REMARK Name = BDB058214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 11 6.812 -6.178 0.023 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TYR A 11 5.788 -6.442 1.153 0.00 0.00 +0.234 C ATOM 3 N LEU A 12 4.848 -5.445 1.314 0.00 0.00 -0.302 N ATOM 4 H LEU A 12 4.611 -5.000 0.433 0.00 0.00 +0.150 HD ATOM 5 O TYR A 11 5.820 -7.444 1.865 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA LEU A 12 3.689 -5.638 2.182 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LEU A 12 2.599 -6.258 1.276 0.00 0.00 +0.237 C ATOM 8 N PRO A 13 1.441 -6.745 1.843 0.00 0.00 -0.288 N ATOM 9 CA PRO A 13 0.430 -7.439 1.021 0.00 0.00 +0.162 C ATOM 10 CB PRO A 13 -0.461 -8.162 2.039 0.00 0.00 +0.033 C ATOM 11 CG PRO A 13 0.445 -8.343 3.248 0.00 0.00 +0.021 C ATOM 12 CD PRO A 13 1.256 -7.060 3.255 0.00 0.00 +0.109 C ATOM 13 O LEU A 12 2.734 -6.240 0.046 0.00 0.00 -0.274 OA BRANCH 9 14 ATOM 14 C PRO A 13 -0.403 -6.542 0.064 0.00 0.00 +0.234 C ATOM 15 N TYR A 14 0.348 -5.781 -0.816 0.00 0.00 -0.302 N ATOM 16 H TYR A 14 1.343 -6.010 -0.843 0.00 0.00 +0.150 HD ATOM 17 O PRO A 13 -1.630 -6.611 -0.014 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 CA TYR A 14 -0.222 -5.201 -2.045 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 C TYR A 14 -1.008 -3.892 -1.758 0.00 0.00 +0.234 C ATOM 20 N TYR A 15 -0.544 -3.190 -0.664 0.00 0.00 -0.302 N ATOM 21 H TYR A 15 0.229 -3.605 -0.154 0.00 0.00 +0.150 HD ATOM 22 O TYR A 14 -1.876 -3.443 -2.505 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 CA TYR A 15 -1.169 -1.968 -0.133 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 C TYR A 15 -0.373 -0.696 -0.546 0.00 0.00 +0.234 C ATOM 25 N HIS A 16 -0.964 0.514 -0.217 0.00 0.00 -0.302 N ATOM 26 H HIS A 16 -1.894 0.544 0.214 0.00 0.00 +0.150 HD ATOM 27 O TYR A 15 0.720 -0.740 -1.110 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 CA HIS A 16 -0.378 1.811 -0.616 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 C HIS A 16 -0.907 2.925 0.310 0.00 0.00 +0.234 C ATOM 30 N TYR A 17 -0.285 4.141 0.244 0.00 0.00 -0.302 N ATOM 31 H TYR A 17 0.633 4.201 -0.199 0.00 0.00 +0.150 HD ATOM 32 O HIS A 16 -1.831 2.731 1.094 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 CA TYR A 17 -0.765 5.399 0.862 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 C TYR A 17 0.434 6.359 0.711 0.00 