REMARK Name = BDB063513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 4 4.133 -3.205 -0.602 0.00 0.00 +0.159 C ATOM 2 C LEU A 4 3.355 -2.549 -1.765 0.00 0.00 +0.234 C ATOM 3 O LEU A 4 3.592 -2.885 -2.929 0.00 0.00 -0.274 OA ATOM 4 N ASN A 5 2.361 -1.645 -1.566 0.00 0.00 -0.302 N ATOM 5 H ASN A 5 1.876 -1.476 -2.445 0.00 0.00 +0.150 HD ATOM 6 CA ASN A 5 1.547 -1.347 -0.374 0.00 0.00 +0.168 C ATOM 7 C ASN A 5 0.171 -2.026 -0.580 0.00 0.00 +0.234 C ATOM 8 O ASN A 5 -0.094 -2.674 -1.593 0.00 0.00 -0.274 OA ATOM 9 N TRP A 6 -0.696 -1.949 0.482 0.00 0.00 -0.302 N ATOM 10 H TRP A 6 -0.537 -1.345 1.287 0.00 0.00 +0.150 HD ATOM 11 CA TRP A 6 -1.951 -2.716 0.501 0.00 0.00 +0.163 C ATOM 12 C TRP A 6 -2.868 -2.044 1.537 0.00 0.00 +0.234 C ATOM 13 O TRP A 6 -2.400 -1.623 2.601 0.00 0.00 -0.274 OA ATOM 14 N PHE A 7 -4.217 -1.952 1.342 0.00 0.00 -0.302 N ATOM 15 H PHE A 7 -4.637 -1.474 2.139 0.00 0.00 +0.150 HD ATOM 16 CA PHE A 7 -4.913 -1.693 0.064 0.00 0.00 +0.163 C ATOM 17 C PHE A 7 -6.272 -1.067 0.454 0.00 0.00 +0.234 C ATOM 18 O PHE A 7 -7.173 -1.733 0.976 0.00 0.00 -0.274 OA ATOM 19 N TRP A 8 -6.481 0.276 0.345 0.00 0.00 -0.302 N ATOM 20 H TRP A 8 -7.293 0.548 0.886 0.00 0.00 +0.150 HD ATOM 21 CA TRP A 8 -5.505 1.340 0.070 0.00 0.00 +0.163 C ATOM 22 C TRP A 8 -4.621 1.527 1.326 0.00 0.00 +0.234 C ATOM 23 O TRP A 8 -4.925 1.027 2.414 0.00 0.00 -0.274 OA ATOM 24 N UNK A 9 -3.442 2.209 1.267 0.00 0.00 -0.300 N ATOM 25 H UNK A 9 -2.891 2.032 2.107 0.00 0.00 +0.150 HD ATOM 26 C UNK A 9 -2.737 2.790 0.113 0.00 0.00 +0.192 C ATOM 27 C UNK A 9 -1.784 3.882 0.625 0.00 0.00 +0.103 C ATOM 28 S UNK A 9 -1.276 5.032 -0.701 0.00 0.00 -0.154 S ATOM 29 C UNK A 9 -0.250 6.153 0.302 0.00 0.00 +0.096 C ATOM 30 C UNK A 9 0.483 7.074 -0.623 0.00 0.00 -0.020 C ATOM 31 C UNK A 9 1.809 7.144 -0.843 0.00 0.00 -0.020 C ATOM 32 C UNK A 9 2.894 6.324 -0.215 0.00 0.00 +0.096 C ATOM 33 S UNK A 1 3.662 5.287 -1.494 0.00 0.00 -0.155 S ATOM 34 C UNK A 1 4.643 4.158 -0.430 0.00 0.00 +0.097 C ATOM 35 C UNK A 1 5.759 4.862 0.356 0.00 0.00 +0.148 C ATOM 36 C UNK A 1 6.471 3.859 1.277 0.00 0.00 +0.231 C ATOM 37 O UNK A 1 6.251 3.869 2.491 0.00 0.00 -0.274 OA ATOM 38 N ASN A 2 7.336 2.920 0.804 0.00 0.00 -0.302 N ATOM 39 H ASN A 2 7.726 2.349 1.548 0.00 0.00 +0.150 HD ATOM 40 CA ASN A 2 7.771 2.623 -0.574 0.00 0.00 +0.168 C ATOM 41 C ASN A 2 7.254 1.266 -1.098 0.00 0.00 +0.234 C ATOM 42 O ASN A 2 7.507 0.855 -2.226 0.00 0.00 -0.274 OA ATOM 43 N SER A 3 6.490 0.554 -0.209 0.00 0.00 -0.301 N ATOM 44 H SER A 3 6.421 0.882 0.749 0.00 0.00 +0.150 HD ATOM 45 CA SER A 3 6.127 -0.847 -0.430 0.00 0.00 +0.184 C ATOM 46 C SER A 3 5.058 -1.183 0.626 0.00 0.00 +0.236 C ATOM 47 O SER A 3 4.793 -0.414 1.561 0.00 0.00 -0.274 OA ATOM 48 N LEU A 4 4.316 -2.321 0.547 0.00 0.00 -0.302 N ATOM 49 H LEU A 4 3.710 -2.456 1.347 0.00 0.00 +0.150 HD ENDROOT BRANCH 35 50 ATOM 50 N UNK A 1 6.737 5.591 -0.482 0.00 0.00 -0.319 NA ATOM 51 H UNK A 1 6.222 6.159 -1.160 0.00 0.00 +0.119 HD ATOM 52 H UNK A 1 7.251 6.247 0.107 0.00 0.00 +0.119 HD ENDBRANCH 35 50 BRANCH 26 53 ATOM 53 C UNK A 9 -2.012 1.694 -0.692 0.00 0.00 +0.326 C ATOM 54 O UNK A 9 -2.246 0.497 -0.579 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 O UNK A 9 -1.172 2.146 -1.651 0.00 0.00 -0.479 OA ATOM 56 H UNK A 9 -1.082 3.124 -1.700 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 26 53 BRANCH 21 57 ATOM 57 CB TRP A 8 -6.220 2.619 -0.404 0.00 0.00 +0.069 C BRANCH 57 58 ATOM 58 CG TRP A 8 -7.113 3.279 0.606 0.00 0.00 -0.020 A ATOM 59 CD2 TRP A 8 -6.799 4.413 1.425 0.00 0.00 +0.003 A ATOM 60 CE2 TRP A 8 -7.923 4.693 2.203 0.00 0.00 +0.047 A ATOM 61 CZ2 TRP A 8 -7.970 5.750 3.119 0.00 0.00 +0.026 A ATOM 62 CH2 TRP A 8 -6.832 6.553 3.244 0.00 0.00 +0.002 A ATOM 63 CZ3 TRP A 8 -5.693 6.302 2.482 0.00 0.00 +0.001 A ATOM 64 NE1 TRP A 8 -8.886 3.772 1.870 0.00 0.00 -0.360 N ATOM 65 HE1 TRP A 8 -9.811 3.736 2.281 0.00 0.00 +0.165 HD ATOM 66 CE3 TRP A 8 -5.665 5.240 1.569 0.00 0.00 +0.010 A ATOM 67 CD1 TRP A 8 -8.423 2.940 0.886 0.00 0.00 +0.087 A ENDBRANCH 57 58 ENDBRANCH 21 57 BRANCH 45 68 ATOM 68 CB SER A 3 7.344 -1.781 -0.320 0.00 0.00 +0.187 C BRANCH 68 69 ATOM 69 OG SER A 3 8.131 -1.500 0.842 0.00 0.00 -0.393 OA ATOM 70 H SER A 3 8.783 -0.817 0.565 0.00 0.00 +0.209 HD ENDBRANCH 68 69 ENDBRANCH 45 68 BRANCH 40 71 ATOM 71 CB ASN A 2 9.295 2.687 -0.694 0.00 0.00 +0.127 C BRANCH 71 72 ATOM 72 CG ASN A 2 9.950 1.679 0.218 0.00 