861 -4.127 -1.768 0.00 0.00 -0.330 NA ATOM 145 HZ1 LYS A 8 -1.678 -3.544 -0.940 0.00 0.00 +0.118 HD ATOM 146 HZ2 LYS A 8 -1.980 -5.070 -1.387 0.00 0.00 +0.118 HD ENDBRANCH 143 144 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 77 140 ENDBRANCH 2 77 TORSDOF 63