REMARK Name = BDB048998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 10 -8.281 -1.487 0.325 0.00 0.00 +0.159 C ATOM 2 C LEU A 10 -8.489 0.042 0.358 0.00 0.00 +0.234 C ATOM 3 O LEU A 10 -8.562 0.652 1.433 0.00 0.00 -0.274 OA ATOM 4 N ARG A 11 -8.520 0.774 -0.786 0.00 0.00 -0.302 N ATOM 5 H ARG A 11 -8.752 1.744 -0.602 0.00 0.00 +0.150 HD ATOM 6 CA ARG A 11 -8.260 0.385 -2.167 0.00 0.00 +0.159 C ATOM 7 C ARG A 11 -7.160 1.134 -2.976 0.00 0.00 +0.234 C ATOM 8 O ARG A 11 -6.982 0.826 -4.160 0.00 0.00 -0.274 OA ATOM 9 N UNK A 12 -6.304 2.053 -2.445 0.00 0.00 -0.302 N ATOM 10 H UNK A 12 -5.771 2.492 -3.195 0.00 0.00 +0.150 HD ATOM 11 C UNK A 12 -6.528 2.960 -1.307 0.00 0.00 +0.169 C ATOM 12 C UNK A 12 -5.309 3.865 -1.024 0.00 0.00 +0.100 C ATOM 13 S UNK A 12 -4.695 4.722 -2.526 0.00 0.00 -0.158 S ATOM 14 C UNK A 12 -3.348 5.738 -1.813 0.00 0.00 +0.078 C ATOM 15 C UNK A 12 -2.258 4.855 -1.226 0.00 0.00 +0.107 C ATOM 16 C UNK A 12 -0.972 5.608 -0.926 0.00 0.00 +0.219 C ATOM 17 O UNK A 12 -0.905 6.831 -1.009 0.00 0.00 -0.275 OA ATOM 18 N UNK A 12 0.103 4.831 -0.520 0.00 0.00 -0.269 N ATOM 19 C UNK A 12 1.403 5.473 -0.466 0.00 0.00 +0.221 C ATOM 20 N UNK A 12 2.423 4.527 -0.079 0.00 0.00 -0.269 N ATOM 21 C UNK A 12 3.269 4.045 -1.080 0.00 0.00 +0.219 C ATOM 22 C UNK A 12 4.186 2.897 -0.691 0.00 0.00 +0.107 C ATOM 23 C UNK A 2 5.167 2.466 -1.774 0.00 0.00 +0.078 C ATOM 24 S UNK A 2 6.480 3.621 -2.296 0.00 0.00 -0.158 S ATOM 25 C UNK A 2 6.965 4.458 -0.742 0.00 0.00 +0.100 C ATOM 26 C UNK A 2 8.145 3.935 0.104 0.00 0.00 +0.169 C ATOM 27 C UNK A 2 9.130 3.058 -0.677 0.00 0.00 +0.235 C ATOM 28 N UNK A 3 9.014 1.700 -0.721 0.00 0.00 -0.302 N ATOM 29 H UNK A 3 9.700 1.345 -1.378 0.00 0.00 +0.150 HD ATOM 30 C UNK A 3 8.708 0.739 0.354 0.00 0.00 +0.163 C ATOM 31 C UNK A 3 7.218 0.555 0.736 0.00 0.00 +0.234 C ATOM 32 N ARG A 4 6.728 -0.691 1.043 0.00 0.00 -0.302 N ATOM 33 H ARG A 4 5.715 -0.689 1.180 0.00 0.00 +0.150 HD ATOM 34 CA ARG A 4 7.295 -1.998 0.696 0.00 0.00 +0.159 C ATOM 35 C ARG A 4 6.881 -2.293 -0.767 0.00 0.00 +0.234 C ATOM 36 N LEU A 5 5.632 -2.624 -1.190 0.00 0.00 -0.302 N ATOM 37 H LEU A 5 5.647 -2.621 -2.208 0.00 0.00 +0.150 HD ATOM 38 CA LEU A 5 4.581 -3.520 -0.645 0.00 0.00 +0.159 C ATOM 39 C LEU A 5 3.886 -2.879 0.602 0.00 0.00 +0.237 C ATOM 40 N PRO A 6 2.906 -3.532 1.327 0.00 