REMARK Name = BDB058213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 8 4.358 -3.329 -3.491 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N HIS A 9 2.126 -4.121 -4.228 0.00 0.00 -0.302 N ATOM 3 H HIS A 9 1.855 -3.336 -3.642 0.00 0.00 +0.150 HD ATOM 4 C HIS A 8 3.504 -4.307 -4.337 0.00 0.00 +0.234 C ATOM 5 O HIS A 8 3.991 -5.016 -5.214 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA HIS A 9 1.310 -4.380 -5.423 0.00 0.00 +0.165 C BRANCH 6 9 ATOM 7 N ALA A 10 -0.782 -3.878 -4.179 0.00 0.00 -0.303 N ATOM 8 H ALA A 10 -0.443 -4.560 -3.510 0.00 0.00 +0.149 HD ATOM 9 C HIS A 9 -0.057 -3.676 -5.341 0.00 0.00 +0.234 C ATOM 10 O HIS A 9 -0.507 -3.025 -6.284 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA ALA A 10 -2.168 -3.422 -4.077 0.00 0.00 +0.156 C ATOM 12 CB ALA A 10 -2.997 -4.366 -3.213 0.00 0.00 +0.038 C BRANCH 11 15 ATOM 13 N TYR A 11 -2.751 -1.045 -4.295 0.00 0.00 -0.302 N ATOM 14 H TYR A 11 -3.190 -1.389 -5.151 0.00 0.00 +0.150 HD ATOM 15 C ALA A 10 -2.230 -2.014 -3.456 0.00 0.00 +0.234 C ATOM 16 O ALA A 10 -1.843 -1.791 -2.314 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 CA TYR A 11 -3.410 0.135 -3.725 0.00 0.00 +0.163 C BRANCH 17 20 ATOM 18 N LEU A 12 -5.529 0.200 -2.457 0.00 0.00 -0.302 N ATOM 19 H LEU A 12 -4.992 0.588 -1.682 0.00 0.00 +0.150 HD ATOM 20 C TYR A 11 -4.880 -0.301 -3.555 0.00 0.00 +0.234 C ATOM 21 O TYR A 11 -5.439 -1.003 -4.401 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 CA LEU A 12 -6.992 0.160 -2.326 0.00 0.00 +0.159 C BRANCH 22 25 ATOM 23 CA PRO A 13 -6.364 2.336 0.619 0.00 0.00 +0.162 C ATOM 24 N PRO A 13 -7.080 1.226 -0.065 0.00 0.00 -0.288 N ATOM 25 C LEU A 12 -7.337 1.374 -1.426 0.00 0.00 +0.237 C ATOM 26 O LEU A 12 -7.606 2.471 -1.919 0.00 0.00 -0.274 OA ATOM 27 CD PRO A 13 -8.174 0.773 0.778 0.00 0.00 +0.109 C ATOM 28 CG PRO A 13 -7.734 1.112 2.184 0.00 0.00 +0.021 C ATOM 29 CB PRO A 13 -7.036 2.446 1.994 0.00 0.00 +0.033 C BRANCH 23 32 ATOM 30 N SER A 14 -4.051 2.518 1.640 0.00 0.00 -0.301 N ATOM 31 H SER A 14 -3.192 1.973 1.583 0.00 0.00 +0.150 HD ATOM 32 C PRO A 13 -4.867 1.953 0.687 0.00 0.00 +0.234 C ATOM 33 O PRO A 13 -4.364 1.105 -0.058 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 CA SER A 14 -3.623 3.938 1.627 0.00 0.00 +0.184 C BRANCH 34 37 ATOM 35 N ILE A 15 -3.046 3.451 3.973 0.00 0.00 -0.302 N ATOM 36 H ILE A 15 -3.822 2.805 3.879 0.00 0.00 +0.150 HD ATOM 37 C SER A 14 -2.736 4.210 2.860 0.00 0.00 +0.236 C ATOM 38 O SER A 14 -1.910 5.118 2.889 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 