REMARK Name = BDB058224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ILE A 9 8.979 -1.816 5.612 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 N ILE A 9 7.500 -1.936 5.559 0.00 0.00 -0.302 N ATOM 3 H ILE A 9 7.367 -2.852 5.141 0.00 0.00 +0.150 HD ATOM 4 C PRO A 8 6.804 -2.012 6.753 0.00 0.00 +0.234 C ATOM 5 O PRO A 8 6.940 -2.972 7.504 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA PRO A 8 5.929 -0.781 7.038 0.00 0.00 +0.162 C ATOM 7 N PRO A 8 4.776 -0.524 6.142 0.00 0.00 -0.288 N ATOM 8 C LEU A 7 3.932 -1.628 5.894 0.00 0.00 +0.237 C ATOM 9 O LEU A 7 3.939 -2.641 6.592 0.00 0.00 -0.274 OA ATOM 10 CD PRO A 8 4.032 0.535 6.812 0.00 0.00 +0.109 C ATOM 11 CG PRO A 8 4.188 0.281 8.319 0.00 0.00 +0.021 C ATOM 12 CB PRO A 8 5.352 -0.704 8.451 0.00 0.00 +0.033 C BRANCH 8 13 ATOM 13 CA LEU A 7 3.123 -1.587 4.566 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 N LEU A 7 3.020 -0.248 3.961 0.00 0.00 -0.302 N ATOM 15 H LEU A 7 3.887 0.240 3.788 0.00 0.00 +0.150 HD ATOM 16 C GLN A 6 1.808 0.301 3.584 0.00 0.00 +0.234 C ATOM 17 O GLN A 6 0.732 -0.252 3.807 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 CA GLN A 6 1.888 1.668 2.853 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 N GLN A 6 0.603 1.910 2.174 0.00 0.00 -0.302 N ATOM 20 H GLN A 6 -0.230 1.662 2.696 0.00 0.00 +0.150 HD ATOM 21 C LEU A 5 0.330 2.409 0.929 0.00 0.00 +0.234 C ATOM 22 O LEU A 5 -0.842 2.607 0.611 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 CA LEU A 5 1.495 2.763 -0.029 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 N LEU A 5 1.081 2.632 -1.423 0.00 0.00 -0.302 N ATOM 25 H LEU A 5 0.441 3.341 -1.776 0.00 0.00 +0.150 HD ATOM 26 C SER A 4 1.043 1.426 -2.090 0.00 0.00 +0.236 C ATOM 27 O SER A 4 1.522 0.395 -1.621 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 CA SER A 4 0.482 1.512 -3.537 0.00 0.00 +0.184 C BRANCH 28 29 ATOM 29 N SER A 4 0.141 0.197 -4.076 0.00 0.00 -0.301 N ATOM 30 H SER A 4 -0.478 -0.375 -3.497 0.00 0.00 +0.150 HD ATOM 31 C LEU A 3 0.059 0.066 -5.452 0.00 0.00 +0.234 C ATOM 32 O LEU A 3 0.338 1.014 -6.188 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA LEU A 3 -0.570 -1.237 -5.990 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LEU A 3 -0.292 -2.378 -5.121 0.00 0.00 -0.302 N ATOM 35 H LEU A 3 0.260 -2.223 -4.290 0.00 0.00 +0.150 HD ATOM 36 C ARG A 2 -0.516 -3.671 -5.566 0.00 0.00 +0.234 C ATOM 37 O ARG A 2 -0.936 -3.937 -6.689 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 CA ARG A 2 -0.310 -4.753 -4.489 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 N ARG A 2 -1.593 -5.426 -4.316 0.00 0.00 -0.303 N ATOM 40 H ARG A 2 -1.772 -6.306 -4.792 0.00 0.00 +0.149 HD ATOM 41 C ARG