REMARK Name = BDB058980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 14 4.129 4.715 -1.054 0.00 0.00 +0.159 C ATOM 2 C ARG A 14 3.505 4.061 -2.312 0.00 0.00 +0.234 C ATOM 3 O ARG A 14 4.210 3.892 -3.316 0.00 0.00 -0.274 OA ATOM 4 N CYS A 1 2.206 3.685 -2.393 0.00 0.00 -0.302 N ATOM 5 H CYS A 1 1.993 3.338 -3.323 0.00 0.00 +0.150 HD ATOM 6 CA CYS A 1 1.045 3.742 -1.475 0.00 0.00 +0.169 C ATOM 7 C CYS A 1 0.577 5.213 -1.411 0.00 0.00 +0.235 C ATOM 8 N GLN A 2 -0.147 5.695 -0.367 0.00 0.00 -0.302 N ATOM 9 H GLN A 2 -0.264 6.699 -0.528 0.00 0.00 +0.150 HD ATOM 10 CA GLN A 2 -1.368 5.112 0.236 0.00 0.00 +0.159 C ATOM 11 C GLN A 2 -2.494 5.925 -0.432 0.00 0.00 +0.234 C ATOM 12 N UNK A 3 -3.289 5.364 -1.389 0.00 0.00 -0.302 N ATOM 13 H UNK A 3 -3.864 6.108 -1.771 0.00 0.00 +0.150 HD ATOM 14 C UNK A 3 -4.041 4.095 -1.226 0.00 0.00 +0.163 C ATOM 15 C UNK A 3 -3.200 2.842 -1.567 0.00 0.00 +0.234 C ATOM 16 N SER A 4 -3.533 1.580 -1.177 0.00 0.00 -0.301 N ATOM 17 H SER A 4 -2.895 0.914 -1.595 0.00 0.00 +0.150 HD ATOM 18 CA SER A 4 -4.680 0.954 -0.465 0.00 0.00 +0.184 C ATOM 19 C SER A 4 -5.769 0.483 -1.440 0.00 0.00 +0.236 C ATOM 20 N GLU A 5 -6.734 -0.402 -1.044 0.00 0.00 -0.302 N ATOM 21 H GLU A 5 -7.419 -0.526 -1.788 0.00 0.00 +0.150 HD ATOM 22 CA GLU A 5 -6.626 -1.607 -0.195 0.00 0.00 +0.160 C ATOM 23 C GLU A 5 -7.868 -2.481 -0.516 0.00 0.00 +0.237 C ATOM 24 N PRO A 6 -7.909 -3.769 -0.036 0.00 0.00 -0.288 N ATOM 25 CA PRO A 6 -6.791 -4.641 0.335 0.00 0.00 +0.162 C ATOM 26 C PRO A 6 -6.238 -5.416 -0.891 0.00 0.00 +0.237 C ATOM 27 N PRO A 7 -5.091 -6.160 -0.712 0.00 0.00 -0.288 N ATOM 28 CA PRO A 7 -4.084 -6.042 0.349 0.00 0.00 +0.162 C ATOM 29 C PRO A 7 -3.218 -4.804 -0.004 0.00 0.00 +0.234 C ATOM 30 N GLU A 8 -2.002 -4.972 -0.618 0.00 0.00 -0.302 N ATOM 31 H GLU A 8 -1.881 -4.101 -1.127 0.00 0.00 +0.150 HD ATOM 32 CA GLU A 8 -0.802 -5.153 0.240 0.00 0.00 +0.159 C ATOM 33 C GLU A 8 0.050 -3.859 0.099 0.00 0.00 +0.234 C ATOM 34 N CYS A 9 0.108 -3.385 -1.200 0.00 0.00 -0.302 N ATOM 35 H CYS A 9 -0.069 -4.076 -1.923 0.00 0.00 +0.150 HD ATOM 36 CA CYS A 9 0.965 -2.276 -1.667 0.00 0.00 +0.169 C ATOM 37 CB CYS A 9 1.173 -1.130 -0.670 0.00 0.00 +0.112 C ATOM 38 SG CYS A 9 1.740 0.370 -1.554 0.00 0.00 -0.091 S ATOM 39 SG CYS A 1 2.347 1.602 -0.041 0.00 0.00 -0.091 S ATOM 40 C CYS A 9 2.282 -2.842 -2.242 0.00 0.00 +0.235 C ATOM 41 O CYS A 9 2.771 -2.423 -3.290 0.00 0.00 -0.274 OA ATOM 42 N PHE A 10 2.921 -3.833 -1.528 0.00 0.00 -0.302 N ATOM 43 H PHE A 10 3.345 -4.423 -2.249 0.00 0.00 +0.150 HD ATOM 44 CA PHE A 10 4.103 -3.423 -0.713 0.00 0.00 +0.163 C ATOM 45 C PHE A 10 5.373 -3.831 -1.507 0.00 0.00 +0.237 C ATOM 46 O PHE A 10 5.248 -4.628 -2.446 0.00 0.00 -0.274 OA ATOM 47 N PRO A 11 6.611 -3.380 -1.117 0.00 0.00 -0.288 N ATOM 48 CA PRO A 11 6.959 -2.382 -0.103 0.00 0.00 +0.162 C ATOM 49 CB PRO A 11 8.389 -2.770 0.271 0.00 0.00 +0.033 C