CA ILE A 15 -2.556 3.795 5.317 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C ILE A 15 -1.165 3.203 5.678 0.00 0.00 +0.234 C ATOM 41 N GLY A 16 -0.479 2.637 4.629 0.00 0.00 -0.305 N ATOM 42 H GLY A 16 -1.042 2.352 3.837 0.00 0.00 +0.149 HD ATOM 43 O ILE A 15 -0.702 3.269 6.811 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 CA GLY A 16 0.732 1.882 4.879 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 C GLY A 16 0.402 0.453 5.326 0.00 0.00 +0.231 C ATOM 46 N GLY A 17 1.509 -0.285 5.687 0.00 0.00 -0.305 N ATOM 47 H GLY A 17 2.396 0.179 5.846 0.00 0.00 +0.149 HD ATOM 48 O GLY A 16 -0.736 -0.019 5.316 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 CA GLY A 17 1.391 -1.632 6.216 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C GLY A 17 2.781 -2.241 6.413 0.00 0.00 +0.231 C ATOM 51 N VAL A 18 2.759 -3.594 6.701 0.00 0.00 -0.301 N ATOM 52 H VAL A 18 1.947 -4.107 6.380 0.00 0.00 +0.150 HD ATOM 53 O GLY A 17 3.804 -1.560 6.402 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 CA VAL A 18 3.985 -4.380 6.914 0.00 0.00 +0.184 C BRANCH 54 55 ATOM 55 CB VAL A 18 4.633 -4.851 5.586 0.00 0.00 +0.014 C ATOM 56 CG2 VAL A 18 5.233 -3.741 4.722 0.00 0.00 +0.009 C ATOM 57 CG1 VAL A 18 5.658 -5.970 5.796 0.00 0.00 +0.009 C ENDBRANCH 54 55 BRANCH 54 58 ATOM 58 C VAL A 18 4.862 -3.734 8.003 0.00 0.00 +0.326 C ATOM 59 O VAL A 18 4.455 -3.217 9.034 0.00 0.00 -0.249 OA BRANCH 58 60 ATOM 60 OXT VAL A 18 6.189 -3.787 7.781 0.00 0.00 -0.479 OA ATOM 61 HXT VAL A 18 6.562 -3.258 8.517 0.00 0.00 +0.295 HD ENDBRANCH 58 60 ENDBRANCH 54 58 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 62 ATOM 62 CB ILE A 15 -3.591 3.505 6.439 0.00 0.00 +0.015 C ATOM 63 CG2 ILE A 15 -4.931 4.208 6.181 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 CD1 ILE A 15 -4.525 1.136 5.824 0.00 0.00 +0.004 C ATOM 65 CG1 ILE A 15 -3.780 2.015 6.813 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 39 62 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 66 ATOM 66 CB SER A 14 -4.707 5.019 1.578 0.00 0.00 +0.187 C BRANCH 66 67 ATOM 67 OG SER A 14 -5.105 5.267 0.234 0.00 0.00 -0.393 OA ATOM 68 H SER A 14 -4.356 5.732 -0.203 0.00 0.00 +0.209 HD ENDBRANCH 66 67 ENDBRANCH 34 66 ENDBRANCH 30 34 ENDBRANCH 23 32 ENDBRANCH 22 25 BRANCH 22 69 ATOM 69 CB LEU A 12 -7.503 -1.228 -1.909 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 CG LEU A 12 -8.925 -1.558 -2.426 0.00 0.00 -0.015 C ATOM 71 CD2 LEU A 12 -9.307 -2.988 -2.035 0.00 0.00 +0.007 C ATOM 72 CD1 LEU A 12 -10.007 -0.591 -1.942 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 22 69 ENDBRANCH 18 22 ENDBRANCH 17 20 BRANCH 17 73 ATOM 73 CB TYR A 11 -3.428 1.330 -4.692 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 CG TYR A 11 -2.079 1.919 -5.033 0.00 0.00 -0.045 A ATOM 75 CD2 TYR A 11 -1.495 1.676 -6.285 0.00 0.00 +0.007 A ATOM 76 CE2 TYR A 11 -0.266 2.246 -6.617 0.00 0.00 +0.045 A ATOM 77 CZ TYR A 11 0.388 3.051 -5.690 0.00 0.00 +0.117 A ATOM 78 CE1 TYR A 11 -0.194 3.337 -4.465 0.00 0.00 +0.045 A ATOM 79 CD1 TYR A 11 -1.421 2.762 -4.130 0.00 0.00 +0.007 A BRANCH 77 80 ATOM 80 OH TYR A 11 1.626 3.557 -5.957 0.00 0.00 -0.507 OA ATOM 81 HH TYR A 11 2.112 2.876 -6.461 0.00 0.00 +0.292 HD ENDBRANCH 77 80 ENDBRANCH 73 74 ENDBRANCH 17 73 ENDBRANCH 13 17 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 82 ATOM 82 CB HIS A 9 1.148 -5.859 -5.828 0.00 0.00 +0.086 C BRANCH 82 83 ATOM 83 CG HIS A 9 0.420 -6.711 -4.841 0.00 0.00 +0.038 A ATOM 84 ND1 HIS A 9 -0.866 -7.154 -5.034 0.00 0.00 -0.348 N ATOM 85 HD1 HIS A 9 -1.457 -6.985 -5.838 0.00 0.00 +0.166 HD ATOM 86 CE1 HIS A 9 -1.224 -7.880 -3.932 0.00 0.00 +0.196 A ATOM 87 NE2 HIS A 9 -0.249 -7.931 -3.055 0.00 0.00 -0.244 NA ATOM 88 CD2 HIS A 9 0.794 -7.250 -3.624 0.00 0.00 +0.133 A ENDBRANCH 82 83 ENDBRANCH 6 82 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 89 ATOM 89 N HIS A 8 3.929 -3.123 -2.102 0.00 0.00 -0.302 N ATOM 90 H HIS A 8 4.049 -2.173 -1.771 0.00 0.00 +0.150 HD ATOM 91 C LEU A 7 4.047 -4.138 -1.165 0.00 0.00 +0.234 C ATOM 92 O LEU A 7 4.191 -5.307 -1.503 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA LEU A 7 4.035 -3.672 0.320 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N LEU A 7 3.805 -4.817 1.202 0.00 0.00 -0.302 N ATOM 95 H LEU A 7 4.618 -5.269 1.611 0.00 0.00 +0.150 HD ATOM 96 C ILE A 6 2.659 -5.471 1.552 0.00 0.00 +0.234 C ATOM 97 O ILE A 6 2.773 -6.421 2.327 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 CA ILE A 6 1.298 -5.054 0.935 0.00 0.00 +0.162 C BRANCH 98 99 ATOM 99 N ILE A 6 0.893 -3.669 1.194 0.00 0.00 -0.302 N ATOM 100 H ILE A 6 0.325 -3.214 0.487 0.00 0.00 +0.150 HD ATOM 101 C PRO A 5 0.742 -3.147 2.467 0.00 0.00 +0.234 C ATOM 102 O PRO A 5 1.181 -3.682 3.480 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 CA PRO A 5 -0.166 -1.901 2.529 0.00 0.00 +0.162 C ATOM 104 N PRO A 5 -0.297 -1.228 1.221 0.00 0.00 -0.288 N ATOM 105 C TYR A 4 0.584 -0.190 0.932 0.00 0.00 +0.237 C ATOM 106 O TYR A 4 1.409 0.217 1.760 0.00 0.00 -0.274 OA ATOM 107 CD PRO A 5 -1.702 -1.133 0.845 