0.00 -0.288 N ATOM 41 CA PRO A 6 2.384 -4.901 1.170 0.00 0.00 +0.162 C ATOM 42 C PRO A 6 1.562 -5.156 -0.117 0.00 0.00 +0.234 C ATOM 43 N UNK A 7 0.498 -4.408 -0.513 0.00 0.00 -0.302 N ATOM 44 H UNK A 7 0.169 -4.710 -1.423 0.00 0.00 +0.150 HD ATOM 45 C UNK A 7 -0.383 -3.513 0.242 0.00 0.00 +0.169 C ATOM 46 C UNK A 7 -1.014 -2.407 -0.616 0.00 0.00 +0.100 C ATOM 47 S UNK A 7 0.192 -1.437 -1.593 0.00 0.00 -0.158 S ATOM 48 C UNK A 7 0.982 -0.447 -0.284 0.00 0.00 +0.078 C ATOM 49 C UNK A 7 0.018 0.556 0.340 0.00 0.00 +0.107 C ATOM 50 C UNK A 7 0.838 1.577 1.100 0.00 0.00 +0.219 C ATOM 51 N UNK A 7 0.954 2.841 0.566 0.00 0.00 -0.269 N ATOM 52 O UNK A 7 1.412 1.237 2.137 0.00 0.00 -0.275 OA ATOM 53 C UNK A 7 -1.499 -4.324 0.939 0.00 0.00 +0.235 C ATOM 54 O UNK A 7 -1.716 -4.174 2.143 0.00 0.00 -0.274 OA ATOM 55 N ARG A 8 -2.289 -5.222 0.291 0.00 0.00 -0.302 N ATOM 56 H ARG A 8 -2.925 -5.685 0.930 0.00 0.00 +0.150 HD ATOM 57 CA ARG A 8 -2.620 -5.379 -1.129 0.00 0.00 +0.159 C ATOM 58 C ARG A 8 -3.869 -4.526 -1.487 0.00 0.00 +0.234 C ATOM 59 O ARG A 8 -4.128 -4.202 -2.643 0.00 0.00 -0.274 OA ATOM 60 N GLN A 9 -4.740 -4.313 -0.449 0.00 0.00 -0.302 N ATOM 61 H GLN A 9 -4.372 -4.363 0.497 0.00 0.00 +0.150 HD ATOM 62 CA GLN A 9 -6.002 -3.566 -0.562 0.00 0.00 +0.159 C ATOM 63 C GLN A 9 -6.026 -2.663 0.698 0.00 0.00 +0.234 C ATOM 64 O GLN A 9 -5.141 -2.770 1.555 0.00 0.00 -0.274 OA ATOM 65 O PRO A 6 1.839 -6.126 -0.830 0.00 0.00 -0.274 OA ATOM 66 CB PRO A 6 1.617 -5.191 2.463 0.00 0.00 +0.033 C ATOM 67 CG PRO A 6 2.275 -4.270 3.476 0.00 0.00 +0.021 C ATOM 68 CD PRO A 6 2.587 -3.027 2.659 0.00 0.00 +0.109 C ATOM 69 O LEU A 5 4.197 -1.723 0.931 0.00 0.00 -0.274 OA ATOM 70 O ARG A 4 7.709 -2.070 -1.663 0.00 0.00 -0.274 OA ATOM 71 O UNK A 3 6.461 1.518 0.861 0.00 0.00 -0.274 OA ATOM 72 O UNK A 2 10.023 3.574 -1.363 0.00 0.00 -0.274 OA ATOM 73 O UNK A 12 3.231 4.490 -2.224 0.00 0.00 -0.275 OA ATOM 74 C UNK A 7 2.015 3.701 1.031 0.00 0.00 +0.221 C ATOM 75 C UNK A 12 0.081 3.386 -0.454 0.00 0.00 +0.221 C ATOM 76 N LEU A 10 -6.937 -1.680 0.878 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -6.770 -1.177 1.748 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 78 ATOM 78 N UNK A 2 8.940 5.112 0.506 0.00 0.00 -0.302 N ATOM 79 H UNK A 2 9.367 5.597 -0.279 0.00 0.00 +0.150 HD ATOM 80 C ARG A 1 9.541 5.263 