ATOM 50 CG PRO A 11 8.974 -3.244 -1.060 0.00 0.00 +0.021 C ATOM 51 C PRO A 11 6.945 -0.938 -0.656 0.00 0.00 +0.234 C ATOM 52 O PRO A 11 6.912 -0.697 -1.866 0.00 0.00 -0.274 OA ATOM 53 N ASP A 12 7.087 0.127 0.199 0.00 0.00 -0.302 N ATOM 54 H ASP A 12 6.961 0.997 -0.328 0.00 0.00 +0.150 HD ATOM 55 CA ASP A 12 6.856 0.172 1.640 0.00 0.00 +0.169 C ATOM 56 C ASP A 12 5.508 0.802 2.042 0.00 0.00 +0.234 C ATOM 57 O ASP A 12 4.737 0.141 2.751 0.00 0.00 -0.274 OA ATOM 58 N GLY A 13 5.072 2.033 1.677 0.00 0.00 -0.305 N ATOM 59 H GLY A 13 4.138 2.173 2.051 0.00 0.00 +0.149 HD ATOM 60 CA GLY A 13 5.716 3.263 1.239 0.00 0.00 +0.200 C ATOM 61 C GLY A 13 6.087 3.315 -0.240 0.00 0.00 +0.231 C ATOM 62 O GLY A 13 6.928 2.547 -0.710 0.00 0.00 -0.274 OA ATOM 63 CD PRO A 11 7.803 -3.938 -1.737 0.00 0.00 +0.109 C ATOM 64 O GLU A 8 0.660 -3.367 1.041 0.00 0.00 -0.274 OA ATOM 65 O PRO A 7 -3.672 -3.658 0.059 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 7 -3.415 -7.410 0.318 0.00 0.00 +0.033 C ATOM 67 CG PRO A 7 -3.434 -7.787 -1.162 0.00 0.00 +0.021 C ATOM 68 CD PRO A 7 -4.746 -7.207 -1.664 0.00 0.00 +0.109 C ATOM 69 O PRO A 6 -6.848 -5.451 -1.962 0.00 0.00 -0.274 OA ATOM 70 CB PRO A 6 -7.473 -5.628 1.286 0.00 0.00 +0.033 C ATOM 71 CG PRO A 6 -8.839 -5.842 0.636 0.00 0.00 +0.021 C ATOM 72 CD PRO A 6 -9.169 -4.494 0.002 0.00 0.00 +0.109 C ATOM 73 O GLU A 5 -8.846 -1.972 -1.072 0.00 0.00 -0.274 OA ATOM 74 O SER A 4 -5.857 0.949 -2.579 0.00 0.00 -0.274 OA ATOM 75 O UNK A 3 -2.146 2.948 -2.208 0.00 0.00 -0.274 OA ATOM 76 O GLN A 2 -2.577 7.145 -0.245 0.00 0.00 -0.274 OA ATOM 77 O CYS A 1 0.883 6.033 -2.282 0.00 0.00 -0.274 OA ATOM 78 CB CYS A 1 1.229 3.053 -0.112 0.00 0.00 +0.112 C ATOM 79 N ARG A 14 5.523 4.248 -1.059 0.00 0.00 -0.303 N ATOM 80 H ARG A 14 5.875 4.123 -2.010 0.00 0.00 +0.149 HD ENDROOT BRANCH 32 81 ATOM 81 CB GLU A 8 0.029 -6.366 -0.211 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 CG GLU A 8 0.959 -6.897 0.879 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 CD GLU A 8 0.228 -7.706 1.909 0.00 0.00 +0.305 C ATOM 84 OE1 GLU A 8 0.065 -8.915 1.896 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 OE2 GLU A 8 -0.300 -6.955 2.892 0.00 0.00 -0.481 OA ATOM 86 HE2 GLU A 8 -0.669 -7.613 3.519 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 32 81 BRANCH 22 87 ATOM 87 CB GLU A 5 -6.609 -1.317 1.319 0.00 0.00 +0.043 C BRANCH 87 88 ATOM 88 CG GLU A 5 -7.871 -0.601 1.819 0.00 0.00 +0.123 C BRANCH 88 89 ATOM 89 CD GLU A 5 -7.798 -0.242 3.275 0.00 0.00 +0.305 C ATOM 90 OE1 GLU A 5 -8.667 -0.452 4.106 0.00 0.00 -0.251 OA BRANCH 89 91 ATOM 91 OE2 GLU A 5 -6.681 0.424 3.619 0.00 0.00 -0.481 OA ATOM 92 HE2 GLU A 5 -6.839 0.637 4.568 0.00 0.00 +0.295 HD ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 22 87 BRANCH 55 93 ATOM 93 CB ASP A 12 8.059 0.585 2.471 0.00 0.00 +0.152 C BRANCH 93 94 ATOM 94 CG ASP A 12 8.592 1.969 2.281 