0.00 +0.234 C ATOM 35 N TYR A 18 0.200 7.714 0.715 0.00 0.00 -0.301 N ATOM 36 H TYR A 18 1.106 8.162 0.857 0.00 0.00 +0.150 HD ATOM 37 O TYR A 17 1.581 5.956 0.531 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 CA TYR A 18 -0.391 8.294 -0.506 0.00 0.00 +0.186 C BRANCH 38 39 ATOM 39 C TYR A 18 0.754 8.615 -1.486 0.00 0.00 +0.326 C ATOM 40 O TYR A 18 0.667 8.753 -2.695 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 OXT TYR A 18 1.942 8.796 -0.861 0.00 0.00 -0.479 OA ATOM 42 HXT TYR A 18 2.609 8.847 -1.580 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 CB TYR A 18 -1.165 9.572 -0.173 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 CG TYR A 18 -2.010 10.053 -1.329 0.00 0.00 -0.045 A ATOM 45 CD2 TYR A 18 -1.619 11.175 -2.077 0.00 0.00 +0.007 A ATOM 46 CE2 TYR A 18 -2.371 11.592 -3.175 0.00 0.00 +0.045 A ATOM 47 CZ TYR A 18 -3.520 10.889 -3.528 0.00 0.00 +0.117 A ATOM 48 CE1 TYR A 18 -3.930 9.784 -2.792 0.00 0.00 +0.045 A ATOM 49 CD1 TYR A 18 -3.180 9.367 -1.692 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 OH TYR A 18 -4.277 11.260 -4.598 0.00 0.00 -0.507 OA ATOM 51 HH TYR A 18 -3.893 12.063 -4.986 0.00 0.00 +0.292 HD ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 52 ATOM 52 CB TYR A 17 -1.209 5.268 2.326 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 CG TYR A 17 -1.575 6.547 3.039 0.00 0.00 -0.045 A ATOM 54 CD2 TYR A 17 -2.811 7.165 2.830 0.00 0.00 +0.007 A ATOM 55 CE2 TYR A 17 -3.133 8.333 3.522 0.00 0.00 +0.045 A ATOM 56 CZ TYR A 17 -2.223 8.882 4.418 0.00 0.00 +0.117 A ATOM 57 CE1 TYR A 17 -0.989 8.284 4.639 0.00 0.00 +0.045 A ATOM 58 CD1 TYR A 17 -0.665 7.117 3.946 0.00 0.00 +0.007 A BRANCH 56 59 ATOM 59 OH TYR A 17 -2.585 10.020 5.078 0.00 0.00 -0.507 OA ATOM 60 HH TYR A 17 -1.862 10.265 5.679 0.00 0.00 +0.292 HD ENDBRANCH 56 59 ENDBRANCH 52 53 ENDBRANCH 33 52 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 61 ATOM 61 CB HIS A 16 -0.729 2.132 -2.079 0.00 0.00 +0.086 C BRANCH 61 62 ATOM 62 CG HIS A 16 0.098 3.233 -2.650 0.00 0.00 +0.038 A ATOM 63 ND1 HIS A 16 -0.421 4.435 -3.064 0.00 0.00 -0.348 N ATOM 64 HD1 HIS A 16 -1.397 4.705 -3.060 0.00 0.00 +0.166 HD ATOM 65 CE1 HIS A 16 0.625 5.227 -3.447 0.00 0.00 +0.196 A ATOM 66 NE2 HIS A 16 1.773 4.596 -3.332 0.00 0.00 -0.244 NA ATOM 67 CD2 HIS A 16 1.447 3.333 -2.908 0.00 0.00 +0.133 A ENDBRANCH 61 62 ENDBRANCH 28 61 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 68 ATOM 68 CB TYR A 15 -1.237 -2.033 1.406 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 CG TYR A 15 -1.907 -3.244 2.018 0.00 0.00 -0.045 A ATOM 70 CD2 TYR A 15 -3.042 -3.841 1.451 0.00 0.00 +0.007 A ATOM 71 CE2 TYR A 15 -3.639 -4.950 2.056 0.00 0.00 +0.045 A ATOM 72 CZ TYR A 15 -3.110 -5.457 3.241 0.00 0.00 +0.117 A ATOM 73 CE1 TYR A 15 -2.010 -4.861 3.837 0.00 0.00 +0.045 A ATOM 74 CD1 TYR A 15 -1.409 -3.760 3.228 0.00 0.00 +0.007 A BRANCH 72 75 ATOM 75 OH TYR A 15 -3.645 -6.557 3.840 0.00 0.00 -0.507 OA ATOM 76 HH TYR A 15 -4.404 -6.849 3.305 0.00 0.00 +0.292 HD ENDBRANCH 72 75 ENDBRANCH 68 69 ENDBRANCH 23 68 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 77 ATOM 77 CB TYR A 14 -1.046 -6.225 -2.846 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 CG TYR A 14 -0.741 -6.252 -4.324 0.00 0.00 -0.045 A ATOM 79 CD2 TYR A 14 -1.662 -5.731 -5.245 0.00 0.00 +0.007 A ATOM 80 CE2 TYR A 14 -1.408 -5.803 -6.618 0.00 0.00 +0.045 A ATOM 81 CZ TYR A 14 -0.234 -6.399 -7.065 0.00 0.00 +0.117 A ATOM 82 CE1 TYR A 14 0.687 -6.920 -6.166 0.00 0.00 +0.045 A ATOM 83 CD1 TYR A 14 0.438 -6.846 -4.795 0.00 0.00 +0.007 A BRANCH 81 84 ATOM 84 OH TYR A 14 0.057 -6.492 -8.393 0.00 0.00 -0.507 OA ATOM 85 HH TYR A 14 -0.627 -6.021 -8.892 0.00 0.00 +0.292 HD ENDBRANCH 81 84 ENDBRANCH 77 78 ENDBRANCH 18 77 ENDBRANCH 15 18 ENDBRANCH 9 14 ENDBRANCH 6 7 BRANCH 6 86 ATOM 86 CB LEU A 12 3.207 -4.298 2.758 0.00 0.00 +0.034 C BRANCH 86 87 ATOM 87 CG LEU A 12 4.219 -3.659 3.733 0.00 0.00 -0.015 C ATOM 88 CD2 LEU A 12 5.254 -2.793 3.011 0.00 0.00 +0.007 C ATOM 89 CD1 LEU A 12 3.481 -2.792 4.749 0.00 0.00 +0.007 C ENDBRANCH 86 87 ENDBRANCH 6 86 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 91 ATOM 90 C ALA A 10 5.723 -4.851 -1.781 0.00 0.00 +0.234 C ATOM 91 N TYR A 11 6.562 -4.908 -0.690 0.00 0.00 -0.302 N ATOM 92 H TYR A 11 6.782 -4.061 -0.180 0.00 0.00 +0.150 HD ATOM 93 O ALA A 10 5.255 -5.867 -2.297 0.00 0.00 -0.274 OA BRANCH 90 94 ATOM 94 CA ALA A 10 5.393 -3.442 -2.330 0.00 0.00 +0.156 C ATOM 95 CB ALA A 10 4.854 -2.521 -1.236 0.00 0.00 +0.038 C BRANCH 94 97 ATOM 96 C HIS A 9 4.066 -2.647 -4.287 0.00 0.00 +0.234 C ATOM 97 N ALA A 10 4.406 -3.628 -3.389 0.00 0.00 -0.303 N ATOM 98 H ALA A 10 