A 1 -2.571 -4.963 -3.474 0.00 0.00 +0.230 C ATOM 42 O ARG A 1 -2.401 -3.982 -2.755 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 CA ARG A 1 -3.875 -5.793 -3.462 0.00 0.00 +0.138 C BRANCH 43 44 ATOM 44 N ARG A 1 -3.684 -7.125 -4.090 0.00 0.00 -0.320 NA ATOM 45 H1 ARG A 1 -4.528 -7.681 -3.915 0.00 0.00 +0.119 HD ATOM 46 H2 ARG A 1 -3.672 -6.989 -5.107 0.00 0.00 +0.119 HD ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 CB ARG A 1 -4.410 -5.905 -2.027 0.00 0.00 +0.029 C BRANCH 47 48 ATOM 48 CG ARG A 1 -3.454 -6.595 -1.041 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 CD ARG A 1 -3.768 -6.199 0.405 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 NE ARG A 1 -2.835 -6.857 1.304 0.00 0.00 -0.356 N ATOM 51 HE ARG A 1 -2.848 -7.869 1.216 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 CZ ARG A 1 -2.643 -6.411 2.561 0.00 0.00 +0.188 C ATOM 53 NH1 ARG A 1 -3.122 -5.320 3.030 0.00 0.00 -0.269 NA ATOM 54 HH1 ARG A 1 -2.847 -5.225 4.008 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 NH2 ARG A 1 -1.854 -7.246 3.271 0.00 0.00 -0.370 N ATOM 56 HH21 ARG A 1 -1.171 -7.748 2.724 0.00 0.00 +0.159 HD ATOM 57 HH22 ARG A 1 -1.453 -6.846 4.114 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 58 ATOM 58 CB ARG A 2 0.793 -5.734 -4.893 0.00 0.00 +0.033 C BRANCH 58 59 ATOM 59 CG ARG A 2 1.119 -6.690 -3.739 0.00 0.00 +0.023 C BRANCH 59 60 ATOM 60 CD ARG A 2 2.349 -7.562 -3.988 0.00 0.00 +0.115 C BRANCH 60 61 ATOM 61 NE ARG A 2 3.547 -6.756 -4.111 0.00 0.00 -0.356 N ATOM 62 HE ARG A 2 3.960 -6.743 -5.045 0.00 0.00 +0.162 HD BRANCH 61 63 ATOM 63 CZ ARG A 2 4.474 -6.501 -3.171 0.00 0.00 +0.188 C ATOM 64 NH1 ARG A 2 5.694 -6.286 -3.525 0.00 0.00 -0.269 NA ATOM 65 HH1 ARG A 2 6.265 -6.102 -2.692 0.00 0.00 +0.190 HD BRANCH 63 66 ATOM 66 NH2 ARG A 2 4.060 -6.477 -1.895 0.00 0.00 -0.370 N ATOM 67 HH21 ARG A 2 4.699 -6.066 -1.233 0.00 0.00 +0.159 HD ATOM 68 HH22 ARG A 2 3.118 -6.120 -1.764 0.00 0.00 +0.159 HD ENDBRANCH 63 66 ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 38 58 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 69 ATOM 69 CB LEU A 3 -2.095 -1.024 -6.130 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 CG LEU A 3 -2.578 -0.977 -7.596 0.00 0.00 -0.015 C ATOM 71 CD2 LEU A 3 -4.107 -1.002 -7.641 0.00 0.00 +0.007 C ATOM 72 CD1 LEU A 3 -2.054 0.248 -8.335 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 33 69 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 73 ATOM 73 CB SER A 4 -0.717 2.472 -3.629 0.00 0.00 +0.187 C BRANCH 73 74 ATOM 74 OG SER A 4 -0.310 3.842 -3.521 0.00 0.00 -0.393 OA ATOM 75 H SER A 4 0.258 4.019 -4.296 0.00 0.00 +0.209 HD ENDBRANCH 73 74 ENDBRANCH 28 73 