REMARK Name = BDB063505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N TRP A 6 -0.621 -0.102 0.262 0.00 0.00 -0.302 N ATOM 2 H TRP A 6 -0.666 0.886 0.504 0.00 0.00 +0.150 HD ATOM 3 C ASN A 5 0.577 -0.700 -0.028 0.00 0.00 +0.234 C ATOM 4 O ASN A 5 0.691 -1.898 -0.284 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA TRP A 6 -1.903 -0.816 0.264 0.00 0.00 +0.163 C BRANCH 5 8 ATOM 6 N LEU A 7 -4.227 -0.047 -0.093 0.00 0.00 -0.302 N ATOM 7 H LEU A 7 -4.445 -1.019 -0.301 0.00 0.00 +0.150 HD ATOM 8 C TRP A 6 -2.979 0.282 0.374 0.00 0.00 +0.234 C ATOM 9 O TRP A 6 -2.717 1.386 0.858 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA LEU A 7 -5.371 0.841 0.068 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LEU A 7 -6.681 0.041 -0.095 0.00 0.00 +0.234 C ATOM 12 N VAL A 8 -7.811 0.708 0.316 0.00 0.00 -0.302 N ATOM 13 H VAL A 8 -7.751 1.694 0.559 0.00 0.00 +0.150 HD ATOM 14 O LEU A 7 -6.708 -1.105 -0.542 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA VAL A 8 -9.161 0.179 0.131 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 C VAL A 8 -9.901 1.282 -0.656 0.00 0.00 +0.234 C ATOM 17 N CYS A 9 -10.779 0.830 -1.614 0.00 0.00 -0.300 N ATOM 18 H CYS A 9 -11.069 -0.143 -1.571 0.00 0.00 +0.150 HD ATOM 19 O VAL A 8 -9.707 2.477 -0.436 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 CA CYS A 9 -11.681 1.749 -2.328 0.00 0.00 +0.191 C BRANCH 20 21 ATOM 21 C CYS A 9 -13.067 1.554 -1.721 0.00 0.00 +0.326 C ATOM 22 O CYS A 9 -13.539 0.483 -1.363 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 OXT CYS A 9 -13.771 2.694 -1.596 0.00 0.00 -0.479 OA ATOM 24 HXT CYS A 9 -14.626 2.431 -1.193 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 CB CYS A 9 -11.701 1.418 -3.821 0.00 0.00 +0.099 C BRANCH 25 26 ATOM 26 SG CYS A 9 -12.518 2.689 -4.840 0.00 0.00 -0.176 S ATOM 27 HG CYS A 9 -11.699 3.703 -4.516 0.00 0.00 +0.102 HD ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 28 ATOM 28 CB VAL A 8 -9.836 -0.101 1.492 0.00 0.00 +0.012 C ATOM 29 CG2 VAL A 8 -9.047 -1.139 2.298 0.00 0.00 +0.009 C ATOM 30 CG1 VAL A 8 -11.279 -0.589 1.337 0.00 0.00 +0.009 C ENDBRANCH 15 28 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 31 ATOM 31 CB LEU A 7 -5.303 2.088 -0.837 0.00 0.00 +0.034 C BRANCH 31 33 ATOM 32 CD1 LEU A 7 -6.066 1.124 -3.089 0.00 0.00 +0.007 C ATOM 33 CG LEU A 7 -4.961 1.853 -2.325 0.00 0.00 -0.015 C ATOM 34 CD2 LEU A 7 -4.681 3.201 -2.998 0.00 0.00 +0.007 C ENDBRANCH 31 33 ENDBRANCH 10 31 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 35 ATOM 35 CB TRP A 6 -2.002 -1.793 1.445 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 CG TRP A 6 -3.234 -2.646 1.441 0.00 0.00 -0.020 A ATOM 37 CD2 TRP A 6 -4.269 -2.662 2.432 0.00 0.00 +0.003 A ATOM 38 CE2 TRP A 6 -5.212 -3.611 2.036 0.00 0.00 +0.047 A ATOM 39 CZ2 TRP A 6 -6.355 -3.906 2.789 0.00 0.00 +0.026 A ATOM 40 CH2 TRP A 6 -6.542 -3.206 3.984 0.00 0.00 +0.002 A ATOM 41 CZ3 TRP A 6 -5.628 -2.242 4.402 0.00 0.00 +0.001 A ATOM 42 NE1 TRP A 6 -4.782 -4.136 0.840 0.00 0.00 -0.360 N ATOM 43 HE1 TRP A 6 -5.279 -4.844 0.317 0.00 0.00 +0.165 HD ATOM 44 CE3 TRP A 6 -4.492 -1.960 3.635 0.00 0.00 +0.010 A ATOM 45 CD1 TRP A 6 -3.583 -3.579 