4.150 -4.597 -3.590 0.00 0.00 +0.149 HD ATOM 99 O HIS A 9 4.578 -1.528 -4.280 0.00 0.00 -0.274 OA BRANCH 96 100 ATOM 100 CA HIS A 9 2.966 -3.036 -5.292 0.00 0.00 +0.165 C BRANCH 100 102 ATOM 101 C HIS A 8 0.708 -2.029 -5.574 0.00 0.00 +0.234 C ATOM 102 N HIS A 9 2.039 -1.902 -5.297 0.00 0.00 -0.302 N ATOM 103 H HIS A 9 2.473 -0.994 -5.187 0.00 0.00 +0.150 HD ATOM 104 O HIS A 8 0.203 -3.135 -5.774 0.00 0.00 -0.274 OA BRANCH 101 105 ATOM 105 CA HIS A 8 -0.190 -0.764 -5.566 0.00 0.00 +0.165 C BRANCH 105 107 ATOM 106 C LEU A 7 -2.408 -0.309 -4.472 0.00 0.00 +0.234 C ATOM 107 N HIS A 8 -1.301 -1.107 -4.662 0.00 0.00 -0.302 N ATOM 108 H HIS A 8 -1.399 -2.104 -4.460 0.00 0.00 +0.150 HD ATOM 109 O LEU A 7 -2.427 0.885 -4.758 0.00 0.00 -0.274 OA BRANCH 106 110 ATOM 110 CA LEU A 7 -3.607 -1.034 -3.800 0.00 0.00 +0.159 C BRANCH 110 112 ATOM 111 C ILE A 6 -5.375 0.743 -3.902 0.00 0.00 +0.234 C ATOM 112 N LEU A 7 -4.497 -0.047 -3.189 0.00 0.00 -0.302 N ATOM 113 H LEU A 7 -4.184 0.327 -2.305 0.00 0.00 +0.150 HD ATOM 114 O ILE A 6 -5.622 0.586 -5.089 0.00 0.00 -0.274 OA BRANCH 111 115 ATOM 115 CA ILE A 6 -6.113 1.753 -2.991 0.00 0.00 +0.162 C BRANCH 115 116 ATOM 116 N ILE A 6 -5.113 2.518 -2.227 0.00 0.00 -0.302 N ATOM 117 H ILE A 6 -4.517 3.129 -2.777 0.00 0.00 +0.150 HD ATOM 118 C PRO A 5 -4.942 2.672 -0.882 0.00 0.00 +0.234 C ATOM 119 O PRO A 5 -4.158 3.553 -0.519 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 CA PRO A 5 -5.733 1.770 0.103 0.00 0.00 +0.162 C ATOM 121 N PRO A 5 -5.259 1.903 1.492 0.00 0.00 -0.288 N ATOM 122 C LEU A 4 -4.123 1.236 1.907 0.00 0.00 +0.237 C ATOM 123 O LEU A 4 -3.542 0.501 1.082 0.00 0.00 -0.274 OA ATOM 124 CD PRO A 5 -6.142 2.789 2.237 0.00 0.00 +0.109 C ATOM 125 CG PRO A 5 -7.171 3.289 1.236 0.00 0.00 +0.021 C ATOM 126 CB PRO A 5 -7.200 2.187 0.188 0.00 0.00 +0.033 C BRANCH 122 127 ATOM 127 CA LEU A 4 -3.562 1.314 3.391 0.00 0.00 +0.159 C BRANCH 127 128 ATOM 128 N LEU A 4 -2.090 1.340 3.282 0.00 0.00 -0.302 N ATOM 129 H LEU A 4 -1.722 1.966 2.562 0.00 0.00 +0.150 HD ATOM 130 C GLN A 3 -1.237 0.502 3.945 0.00 0.00 +0.234 C ATOM 131 O GLN A 3 -1.640 -0.439 4.633 0.00 0.00 -0.274 OA BRANCH 130 132 ATOM 132 CA GLN A 3 0.280 0.754 3.693 0.00 0.00 +0.159 C BRANCH 132 133 ATOM 133 N GLN A 3 0.597 2.182 3.545 0.00 0.00 -0.302 N ATOM 134 H GLN A 3 -0.015 2.825 