REMARK Name = BDB058210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA HIS A 9 8.983 -1.835 1.163 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C HIS A 9 8.309 -3.172 0.738 0.00 0.00 +0.234 C ATOM 3 N ALA A 10 8.156 -4.137 1.710 0.00 0.00 -0.303 N ATOM 4 H ALA A 10 8.563 -3.992 2.627 0.00 0.00 +0.149 HD ATOM 5 O HIS A 9 8.017 -3.394 -0.438 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA ALA A 10 7.557 -5.457 1.442 0.00 0.00 +0.156 C ATOM 7 CB ALA A 10 8.266 -6.518 2.273 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C ALA A 10 6.034 -5.497 1.738 0.00 0.00 +0.234 C ATOM 9 N TYR A 11 5.543 -4.349 2.334 0.00 0.00 -0.302 N ATOM 10 H TYR A 11 6.135 -3.541 2.156 0.00 0.00 +0.150 HD ATOM 11 O ALA A 10 5.323 -6.485 1.522 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 CA TYR A 11 4.108 -4.035 2.270 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C TYR A 11 3.958 -2.860 1.280 0.00 0.00 +0.234 C ATOM 14 N LEU A 12 2.682 -2.517 0.909 0.00 0.00 -0.302 N ATOM 15 H LEU A 12 1.896 -2.901 1.425 0.00 0.00 +0.150 HD ATOM 16 O TYR A 11 4.956 -2.292 0.833 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA LEU A 12 2.428 -1.349 0.063 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LEU A 12 1.922 -0.191 0.979 0.00 0.00 +0.237 C ATOM 19 N PRO A 13 2.734 0.056 2.100 0.00 0.00 -0.288 N ATOM 20 CA PRO A 13 2.158 0.836 3.201 0.00 0.00 +0.162 C ATOM 21 CB PRO A 13 2.615 2.253 2.891 0.00 0.00 +0.033 C ATOM 22 CG PRO A 13 4.051 2.031 2.439 0.00 0.00 +0.021 C ATOM 23 CD PRO A 13 4.024 0.662 1.762 0.00 0.00 +0.109 C ATOM 24 O LEU A 12 0.914 0.478 0.738 0.00 0.00 -0.274 OA BRANCH 20 25 ATOM 25 C PRO A 13 0.648 0.599 3.450 0.00 0.00 +0.234 C ATOM 26 N SER A 14 -0.067 1.725 3.803 0.00 0.00 -0.301 N ATOM 27 H SER A 14 0.440 2.423 4.333 0.00 0.00 +0.150 HD ATOM 28 O PRO A 13 0.113 -0.504 3.312 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 CA SER A 14 -1.478 1.634 4.196 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 C SER A 14 -2.469 1.392 3.043 0.00 0.00 +0.236 C ATOM 31 N TYR A 15 -1.936 1.193 1.795 0.00 0.00 -0.302 N ATOM 32 H TYR A 15 -0.924 1.117 1.701 0.00 0.00 +0.150 HD ATOM 33 O SER A 14 -3.684 1.361 3.247 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 CA TYR A 15 -2.773 0.745 0.676 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 C TYR A 15 -3.008 -0.778 0.774 0.00 0.00 +0.234 C ATOM 36 N GLY A 16 -1.898 -1.523 1.119 0.00 0.00 -0.305 N ATOM 37 H GLY A 16 -1.166 -1.035 1.639 0.00 0.00 +0.149 HD ATOM 38 O TYR A 15 -4.082 -1.291 0.456 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 CA GLY A 16 -1.998 -2.959 1.255 0.00 0.00 +0.200 C BRANCH 39 40 ATOM 40 C GLY A 16 -2.065 -3.686 -0.097 0.00 0.00 +0.231 C ATOM 41 N GLY A 17 -2.074 -5.053 -0.117 0.00 0.00 -0.305 N ATOM 42 H GLY A 17 -2.216 -5.429 -1.044 0.00 0.00 +0.149 HD ATOM 43 O GLY A 16 -2.087 -3.111 -1.187 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 CA GLY A 17 -2.100 -5.978 1.012 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 C GLY A 17 -1.028 -7.073 0.920 0.00 0.00 +0.231 C ATOM 46 N VAL A 18 -0.244 -7.035 -0.217 0.00 0.00 -0.301 N ATOM 47 H VAL A 18 -0.176 -6.114 -0.648 0.00 0.00 +0.150 HD ATOM 48 O GLY A 17 -0.893 -7.915 1.801 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 CA VAL A 18 0.969 -7.870 -0.319 0.00 0.00 +0.184 C BRANCH 49 50 ATOM 50 CB VAL A 18 1.216 -8.332 -1.774 0.00 0.00 +0.014 C ATOM 51 CG2 VAL A 18 1.375 -7.184 -2.773 0.00 0.00 +0.009 C ATOM 52 CG1 VAL A 18 2.421 -9.274 -1.864 0.00 0.00 +0.009 C ENDBRANCH 49 50 BRANCH 49 53 ATOM 53 C VAL A 18 2.135 -7.040 0.248 0.00 0.00 +0.326 C ATOM 54 O VAL A 18 2.223 -5.821 0.161 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 OXT VAL A 18 3.083 -7.785 0.830 0.00 0.00 -0.479 OA ATOM 56 HXT VAL A 18 3.875 -7.232 1.093 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 49 53 ENDBRANCH 46 49 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 57 ATOM 57 CB TYR A 15 -2.092 1.123 -0.647 0.00 0.00 +0.067 C BRANCH 57 58 ATOM 58 CG TYR A 15 -2.819 0.803 -1.933 0.00 0.00 -0.045 A ATOM 59 CD2 TYR A 15 -4.203 0.966 -2.064 0.00 0.00 +0.007 A ATOM 60 CE2 TYR A 15 -4.837 0.658 -3.268 0.00 0.00 +0.045 A ATOM 61 CZ TYR A 15 -4.097 0.200 -4.349 0.00 0.00 +0.117 A ATOM 62 CE1 TYR A 15 -2.718 0.056 -4.252 0.00 0.00 +0.045 A ATOM 63 CD1 TYR A 15 -2.085 0.355 -3.044 0.00 0.00 +0.007 A BRANCH 61 64 ATOM 64 OH TYR A 15 -4.772 -0.088 -5.496 0.00 0.00 -0.507 OA ATOM 65 HH TYR A 15 -4.121 -0.377 -6.160 0.00 0.00 +0.292 HD ENDBRANCH 61 64 ENDBRANCH 57 58 ENDBRANCH 34 57 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 66 ATOM 66 CB SER A 14 -1.900 2.931 4.902 0.00 0.00 +0.187 C BRANCH 66 67 ATOM 67 OG SER A 14 -0.944 3.266 5.911 0.00 0.00 -0.393 OA ATOM 68 H SER A 14 -1.367 3.940 6.473 0.00 0.00 +0.209 HD ENDBRANCH 66 67 