0.00 0.00 +0.307 C ATOM 95 OD1 ASP A 12 8.628 2.791 3.186 0.00 0.00 -0.251 OA BRANCH 94 96 ATOM 96 OD2 ASP A 12 9.080 2.232 1.057 0.00 0.00 -0.481 OA ATOM 97 HD2 ASP A 12 8.907 1.554 0.370 0.00 0.00 +0.295 HD ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 55 93 BRANCH 44 98 ATOM 98 CB PHE A 10 4.042 -4.071 0.688 0.00 0.00 +0.067 C BRANCH 98 99 ATOM 99 CG PHE A 10 4.597 -5.470 0.876 0.00 0.00 -0.045 A ATOM 100 CD2 PHE A 10 5.361 -5.761 2.018 0.00 0.00 +0.004 A ATOM 101 CE2 PHE A 10 5.873 -7.043 2.231 0.00 0.00 +0.000 A ATOM 102 CZ PHE A 10 5.638 -8.052 1.304 0.00 0.00 +0.000 A ATOM 103 CE1 PHE A 10 4.856 -7.787 0.181 0.00 0.00 +0.000 A ATOM 104 CD1 PHE A 10 4.336 -6.508 -0.027 0.00 0.00 +0.004 A ENDBRANCH 98 99 ENDBRANCH 44 98 BRANCH 18 105 ATOM 105 CB SER A 4 -5.289 1.810 0.643 0.00 0.00 +0.187 C BRANCH 105 106 ATOM 106 OG SER A 4 -4.288 2.184 1.581 0.00 0.00 -0.393 OA ATOM 107 H SER A 4 -4.655 2.957 2.071 0.00 0.00 +0.209 HD ENDBRANCH 105 106 ENDBRANCH 18 105 BRANCH 1 108 ATOM 108 CB ARG A 14 4.081 6.242 -1.192 0.00 0.00 +0.033 C BRANCH 108 109 ATOM 109 CG ARG A 14 4.544 7.012 0.049 0.00 0.00 +0.023 C BRANCH 109 110 ATOM 110 CD ARG A 14 6.061 7.173 0.151 0.00 0.00 +0.115 C BRANCH 110 111 ATOM 111 NE ARG A 14 6.367 8.045 1.270 0.00 0.00 -0.356 N ATOM 112 HE ARG A 14 6.676 7.544 2.100 0.00 0.00 +0.162 HD BRANCH 111 115 ATOM 113 NH1 ARG A 14 7.874 9.528 2.119 0.00 0.00 -0.269 NA ATOM 114 HH1 ARG A 14 8.243 10.454 1.875 0.00 0.00 +0.190 HD ATOM 115 CZ ARG A 14 7.032 9.211 1.201 0.00 0.00 +0.188 C BRANCH 115 116 ATOM 116 NH2 ARG A 14 6.784 10.016 0.151 0.00 0.00 -0.370 N ATOM 117 HH21 ARG A 14 5.846 9.861 -0.206 0.00 0.00 +0.159 HD ATOM 118 HH22 ARG A 14 7.416 9.812 -0.614 0.00 0.00 +0.159 HD ENDBRANCH 115 116 ENDBRANCH 111 115 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 1 108 BRANCH 14 119 ATOM 119 C UNK A 3 -5.301 4.120 -2.121 0.00 0.00 +0.067 C BRANCH 119 120 ATOM 120 C UNK A 3 -6.225 5.303 -1.900 0.00 0.00 -0.045 A ATOM 121 C UNK A 3 -6.562 6.135 -2.977 0.00 0.00 +0.005 A ATOM 122 C UNK A 3 -7.406 7.236 -2.793 0.00 0.00 +0.014 A ATOM 123 C UNK A 3 -7.938 7.493 -1.534 0.00 0.00 +0.013 A ATOM 124 I UNK A 3 -9.204 9.116 -1.255 0.00 0.00 -0.044 I ATOM 125 C UNK A 3 -7.633 6.661 -0.457 0.00 0.00 +0.014 A ATOM 126 C UNK A 3 -6.777 5.572 -0.640 0.00 0.00 +0.005 A ENDBRANCH 119 120 ENDBRANCH 14 119 BRANCH 10 127 ATOM 127 CB GLN A 2 -1.271 5.396 1.744 0.00 0.00 +0.041 C BRANCH 127 128 ATOM 128 CG GLN A 2 -2.347 4.752 2.607 0.00 0.00 +0.098 C BRANCH 128 129 ATOM 129 CD GLN A 2 -3.722 5.376 2.497 0.00 0.00 +0.211 C ATOM 130 OE1 GLN A 2 -4.717 4.735 2.167 0.00 0.00 -0.276 OA ATOM 131 NE2 GLN A 2 -3.819 6.688 2.843 0.00 0.00 -0.329 N ATOM 132 HE21 GLN A 2 -3.015 7.304 2.826 0.00 0.00 +0.145 HD ATOM 133 HE22 GLN A 2 -4.708 7.139 2.660 0.00 0.00 +0.145 HD ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 10 127 TORSDOF 26