REMARK Name = BDB058204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N HIS A 9 -0.369 -2.460 -4.629 0.00 0.00 -0.302 N ATOM 2 H HIS A 9 -0.332 -2.507 -3.618 0.00 0.00 +0.150 HD ATOM 3 C HIS A 8 0.748 -2.084 -5.343 0.00 0.00 +0.234 C ATOM 4 O HIS A 8 0.691 -1.683 -6.505 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA HIS A 9 -1.699 -2.486 -5.244 0.00 0.00 +0.165 C BRANCH 5 8 ATOM 6 N ALA A 10 -3.785 -1.187 -5.416 0.00 0.00 -0.303 N ATOM 7 H ALA A 10 -4.010 -1.937 -6.057 0.00 0.00 +0.149 HD ATOM 8 C HIS A 9 -2.449 -1.142 -5.047 0.00 0.00 +0.234 C ATOM 9 O HIS A 9 -1.898 -0.106 -4.672 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA ALA A 10 -4.489 0.057 -5.713 0.00 0.00 +0.156 C ATOM 11 CB ALA A 10 -5.857 -0.280 -6.312 0.00 0.00 +0.038 C BRANCH 10 14 ATOM 12 N TYR A 11 -5.002 0.435 -3.305 0.00 0.00 -0.302 N ATOM 13 H TYR A 11 -4.606 -0.481 -3.100 0.00 0.00 +0.150 HD ATOM 14 C ALA A 10 -4.720 1.007 -4.528 0.00 0.00 +0.234 C ATOM 15 O ALA A 10 -4.816 2.220 -4.720 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA TYR A 11 -5.315 1.303 -2.172 0.00 0.00 +0.163 C BRANCH 16 19 ATOM 17 N LEU A 12 -4.904 1.517 0.213 0.00 0.00 -0.302 N ATOM 18 H LEU A 12 -4.872 2.496 -0.044 0.00 0.00 +0.150 HD ATOM 19 C TYR A 11 -5.261 0.627 -0.784 0.00 0.00 +0.234 C ATOM 20 O TYR A 11 -5.533 -0.553 -0.586 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA LEU A 12 -5.010 1.304 1.671 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 CA PRO A 13 -3.931 4.415 3.825 0.00 0.00 +0.162 C ATOM 23 N PRO A 13 -4.259 3.018 3.486 0.00 0.00 -0.288 N ATOM 24 C LEU A 12 -4.686 2.735 2.216 0.00 0.00 +0.237 C ATOM 25 O LEU A 12 -4.896 3.699 1.451 0.00 0.00 -0.274 OA ATOM 26 CD PRO A 13 -4.150 2.168 4.664 0.00 0.00 +0.109 C ATOM 27 CG PRO A 13 -3.485 3.026 5.732 0.00 0.00 +0.021 C ATOM 28 CB PRO A 13 -3.879 4.444 5.351 0.00 0.00 +0.033 C BRANCH 22 31 ATOM 29 N ALA A 14 -2.441 5.793 2.320 0.00 0.00 -0.303 N ATOM 30 H ALA A 14 -1.479 5.971 2.038 0.00 0.00 +0.149 HD ATOM 31 C PRO A 13 -2.549 4.772 3.220 0.00 0.00 +0.234 C ATOM 32 O PRO A 13 -1.534 4.124 3.500 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 CA ALA A 14 -3.426 6.822 1.983 0.00 0.00 +0.156 C ATOM 34 CB ALA A 14 -3.535 7.846 3.118 0.00 0.00 +0.038 C BRANCH 33 37 ATOM 35 N ILE A 15 -3.443 7.164 -0.525 0.00 0.00 -0.302 N ATOM 36 H ILE A 15 -3.069 7.714 -1.296 0.00 0.00 +0.150 HD ATOM 37 C ALA A 14 -2.963 7.543 0.693 0.00 0.00 +0.234 C ATOM 38 O ALA A 14 -2.091 8.415 0.719 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 CA ILE A 15 -4.356 6.081 -0.886 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C ILE A 15 -3.701 5.248 -2.008 0.00 0.00 +0.234 C ATOM 41 N GLY A 16 -2.742 4.364 -1.566 0.00 0.00 -0.305 N ATOM 42 H GLY A 16 -2.341 4.490 -0.641 0.00 0.00 +0.149 HD ATOM 43 O ILE A 15 -3.971 5.390 -3.197 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 CA GLY A 16 -1.996 3.542 -2.507 