4.038 0.00 0.00 +0.150 HD ATOM 135 C LEU A 2 1.716 2.824 3.081 0.00 0.00 +0.234 C ATOM 136 O LEU A 2 1.769 4.034 3.308 0.00 0.00 -0.274 OA BRANCH 135 137 ATOM 137 CA LEU A 2 2.811 2.066 2.284 0.00 0.00 +0.159 C BRANCH 137 138 ATOM 138 N LEU A 2 3.136 2.700 0.993 0.00 0.00 -0.303 N ATOM 139 H LEU A 2 3.062 2.107 0.174 0.00 0.00 +0.149 HD ATOM 140 C SER A 1 3.963 3.804 0.853 0.00 0.00 +0.233 C ATOM 141 O SER A 1 4.386 4.460 1.801 0.00 0.00 -0.274 OA BRANCH 140 142 ATOM 142 CA SER A 1 4.326 4.138 -0.615 0.00 0.00 +0.163 C BRANCH 142 143 ATOM 143 N SER A 1 3.850 5.492 -0.979 0.00 0.00 -0.318 NA ATOM 144 H1 SER A 1 3.140 5.770 -0.277 0.00 0.00 +0.119 HD ATOM 145 H2 SER A 1 3.305 5.409 -1.845 0.00 0.00 +0.119 HD ENDBRANCH 142 143 BRANCH 142 146 ATOM 146 CB SER A 1 5.843 4.027 -0.787 0.00 0.00 +0.183 C BRANCH 146 147 ATOM 147 OG SER A 1 6.229 2.651 -0.824 0.00 0.00 -0.393 OA ATOM 148 H SER A 1 7.195 2.649 -0.948 0.00 0.00 +0.209 HD ENDBRANCH 146 147 ENDBRANCH 142 146 ENDBRANCH 140 142 ENDBRANCH 137 138 BRANCH 137 149 ATOM 149 CB LEU A 2 4.075 1.601 3.051 0.00 0.00 +0.034 C BRANCH 149 150 ATOM 150 CG LEU A 2 4.317 2.086 4.495 0.00 0.00 -0.015 C ATOM 151 CD2 LEU A 2 4.822 3.525 4.596 0.00 0.00 +0.007 C ATOM 152 CD1 LEU A 2 5.353 1.161 5.159 0.00 0.00 +0.007 C ENDBRANCH 149 150 ENDBRANCH 137 149 ENDBRANCH 135 137 ENDBRANCH 132 133 BRANCH 132 153 ATOM 153 CB GLN A 3 1.106 0.109 4.812 0.00 0.00 +0.041 C BRANCH 153 154 ATOM 154 CG GLN A 3 0.879 0.744 6.189 0.00 0.00 +0.098 C BRANCH 154 155 ATOM 155 CD GLN A 3 2.060 0.473 7.107 0.00 0.00 +0.211 C ATOM 156 OE1 GLN A 3 2.766 -0.522 7.040 0.00 0.00 -0.276 OA ATOM 157 NE2 GLN A 3 2.295 1.447 8.039 0.00 0.00 -0.329 N ATOM 158 HE21 GLN A 3 2.000 2.399 7.865 0.00 0.00 +0.145 HD ATOM 159 HE22 GLN A 3 3.162 1.335 8.556 0.00 0.00 +0.145 HD ENDBRANCH 154 155 ENDBRANCH 153 154 ENDBRANCH 132 153 ENDBRANCH 130 132 ENDBRANCH 127 128 BRANCH 127 160 ATOM 160 CB LEU A 4 -3.984 2.481 4.297 0.00 0.00 +0.034 C BRANCH 160 161 ATOM 161 CG LEU A 4 -3.329 2.541 5.699 0.00 0.00 -0.015 C ATOM 162 CD2 LEU A 4 -3.815 1.410 6.607 0.00 0.00 +0.007 C ATOM 163 CD1 LEU A 4 -3.640 3.892 6.353 0.00 0.00 +0.007 C ENDBRANCH 160 161 ENDBRANCH 127 160 ENDBRANCH 122 127 ENDBRANCH 118 120 ENDBRANCH 115 116 BRANCH 115 164 ATOM 164 CB ILE A 6 -7.100 2.709 -3.709 0.00 0.00 +0.015 C