REMARK Name = BDB063514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 4 4.154 -3.165 -0.502 0.00 0.00 +0.159 C ATOM 2 C LEU A 4 2.740 -3.751 -0.292 0.00 0.00 +0.234 C ATOM 3 O LEU A 4 2.397 -4.322 0.744 0.00 0.00 -0.274 OA ATOM 4 N ASN A 5 1.876 -3.677 -1.361 0.00 0.00 -0.302 N ATOM 5 H ASN A 5 1.293 -4.511 -1.333 0.00 0.00 +0.150 HD ATOM 6 CA ASN A 5 0.956 -2.526 -1.430 0.00 0.00 +0.168 C ATOM 7 C ASN A 5 -0.198 -2.848 -2.390 0.00 0.00 +0.234 C ATOM 8 O ASN A 5 0.001 -3.328 -3.509 0.00 0.00 -0.274 OA ATOM 9 N TRP A 6 -1.484 -2.514 -2.082 0.00 0.00 -0.302 N ATOM 10 H TRP A 6 -2.091 -2.797 -2.837 0.00 0.00 +0.150 HD ATOM 11 CA TRP A 6 -2.165 -2.501 -0.772 0.00 0.00 +0.163 C ATOM 12 C TRP A 6 -1.870 -1.276 0.122 0.00 0.00 +0.234 C ATOM 13 O TRP A 6 -0.852 -0.592 -0.009 0.00 0.00 -0.274 OA ATOM 14 N PHE A 7 -2.720 -1.011 1.167 0.00 0.00 -0.302 N ATOM 15 H PHE A 7 -2.435 -0.152 1.627 0.00 0.00 +0.150 HD ATOM 16 CA PHE A 7 -4.188 -1.220 1.144 0.00 0.00 +0.163 C ATOM 17 C PHE A 7 -4.702 0.090 0.494 0.00 0.00 +0.234 C ATOM 18 O PHE A 7 -4.272 0.448 -0.599 0.00 0.00 -0.274 OA ATOM 19 N TRP A 8 -5.467 0.911 1.280 0.00 0.00 -0.302 N ATOM 20 H TRP A 8 -6.314 0.503 1.674 0.00 0.00 +0.150 HD ATOM 21 CA TRP A 8 -5.443 2.363 1.058 0.00 0.00 +0.163 C ATOM 22 C TRP A 8 -4.053 2.837 1.573 0.00 0.00 +0.234 C ATOM 23 O TRP A 8 -3.402 2.170 2.392 0.00 0.00 -0.274 OA ATOM 24 N UNK A 9 -3.515 4.009 1.158 0.00 0.00 -0.300 N ATOM 25 H UNK A 9 -2.566 4.125 1.509 0.00 0.00 +0.150 HD ATOM 26 C UNK A 9 -4.045 5.110 0.341 0.00 0.00 +0.192 C ATOM 27 C UNK A 9 -3.434 6.447 0.809 0.00 0.00 +0.103 C ATOM 28 S UNK A 9 -1.624 6.441 1.117 0.00 0.00 -0.152 S ATOM 29 C UNK A 9 -1.005 6.440 -0.607 0.00 0.00 +0.124 C ATOM 30 C UNK A 9 0.464 6.807 -0.649 0.00 0.00 +0.051 A ATOM 31 N UNK A 9 1.366 5.788 -0.641 0.00 0.00 -0.255 NA ATOM 32 C UNK A 9 2.686 6.104 -0.620 0.00 0.00 +0.051 A ATOM 33 C UNK A 9 3.135 7.426 -0.627 0.00 0.00 +0.024 A ATOM 34 C UNK A 9 2.200 8.457 -0.649 0.00 0.00 +0.004 A ATOM 35 C UNK A 9 3.677 4.967 -0.534 0.00 0.00 +0.124 C ATOM 36 S UNK A 1 4.650 4.766 -2.065 0.00 0.00 -0.153 S ATOM 37 C UNK A 1 5.864 3.523 -1.499 0.00 0.00 +0.097 C ATOM 38 C UNK A 1 7.151 4.133 -0.917 0.00 0.00 +0.148 C ATOM 39 C UNK A 1 6.961 4.527 0.556 0.00 0.00 +0.231 C