1.736 0.00 0.00 +0.230 C ATOM 81 O ARG A 1 9.366 4.496 2.676 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA ARG A 1 10.485 6.487 1.793 0.00 0.00 +0.138 C BRANCH 82 83 ATOM 83 N ARG A 1 10.688 6.919 3.189 0.00 0.00 -0.320 NA ATOM 84 H1 ARG A 1 11.045 6.113 3.712 0.00 0.00 +0.119 HD ATOM 85 H2 ARG A 1 9.766 7.084 3.600 0.00 0.00 +0.119 HD ENDBRANCH 82 83 BRANCH 82 86 ATOM 86 CB ARG A 1 11.824 6.138 1.128 0.00 0.00 +0.029 C BRANCH 86 87 ATOM 87 CG ARG A 1 12.748 7.335 0.871 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 CD ARG A 1 12.179 8.404 -0.066 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 NE ARG A 1 11.981 7.885 -1.409 0.00 0.00 -0.356 N ATOM 90 HE ARG A 1 11.680 6.917 -1.449 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 CZ ARG A 1 11.401 8.605 -2.402 0.00 0.00 +0.188 C ATOM 92 NH1 ARG A 1 11.147 9.859 -2.424 0.00 0.00 -0.269 NA ATOM 93 HH1 ARG A 1 11.484 10.294 -1.560 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 NH2 ARG A 1 11.101 7.840 -3.460 0.00 0.00 -0.370 N ATOM 95 HH21 ARG A 1 11.813 7.168 -3.727 0.00 0.00 +0.159 HD ATOM 96 HH22 ARG A 1 10.835 8.419 -4.247 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 82 86 ENDBRANCH 80 82 ENDBRANCH 26 78 BRANCH 11 97 ATOM 97 C UNK A 12 -7.770 3.817 -1.589 0.00 0.00 +0.235 C ATOM 98 N ARG A 13 -8.493 4.174 -0.462 0.00 0.00 -0.301 N ATOM 99 H ARG A 13 -7.957 4.415 0.365 0.00 0.00 +0.150 HD ATOM 100 O UNK A 12 -8.161 4.082 -2.725 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 CA ARG A 13 -9.737 4.930 -0.667 0.00 0.00 +0.182 C BRANCH 101 102 ATOM 102 C ARG A 13 -9.436 6.401 -0.987 0.00 0.00 +0.325 C ATOM 103 O ARG A 13 -8.440 6.976 -0.546 0.00 0.00 -0.249 OA BRANCH 102 104 ATOM 104 OXT ARG A 13 -10.367 6.999 -1.766 0.00 0.00 -0.479 OA ATOM 105 HXT ARG A 13 -11.070 6.386 -2.113 0.00 0.00 +0.295 HD ENDBRANCH 102 104 ENDBRANCH 101 102 BRANCH 101 106 ATOM 106 CB ARG A 13 -10.716 4.802 0.500 0.00 0.00 +0.035 C BRANCH 106 107 ATOM 107 CG ARG A 13 -10.208 5.326 1.846 0.00 0.00 +0.023 C BRANCH 107 108 ATOM 108 CD ARG A 13 -11.323 5.276 2.894 0.00 0.00 +0.115 C BRANCH 108 109 ATOM 109 NE ARG A 13 -10.913 5.957 4.111 0.00 0.00 -0.356 N ATOM 110 HE ARG A 13 -9.966 5.739 4.403 0.00 0.00 +0.162 HD BRANCH 109 111 ATOM 111 CZ ARG A 13 -11.777 6.068 5.146 0.00 0.00 +0.188 C ATOM 112 NH1 ARG A 13 -13.009 