ENDBRANCH 29 66 ENDBRANCH 26 29 ENDBRANCH 20 25 ENDBRANCH 17 18 BRANCH 17 69 ATOM 69 CB LEU A 12 1.413 -1.658 -1.044 0.00 0.00 +0.034 C BRANCH 69 70 ATOM 70 CG LEU A 12 1.734 -2.870 -1.945 0.00 0.00 -0.015 C ATOM 71 CD2 LEU A 12 0.774 -2.907 -3.141 0.00 0.00 +0.007 C ATOM 72 CD1 LEU A 12 3.172 -2.891 -2.461 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 17 69 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 73 ATOM 73 CB TYR A 11 3.461 -3.831 3.652 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 CG TYR A 11 3.950 -2.773 4.625 0.00 0.00 -0.045 A ATOM 75 CD2 TYR A 11 3.367 -2.756 5.907 0.00 0.00 +0.007 A ATOM 76 CE2 TYR A 11 3.739 -1.799 6.850 0.00 0.00 +0.045 A ATOM 77 CZ TYR A 11 4.688 -0.840 6.525 0.00 0.00 +0.117 A ATOM 78 CE1 TYR A 11 5.279 -0.839 5.268 0.00 0.00 +0.045 A ATOM 79 CD1 TYR A 11 4.902 -1.800 4.323 0.00 0.00 +0.007 A BRANCH 77 80 ATOM 80 OH TYR A 11 5.021 0.075 7.473 0.00 0.00 -0.507 OA ATOM 81 HH TYR A 11 5.718 0.658 7.130 0.00 0.00 +0.292 HD ENDBRANCH 77 80 ENDBRANCH 73 74 ENDBRANCH 12 73 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 83 ATOM 82 C HIS A 8 7.628 -0.194 -0.181 0.00 0.00 +0.234 C ATOM 83 N HIS A 9 8.803 -0.912 0.020 0.00 0.00 -0.302 N ATOM 84 H HIS A 9 9.227 -1.279 -0.824 0.00 0.00 +0.150 HD ATOM 85 O HIS A 8 6.830 0.044 0.716 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 CA HIS A 8 7.454 0.302 -1.641 0.00 0.00 +0.165 C BRANCH 86 88 ATOM 87 C LEU A 7 5.334 1.674 -1.798 0.00 0.00 +0.234 C ATOM 88 N HIS A 8 6.064 0.530 -2.045 0.00 0.00 -0.302 N ATOM 89 H HIS A 8 5.566 -0.271 -2.409 0.00 0.00 +0.150 HD ATOM 90 O LEU A 7 5.729 2.611 -1.111 0.00 0.00 -0.274 OA BRANCH 87 91 ATOM 91 CA LEU A 7 3.988 1.731 -2.574 0.00 0.00 +0.159 C BRANCH 91 93 ATOM 92 C ILE A 6 1.780 2.785 -2.099 0.00 0.00 +0.234 C ATOM 93 N LEU A 7 3.153 2.807 -2.034 0.00 0.00 -0.302 N ATOM 94 H LEU A 7 3.643 3.657 -1.773 0.00 0.00 +0.150 HD ATOM 95 O ILE A 6 1.147 1.781 -2.438 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 CA ILE A 6 1.070 4.141 -1.846 0.00 0.00 +0.162 C BRANCH 96 97 ATOM 97 N ILE A 6 -0.350 3.940 -2.157 0.00 0.00 -0.302 N ATOM 98 H ILE A 6 -0.601 2.982 -2.387 0.00 0.00 +0.150 HD ATOM 99 C PRO A 5 -1.170 4.964 -2.583 0.00 0.00 +0.234 C ATOM 100 O PRO A 5 -0.826 6.142 -2.540 0.00 0.00 -0.274 OA BRANCH 99 101 ATOM 101 CA PRO A 5 -2.539 4.498 -3.153 0.00 0.00 +0.162 C ATOM 102 N PRO A 5 -3.411 5.621 -3.517 