ATOM 165 CG2 ILE A 6 -6.423 3.613 -4.750 0.00 0.00 +0.010 C BRANCH 164 167 ATOM 166 CD1 ILE A 6 -9.167 1.223 -3.359 0.00 0.00 +0.004 C ATOM 167 CG1 ILE A 6 -8.308 1.992 -4.353 0.00 0.00 +0.002 C ENDBRANCH 164 167 ENDBRANCH 115 164 ENDBRANCH 111 115 ENDBRANCH 110 112 BRANCH 110 168 ATOM 168 CB LEU A 7 -4.256 -2.060 -4.752 0.00 0.00 +0.034 C BRANCH 168 169 ATOM 169 CG LEU A 7 -5.111 -3.151 -4.065 0.00 0.00 -0.015 C ATOM 170 CD2 LEU A 7 -6.318 -2.607 -3.304 0.00 0.00 +0.007 C ATOM 171 CD1 LEU A 7 -5.592 -4.159 -5.115 0.00 0.00 +0.007 C ENDBRANCH 168 169 ENDBRANCH 110 168 ENDBRANCH 106 110 ENDBRANCH 105 107 BRANCH 105 172 ATOM 172 CB HIS A 8 0.528 0.562 -5.254 0.00 0.00 +0.086 C BRANCH 172 173 ATOM 173 CG HIS A 8 1.354 1.054 -6.401 0.00 0.00 +0.038 A ATOM 174 ND1 HIS A 8 0.805 1.484 -7.586 0.00 0.00 -0.348 N ATOM 175 HD1 HIS A 8 -0.181 1.533 -7.814 0.00 0.00 +0.166 HD ATOM 176 CE1 HIS A 8 1.833 1.821 -8.418 0.00 0.00 +0.196 A ATOM 177 NE2 HIS A 8 2.998 1.675 -7.830 0.00 0.00 -0.244 NA ATOM 178 CD2 HIS A 8 2.712 1.239 -6.564 0.00 0.00 +0.133 A ENDBRANCH 172 173 ENDBRANCH 105 172 ENDBRANCH 101 105 ENDBRANCH 100 102 BRANCH 100 179 ATOM 179 CB HIS A 9 3.554 -3.262 -6.691 0.00 0.00 +0.086 C BRANCH 179 180 ATOM 180 CG HIS A 9 4.639 -4.280 -6.717 0.00 0.00 +0.038 A ATOM 181 ND1 HIS A 9 5.972 -3.953 -6.685 0.00 0.00 -0.348 N ATOM 182 HD1 HIS A 9 6.362 -3.019 -6.656 0.00 0.00 +0.166 HD ATOM 183 CE1 HIS A 9 6.685 -5.115 -6.707 0.00 0.00 +0.196 A ATOM 184 NE2 HIS A 9 5.895 -6.161 -6.750 0.00 0.00 -0.244 NA ATOM 185 CD2 HIS A 9 4.619 -5.657 -6.766 0.00 0.00 +0.133 A ENDBRANCH 179 180 ENDBRANCH 100 179 ENDBRANCH 96 100 ENDBRANCH 94 97 ENDBRANCH 90 94 ENDBRANCH 1 91 BRANCH 1 186 ATOM 186 CB TYR A 11 8.248 -6.258 0.575 0.00 0.00 +0.067 C BRANCH 186 187 ATOM 187 CG TYR A 11 8.585 -5.213 1.621 0.00 0.00 -0.045 A ATOM 188 CD2 TYR A 11 8.311 -5.460 2.977 0.00 0.00 +0.007 A ATOM 189 CE2 TYR A 11 8.590 -4.497 3.947 0.00 0.00 +0.045 A ATOM 190 CZ TYR A 11 9.154 -3.284 3.564 0.00 0.00 +0.117 A ATOM 191 CE1 TYR A 11 9.447 -3.026 2.231 0.00 0.00 +0.045 A ATOM 192 CD1 TYR A 11 9.160 -3.987 1.259 0.00 0.00 +0.007 A BRANCH 190 193 ATOM 193 OH TYR A 11 9.439 -2.314 4.477 0.00 0.00 -0.507 OA ATOM 194 HH TYR A 11 9.100 -2.608 5.342 0.00 0.00 +0.292 HD ENDBRANCH 190 193 ENDBRANCH 186 187 ENDBRANCH 1 186 TORSDOF 71