REMARK Name = BDB063512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 4 4.332 -2.832 -0.573 0.00 0.00 +0.159 C ATOM 2 C LEU A 4 3.087 -3.380 0.150 0.00 0.00 +0.234 C ATOM 3 O LEU A 4 3.042 -3.429 1.385 0.00 0.00 -0.274 OA ATOM 4 N ASN A 5 2.031 -3.902 -0.523 0.00 0.00 -0.302 N ATOM 5 H ASN A 5 1.321 -4.144 0.168 0.00 0.00 +0.150 HD ATOM 6 CA ASN A 5 1.416 -3.438 -1.784 0.00 0.00 +0.168 C ATOM 7 C ASN A 5 -0.105 -3.246 -1.526 0.00 0.00 +0.234 C ATOM 8 O ASN A 5 -0.965 -3.267 -2.396 0.00 0.00 -0.274 OA ATOM 9 N TRP A 6 -0.406 -2.968 -0.202 0.00 0.00 -0.302 N ATOM 10 H TRP A 6 -0.265 -1.973 -0.005 0.00 0.00 +0.150 HD ATOM 11 CA TRP A 6 -1.707 -3.405 0.325 0.00 0.00 +0.163 C ATOM 12 C TRP A 6 -2.618 -2.187 0.561 0.00 0.00 +0.234 C ATOM 13 O TRP A 6 -2.182 -1.151 1.052 0.00 0.00 -0.274 OA ATOM 14 N PHE A 7 -3.916 -2.346 0.134 0.00 0.00 -0.302 N ATOM 15 H PHE A 7 -4.130 -3.196 -0.376 0.00 0.00 +0.150 HD ATOM 16 CA PHE A 7 -5.082 -1.673 0.729 0.00 0.00 +0.163 C ATOM 17 C PHE A 7 -4.832 -0.278 1.361 0.00 0.00 +0.234 C ATOM 18 O PHE A 7 -4.838 -0.092 2.582 0.00 0.00 -0.274 OA ATOM 19 N TRP A 8 -4.614 0.811 0.574 0.00 0.00 -0.302 N ATOM 20 H TRP A 8 -4.421 1.631 1.137 0.00 0.00 +0.150 HD ATOM 21 CA TRP A 8 -4.415 0.887 -0.874 0.00 0.00 +0.163 C ATOM 22 C TRP A 8 -3.398 2.015 -1.189 0.00 0.00 +0.234 C ATOM 23 O TRP A 8 -2.507 1.888 -2.023 0.00 0.00 -0.274 OA ATOM 24 N UNK A 9 -3.606 3.204 -0.525 0.00 0.00 -0.300 N ATOM 25 H UNK A 9 -4.390 3.294 0.109 0.00 0.00 +0.150 HD ATOM 26 C UNK A 9 -2.754 4.378 -0.736 0.00 0.00 +0.192 C ATOM 27 C UNK A 9 -3.114 5.091 -2.051 0.00 0.00 +0.103 C ATOM 28 S UNK A 9 -2.067 6.515 -2.492 0.00 0.00 -0.154 S ATOM 29 C UNK A 9 -0.532 5.656 -2.944 0.00 0.00 +0.104 C ATOM 30 C UNK A 9 0.628 6.137 -2.111 0.00 0.00 -0.038 A ATOM 31 C UNK A 9 1.272 7.345 -2.421 0.00 0.00 +0.005 A ATOM 32 C UNK A 9 2.332 7.806 -1.640 0.00 0.00 +0.005 A ATOM 33 C UNK A 9 2.774 7.075 -0.529 0.00 0.00 -0.038 A ATOM 34 C UNK A 9 2.121 5.876 -0.216 0.00 0.00 +0.005 A ATOM 35 C UNK A 9 3.937 7.558 0.302 0.00 0.00 +0.104 C ATOM 36 S UNK A 1 5.513 7.540 -0.610 0.00 0.00 -0.154 S ATOM 37 C UNK A 1 5.755 5.720 -0.754 0.00 0.00 +0.097 C ATOM 38 C UNK A 1 6.526 5.036 0.396 0.00 0.00 +0.148 C ATOM 39 C UNK A 1 7.993 4.857 -0.049 0.00 0.00 +0.231 