REMARK Name = BDB052686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 6 -1.133 -0.303 -0.940 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N TRP A 7 -3.450 0.371 -0.410 0.00 0.00 -0.302 N ATOM 3 H TRP A 7 -3.615 0.195 -1.397 0.00 0.00 +0.150 HD ATOM 4 C LEU A 6 -2.238 -0.032 0.110 0.00 0.00 +0.234 C ATOM 5 O LEU A 6 -2.055 -0.201 1.316 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA TRP A 7 -4.646 0.384 0.431 0.00 0.00 +0.163 C BRANCH 6 9 ATOM 7 N LYS A 8 -6.051 -1.212 1.670 0.00 0.00 -0.302 N ATOM 8 H LYS A 8 -6.342 -0.381 2.175 0.00 0.00 +0.150 HD ATOM 9 C TRP A 7 -5.185 -1.057 0.604 0.00 0.00 +0.234 C ATOM 10 O TRP A 7 -4.873 -1.985 -0.140 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA LYS A 8 -6.710 -2.489 1.957 0.00 0.00 +0.159 C BRANCH 11 14 ATOM 12 N LEU A 9 -8.667 -1.308 2.873 0.00 0.00 -0.302 N ATOM 13 H LEU A 9 -7.974 -0.711 3.305 0.00 0.00 +0.150 HD ATOM 14 C LYS A 8 -8.234 -2.259 1.964 0.00 0.00 +0.234 C ATOM 15 O LYS A 8 -9.005 -2.913 1.267 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA LEU A 9 -10.006 -0.721 2.774 0.00 0.00 +0.159 C BRANCH 16 19 ATOM 17 N LEU A 10 -10.504 0.679 0.806 0.00 0.00 -0.301 N ATOM 18 H LEU A 10 -11.312 0.078 0.691 0.00 0.00 +0.150 HD ATOM 19 C LEU A 9 -9.763 0.567 1.958 0.00 0.00 +0.234 C ATOM 20 O LEU A 9 -8.900 1.383 2.288 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA LEU A 10 -10.489 1.895 -0.021 0.00 0.00 +0.182 C BRANCH 21 22 ATOM 22 C LEU A 10 -11.720 2.689 0.402 0.00 0.00 +0.325 C ATOM 23 O LEU A 10 -12.850 2.240 0.542 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 OXT LEU A 10 -11.470 3.989 0.648 0.00 0.00 -0.479 OA ATOM 25 HXT LEU A 10 -12.330 4.359 0.933 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 CB LEU A 10 -10.578 1.512 -1.508 0.00 0.00 +0.036 C BRANCH 26 28 ATOM 27 CD1 LEU A 10 -10.463 3.908 -2.436 0.00 0.00 +0.007 C ATOM 28 CG LEU A 10 -9.883 2.497 -2.470 0.00 0.00 -0.015 C ATOM 29 CD2 LEU A 10 -9.948 1.952 -3.898 0.00 0.00 +0.007 C ENDBRANCH 26 28 ENDBRANCH 21 26 ENDBRANCH 17 21 ENDBRANCH 16 19 BRANCH 16 30 ATOM 30 CB LEU A 9 -10.523 -0.445 4.192 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 CG LEU A 9 -11.976 0.045 4.356 0.00 0.00 -0.015 C ATOM 32 CD2 LEU A 9 -12.974 -0.752 3.523 0.00 0.00 +0.007 C ATOM 33 CD1 LEU A 9 -12.126 1.542 4.103 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 34 ATOM 34 CB LYS A 8 -6.241 -3.073 3.300 0.00 0.00 +0.032 C BRANCH 34 35 ATOM 35 CG LYS A 8 -4.785 -3.553 3.267 0.00 0.00 +0.003 C BRANCH 35 36 ATOM 36 CD LYS A 8 -4.276 -4.044 4.628 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 CE LYS A 8 -5.003 -5.253 5.221 0.00 0.00 +0.077 C BRANCH 37 38 ATOM 38 NZ LYS A 8 -4.895 -6.441 4.382 0.00 0.00 -0.330 NA ATOM 39 HZ1 LYS A 8 -5.381 -7.212 4.840 0.00 0.00 +0.118 HD ATOM 40 HZ2 LYS A 8 -5.380 -6.287 3.494 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 11 34 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 41 ATOM 41 CB TRP A 7 -5.740 1.323 -0.108 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 CG TRP A 7 -6.028 1.184 -1.576 0.00 0.00 -0.020 A ATOM 43 CD2 TRP A 7 -5.867 2.199 -2.576 0.00 0.00 +0.003 A ATOM 44 CE2 TRP A 7 -6.215 1.635 -3.802 0.00 0.00 +0.047 A ATOM 45 CZ2 TRP A 7 -6.172 2.354 -5.005 0.00 0.00 +0.026 A ATOM 46 CH2 TRP A 7 -5.780 3.693 -4.946 0.00 0.00 +0.002 A ATOM 47 CZ3 TRP A 7 -5.426 4.287 -3.739 0.00 0.00 +0.001 A ATOM 48 NE1 TRP A 7 -6.580 0.331 -3.559 0.00 0.00 -0.360 N ATOM 49 HE1 TRP A 7 -6.882 -0.322 -4.270 0.00 0.00 +0.165 HD ATOM 50 CE3 TRP A 7 -5.456 3.551 -2.548 0.00 0.00 +0.010 A ATOM 51 CD1 TRP A 7 -6.504 0.057 -2.223 0.00 0.00 +0.087 A ENDBRANCH 41 42 ENDBRANCH 6 41 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 52 ATOM 52 N LEU A 6 0.123 -0.373 -0.197 0.00 0.00 -0.302 N ATOM 53 H LEU A 6 0.096 -0.943 0.645 0.00 0.00 +0.150 HD ATOM 54 C ASP A 5 1.110 0.581 -0.330 0.00 0.00 +0.234 C ATOM 55 O ASP A 5 1.066 1.489 -1.155 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 CA ASP A 5 2.271 0.438 0.677 0.00 0.00 +0.169 C BRANCH 56 57 ATOM 57 N ASP A 5 3.501 0.958 0.079 0.00 0.00 -0.302 N ATOM 58 H ASP A 5 3.474 1.943 -0.186 0.00 0.00 +0.150 HD ATOM 59 C SER A 4 4.379 0.124 -0.575 0.00 0.00 +0.236 C ATOM 60 O SER A 4 4.310 -1.105 -0.489 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 CA SER A 4 5.513 0.815 -1.353 0.00 0.00 +0.184 C BRANCH 61 62 ATOM 62 N SER A 4 6.472 -0.227 -1.752 0.00 0.00 -0.301 N ATOM 63 H SER A 4 6.205 -1.165 -1.465 0.00 0.00 +0.150 HD ATOM 64 C PHE A 3 7.783 0.080 -2.018 0.00 0.00 +0.234 C ATOM 65 O PHE A 3 8.134 1.250 -2.178 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 CA PHE A 3 8.755 -1.109 -2.244 0.00 0.00 +0.163 C BRANCH 66 67 ATOM 67 N PHE A 3 10.128 -0.609 -2.132 0.00 0.00 -0.302 N ATOM 68 H PHE A 3 10.508 -0.168 -2.965 0.00 0.00 +0.150 HD ATOM 69 C THR A 2 10.674 -0.250 -0.918 0.00 0.00 +0.236 C ATOM 70 O THR A 2 10.081 -0.390 0.156 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 CA THR A 2 12.104 0.310 -0.987 0.00 0.00 +0.187 C BRANCH 71 72 ATOM 72 N THR A 2 12.256 1.187 0.178 0.00 0.00 -0.301 N ATOM 73 H THR A 2 11.699 0.949 0.991 0.00 0.00 +0.150 HD ATOM 74 C GLU A 1 13.234 2.144 0.251 0.00 0.00 +0.231 C ATOM 75 O GLU A 1 13.982 2.356 -0.706 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 