0.00 0.00 +0.109 C ATOM 108 CG PRO A 5 -2.436 -1.251 2.173 0.00 0.00 +0.021 C ATOM 109 CB PRO A 5 -1.593 -2.271 2.926 0.00 0.00 +0.033 C BRANCH 105 110 ATOM 110 CA TYR A 4 0.617 0.308 -0.525 0.00 0.00 +0.163 C BRANCH 110 111 ATOM 111 N TYR A 4 0.875 1.740 -0.534 0.00 0.00 -0.302 N ATOM 112 H TYR A 4 1.839 2.056 -0.455 0.00 0.00 +0.150 HD ATOM 113 C ASN A 3 -0.051 2.652 -0.085 0.00 0.00 +0.234 C ATOM 114 O ASN A 3 -1.161 2.341 0.342 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 CA ASN A 3 0.438 4.116 -0.126 0.00 0.00 +0.168 C BRANCH 115 116 ATOM 116 N ASN A 3 1.795 4.173 -0.693 0.00 0.00 -0.302 N ATOM 117 H ASN A 3 1.909 4.109 -1.698 0.00 0.00 +0.150 HD ATOM 118 C TYR A 2 2.885 4.606 0.036 0.00 0.00 +0.234 C ATOM 119 O TYR A 2 2.814 4.772 1.250 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 CA TYR A 2 4.210 4.639 -0.770 0.00 0.00 +0.163 C BRANCH 120 121 ATOM 121 N TYR A 2 3.977 4.883 -2.200 0.00 0.00 -0.302 N ATOM 122 H TYR A 2 4.652 4.485 -2.850 0.00 0.00 +0.150 HD ATOM 123 C TYR A 1 3.462 6.090 -2.645 0.00 0.00 +0.231 C ATOM 124 O TYR A 1 2.963 6.917 -1.889 0.00 0.00 -0.274 OA BRANCH 123 125 ATOM 125 CA TYR A 1 3.621 6.263 -4.171 0.00 0.00 +0.142 C BRANCH 125 126 ATOM 126 N TYR A 1 5.082 6.207 -4.455 0.00 0.00 -0.320 NA ATOM 127 H1 TYR A 1 5.217 6.302 -5.463 0.00 0.00 +0.119 HD ATOM 128 H2 TYR A 1 5.515 7.043 -4.051 0.00 0.00 +0.119 HD ENDBRANCH 125 126 BRANCH 125 129 ATOM 129 CB TYR A 1 2.976 7.561 -4.687 0.00 0.00 +0.063 C BRANCH 129 130 ATOM 130 CG TYR A 1 1.518 7.372 -5.044 0.00 0.00 -0.045 A ATOM 131 CD2 TYR A 1 0.513 7.581 -4.090 0.00 0.00 +0.007 A ATOM 132 CE2 TYR A 1 -0.829 7.367 -4.418 0.00 0.00 +0.045 A ATOM 133 CZ TYR A 1 -1.166 6.945 -5.699 0.00 0.00 +0.117 A ATOM 134 CE1 TYR A 1 -0.180 6.731 -6.659 0.00 0.00 +0.045 A ATOM 135 CD1 TYR A 1 1.158 6.945 -6.330 0.00 0.00 +0.007 A BRANCH 133 136 ATOM 136 OH TYR A 1 -2.485 6.735 -5.982 0.00 0.00 -0.507 OA ATOM 137 HH TYR A 1 -2.536 6.402 -6.898 0.00 0.00 +0.292 HD ENDBRANCH 133 136 ENDBRANCH 129 130 ENDBRANCH 125 129 ENDBRANCH 123 125 ENDBRANCH 120 121 BRANCH 120 138 ATOM 138 CB TYR A 2 5.250 5.593 -0.153 0.00 0.00 +0.067 C BRANCH 138 139 ATOM 139 CG TYR A 2 6.238 4.859 0.730 0.00 0.00 -0.045 A ATOM 140 CD2 TYR A 2 7.452 4.388 0.201 0.00 0.00 +0.007 A ATOM 141 CE2 TYR A 2 8.343 3.678 1.008 0.00 0.00 +0.045 A ATOM 142 CZ TYR A 2 8.020 3.419 2.329 0.00 0.00 +0.117 A ATOM 143 CE1 TYR A 2 6.823 3.869 2.873 0.00 0.00 +0.045 A ATOM 144 CD1 TYR A 2 5.934 4.592 2.072 0.00 0.00 +0.007 A BRANCH 142 145 ATOM 145 