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 76 ATOM 76 CB LEU A 5 2.019 4.183 0.230 0.00 0.00 +0.034 C BRANCH 76 77 ATOM 77 CG LEU A 5 1.021 5.338 -0.037 0.00 0.00 -0.015 C ATOM 78 CD2 LEU A 5 0.500 5.934 1.275 0.00 0.00 +0.007 C ATOM 79 CD1 LEU A 5 1.709 6.443 -0.850 0.00 0.00 +0.007 C ENDBRANCH 76 77 ENDBRANCH 23 76 ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 80 ATOM 80 CB GLN A 6 2.160 2.802 3.855 0.00 0.00 +0.041 C BRANCH 80 81 ATOM 81 CG GLN A 6 3.643 3.083 4.109 0.00 0.00 +0.098 C BRANCH 81 82 ATOM 82 CD GLN A 6 4.325 3.603 2.869 0.00 0.00 +0.211 C ATOM 83 OE1 GLN A 6 4.697 2.857 1.967 0.00 0.00 -0.276 OA ATOM 84 NE2 GLN A 6 4.438 4.957 2.794 0.00 0.00 -0.329 N ATOM 85 HE21 GLN A 6 4.133 5.581 3.533 0.00 0.00 +0.145 HD ATOM 86 HE22 GLN A 6 4.863 5.365 1.971 0.00 0.00 +0.145 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 18 80 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 87 ATOM 87 CB LEU A 7 3.786 -2.524 3.527 0.00 0.00 +0.034 C BRANCH 87 88 ATOM 88 CG LEU A 7 3.606 -4.032 3.784 0.00 0.00 -0.015 C ATOM 89 CD2 LEU A 7 4.614 -4.830 2.955 0.00 0.00 +0.007 C ATOM 90 CD1 LEU A 7 2.191 -4.497 3.450 0.00 0.00 +0.007 C ENDBRANCH 87 88 ENDBRANCH 13 87 ENDBRANCH 8 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 93 ATOM 91 N LEU A 10 9.080 -1.130 3.143 0.00 0.00 -0.302 N ATOM 92 H LEU A 10 9.602 -1.285 2.277 0.00 0.00 +0.150 HD ATOM 93 C ILE A 9 9.555 -1.896 4.161 0.00 0.00 +0.234 C ATOM 94 O ILE A 9 10.557 -2.587 3.937 0.00 0.00 -0.274 OA BRANCH 91 95 ATOM 95 CA LEU A 10 7.745 -0.580 2.927 0.00 0.00 +0.159 C BRANCH 95 98 ATOM 96 N HIS A 11 6.046 -0.495 1.161 0.00 0.00 -0.302 N ATOM 97 H HIS A 11 5.493 -0.860 1.917 0.00 0.00 +0.150 HD ATOM 98 C LEU A 10 7.409 -0.581 1.413 0.00 0.00 +0.234 C ATOM 99 O LEU A 10 8.274 -0.625 0.554 0.00 0.00 -0.274 OA BRANCH 96 100 ATOM 100 CA HIS A 11 5.485 -0.866 -0.152 0.00 0.00 +0.165 C BRANCH 100 103 ATOM 101 N HIS A 12 4.285 -2.979 -0.763 0.00 0.00 -0.302 N ATOM 102 H HIS A 12 4.303 -3.989 -0.704 0.00 0.00 +0.150 HD ATOM 103 C HIS A 11 5.378 -2.408 -0.190 0.00 0.00 +0.234 C ATOM 104 O HIS A 11 6.226 -3.155 0.310 0.00 0.00 -0.274 OA BRANCH 101 105 ATOM 105 CA HIS A 12 3.371 -2.445 -1.784 0.00 0.00 +0.165 C BRANCH 105 108 ATOM 106 N ALA A 13 0.961 -2.309 -1.357 0.00 0.00 -0.303 N ATOM 107 H ALA A 13 1.046 -1.301 -1.534 0.00 0.00 +0.149 HD ATOM 108 C HIS A 12 2.037 -3.148 -1.485 0.00 0.00 +0.234 C ATOM 109 O HIS A 12 1.967 -4.362 -1.312 0.00 0.00 -0.274 OA BRANCH 106 110 ATOM 110 CA ALA A 13 -0.325 -2.762 -0.808 0.00 0.00 +0.156 C ATOM 111 CB ALA A 13 -0.182 -2.961 0.703 0.00 0.00 +0.038 C BRANCH 110 114 ATOM 112 N TYR A 14 -2.618 -1.953 -0.460 0.00 0.00 -0.302 N ATOM 113 H TYR A 14 -2.876 -2.932 -0.403 0.00 0.00 +0.150 HD ATOM 114 C ALA A 13 -1.435 -1.717 -1.108 0.00 0.00 +0.234 C ATOM 115 O ALA A 13 -1.212 -0.736 -1.817 0.00 0.00 -0.274 OA BRANCH 112 116 ATOM 116 CA TYR A 14 -3.711 -1.008 -0.184 0.00 0.00 +0.163 C BRANCH 116 119 ATOM 117 N LEU A 15 -6.087 -0.550 -0.719 0.00 0.00 -0.302 N ATOM 118 H LEU A 15 -5.832 0.409 -0.522 0.00 0.00 +0.150 HD ATOM 119 C TYR A 14 -5.053 -1.461 -0.818 0.00 0.00 +0.234 C ATOM 120 O TYR A 14 -5.203 -2.567 -1.330 0.00 0.00 -0.274 OA BRANCH 117 121 ATOM 121 CA LEU A 15 -7.314 -0.708 -1.499 0.00 0.00 +0.159 C BRANCH 121 124 ATOM 122 CA PRO A 16 -9.288 2.507 -0.679 0.00 0.00 +0.162 C ATOM 123 N PRO A 16 -8.210 1.508 -0.594 0.00 0.00 -0.288 N ATOM 124 C LEU A 15 -8.050 0.651 -1.671 0.00 0.00 +0.237 C ATOM 125 O LEU A 15 -8.572 0.924 -2.755 0.00 0.00 -0.274 OA ATOM 126 CD PRO A 16 -7.822 1.302 0.800 0.00 0.00 +0.109 C ATOM 127 CG PRO A 16 -8.952 1.921 1.607 0.00 0.00 +0.021 C ATOM 128 CB PRO A 16 -9.377 3.089 0.738 0.00 0.00 +0.033 C BRANCH 122 131 ATOM 129 N SER A 17 -7.805 4.062 -1.865 0.00 0.00 -0.301 N ATOM 130 H SER A 17 -7.128 3.310 -1.777 0.00 0.00 +0.150 HD ATOM 131 C PRO A 16 -9.111 3.644 -1.703 0.00 0.00 +0.234 C ATOM 132 O PRO A 16 -10.080 4.213 -2.197 0.00 0.00 -0.274 OA BRANCH 129 133 ATOM 133 CA SER A 17 -7.453 5.141 -2.790 0.00 0.00 +0.184 C BRANCH 133 136 ATOM 134 N ILE A 18 -6.755 7.355 -1.935 0.00 0.00 -0.301 N ATOM 135 H ILE A 18 -5.906 7.144 -2.447 0.00 0.00 +0.150 HD ATOM 136 C SER A 17 -7.843 6.547 -2.257 0.00 0.00 +0.236 C ATOM 137 O SER A 17 -9.000 6.913 -2.063 0.00 0.00 -0.274 OA BRANCH 134 138 ATOM 138 CA ILE A 18 -6.981 8.788 -1.713 0.00 0.00 +0.185 C BRANCH 138 139 ATOM 139 CB ILE A 18 -5.919 9.345 -0.730 0.00 0.00 +0.017 C ATOM 140 CG2 ILE A 18 -4.526 9.477 -1.369 0.00 0.00 +0.010 C BRANCH 139 142 ATOM 141 CD1 ILE A 18 -5.500 11.166 1.022 0.00 0.00 +0.004 C ATOM 142 CG1 ILE A 18 -6.393 10.680 -0.109 0.00 0.00 +0.002 C ENDBRANCH 139 142 ENDBRANCH 138 139 BRANCH 138 143 ATOM 143 C ILE A 18 -6.951 9.525 -3.066 0.00 0.00 +0.326 C ATOM 144 O ILE A 18 -7.330 10.663 -3.309 0.00 0.00 -0.249 OA BRANCH 143 145 ATOM 145 OXT ILE A 18 -6.364 8.810 -4.053 0.00 0.00 -0.479 OA ATOM 146 HXT ILE A 18 -6.478 9.384 -4.837 0.00 0.00 +0.295 HD ENDBRANCH 143 145 ENDBRANCH 138 143 ENDBRANCH 134 138 ENDBRANCH 133 136 BRANCH 133 147 ATOM 147 CB SER A 17 -7.988 4.975 -4.217 0.00 0.00 +0.187 C BRANCH 147 148 ATOM 148 OG SER A 17 -7.098 5.624 -5.139 0.00 0.00 -0.393 OA ATOM 149 H SER A 17 -7.421 5.380 -6.027 0.00 0.00 +0.209 HD ENDBRANCH 147 148 ENDBRANCH 133 147 ENDBRANCH 129 133 ENDBRANCH 122 131 ENDBRANCH 121 124 BRANCH 121 150 ATOM 150 CB LEU A 15 -8.257 -1.776 -0.907 0.00 0.00 +0.034 C BRANCH 150 151 ATOM 151 CG LEU A 15 -9.571 -1.988 -1.691 0.00 0.00 -0.015 C ATOM 152 CD2 LEU A 15 -10.425 -3.048 -0.988 0.00 0.00 +0.007 C ATOM 153 CD1 LEU A 15 -9.335 -2.405 -3.142 0.00 0.00 +0.007 C ENDBRANCH 150 151 ENDBRANCH 121 150 ENDBRANCH 117 121 ENDBRANCH 116 119 BRANCH 116 154 ATOM 154 CB TYR A 14 -3.360 0.490 -0.322 0.00 0.00 +0.067 C BRANCH 154 155 ATOM 155 CG TYR A 14 -3.703 1.247 -1.584 0.00 0.00 -0.045 A ATOM 156 CD2 TYR A 14 -3.740 2.651 -1.511 0.00 0.00 +0.007 A ATOM 157 CE2 TYR A 14 -4.111 3.413 -2.627 0.00 0.00 +0.045 A ATOM 158 CZ TYR A 14 -4.486 2.769 -3.803 0.00 0.00 +0.117 A ATOM 159 CE1 TYR A 14 -4.444 1.390 -3.898 0.00 0.00 +0.045 A ATOM 160 CD1 TYR A 14 -4.010 0.632 -2.806 0.00 0.00 +0.007 A BRANCH 158 161 ATOM 161 OH TYR A 14 -4.887 3.479 -4.896 0.00 0.00 -0.507 OA ATOM 162 HH TYR A 14 -4.500 4.375 -4.827 0.00 0.00 +0.292 HD ENDBRANCH 158 161 ENDBRANCH 154 155 ENDBRANCH 116 154 ENDBRANCH 112 116 ENDBRANCH 110 114 ENDBRANCH 106 110 ENDBRANCH 105 108 BRANCH 105 163 ATOM 163 CB HIS A 12 3.872 -2.847 -3.175 0.00 0.00 +0.086 C BRANCH 163 164 ATOM 164 CG HIS A 12 3.495 -1.956 -4.312 0.00 0.00 +0.038 A ATOM 165 ND1 HIS A 12 3.398 -0.590 -4.253 0.00 0.00 -0.348 N ATOM 166 HD1 HIS A 12 3.534 0.010 -3.449 0.00 0.00 +0.166 HD ATOM 167 CE1 HIS A 12 3.274 -0.140 -5.542 0.00 0.00 +0.196 A ATOM 168 NE2 HIS A 12 3.159 -1.126 -6.396 0.00 0.00 -0.244 NA ATOM 169 CD2 HIS A 12 3.301 -2.257 -5.647 0.00 0.00 +0.133 A ENDBRANCH 163 164 ENDBRANCH 105 163 ENDBRANCH 101 105 ENDBRANCH 100 103 BRANCH 100 170 ATOM 170 CB HIS A 11 6.184 -0.335 -1.406 0.00 0.00 +0.086 C BRANCH 170 171 ATOM 171 CG HIS A 11 6.255 1.147 -1.547 0.00 0.00 +0.038 A ATOM 172 ND1 HIS A 11 5.729 2.065 -0.670 0.00 0.00 -0.348 N ATOM 173 HD1 HIS A 11 5.256 1.890 0.219 0.00 0.00 +0.166 HD ATOM 174 CE1 HIS A 11 6.046 3.308 -1.131 0.00 0.00 +0.196 A ATOM 175 NE2 HIS A 11 6.689 3.255 -2.278 0.00 0.00 -0.244 NA ATOM 176 CD2 HIS A 11 6.868 1.917 -2.518 0.00 0.00 +0.133 A ENDBRANCH 170 171 ENDBRANCH 100 170 ENDBRANCH 96 100 ENDBRANCH 95 98 BRANCH 95 177 ATOM 177 CB LEU A 10 7.520 0.805 3.548 0.00 0.00 +0.034 C BRANCH 177 178 ATOM 178 CG LEU A 10 8.121 2.037 2.839 0.00 0.00 -0.015 C ATOM 179 CD2 LEU A 10 7.902 3.276 3.718 0.00 0.00 +0.007 C ATOM 180 CD1 LEU A 10 9.610 1.921 2.520 0.00 0.00 +0.007 C ENDBRANCH 177 178 ENDBRANCH 95 177 ENDBRANCH 91 95 ENDBRANCH 1 93 BRANCH 1 181 ATOM 181 CB ILE A 9 9.516 -0.576 6.405 0.00 0.00 +0.015 C ATOM 182 CG2 ILE A 9 9.599 -0.875 7.914 0.00 0.00 +0.010 C BRANCH 181 183 ATOM 183 CG1 ILE A 9 10.908 -0.089 5.919 0.00 0.00 +0.002 C ATOM 184 CD1 ILE A 9 11.330 1.248 6.522 0.00 0.00 +0.004 C ENDBRANCH 181 183 ENDBRANCH 1 181 TORSDOF 75