CA GLU A 1 13.275 2.963 1.561 0.00 0.00 +0.138 C BRANCH 76 77 ATOM 77 N GLU A 1 12.889 2.147 2.733 0.00 0.00 -0.320 NA ATOM 78 H1 GLU A 1 11.892 1.944 2.698 0.00 0.00 +0.119 HD ATOM 79 H2 GLU A 1 13.386 1.255 2.689 0.00 0.00 +0.119 HD ENDBRANCH 76 77 BRANCH 76 80 ATOM 80 CB GLU A 1 14.670 3.570 1.777 0.00 0.00 +0.039 C BRANCH 80 81 ATOM 81 CG GLU A 1 14.733 4.489 2.997 0.00 0.00 +0.122 C BRANCH 81 82 ATOM 82 CD GLU A 1 16.092 5.131 3.150 0.00 0.00 +0.305 C ATOM 83 OE1 GLU A 1 16.970 5.139 2.303 0.00 0.00 -0.251 OA BRANCH 82 84 ATOM 84 OE2 GLU A 1 16.234 5.744 4.348 0.00 0.00 -0.481 OA ATOM 85 HE2 GLU A 1 15.450 5.667 4.924 0.00 0.00 +0.295 HD ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 76 80 ENDBRANCH 74 76 ENDBRANCH 71 72 BRANCH 71 86 ATOM 86 CB THR A 2 13.129 -0.854 -0.986 0.00 0.00 +0.141 C ATOM 87 CG2 THR A 2 13.270 -1.526 -2.349 0.00 0.00 +0.040 C BRANCH 86 88 ATOM 88 OG1 THR A 2 14.441 -0.411 -0.602 0.00 0.00 -0.390 OA ATOM 89 HG1 THR A 2 14.572 0.493 -0.956 0.00 0.00 +0.210 HD ENDBRANCH 86 88 ENDBRANCH 71 86 ENDBRANCH 69 71 ENDBRANCH 66 67 BRANCH 66 90 ATOM 90 CB PHE A 3 8.469 -2.365 -1.399 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 CG PHE A 3 9.499 -3.463 -1.570 0.00 0.00 -0.045 A ATOM 92 CD2 PHE A 3 9.619 -4.159 -2.780 0.00 0.00 +0.004 A ATOM 93 CE2 PHE A 3 10.598 -5.143 -2.929 0.00 0.00 +0.000 A ATOM 94 CZ PHE A 3 11.460 -5.441 -1.875 0.00 0.00 +0.000 A ATOM 95 CE1 PHE A 3 11.335 -4.766 -0.661 0.00 0.00 +0.000 A ATOM 96 CD1 PHE A 3 10.357 -3.784 -0.506 0.00 0.00 +0.004 A ENDBRANCH 90 91 ENDBRANCH 66 90 ENDBRANCH 64 66 ENDBRANCH 61 62 BRANCH 61 97 ATOM 97 CB SER A 4 4.991 1.611 -2.557 0.00 0.00 +0.187 C BRANCH 97 98 ATOM 98 OG SER A 4 4.547 0.740 -3.597 0.00 0.00 -0.393 OA ATOM 99 H SER A 4 5.277 0.120 -3.760 0.00 0.00 +0.209 HD ENDBRANCH 97 98 ENDBRANCH 61 97 ENDBRANCH 59 61 ENDBRANCH 56 57 BRANCH 56 100 ATOM 100 CB ASP A 5 1.914 1.133 1.990 0.00 0.00 +0.152 C BRANCH 100 101 ATOM 101 CG ASP A 5 1.750 2.617 1.809 0.00 0.00 +0.307 C ATOM 102 OD1 ASP A 5 2.478 3.356 1.163 0.00 0.00 -0.251 OA BRANCH 101 103 ATOM 103 OD2 ASP A 5 0.708 3.114 2.499 0.00 0.00 -0.481 OA ATOM 104 HD2 ASP A 5 0.725 4.069 2.299 0.00 0.00 +0.295 HD ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 56 100 ENDBRANCH 54 56 ENDBRANCH 1 52 BRANCH 1 105 ATOM 105 CB LEU A 6 -1.431 -1.617 -1.685 0.00 0.00 +0.034 C BRANCH 105 106 ATOM 106 CG LEU A 6 -0.551 -1.938 -2.912 0.00 0.00 -0.015 C ATOM 107 CD2 LEU A 6 0.880 -2.329 -2.551 0.00 0.00 +0.007 C ATOM 108 CD1 LEU A 6 -0.551 -0.819 -3.955 0.00 0.00 +0.007 C ENDBRANCH 105 106 ENDBRANCH 1 105 TORSDOF 47