C ATOM 40 O UNK A 1 8.785 5.803 -0.092 0.00 0.00 -0.274 OA ATOM 41 N ASN A 2 8.475 3.629 -0.423 0.00 0.00 -0.302 N ATOM 42 H ASN A 2 9.450 3.704 -0.684 0.00 0.00 +0.150 HD ATOM 43 CA ASN A 2 7.960 2.275 -0.129 0.00 0.00 +0.168 C ATOM 44 C ASN A 2 6.706 1.966 -0.985 0.00 0.00 +0.234 C ATOM 45 O ASN A 2 6.094 2.858 -1.582 0.00 0.00 -0.274 OA ATOM 46 N SER A 3 6.185 0.728 -1.165 0.00 0.00 -0.301 N ATOM 47 H SER A 3 5.354 0.808 -1.739 0.00 0.00 +0.150 HD ATOM 48 CA SER A 3 6.588 -0.655 -0.882 0.00 0.00 +0.184 C ATOM 49 C SER A 3 6.000 -1.144 0.444 0.00 0.00 +0.236 C ATOM 50 O SER A 3 6.285 -0.610 1.520 0.00 0.00 -0.274 OA ATOM 51 C UNK A 9 1.062 5.409 -0.996 0.00 0.00 +0.005 A ATOM 52 N LEU A 4 5.143 -2.199 0.480 0.00 0.00 -0.302 N ATOM 53 H LEU A 4 4.806 -2.377 1.429 0.00 0.00 +0.150 HD ENDROOT BRANCH 38 54 ATOM 54 N UNK A 1 6.485 5.711 1.712 0.00 0.00 -0.319 NA ATOM 55 H UNK A 1 6.911 6.633 1.581 0.00 0.00 +0.119 HD ATOM 56 H UNK A 1 7.136 5.220 2.340 0.00 0.00 +0.119 HD ENDBRANCH 38 54 BRANCH 26 57 ATOM 57 C UNK A 9 -2.982 5.308 0.445 0.00 0.00 +0.326 C ATOM 58 O UNK A 9 -4.070 5.699 0.843 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 O UNK A 9 -1.846 5.659 1.079 0.00 0.00 -0.479 OA ATOM 60 H UNK A 9 -2.138 6.262 1.792 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 26 57 BRANCH 21 61 ATOM 61 CB TRP A 8 -5.726 1.070 -1.667 0.00 0.00 +0.069 C BRANCH 61 62 ATOM 62 CG TRP A 8 -6.429 2.383 -1.441 0.00 0.00 -0.020 A ATOM 63 CD2 TRP A 8 -7.265 2.755 -0.332 0.00 0.00 +0.003 A ATOM 64 CE2 TRP A 8 -7.579 4.107 -0.491 0.00 0.00 +0.047 A ATOM 65 CZ2 TRP A 8 -8.334 4.823 0.447 0.00 0.00 +0.026 A ATOM 66 CH2 TRP A 8 -8.798 4.135 1.571 0.00 0.00 +0.002 A ATOM 67 CZ3 TRP A 8 -8.515 2.786 1.749 0.00 0.00 +0.001 A ATOM 68 NE1 TRP A 8 -7.012 4.525 -1.667 0.00 0.00 -0.360 N ATOM 69 HE1 TRP A 8 -7.058 5.467 -2.019 0.00 0.00 +0.165 HD ATOM 70 CE3 TRP A 8 -7.754 2.085 0.808 0.00 0.00 +0.010 A ATOM 71 CD1 TRP A 8 -6.332 3.493 -2.256 0.00 0.00 +0.087 A ENDBRANCH 61 62 ENDBRANCH 21 61 BRANCH 48 72 ATOM 72 CB SER A 3 8.091 -0.940 -0.927 0.00 0.00 +0.187 C BRANCH 72 73 ATOM 73 OG SER A 3 8.342 -2.311 -1.231 0.00 0.00 -0.393 OA ATOM 74 H SER A 3 8.483 -2.785 -0.392 0.00 0.00 +0.209 HD ENDBRANCH 72 73 ENDBRANCH 48 72 BRANCH 43 75 ATOM 75 CB ASN A 2 