0.00 0.00 -0.288 N ATOM 103 C LEU A 4 -4.387 6.283 -2.795 0.00 0.00 +0.237 C ATOM 104 O LEU A 4 -4.994 7.230 -3.313 0.00 0.00 -0.274 OA ATOM 105 CD PRO A 5 -3.206 5.997 -4.913 0.00 0.00 +0.109 C ATOM 106 CG PRO A 5 -2.178 5.013 -5.453 0.00 0.00 +0.021 C ATOM 107 CB PRO A 5 -2.306 3.817 -4.508 0.00 0.00 +0.033 C BRANCH 103 108 ATOM 108 CA LEU A 4 -4.856 5.755 -1.415 0.00 0.00 +0.159 C BRANCH 108 109 ATOM 109 N LEU A 4 -5.615 4.514 -1.647 0.00 0.00 -0.302 N ATOM 110 H LEU A 4 -5.202 3.834 -2.271 0.00 0.00 +0.150 HD ATOM 111 C GLN A 3 -6.981 4.456 -1.443 0.00 0.00 +0.234 C ATOM 112 O GLN A 3 -7.634 5.353 -0.917 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 CA GLN A 3 -7.660 3.180 -1.994 0.00 0.00 +0.159 C BRANCH 113 114 ATOM 114 N GLN A 3 -8.904 2.957 -1.248 0.00 0.00 -0.302 N ATOM 115 H GLN A 3 -9.496 3.780 -1.164 0.00 0.00 +0.150 HD ATOM 116 C LEU A 2 -9.124 2.089 -0.211 0.00 0.00 +0.234 C ATOM 117 O LEU A 2 -10.127 2.261 0.488 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 CA LEU A 2 -8.208 0.852 -0.033 0.00 0.00 +0.159 C BRANCH 118 119 ATOM 119 N LEU A 2 -8.315 0.397 1.345 0.00 0.00 -0.303 N ATOM 120 H LEU A 2 -9.008 -0.308 1.573 0.00 0.00 +0.149 HD ATOM 121 C SER A 1 -7.552 0.952 2.353 0.00 0.00 +0.233 C ATOM 122 O SER A 1 -6.738 1.847 2.128 0.00 0.00 -0.274 OA BRANCH 121 123 ATOM 123 CA SER A 1 -7.866 0.421 3.768 0.00 0.00 +0.163 C BRANCH 123 124 ATOM 124 N SER A 1 -7.995 -1.056 3.797 0.00 0.00 -0.318 NA ATOM 125 H1 SER A 1 -8.600 -1.400 3.057 0.00 0.00 +0.119 HD ATOM 126 H2 SER A 1 -7.052 -1.442 3.646 0.00 0.00 +0.119 HD ENDBRANCH 123 124 BRANCH 123 127 ATOM 127 CB SER A 1 -6.798 0.871 4.782 0.00 0.00 +0.183 C BRANCH 127 128 ATOM 128 OG SER A 1 -5.581 0.135 4.612 0.00 0.00 -0.393 OA ATOM 129 H SER A 1 -5.055 0.620 3.933 0.00 0.00 +0.209 HD ENDBRANCH 127 128 ENDBRANCH 123 127 ENDBRANCH 121 123 ENDBRANCH 118 119 BRANCH 118 130 ATOM 130 CB LEU A 2 -8.641 -0.239 -1.026 0.00 0.00 +0.034 C BRANCH 130 131 ATOM 131 CG LEU A 2 -7.622 -1.381 -1.230 0.00 0.00 -0.015 C ATOM 132 CD2 LEU A 2 -8.026 -2.203 -2.460 0.00 0.00 +0.007 C ATOM 133 CD1 LEU A 2 -7.512 -2.304 -0.016 0.00 0.00 +0.007 C ENDBRANCH 130 131 ENDBRANCH 118 130 ENDBRANCH 116 118 ENDBRANCH 113 114 BRANCH 113 134 ATOM 134 CB GLN A 3 -7.934 3.381 -3.489 0.00 0.00 +0.041 C BRANCH 134 135 ATOM 135 CG GLN A 3 -8.660 2.195 -4.124 0.00 0.00 +0.098 C BRANCH 135 136 ATOM 136 CD GLN A 3 -8.722 2.301 -5.631 0.00 0.00 +0.211 C ATOM 137 OE1 GLN A 3 -8.090 3.104 -6.303 0.00 0.00 -0.276 OA ATOM 138 NE2 GLN A 3 -9.541 1.379 -6.217 0.00 0.00 -0.329 N ATOM 139 HE21 GLN A 3 -9.638 1.410 -7.223 0.00 0.00 +0.145 HD ATOM 140 HE22 GLN A 3 -10.149 0.763 -5.692 0.00 0.00 +0.145 HD ENDBRANCH 135 136 ENDBRANCH 134 135 ENDBRANCH 113 134 ENDBRANCH 111 113 ENDBRANCH 108 109 BRANCH 108 141 ATOM 141 CB LEU A 4 -3.747 5.592 -0.368 0.00 0.00 +0.034 C BRANCH 141 142 ATOM 142 CG LEU A 4 -4.111 6.208 1.006 0.00 0.00 -0.015 C ATOM 143 CD2 LEU A 4 -5.236 5.456 1.725 0.00 0.00 +0.007 C ATOM 144 CD1 LEU A 4 -2.880 6.242 1.908 0.00 0.00 +0.007 C ENDBRANCH 141 142 ENDBRANCH 108 141 ENDBRANCH 103 108 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 145 ATOM 145 CB ILE A 6 1.369 4.743 -0.441 0.00 0.00 +0.015 C ATOM 146 CG2 ILE A 6 1.750 6.228 -0.571 0.00 0.00 +0.010 C BRANCH 145 148 ATOM 147 CD1 ILE A 6 0.523 5.118 1.954 0.00 0.00 +0.004 C ATOM 148 CG1 ILE A 6 0.236 4.516 0.583 0.00 0.00 +0.002 C ENDBRANCH 145 148 ENDBRANCH 96 145 ENDBRANCH 92 96 ENDBRANCH 91 93 BRANCH 91 149 ATOM 149 CB LEU A 7 4.318 1.993 -4.058 0.00 0.00 +0.034 C BRANCH 149 150 ATOM 150 CG LEU A 7 3.162 1.800 -5.059 0.00 0.00 -0.015 C ATOM 151 CD2 LEU A 7 2.726 0.336 -5.148 0.00 0.00 +0.007 C ATOM 152 CD1 LEU A 7 3.607 2.285 -6.444 0.00 0.00 +0.007 C ENDBRANCH 149 150 ENDBRANCH 91 149 ENDBRANCH 87 91 ENDBRANCH 86 88 BRANCH 86 153 ATOM 153 CB HIS A 8 8.424 1.464 -1.926 0.00 0.00 +0.086 C BRANCH 153 154 ATOM 154 CG HIS A 8 8.456 1.863 -3.366 0.00 0.00 +0.038 A ATOM 155 ND1 HIS A 8 9.047 1.125 -4.361 0.00 0.00 -0.348 N ATOM 156 HD1 HIS A 8 9.503 0.225 -4.264 0.00 0.00 +0.166 HD ATOM 157 CE1 HIS A 8 8.869 1.801 -5.532 0.00 0.00 +0.196 A ATOM 158 NE2 HIS A 8 8.224 2.931 -5.350 0.00 0.00 -0.244 NA ATOM 159 CD2 HIS A 8 7.971 2.985 -4.006 0.00 0.00 +0.133 A ENDBRANCH 153 154 ENDBRANCH 86 153 ENDBRANCH 82 86 ENDBRANCH 1 83 BRANCH 1 160 ATOM 160 CB HIS A 9 8.542 -1.255 2.521 0.00 0.00 +0.086 C BRANCH 160 161 ATOM 161 CG HIS A 9 9.193 -1.917 3.700 0.00 0.00 +0.038 A ATOM 162 ND1 HIS A 9 8.492 -2.460 4.750 0.00 0.00 -0.348 N ATOM 163 HD1 HIS A 9 7.488 -2.455 4.884 0.00 0.00 +0.166 HD ATOM 164 CE1 HIS A 9 9.399 -3.039 5.586 0.00 0.00 +0.196 A ATOM 165 NE2 HIS A 9 10.628 -2.861 5.168 0.00 0.00 -0.244 NA ATOM 166 CD2 HIS A 9 10.518 -2.137 4.016 0.00 0.00 +0.133 A ENDBRANCH 160 161 ENDBRANCH 1 160 TORSDOF 63