5.715 5.113 0.00 0.00 -0.269 NA ATOM 113 HH1 ARG A 13 -13.449 5.888 6.017 0.00 0.00 +0.190 HD BRANCH 111 114 ATOM 114 NH2 ARG A 13 -11.187 6.615 6.230 0.00 0.00 -0.370 N ATOM 115 HH21 ARG A 13 -10.566 7.375 5.972 0.00 0.00 +0.159 HD ATOM 116 HH22 ARG A 13 -11.839 6.929 6.937 0.00 0.00 +0.159 HD ENDBRANCH 111 114 ENDBRANCH 109 111 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 101 106 ENDBRANCH 98 101 ENDBRANCH 11 97 BRANCH 30 117 ATOM 117 C UNK A 3 9.523 0.939 1.649 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 C UNK A 3 11.019 0.851 1.447 0.00 0.00 -0.045 A ATOM 119 C UNK A 3 11.627 -0.360 1.085 0.00 0.00 +0.006 A ATOM 120 C UNK A 3 13.005 -0.422 0.880 0.00 0.00 +0.038 A ATOM 121 C UNK A 3 13.778 0.721 1.043 0.00 0.00 +0.123 A ATOM 122 F UNK A 3 15.097 0.653 0.832 0.00 0.00 -0.205 F ATOM 123 C UNK A 3 13.199 1.923 1.421 0.00 0.00 +0.038 A ATOM 124 C UNK A 3 11.820 1.989 1.626 0.00 0.00 +0.006 A ENDBRANCH 117 118 ENDBRANCH 30 117 BRANCH 6 125 ATOM 125 CB ARG A 11 -9.591 0.347 -2.960 0.00 0.00 +0.033 C BRANCH 125 126 ATOM 126 CG ARG A 11 -10.227 1.732 -3.107 0.00 0.00 +0.023 C BRANCH 126 127 ATOM 127 CD ARG A 11 -11.626 1.714 -3.720 0.00 0.00 +0.115 C BRANCH 127 128 ATOM 128 NE ARG A 11 -12.089 3.085 -3.941 0.00 0.00 -0.356 N ATOM 129 HE ARG A 11 -11.626 3.484 -4.748 0.00 0.00 +0.162 HD BRANCH 128 130 ATOM 130 CZ ARG A 11 -12.361 3.978 -2.953 0.00 0.00 +0.188 C ATOM 131 NH1 ARG A 11 -12.156 5.246 -3.072 0.00 0.00 -0.269 NA ATOM 132 HH1 ARG A 11 -11.854 5.414 -4.040 0.00 0.00 +0.190 HD BRANCH 130 133 ATOM 133 NH2 ARG A 11 -12.817 3.476 -1.799 0.00 0.00 -0.370 N ATOM 134 HH21 ARG A 11 -13.234 4.195 -1.207 0.00 0.00 +0.159 HD ATOM 135 HH22 ARG A 11 -13.443 2.692 -1.890 0.00 0.00 +0.159 HD ENDBRANCH 130 133 ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 6 125 BRANCH 1 136 ATOM 136 CB LEU A 10 -9.304 -2.203 1.237 0.00 0.00 +0.034 C BRANCH 136 138 ATOM 137 CD1 LEU A 10 -10.919 -3.034 -0.567 0.00 0.00 +0.007 C ATOM 138 CG LEU A 10 -10.767 -2.286 0.756 0.00 0.00 -0.015 C ATOM 139 CD2 LEU A 10 -11.471 -0.932 0.687 0.00 0.00 +0.007 C ENDBRANCH 136 138 ENDBRANCH 1 136 BRANCH 34 140 ATOM 140 CB ARG A 4 7.023 -3.038 1.784 0.00 0.00 +0.033 C BRANCH 140 141 ATOM 141 CG ARG A 4 7.937 -4.266 1.700 0.00 0.00 +0.023 C BRANCH 141 142 ATOM 142 CD ARG A 4 9.327 -4.019 2.295 0.00 0.00 +0.115 