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 C GLY A 16 -1.251 2.454 -1.735 0.00 0.00 +0.231 C ATOM 46 N GLY A 17 -1.351 1.184 -2.249 0.00 0.00 -0.305 N ATOM 47 H GLY A 17 -1.800 1.020 -3.153 0.00 0.00 +0.149 HD ATOM 48 O GLY A 16 -0.602 2.719 -0.721 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 CA GLY A 17 -0.640 0.062 -1.671 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C GLY A 17 -1.487 -1.217 -1.598 0.00 0.00 +0.231 C ATOM 51 N VAL A 18 -0.823 -2.289 -1.018 0.00 0.00 -0.301 N ATOM 52 H VAL A 18 -0.057 -2.001 -0.391 0.00 0.00 +0.150 HD ATOM 53 O GLY A 17 -2.615 -1.321 -2.070 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 CA VAL A 18 -1.597 -3.424 -0.469 0.00 0.00 +0.184 C BRANCH 54 55 ATOM 55 CB VAL A 18 -0.778 -4.744 -0.476 0.00 0.00 +0.014 C ATOM 56 CG2 VAL A 18 0.079 -4.918 -1.725 0.00 0.00 +0.009 C ATOM 57 CG1 VAL A 18 -1.701 -5.963 -0.362 0.00 0.00 +0.009 C ENDBRANCH 54 55 BRANCH 54 58 ATOM 58 C VAL A 18 -1.983 -3.112 0.998 0.00 0.00 +0.326 C ATOM 59 O VAL A 18 -2.608 -3.849 1.744 0.00 0.00 -0.249 OA BRANCH 58 60 ATOM 60 OXT VAL A 18 -1.476 -1.943 1.441 0.00 0.00 -0.479 OA ATOM 61 HXT VAL A 18 -1.533 -1.857 2.418 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 -5.771 6.579 -1.278 0.00 0.00 +0.015 C ATOM 63 CG2 ILE A 15 -6.592 6.900 -0.020 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 CD1 ILE A 15 -7.120 8.050 -2.881 0.00 0.00 +0.004 C ATOM 65 CG1 ILE A 15 -5.759 7.782 -2.247 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 39 62 ENDBRANCH 35 39 ENDBRANCH 33 37 ENDBRANCH 29 33 ENDBRANCH 22 31 ENDBRANCH 21 24 BRANCH 21 66 ATOM 66 CB LEU A 12 -4.140 0.141 2.154 0.00 0.00 +0.034 C BRANCH 66 67 ATOM 67 CG LEU A 12 -4.926 -0.778 3.122 0.00 0.00 -0.015 C ATOM 68 CD2 LEU A 12 -4.007 -1.583 4.037 0.00 0.00 +0.007 C ATOM 69 CD1 LEU A 12 -5.848 -1.729 2.354 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 21 66 ENDBRANCH 17 21 ENDBRANCH 16 19 BRANCH 16 70 ATOM 70 CB TYR A 11 -6.650 2.077 -2.310 0.00 0.00 +0.067 C BRANCH 70 71 ATOM 71 CG TYR A 11 -7.834 1.292 -2.837 0.00 0.00 -0.045 A ATOM 72 CD2 TYR A 11 -8.477 0.321 -2.059 0.00 0.00 +0.007 A ATOM 73 CE2 TYR A 11 -9.591 -0.359 -2.557 0.00 0.00 +0.045 A ATOM 74 CZ TYR A 11 -10.068 -0.070 -3.830 0.00 0.00 +0.117 A ATOM 75 CE1 TYR A 11 -9.440 0.877 -4.627 0.00 0.00 +0.045 A ATOM 76 CD1 TYR A 11 -8.333 1.568 -4.123 0.00 0.00 +0.007 A BRANCH 74 77 ATOM 77 OH TYR A 11 -11.174 -0.746 -4.265 0.00 0.00 -0.507 OA ATOM 78 HH TYR A 11 -11.390 -0.441 -5.160 0.00 0.00 +0.292 HD ENDBRANCH 74 77 ENDBRANCH 70 71 ENDBRANCH 16 70 ENDBRANCH 12 16 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 79 ATOM 79 CB HIS A 9 -2.478 -3.707 -4.711 0.00 0.00 +0.086 C BRANCH 79 80 ATOM 80 CG HIS A 9 -3.228 -4.426 -5.780 0.00 0.00 +0.038 A ATOM 81 ND1 HIS A 9 -2.616 -5.089 -6.821 0.00 0.00 -0.348 N ATOM 82 HD1 HIS A 9 -1.621 -5.185 -6.992 0.00 0.00 +0.166 HD ATOM 83 CE1 