ATOM 40 O UNK A 1 6.749 5.706 0.861 0.00 0.00 -0.274 OA ATOM 41 N ASN A 2 6.990 3.606 1.561 0.00 0.00 -0.302 N ATOM 42 H ASN A 2 6.723 3.997 2.456 0.00 0.00 +0.150 HD ATOM 43 CA ASN A 2 7.024 2.131 1.515 0.00 0.00 +0.168 C ATOM 44 C ASN A 2 5.658 1.683 2.041 0.00 0.00 +0.234 C ATOM 45 O ASN A 2 5.183 2.220 3.054 0.00 0.00 -0.274 OA ATOM 46 N SER A 3 4.851 0.805 1.396 0.00 0.00 -0.301 N ATOM 47 H SER A 3 4.008 0.717 1.964 0.00 0.00 +0.150 HD ATOM 48 CA SER A 3 5.067 -0.386 0.545 0.00 0.00 +0.184 C ATOM 49 C SER A 3 4.904 -1.662 1.405 0.00 0.00 +0.236 C ATOM 50 O SER A 3 4.943 -1.631 2.634 0.00 0.00 -0.274 OA ATOM 51 C UNK A 9 0.849 8.149 -0.641 0.00 0.00 +0.024 A ATOM 52 N LEU A 4 4.770 -2.879 0.796 0.00 0.00 -0.302 N ATOM 53 H LEU A 4 4.602 -3.604 1.490 0.00 0.00 +0.150 HD ENDROOT BRANCH 38 54 ATOM 54 N UNK A 1 8.311 3.224 -1.081 0.00 0.00 -0.319 NA ATOM 55 H UNK A 1 8.605 3.244 -2.057 0.00 0.00 +0.119 HD ATOM 56 H UNK A 1 9.106 3.605 -0.550 0.00 0.00 +0.119 HD ENDBRANCH 38 54 BRANCH 26 57 ATOM 57 C UNK A 9 -3.887 4.885 -1.164 0.00 0.00 +0.326 C ATOM 58 O UNK A 9 -3.773 3.814 -1.746 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 O UNK A 9 -4.013 6.018 -1.895 0.00 0.00 -0.479 OA ATOM 60 H UNK A 9 -3.979 5.707 -2.827 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 26 57 BRANCH 21 61 ATOM 61 CB TRP A 8 -6.559 3.057 1.853 0.00 0.00 +0.069 C BRANCH 61 62 ATOM 62 CG TRP A 8 -7.935 2.589 1.474 0.00 0.00 -0.020 A ATOM 63 CD2 TRP A 8 -8.572 2.712 0.195 0.00 0.00 +0.003 A ATOM 64 CE2 TRP A 8 -9.822 2.103 0.290 0.00 0.00 +0.047 A ATOM 65 CZ2 TRP A 8 -10.711 2.010 -0.787 0.00 0.00 +0.026 A ATOM 66 CH2 TRP A 8 -10.310 2.575 -2.000 0.00 0.00 +0.002 A ATOM 67 CZ3 TRP A 8 -9.072 3.199 -2.131 0.00 0.00 +0.001 A ATOM 68 NE1 TRP A 8 -9.948 1.649 1.584 0.00 0.00 -0.360 N ATOM 69 HE1 TRP A 8 -10.752 1.164 1.956 0.00 0.00 +0.165 HD ATOM 70 CE3 TRP A 8 -8.200 3.274 -1.043 0.00 0.00 +0.010 A ATOM 71 CD1 TRP A 8 -8.825 1.941 2.308 0.00 0.00 +0.087 A ENDBRANCH 61 62 ENDBRANCH 21 61 BRANCH 48 72 ATOM 72 CB SER A 3 6.322 -0.477 -0.326 0.00 0.00 +0.187 C BRANCH 72 73 ATOM 73 OG SER A 3 7.502 -0.756 0.431 0.00 0.00 -0.393 OA ATOM 74 H SER A 3 7.440 -1.681 0.751 0.00 0.00 +0.209 HD ENDBRANCH 72 73 ENDBRANCH 48 72 BRANCH 43 75 ATOM 75 CB ASN A 2 8.115 1.616 