0.00 +0.213 C ATOM 73 OD1 ASN A 2 9.879 0.465 0.044 0.00 0.00 -0.276 OA ATOM 74 ND2 ASN A 2 10.575 2.190 1.317 0.00 0.00 -0.329 N ATOM 75 HD21 ASN A 2 11.076 1.542 1.913 0.00 0.00 +0.145 HD ATOM 76 HD22 ASN A 2 10.774 3.176 1.424 0.00 0.00 +0.145 HD ENDBRANCH 71 72 ENDBRANCH 40 71 BRANCH 16 77 ATOM 77 CB PHE A 7 -5.193 -2.946 -0.780 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 CG PHE A 7 -5.679 -2.584 -2.167 0.00 0.00 -0.045 A ATOM 79 CD2 PHE A 7 -4.760 -2.258 -3.174 0.00 0.00 +0.004 A ATOM 80 CE2 PHE A 7 -5.206 -1.887 -4.444 0.00 0.00 +0.000 A ATOM 81 CZ PHE A 7 -6.571 -1.833 -4.717 0.00 0.00 +0.000 A ATOM 82 CE1 PHE A 7 -7.494 -2.161 -3.723 0.00 0.00 +0.000 A ATOM 83 CD1 PHE A 7 -7.050 -2.534 -2.454 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 16 77 BRANCH 11 84 ATOM 84 CB TRP A 6 -1.645 -4.157 0.960 0.00 0.00 +0.069 C BRANCH 84 85 ATOM 85 CG TRP A 6 -2.736 -5.146 0.709 0.00 0.00 -0.020 A ATOM 86 CD2 TRP A 6 -2.950 -5.890 -0.496 0.00 0.00 +0.003 A ATOM 87 CE2 TRP A 6 -4.080 -6.684 -0.303 0.00 0.00 +0.047 A ATOM 88 CZ2 TRP A 6 -4.588 -7.528 -1.298 0.00 0.00 +0.026 A ATOM 89 CH2 TRP A 6 -3.927 -7.550 -2.530 0.00 0.00 +0.002 A ATOM 90 CZ3 TRP A 6 -2.797 -6.766 -2.753 0.00 0.00 +0.001 A ATOM 91 NE1 TRP A 6 -4.528 -6.447 0.977 0.00 0.00 -0.360 N ATOM 92 HE1 TRP A 6 -5.342 -6.882 1.388 0.00 0.00 +0.165 HD ATOM 93 CE3 TRP A 6 -2.297 -5.934 -1.746 0.00 0.00 +0.010 A ATOM 94 CD1 TRP A 6 -3.725 -5.527 1.597 0.00 0.00 +0.087 A ENDBRANCH 84 85 ENDBRANCH 11 84 BRANCH 6 95 ATOM 95 CB ASN A 5 1.450 0.165 -0.229 0.00 0.00 +0.127 C BRANCH 95 96 ATOM 96 CG ASN A 5 1.156 0.605 1.181 0.00 0.00 +0.213 C ATOM 97 OD1 ASN A 5 0.131 1.201 1.494 0.00 0.00 -0.276 OA ATOM 98 ND2 ASN A 5 2.096 0.308 2.116 0.00 0.00 -0.329 N ATOM 99 HD21 ASN A 5 1.958 0.682 3.046 0.00 0.00 +0.145 HD ATOM 100 HD22 ASN A 5 3.074 0.111 1.877 0.00 0.00 +0.145 HD ENDBRANCH 95 96 ENDBRANCH 6 95 BRANCH 1 101 ATOM 101 CB LEU A 4 3.414 -4.507 -0.201 0.00 0.00 +0.034 C BRANCH 101 103 ATOM 102 CD1 LEU A 4 3.559 -6.892 0.580 0.00 0.00 +0.007 C ATOM 103 CG LEU A 4 4.345 -5.591 0.383 0.00 0.00 -0.015 C ATOM 104 CD2 LEU A 4 4.991 -5.183 1.706 0.00 0.00 +0.007 C ENDBRANCH 101 103 ENDBRANCH 1 101 TORSDOF 17