0.482 0.00 0.00 +0.087 A ENDBRANCH 35 36 ENDBRANCH 5 35 ENDBRANCH 1 5 BRANCH 3 46 ATOM 46 CA ASN A 5 1.795 0.239 0.022 0.00 0.00 +0.168 C BRANCH 46 47 ATOM 47 N ASN A 5 2.994 -0.595 0.086 0.00 0.00 -0.302 N ATOM 48 H ASN A 5 2.870 -1.571 -0.176 0.00 0.00 +0.150 HD ATOM 49 C THR A 4 4.190 -0.119 0.563 0.00 0.00 +0.236 C ATOM 50 O THR A 4 4.344 1.068 0.853 0.00 0.00 -0.274 OA BRANCH 49 51 ATOM 51 CA THR A 4 5.320 -1.167 0.684 0.00 0.00 +0.187 C BRANCH 51 52 ATOM 52 N THR A 4 6.544 -0.442 1.021 0.00 0.00 -0.300 N ATOM 53 H THR A 4 6.525 -0.015 1.942 0.00 0.00 +0.150 HD ATOM 54 C ASP A 3 7.343 0.108 0.046 0.00 0.00 +0.235 C ATOM 55 O ASP A 3 7.229 -0.176 -1.145 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 CA ASP A 3 8.345 1.156 0.571 0.00 0.00 +0.169 C BRANCH 56 57 ATOM 57 N ASP A 3 9.539 1.186 -0.265 0.00 0.00 -0.302 N ATOM 58 H ASP A 3 9.391 1.488 -1.228 0.00 0.00 +0.150 HD ATOM 59 C ALA A 2 10.617 0.376 0.006 0.00 0.00 +0.234 C ATOM 60 O ALA A 2 10.693 -0.322 1.018 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 CA ALA A 2 11.747 0.415 -1.040 0.00 0.00 +0.156 C ATOM 62 CB ALA A 2 11.351 -0.318 -2.312 0.00 0.00 +0.038 C BRANCH 61 63 ATOM 63 N ALA A 2 12.917 -0.204 -0.423 0.00 0.00 -0.303 N ATOM 64 H ALA A 2 12.723 -0.769 0.401 0.00 0.00 +0.149 HD ATOM 65 C CYS A 1 14.182 0.324 -0.575 0.00 0.00 +0.231 C ATOM 66 O CYS A 1 14.453 1.188 -1.402 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 CA CYS A 1 15.232 -0.339 0.344 0.00 0.00 +0.147 C BRANCH 67 68 ATOM 68 N CYS A 1 15.579 -1.662 -0.236 0.00 0.00 -0.319 NA ATOM 69 H1 CYS A 1 15.989 -1.508 -1.159 0.00 0.00 +0.119 HD ATOM 70 H2 CYS A 1 14.717 -2.180 -0.410 0.00 0.00 +0.119 HD ENDBRANCH 67 68 BRANCH 67 71 ATOM 71 CB CYS A 1 16.491 0.528 0.498 0.00 0.00 +0.093 C BRANCH 71 72 ATOM 72 SG CYS A 1 16.162 2.075 1.407 0.00 0.00 -0.176 S ATOM 73 HG CYS A 1 15.484 2.680 0.415 0.00 0.00 +0.102 HD ENDBRANCH 71 72 ENDBRANCH 67 71 ENDBRANCH 65 67 ENDBRANCH 61 63 ENDBRANCH 59 61 ENDBRANCH 56 57 BRANCH 56 74 ATOM 74 CB ASP A 3 7.667 2.522 0.679 0.00 0.00 +0.152 C BRANCH 74 75 ATOM 75 CG ASP A 3 7.283 3.081 -0.664 0.00 0.00 +0.307 C ATOM 76 OD1 ASP A 3 7.847 2.880 -1.728 0.00 0.00 -0.251 OA BRANCH 75 77 ATOM 77 OD2 ASP A 3 6.247 3.938 -0.587 0.00 0.00 -0.481 OA ATOM 78 HD2 ASP A 3 6.111 4.249 -1.507 0.00 0.00 +0.295 HD ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 56 74 ENDBRANCH 54 56 ENDBRANCH 51 52 BRANCH 51 79 ATOM 79 CB THR A 4 4.981 -2.208 1.770 0.00 0.00 +0.141 C ATOM 80 CG2 THR A 4 5.948 -3.388 1.740 0.00 0.00 +0.040 C BRANCH 79 81 ATOM 81 OG1 THR A 4 5.050 -1.596 3.067 0.00 0.00 -0.390 OA ATOM 82 HG1 THR A 4 4.839 -2.280 3.728 0.00 0.00 +0.210 HD ENDBRANCH 79 81 ENDBRANCH 51 79 ENDBRANCH 49 51 ENDBRANCH 46 47 BRANCH 46 83 ATOM 83 CB ASN A 5 1.804 1.240 -1.130 0.00 0.00 +0.127 C BRANCH 83 84 ATOM 84 CG ASN A 5 1.728 0.559 -2.473 0.00 0.00 +0.213 C ATOM 85 OD1 ASN A 5 0.679 0.419 -3.091 0.00 0.00 -0.276 OA ATOM 86 ND2 ASN A 5 2.907 0.077 -2.959 0.00 0.00 -0.329 N ATOM 87 HD21 ASN A 5 2.896 -0.326 -3.887 0.00 0.00 +0.145 HD ATOM 88 HD22 ASN A 5 3.803 0.355 -2.574 0.00 0.00 +0.145 HD ENDBRANCH 83 84 ENDBRANCH 46 83 ENDBRANCH 3 46 TORSDOF 35