OH TYR A 2 8.915 2.710 3.077 0.00 0.00 -0.507 OA ATOM 146 HH TYR A 2 8.636 2.752 4.008 0.00 0.00 +0.292 HD ENDBRANCH 142 145 ENDBRANCH 138 139 ENDBRANCH 120 138 ENDBRANCH 118 120 ENDBRANCH 115 116 BRANCH 115 147 ATOM 147 CB ASN A 3 -0.517 4.983 -0.941 0.00 0.00 +0.127 C BRANCH 147 148 ATOM 148 CG ASN A 3 -1.298 6.025 -0.168 0.00 0.00 +0.213 C ATOM 149 OD1 ASN A 3 -2.471 6.292 -0.440 0.00 0.00 -0.276 OA ATOM 150 ND2 ASN A 3 -0.644 6.747 0.786 0.00 0.00 -0.329 N ATOM 151 HD21 ASN A 3 -1.227 7.384 1.317 0.00 0.00 +0.145 HD ATOM 152 HD22 ASN A 3 0.024 6.283 1.395 0.00 0.00 +0.145 HD ENDBRANCH 147 148 ENDBRANCH 115 147 ENDBRANCH 113 115 ENDBRANCH 110 111 BRANCH 110 153 ATOM 153 CB TYR A 4 1.773 -0.471 -1.185 0.00 0.00 +0.067 C BRANCH 153 154 ATOM 154 CG TYR A 4 2.059 -0.134 -2.628 0.00 0.00 -0.045 A ATOM 155 CD2 TYR A 4 1.198 -0.588 -3.631 0.00 0.00 +0.007 A ATOM 156 CE2 TYR A 4 1.466 -0.326 -4.970 0.00 0.00 +0.045 A ATOM 157 CZ TYR A 4 2.595 0.412 -5.311 0.00 0.00 +0.117 A ATOM 158 CE1 TYR A 4 3.462 0.874 -4.332 0.00 0.00 +0.045 A ATOM 159 CD1 TYR A 4 3.198 0.602 -2.989 0.00 0.00 +0.007 A BRANCH 157 160 ATOM 160 OH TYR A 4 2.860 0.730 -6.616 0.00 0.00 -0.507 OA ATOM 161 HH TYR A 4 2.161 0.329 -7.160 0.00 0.00 +0.292 HD ENDBRANCH 157 160 ENDBRANCH 153 154 ENDBRANCH 110 153 ENDBRANCH 105 110 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 162 ATOM 162 CB ILE A 6 0.160 -6.092 1.170 0.00 0.00 +0.015 C ATOM 163 CG2 ILE A 6 -0.271 -6.272 2.634 0.00 0.00 +0.010 C BRANCH 162 164 ATOM 164 CG1 ILE A 6 -1.078 -5.753 0.302 0.00 0.00 +0.002 C ATOM 165 CD1 ILE A 6 -1.942 -6.974 -0.003 0.00 0.00 +0.004 C ENDBRANCH 162 164 ENDBRANCH 98 162 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 166 ATOM 166 CB LEU A 7 5.402 -3.040 0.687 0.00 0.00 +0.034 C BRANCH 166 167 ATOM 167 CG LEU A 7 5.479 -1.501 0.686 0.00 0.00 -0.015 C ATOM 168 CD2 LEU A 7 6.898 -1.046 1.037 0.00 0.00 +0.007 C ATOM 169 CD1 LEU A 7 4.507 -0.870 1.683 0.00 0.00 +0.007 C ENDBRANCH 166 167 ENDBRANCH 93 166 ENDBRANCH 91 93 ENDBRANCH 1 89 BRANCH 1 170 ATOM 170 CB HIS A 8 5.866 -3.622 -3.634 0.00 0.00 +0.086 C BRANCH 170 171 ATOM 171 CG HIS A 8 6.705 -2.416 -3.353 0.00 0.00 +0.038 A ATOM 172 ND1 HIS A 8 7.711 -2.386 -2.425 0.00 0.00 -0.348 N ATOM 173 HD1 HIS A 8 8.000 -3.141 -1.814 0.00 0.00 +0.166 HD ATOM 174 CE1 HIS A 8 8.277 -1.145 -2.481 0.00 0.00 +0.196 A ATOM 175 NE2 HIS A 8 7.692 -0.378 -3.371 0.00 0.00 -0.244 NA ATOM 176 CD2 HIS A 8 6.753 -1.176 -3.965 0.00 0.00 +0.133 A ENDBRANCH 170 171 ENDBRANCH 1 170 TORSDOF 64