C BRANCH 142 143 ATOM 143 NE ARG A 4 10.104 -5.242 2.278 0.00 0.00 -0.356 N ATOM 144 HE ARG A 4 10.414 -5.519 1.354 0.00 0.00 +0.162 HD BRANCH 143 145 ATOM 145 CZ ARG A 4 9.911 -6.298 3.097 0.00 0.00 +0.188 C ATOM 146 NH1 ARG A 4 9.210 -6.365 4.166 0.00 0.00 -0.269 NA ATOM 147 HH1 ARG A 4 8.795 -5.453 4.360 0.00 0.00 +0.190 HD BRANCH 145 148 ATOM 148 NH2 ARG A 4 10.598 -7.378 2.688 0.00 0.00 -0.370 N ATOM 149 HH21 ARG A 4 11.572 -7.172 2.500 0.00 0.00 +0.159 HD ATOM 150 HH22 ARG A 4 10.529 -8.101 3.398 0.00 0.00 +0.159 HD ENDBRANCH 145 148 ENDBRANCH 143 145 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 34 140 BRANCH 38 151 ATOM 151 CB LEU A 5 5.115 -4.960 -0.520 0.00 0.00 +0.034 C BRANCH 151 152 ATOM 152 CG LEU A 5 5.993 -5.497 -1.675 0.00 0.00 -0.015 C ATOM 153 CD2 LEU A 5 6.496 -6.902 -1.328 0.00 0.00 +0.007 C ATOM 154 CD1 LEU A 5 5.229 -5.535 -3.002 0.00 0.00 +0.007 C ENDBRANCH 151 152 ENDBRANCH 38 151 BRANCH 62 155 ATOM 155 CB GLN A 9 -7.168 -4.548 -0.676 0.00 0.00 +0.041 C BRANCH 155 156 ATOM 156 CG GLN A 9 -7.102 -5.380 -1.961 0.00 0.00 +0.098 C BRANCH 156 157 ATOM 157 CD GLN A 9 -8.313 -6.269 -2.135 0.00 0.00 +0.211 C ATOM 158 OE1 GLN A 9 -9.266 -6.302 -1.367 0.00 0.00 -0.276 OA ATOM 159 NE2 GLN A 9 -8.262 -7.057 -3.247 0.00 0.00 -0.329 N ATOM 160 HE21 GLN A 9 -7.554 -6.942 -3.961 0.00 0.00 +0.145 HD ATOM 161 HE22 GLN A 9 -9.071 -7.629 -3.456 0.00 0.00 +0.145 HD ENDBRANCH 156 157 ENDBRANCH 155 156 ENDBRANCH 62 155 BRANCH 57 162 ATOM 162 CB ARG A 8 -2.958 -6.841 -1.462 0.00 0.00 +0.033 C BRANCH 162 163 ATOM 163 CG ARG A 8 -1.768 -7.810 -1.463 0.00 0.00 +0.023 C BRANCH 163 164 ATOM 164 CD ARG A 8 -1.063 -8.044 -0.128 0.00 0.00 +0.115 C BRANCH 164 165 ATOM 165 NE ARG A 8 -1.999 -8.334 0.951 0.00 0.00 -0.356 N ATOM 166 HE ARG A 8 -1.831 -7.727 1.742 0.00 0.00 +0.162 HD BRANCH 165 167 ATOM 167 CZ ARG A 8 -2.324 -9.586 1.341 0.00 0.00 +0.188 C ATOM 168 NH1 ARG A 8 -2.665 -9.901 2.541 0.00 0.00 -0.269 NA ATOM 169 HH1 ARG A 8 -2.665 -9.067 3.128 0.00 0.00 +0.190 HD BRANCH 167 170 ATOM 170 NH2 ARG A 8 -2.280 -10.554 0.410 0.00 0.00 -0.370 N ATOM 171 HH21 ARG A 8 -2.792 -10.326 -0.429 0.00 0.00 +0.159 HD ATOM 172 HH22 ARG A 8 -2.643 -11.414 0.815 0.00 0.00 +0.159 HD ENDBRANCH 167 170 ENDBRANCH 165 167 ENDBRANCH 164 165 ENDBRANCH 163 164 ENDBRANCH 162 163 ENDBRANCH 57 162 TORSDOF 46