HIS A 9 -3.603 -5.592 -7.621 0.00 0.00 +0.196 A ATOM 84 NE2 HIS A 9 -4.795 -5.338 -7.124 0.00 0.00 -0.244 NA ATOM 85 CD2 HIS A 9 -4.576 -4.625 -5.981 0.00 0.00 +0.133 A ENDBRANCH 79 80 ENDBRANCH 5 79 ENDBRANCH 1 5 BRANCH 3 86 ATOM 86 CA HIS A 8 2.105 -2.441 -4.700 0.00 0.00 +0.165 C BRANCH 86 87 ATOM 87 N HIS A 8 2.185 -2.005 -3.305 0.00 0.00 -0.302 N ATOM 88 H HIS A 8 1.404 -2.199 -2.688 0.00 0.00 +0.150 HD ATOM 89 C LEU A 7 3.168 -1.351 -2.631 0.00 0.00 +0.234 C ATOM 90 O LEU A 7 2.936 -1.095 -1.445 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 CA LEU A 7 4.500 -0.932 -3.284 0.00 0.00 +0.159 C BRANCH 91 92 ATOM 92 N LEU A 7 5.192 -0.126 -2.276 0.00 0.00 -0.302 N ATOM 93 H LEU A 7 4.952 -0.332 -1.304 0.00 0.00 +0.150 HD ATOM 94 C ILE A 6 6.325 0.596 -2.553 0.00 0.00 +0.234 C ATOM 95 O ILE A 6 6.743 0.748 -3.697 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 CA ILE A 6 7.053 1.116 -1.290 0.00 0.00 +0.162 C BRANCH 96 97 ATOM 97 N ILE A 6 6.195 2.053 -0.556 0.00 0.00 -0.302 N ATOM 98 H ILE A 6 5.758 2.774 -1.109 0.00 0.00 +0.150 HD ATOM 99 C PRO A 5 6.080 2.043 0.818 0.00 0.00 +0.234 C ATOM 100 O PRO A 5 6.425 1.067 1.492 0.00 0.00 -0.274 OA BRANCH 99 101 ATOM 101 CA PRO A 5 5.423 3.296 1.468 0.00 0.00 +0.162 C ATOM 102 N PRO A 5 6.017 3.506 2.798 0.00 0.00 -0.288 N ATOM 103 C LEU A 4 5.323 3.388 3.993 0.00 0.00 +0.237 C ATOM 104 O LEU A 4 5.510 4.216 4.903 0.00 0.00 -0.274 OA ATOM 105 CD PRO A 5 7.100 4.483 2.712 0.00 0.00 +0.109 C ATOM 106 CG PRO A 5 7.112 4.983 1.274 0.00 0.00 +0.021 C ATOM 107 CB PRO A 5 5.720 4.631 0.775 0.00 0.00 +0.033 C BRANCH 103 108 ATOM 108 CA LEU A 4 4.519 2.109 4.316 0.00 0.00 +0.159 C BRANCH 108 109 ATOM 109 N LEU A 4 3.811 1.415 3.251 0.00 0.00 -0.302 N ATOM 110 H LEU A 4 4.332 0.785 2.639 0.00 0.00 +0.150 HD ATOM 111 C ASN A 3 2.510 1.750 2.917 0.00 0.00 +0.234 C ATOM 112 O ASN A 3 2.011 2.813 3.269 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 CA ASN A 3 1.791 0.728 2.008 0.00 0.00 +0.168 C BRANCH 113 114 ATOM 114 N ASN A 3 2.299 -0.609 2.305 0.00 0.00 -0.302 N ATOM 115 H ASN A 3 2.950 -0.715 3.075 0.00 0.00 +0.150 HD ATOM 116 C TYR A 2 2.010 -1.744 1.584 0.00 0.00 +0.234 C ATOM 117 O TYR A 2 1.203 -1.771 0.657 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 CA TYR A 2 2.646 -3.025 2.156 0.00 0.00 +0.163 C BRANCH 118 119 ATOM 119 N TYR A 2 3.955 -2.744 2.777 0.00 0.00 -0.302 N ATOM 120 H TYR A 2 4.152 -3.231 3.645 0.00 0.00 +0.150 HD ATOM 121 C CYS A 1 5.039 -2.433 1.968 0.00 0.00 +0.231 C ATOM 122 O CYS A 1 4.896 -2.108 0.794 0.00 0.00 -0.274 OA BRANCH 121 123 ATOM 123 CA CYS A 1 6.399 -2.459 2.703 0.00 0.00 +0.147 C BRANCH 123 124 ATOM 124 N CYS A 1 7.408 -1.705 1.935 0.00 0.00 -0.319 NA ATOM 125 H1 CYS A 1 7.047 -0.763 1.735 0.00 0.00 +0.119 HD ATOM 126 H2 CYS A 1 8.241 -1.576 2.510 0.00 0.00 +0.119 HD ENDBRANCH 123 124 BRANCH 123 127 ATOM 127 CB CYS A 1 6.834 -3.911 2.936 0.00 0.00 +0.093 C BRANCH 127 128 ATOM 128 SG CYS A 1 8.199 -4.022 4.140 0.00 0.00 -0.176 S ATOM 129 HG CYS A 1 8.386 -5.347 4.030 0.00 0.00 +0.102 HD ENDBRANCH 127 128 ENDBRANCH 123 127 ENDBRANCH 121 123 ENDBRANCH 118 119 BRANCH 118 130 ATOM 130 CB TYR A 2 1.651 -3.609 3.179 0.00 0.00 +0.067 C BRANCH 130 131 ATOM 131 CG TYR A 2 2.143 -4.883 3.832 0.00 0.00 -0.045 A ATOM 132 CD2 TYR A 2 2.470 -4.899 5.195 0.00 0.00 +0.007 A ATOM 133 CE2 TYR A 2 2.952 -6.063 5.792 0.00 0.00 +0.045 A ATOM 134 CZ TYR A 2 3.103 -7.217 5.031 0.00 0.00 +0.117 A ATOM 135 CE1 TYR A 2 2.780 -7.220 3.679 0.00 0.00 +0.045 A ATOM 136 CD1 TYR A 2 2.290 -6.059 3.083 0.00 0.00 +0.007 A BRANCH 134 137 ATOM 137 OH TYR A 2 3.558 -8.379 5.584 0.00 0.00 -0.507 OA ATOM 138 HH TYR A 2 3.580 -8.267 6.552 0.00 0.00 +0.292 HD ENDBRANCH 134 137 ENDBRANCH 130 131 ENDBRANCH 118 130 ENDBRANCH 116 118 ENDBRANCH 113 114 BRANCH 113 139 ATOM 139 CB ASN A 3 0.276 0.861 2.140 0.00 0.00 +0.127 C BRANCH 139 140 ATOM 140 CG ASN A 3 -0.235 0.447 3.498 0.00 0.00 +0.213 C ATOM 141 OD1 ASN A 3 -0.553 -0.707 3.777 0.00 0.00 -0.276 OA ATOM 142 ND2 ASN A 3 -0.286 1.440 4.423 0.00 0.00 -0.329 N ATOM 143 HD21 ASN A 3 -0.671 1.252 5.338 0.00 0.00 +0.145 HD ATOM 144 HD22 ASN A 3 -0.113 2.418 4.176 0.00 0.00 +0.145 HD ENDBRANCH 139 140 ENDBRANCH 113 139 ENDBRANCH 111 113 ENDBRANCH 108 109 BRANCH 108 145 ATOM 145 CB LEU A 4 5.457 1.118 5.043 0.00 0.00 +0.034 C BRANCH 145 146 ATOM 146 CG LEU A 4 4.808 0.404 6.250 0.00 0.00 -0.015 C ATOM 147 CD2 LEU A 4 3.542 -0.382 5.902 0.00 0.00 +0.007 C ATOM 148 CD1 LEU A 4 5.829 -0.537 6.897 0.00 0.00 +0.007 C ENDBRANCH 145 146 ENDBRANCH 108 145 ENDBRANCH 103 108 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 149 ATOM 149 CB ILE A 6 8.435 1.726 -1.650 0.00 0.00 +0.015 C ATOM 150 CG2 ILE A 6 8.323 3.115 -2.298 0.00 0.00 +0.010 C BRANCH 149 151 ATOM 151 CG1 ILE A 6 9.366 1.737 -0.420 0.00 0.00 +0.002 C ATOM 152 CD1 ILE A 6 10.781 2.200 -0.736 0.00 0.00 +0.004 C ENDBRANCH 149 151 ENDBRANCH 96 149 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 153 ATOM 153 CB LEU A 7 5.372 -2.088 -3.815 0.00 0.00 +0.034 C BRANCH 153 154 ATOM 154 CG LEU A 7 5.772 -3.199 -2.823 0.00 0.00 -0.015 C ATOM 155 CD2 LEU A 7 6.298 -4.411 -3.602 0.00 0.00 +0.007 C ATOM 156 CD1 LEU A 7 6.864 -2.768 -1.838 0.00 0.00 +0.007 C ENDBRANCH 153 154 ENDBRANCH 91 153 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 157 ATOM 157 CB HIS A 8 2.309 -3.969 -4.768 0.00 0.00 +0.086 C BRANCH 157 158 ATOM 158 CG HIS A 8 2.073 -4.616 -6.093 0.00 0.00 +0.038 A ATOM 159 ND1 HIS A 8 2.376 -4.062 -7.314 0.00 0.00 -0.348 N ATOM 160 HD1 HIS A 8 2.765 -3.147 -7.499 0.00 0.00 +0.166 HD ATOM 161 CE1 HIS A 8 1.980 -4.954 -8.275 0.00 0.00 +0.196 A ATOM 162 NE2 HIS A 8 1.444 -6.030 -7.747 0.00 0.00 -0.244 NA ATOM 163 CD2 HIS A 8 1.516 -5.841 -6.394 0.00 0.00 +0.133 A ENDBRANCH 157 158 ENDBRANCH 86 157 ENDBRANCH 3 86 TORSDOF 60