REMARK Name = BDB046675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA SER A 8 -1.216 2.299 0.462 0.00 0.00 +0.184 C ENDROOT BRANCH 1 3 ATOM 2 C LYS A 7 0.275 0.753 1.739 0.00 0.00 +0.234 C ATOM 3 N SER A 8 -0.191 1.250 0.538 0.00 0.00 -0.301 N ATOM 4 H SER A 8 0.537 1.311 -0.178 0.00 0.00 +0.150 HD ATOM 5 O LYS A 7 -0.027 1.208 2.837 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA LYS A 7 1.200 -0.471 1.540 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C GLN A 6 3.220 0.580 0.543 0.00 0.00 +0.234 C ATOM 8 N LYS A 7 2.628 -0.153 1.562 0.00 0.00 -0.302 N ATOM 9 H LYS A 7 3.195 -0.865 2.003 0.00 0.00 +0.150 HD ATOM 10 O GLN A 6 2.544 1.235 -0.243 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA GLN A 6 4.753 0.336 0.390 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C ALA A 5 6.215 1.499 2.241 0.00 0.00 +0.234 C ATOM 13 N GLN A 6 5.288 0.627 1.745 0.00 0.00 -0.302 N ATOM 14 H GLN A 6 4.768 0.246 2.511 0.00 0.00 +0.150 HD ATOM 15 O ALA A 5 6.150 1.729 3.450 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA ALA A 5 7.211 2.261 1.342 0.00 0.00 +0.156 C ATOM 17 CB ALA A 5 6.527 3.402 0.597 0.00 0.00 +0.038 C BRANCH 16 19 ATOM 18 C ILE A 4 9.265 1.851 0.088 0.00 0.00 +0.234 C ATOM 19 N ALA A 5 8.018 1.377 0.484 0.00 0.00 -0.303 N ATOM 20 H ALA A 5 8.039 0.407 0.765 0.00 0.00 +0.149 HD ATOM 21 O ILE A 4 9.568 3.045 0.100 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 CA ILE A 4 10.214 0.769 -0.497 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 N ILE A 4 10.398 -0.363 0.433 0.00 0.00 -0.302 N ATOM 24 H ILE A 4 10.868 -1.157 0.017 0.00 0.00 +0.150 HD ATOM 25 C PRO A 3 10.879 -0.092 1.712 0.00 0.00 +0.234 C ATOM 26 O PRO A 3 10.792 1.007 2.253 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA PRO A 3 11.587 -1.305 2.359 0.00 0.00 +0.162 C ATOM 28 N PRO A 3 12.989 -1.472 1.928 0.00 0.00 -0.288 N ATOM 29 C VAL A 2 13.728 -0.249 2.050 0.00 0.00 +0.237 C ATOM 30 O VAL A 2 13.812 0.370 3.116 0.00 0.00 -0.274 OA ATOM 31 CD PRO A 3 13.488 -2.500 2.840 0.00 0.00 +0.109 C ATOM 32 CG PRO A 3 12.833 -2.237 4.208 0.00 0.00 +0.021 C ATOM 33 CB PRO A 3 11.624 -1.349 3.893 0.00 0.00 +0.033 C BRANCH 29 34 ATOM 34 CA VAL A 2 14.332 0.295 0.721 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 N VAL A 2 14.142 1.749 0.755 0.00 0.00 -0.302 N ATOM 36 H VAL A 2 14.373 2.254 1.604 0.00 0.00 +0.150 HD ATOM 37 C ALA A 1 13.620 2.474 -0.299 0.00 0.00 +0.230 C ATOM 38 O ALA A 1 13.361 1.971 -1.384 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 CA ALA A 1 13.428 3.978 0.043 0.00 0.00 +0.135 C ATOM 40 CB ALA A 1 12.833 4.731 -1.147 0.00 0.00 +0.033 C BRANCH 39 41 ATOM 41 N ALA A 1 14.747 4.562 0.395 0.00 0.00 -0.320 NA ATOM 42 H1 ALA A 1 14.624 5.548 0.631 0.00 0.00 +0.119 HD ATOM 43 H2 ALA A 1 15.338 4.516 -0.443 0.00 0.00 +0.119 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 44 ATOM 44 CB VAL A 2 15.831 -0.069 0.607 0.00 0.00 +0.012 C ATOM 45 CG2 VAL A 2 16.664 0.984 -0.139 0.00 0.00 +0.009 C ATOM 46 CG1 VAL A 2 16.004 -1.409 -0.104 0.00 0.00 +0.009 C ENDBRANCH 34 44 ENDBRANCH 29 34 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 47 ATOM 47 CB ILE A 4 9.666 0.342 -1.891 0.00 0.00 +0.015 C ATOM 48 CG2 ILE A 4 9.944 1.474 -2.896 0.00 0.00 +0.010 C BRANCH 47 50 ATOM 49 CD1 ILE A 4 9.522 -2.229 -2.063 0.00 0.00 +0.004 C ATOM 50 CG1 ILE A 4 10.270 -0.960 -2.463 0.00 0.00 +0.002 C ENDBRANCH 47 50 ENDBRANCH 22 47 ENDBRANCH 18 22 ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 51 ATOM 51 CB GLN A 6 4.869 -1.132 -0.072 0.00 0.00 +0.041 C BRANCH 51 52 ATOM 52 CG GLN A 6 6.064 -1.501 -0.961 0.00 0.00 +0.098 C BRANCH 52 53 ATOM 53 CD GLN A 6 5.943 -0.895 -2.348 0.00 0.00 +0.211 C ATOM 54 OE1 GLN A 6 5.819 0.307 -2.567 0.00 0.00 -0.276 OA ATOM 55 NE2 GLN A 6 6.022 -1.783 -3.383 0.00 0.00 -0.329 N ATOM 56 HE21 GLN A 6 5.877 -1.398 -4.307 0.00 0.00 +0.145 HD ATOM 57 HE22 GLN A 6 5.844 -2.775 -3.256 0.00 0.00 +0.145 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 11 51 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 58 ATOM 58 CB LYS A 7 0.851 -1.511 2.624 0.00 0.00 +0.032 C BRANCH 58 59 ATOM 59 CG LYS A 7 1.470 -2.901 2.428 0.00 0.00 +0.003 C BRANCH 59 60 ATOM 60 CD LYS A 7 0.954 -3.660 1.199 0.00 0.00 +0.015 C BRANCH 60 61 ATOM 61 CE LYS A 7 1.790 -3.512 -0.075 0.00 0.00 +0.077 C BRANCH 61 62 ATOM 62 NZ LYS A 7 3.096 -4.195 0.026 0.00 0.00 -0.330 NA ATOM 63 HZ1 LYS A 7 3.056 -4.868 0.797 0.00 0.00 +0.118 HD ATOM 64 HZ2 LYS A 7 3.175 -4.760 -0.827 0.00 0.00 +0.118 HD ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 6 58 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 65 ATOM 65 C SER A 8 -2.087 1.924 -0.761 0.00 0.00 +0.236 C ATOM 66 N GLU A 9 -2.845 0.781 -0.636 0.00 0.00 -0.302 N ATOM 67 H GLU A 9 -2.936 0.300 0.255 0.00 0.00 +0.150 HD ATOM 68 O SER A 8 -2.081 2.543 -1.826 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA GLU A 9 -3.728 0.379 -1.724 0.00 0.00 +0.159 C BRANCH 69 70 ATOM 70 C GLU A 9 -4.900 -0.497 -1.242 0.00 0.00 +0.234 C ATOM 71 N UNK A 10 -5.923 -0.599 -2.167 0.00 0.00 -0.301 N ATOM 72 H UNK A 10 -5.942 0.091 -2.903 0.00 0.00 +0.150 HD ATOM 73 O GLU A 9 -4.935 -1.029 -0.130 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C UNK A 10 -7.195 -1.287 -1.859 0.00 0.00 +0.182 C BRANCH 74 75 ATOM 75 C UNK A 10 -7.020 -2.771 -2.218 0.00 0.00 +0.325 C ATOM 76 O UNK A 10 -6.848 -3.669 -1.396 0.00 0.00 -0.249 OA BRANCH 75 77 ATOM 77 O UNK A 10 -6.979 -3.024 -3.548 0.00 0.00 -0.479 OA ATOM 78 H UNK A 10 -7.144 -2.257 -4.128 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 BRANCH 74 79 ATOM 79 C UNK A 10 -8.336 -0.586 -2.616 0.00 0.00 +0.034 C BRANCH 79 80 ATOM 80 C UNK A 10 -9.707 -1.226 -2.429 0.00 0.00 +0.004 C BRANCH 80 81 ATOM 81 C UNK A 10 -10.358 -0.805 -1.115 0.00 0.00 +0.019 C BRANCH 81 82 ATOM 82 C UNK A 10 -11.684 -1.517 -0.948 0.00 0.00 +0.104 C BRANCH 82 83 ATOM 83 N UNK A 10 -12.350 -1.215 0.298 0.00 0.00 -0.311 N ATOM 84 H UNK A 10 -12.201 -1.845 1.079 0.00 0.00 +0.149 HD ATOM 85 C UNK A 10 -13.306 -0.227 0.376 0.00 0.00 +0.245 C ATOM 86 O UNK A 10 -13.540 0.638 -0.448 0.00 0.00 -0.270 OA BRANCH 85 87 ATOM 87 C UNK A 10 -14.146 -0.348 1.585 0.00 0.00 +0.058 A ATOM 88 C UNK A 10 -15.498 -0.756 1.471 0.00 0.00 -0.004 A ATOM 89 C UNK A 10 -16.210 -1.098 2.636 0.00 0.00 +0.009 A ATOM 90 C UNK A 10 -15.596 -1.018 3.889 0.00 0.00 +0.001 A ATOM 91 C UNK A 10 -14.278 -0.551 3.998 0.00 0.00 +0.016 A ATOM 92 C UNK A 10 -13.570 -0.181 2.846 0.00 0.00 +0.074 A BRANCH 88 93 ATOM 93 C UNK A 10 -16.231 -0.664 0.171 0.00 0.00 +0.004 A ATOM 94 C UNK A 10 -17.192 0.445 -0.124 0.00 0.00 +0.026 A ATOM 95 C UNK A 10 -17.858 0.494 -1.355 0.00 0.00 +0.140 A ATOM 96 C UNK A 10 -18.872 1.421 -1.588 0.00 0.00 +0.092 A ATOM 97 C UNK A 10 -19.221 2.319 -0.593 0.00 0.00 +0.120 A ATOM 98 C UNK A 10 -18.525 2.348 0.615 0.00 0.00 +0.046 A ATOM 99 O UNK A 10 -17.565 -0.363 -2.391 0.00 0.00 -0.455 OA ATOM 100 C UNK A 10 -16.524 -1.268 -2.201 0.00 0.00 +0.140 A ATOM 101 C UNK A 10 -15.939 -1.831 -3.276 0.00 0.00 +0.097 A ATOM 102 C UNK A 10 -14.727 -2.650 -3.021 0.00 0.00 +0.183 A ATOM 103 O UNK A 10 -13.686 -2.474 -3.646 0.00 0.00 -0.288 OA ATOM 104 C UNK A 10 -14.684 -3.392 -1.725 0.00 0.00 +0.051 A ATOM 105 C UNK A 10 -15.255 -2.799 -0.665 0.00 0.00 +0.016 A ATOM 106 C UNK A 10 -17.515 1.411 0.842 0.00 0.00 +0.016 A ATOM 107 C UNK A 10 -16.014 -1.546 -0.842 0.00 0.00 +0.026 A BRANCH 97 108 ATOM 108 O UNK A 10 -20.280 3.144 -0.829 0.00 0.00 -0.507 OA ATOM 109 H UNK A 10 -20.397 3.699 -0.040 0.00 0.00 +0.292 HD ENDBRANCH 97 108 ENDBRANCH 88 93 BRANCH 92 110 ATOM 110 C UNK A 10 -12.187 0.294 2.987 0.00 0.00 +0.363 C ATOM 111 O UNK A 10 -11.271 -0.443 3.297 0.00 0.00 -0.243 OA BRANCH 110 112 ATOM 112 O UNK A 10 -12.164 1.634 2.767 0.00 0.00 -0.332 OA BRANCH 112 113 ATOM 113 N UNK A 10 -10.893 2.175 2.964 0.00 0.00 -0.063 N ATOM 114 C UNK A 10 -10.391 2.433 4.192 0.00 0.00 +0.255 C ATOM 115 O UNK A 10 -10.902 2.245 5.289 0.00 0.00 -0.272 OA ATOM 116 C UNK A 10 -9.047 3.078 3.996 0.00 0.00 +0.109 C ATOM 117 C UNK A 10 -8.691 2.730 2.559 0.00 0.00 +0.109 C ATOM 118 C UNK A 10 -9.998 2.307 1.955 0.00 0.00 +0.255 C ATOM 119 O UNK A 10 -10.137 2.065 0.765 0.00 0.00 -0.272 OA ENDBRANCH 112 113 ENDBRANCH 110 112 ENDBRANCH 92 110 ENDBRANCH 85 87 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 74 79 ENDBRANCH 71 74 ENDBRANCH 69 70 BRANCH 69 120 ATOM 120 CB GLU A 9 -2.972 -0.269 -2.898 0.00 0.00 +0.043 C BRANCH 120 121 ATOM 121 CG GLU A 9 -2.200 -1.564 -2.578 0.00 0.00 +0.123 C BRANCH 121 122 ATOM 122 CD GLU A 9 -0.769 -1.482 -3.066 0.00 0.00 +0.305 C ATOM 123 OE1 GLU A 9 0.237 -1.786 -2.443 0.00 0.00 -0.251 OA BRANCH 122 124 ATOM 124 OE2 GLU A 9 -0.701 -1.020 -4.336 0.00 0.00 -0.481 OA ATOM 125 HE2 GLU A 9 0.244 -0.964 -4.608 0.00 0.00 +0.295 HD ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 69 120 ENDBRANCH 66 69 ENDBRANCH 1 65 BRANCH 1 126 ATOM 126 CB SER A 8 -0.622 3.703 0.276 0.00 0.00 +0.187 C BRANCH 126 127 ATOM 127 OG SER A 8 -1.515 4.721 0.735 0.00 0.00 -0.393 OA ATOM 128 H SER A 8 -2.422 4.466 0.511 0.00 0.00 +0.209 HD ENDBRANCH 126 127 ENDBRANCH 1 126 TORSDOF 48