7.767 1.988 1.359 0.00 0.00 +0.127 C BRANCH 75 76 ATOM 76 CG ASN A 2 8.684 2.755 2.276 0.00 0.00 +0.213 C ATOM 77 OD1 ASN A 2 8.303 3.690 2.971 0.00 0.00 -0.276 OA ATOM 78 ND2 ASN A 2 9.982 2.344 2.306 0.00 0.00 -0.329 N ATOM 79 HD21 ASN A 2 10.613 2.888 2.881 0.00 0.00 +0.145 HD ATOM 80 HD22 ASN A 2 10.385 1.714 1.624 0.00 0.00 +0.145 HD ENDBRANCH 75 76 ENDBRANCH 43 75 BRANCH 16 81 ATOM 81 CB PHE A 7 -5.774 -2.609 1.743 0.00 0.00 +0.067 C BRANCH 81 82 ATOM 82 CG PHE A 7 -7.258 -2.342 1.874 0.00 0.00 -0.045 A ATOM 83 CD2 PHE A 7 -8.162 -2.903 0.962 0.00 0.00 +0.004 A ATOM 84 CE2 PHE A 7 -9.527 -2.635 1.062 0.00 0.00 +0.000 A ATOM 85 CZ PHE A 7 -9.997 -1.790 2.064 0.00 0.00 +0.000 A ATOM 86 CE1 PHE A 7 -9.109 -1.228 2.975 0.00 0.00 +0.000 A ATOM 87 CD1 PHE A 7 -7.744 -1.503 2.883 0.00 0.00 +0.004 A ENDBRANCH 81 82 ENDBRANCH 16 81 BRANCH 11 88 ATOM 88 CB TRP A 6 -1.455 -4.146 1.643 0.00 0.00 +0.069 C BRANCH 88 89 ATOM 89 CG TRP A 6 -2.657 -4.801 2.246 0.00 0.00 -0.020 A ATOM 90 CD2 TRP A 6 -3.447 -5.862 1.696 0.00 0.00 +0.003 A ATOM 91 CE2 TRP A 6 -4.443 -6.165 2.628 0.00 0.00 +0.047 A ATOM 92 CZ2 TRP A 6 -5.399 -7.165 2.415 0.00 0.00 +0.026 A ATOM 93 CH2 TRP A 6 -5.344 -7.875 1.211 0.00 0.00 +0.002 A ATOM 94 CZ3 TRP A 6 -4.365 -7.598 0.264 0.00 0.00 +0.001 A ATOM 95 NE1 TRP A 6 -4.265 -5.326 3.701 0.00 0.00 -0.360 N ATOM 96 HE1 TRP A 6 -4.840 -5.322 4.534 0.00 0.00 +0.165 HD ATOM 97 CE3 TRP A 6 -3.411 -6.602 0.492 0.00 0.00 +0.010 A ATOM 98 CD1 TRP A 6 -3.191 -4.507 3.484 0.00 0.00 +0.087 A ENDBRANCH 88 89 ENDBRANCH 11 88 BRANCH 6 99 ATOM 99 CB ASN A 5 1.606 -4.437 -2.931 0.00 0.00 +0.127 C BRANCH 99 100 ATOM 100 CG ASN A 5 0.892 -5.768 -2.769 0.00 0.00 +0.213 C ATOM 101 OD1 ASN A 5 0.442 -6.399 -3.719 0.00 0.00 -0.276 OA ATOM 102 ND2 ASN A 5 0.858 -6.306 -1.517 0.00 0.00 -0.329 N ATOM 103 HD21 ASN A 5 0.508 -7.258 -1.480 0.00 0.00 +0.145 HD ATOM 104 HD22 ASN A 5 1.617 -6.092 -0.882 0.00 0.00 +0.145 HD ENDBRANCH 99 100 ENDBRANCH 6 99 BRANCH 1 105 ATOM 105 CB LEU A 4 5.111 -3.897 -1.363 0.00 0.00 +0.034 C BRANCH 105 107 ATOM 106 CD1 LEU A 4 6.865 -5.693 -1.478 0.00 0.00 +0.007 C ATOM 107 CG LEU A 4 5.884 -4.962 -0.550 0.00 0.00 -0.015 C ATOM 108 CD2 LEU A 4 4.975 -5.994 0.122 0.00 0.00 +0.007 C ENDBRANCH 105 107 ENDBRANCH 1 105 TORSDOF 17