2.444 0.00 0.00 +0.127 C BRANCH 75 76 ATOM 76 CG ASN A 2 9.453 1.677 1.757 0.00 0.00 +0.213 C ATOM 77 OD1 ASN A 2 10.194 2.652 1.780 0.00 0.00 -0.276 OA ATOM 78 ND2 ASN A 2 9.812 0.559 1.068 0.00 0.00 -0.329 N ATOM 79 HD21 ASN A 2 10.635 0.657 0.492 0.00 0.00 +0.145 HD ATOM 80 HD22 ASN A 2 9.069 -0.032 0.691 0.00 0.00 +0.145 HD ENDBRANCH 75 76 ENDBRANCH 43 75 BRANCH 16 81 ATOM 81 CB PHE A 7 -4.689 -1.535 2.562 0.00 0.00 +0.067 C BRANCH 81 82 ATOM 82 CG PHE A 7 -6.024 -2.244 2.599 0.00 0.00 -0.045 A ATOM 83 CD2 PHE A 7 -7.149 -1.622 3.158 0.00 0.00 +0.004 A ATOM 84 CE2 PHE A 7 -8.379 -2.281 3.194 0.00 0.00 +0.000 A ATOM 85 CZ PHE A 7 -8.499 -3.571 2.676 0.00 0.00 +0.000 A ATOM 86 CE1 PHE A 7 -7.387 -4.203 2.130 0.00 0.00 +0.000 A ATOM 87 CD1 PHE A 7 -6.149 -3.551 2.101 0.00 0.00 +0.004 A ENDBRANCH 81 82 ENDBRANCH 16 81 BRANCH 11 88 ATOM 88 CB TRP A 6 -1.970 -3.787 0.066 0.00 0.00 +0.069 C BRANCH 88 89 ATOM 89 CG TRP A 6 -2.223 -5.072 -0.664 0.00 0.00 -0.020 A ATOM 90 CD2 TRP A 6 -1.397 -6.245 -0.609 0.00 0.00 +0.003 A ATOM 91 CE2 TRP A 6 -1.967 -7.207 -1.447 0.00 0.00 +0.047 A ATOM 92 CZ2 TRP A 6 -1.411 -8.479 -1.627 0.00 0.00 +0.026 A ATOM 93 CH2 TRP A 6 -0.227 -8.770 -0.943 0.00 0.00 +0.002 A ATOM 94 CZ3 TRP A 6 0.374 -7.833 -0.114 0.00 0.00 +0.001 A ATOM 95 NE1 TRP A 6 -3.102 -6.658 -1.987 0.00 0.00 -0.360 N ATOM 96 HE1 TRP A 6 -3.708 -7.136 -2.649 0.00 0.00 +0.165 HD ATOM 97 CE3 TRP A 6 -0.208 -6.571 0.073 0.00 0.00 +0.010 A ATOM 98 CD1 TRP A 6 -3.274 -5.375 -1.514 0.00 0.00 +0.087 A ENDBRANCH 88 89 ENDBRANCH 11 88 BRANCH 6 99 ATOM 99 CB ASN A 5 1.580 -1.185 -1.846 0.00 0.00 +0.127 C BRANCH 99 100 ATOM 100 CG ASN A 5 2.326 -1.262 -3.162 0.00 0.00 +0.213 C ATOM 101 OD1 ASN A 5 3.496 -1.632 -3.242 0.00 0.00 -0.276 OA ATOM 102 ND2 ASN A 5 1.607 -0.938 -4.277 0.00 0.00 -0.329 N ATOM 103 HD21 ASN A 5 0.593 -0.903 -4.258 0.00 0.00 +0.145 HD ATOM 104 HD22 ASN A 5 2.030 -1.143 -5.175 0.00 0.00 +0.145 HD ENDBRANCH 99 100 ENDBRANCH 6 99 BRANCH 1 105 ATOM 105 CB LEU A 4 5.006 -4.058 -1.433 0.00 0.00 +0.034 C BRANCH 105 107 ATOM 106 CD1 LEU A 4 4.806 -6.253 -0.081 0.00 0.00 +0.007 C ATOM 107 CG LEU A 4 5.714 -5.312 -0.872 0.00 0.00 -0.015 C ATOM 108 CD2 LEU A 4 6.965 -4.968 -0.064 0.00 0.00 +0.007 C ENDBRANCH 105 107 ENDBRANCH 1 105 TORSDOF 17