REMARK Name = BDB054944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 7 -0.169 1.997 1.004 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 7 0.667 3.119 1.460 0.00 0.00 -0.302 N ATOM 3 H PHE A 7 0.142 3.983 1.557 0.00 0.00 +0.150 HD ATOM 4 C ASN A 6 1.453 3.030 2.581 0.00 0.00 +0.234 C ATOM 5 O ASN A 6 1.346 3.905 3.439 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA ASN A 6 2.488 1.891 2.688 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 N ASN A 6 2.407 1.421 4.079 0.00 0.00 -0.302 N ATOM 8 H ASN A 6 2.237 2.158 4.763 0.00 0.00 +0.150 HD ATOM 9 C ALA A 5 1.936 0.210 4.503 0.00 0.00 +0.234 C ATOM 10 O ALA A 5 1.423 0.121 5.623 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA ALA A 5 2.143 -1.035 3.624 0.00 0.00 +0.156 C ATOM 12 CB ALA A 5 3.594 -1.495 3.736 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 N ALA A 5 1.208 -2.064 4.059 0.00 0.00 -0.303 N ATOM 14 H ALA A 5 0.812 -1.954 4.991 0.00 0.00 +0.149 HD ATOM 15 C TYR A 4 0.965 -3.182 3.308 0.00 0.00 +0.234 C ATOM 16 O TYR A 4 1.537 -3.397 2.235 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA TYR A 4 -0.071 -4.175 3.870 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N TYR A 4 0.156 -5.405 3.123 0.00 0.00 -0.302 N ATOM 19 H TYR A 4 0.886 -5.336 2.423 0.00 0.00 +0.150 HD ATOM 20 C UNK A 3 -0.187 -6.652 3.587 0.00 0.00 +0.234 C ATOM 21 O UNK A 3 -1.078 -6.823 4.413 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C UNK A 3 0.535 -7.816 2.867 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 N UNK A 3 1.918 -7.402 2.576 0.00 0.00 -0.302 N ATOM 24 H UNK A 3 2.090 -6.788 1.791 0.00 0.00 +0.150 HD ATOM 25 C ALA A 2 2.897 -7.486 3.544 0.00 0.00 +0.234 C ATOM 26 O ALA A 2 2.719 -8.076 4.606 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA ALA A 2 4.173 -6.668 3.248 0.00 0.00 +0.156 C ATOM 28 CB ALA A 2 5.407 -7.420 3.736 0.00 0.00 +0.038 C BRANCH 27 29 ATOM 29 N ALA A 2 4.297 -6.316 1.831 0.00 0.00 -0.303 N ATOM 30 H ALA A 2 4.197 -7.066 1.160 0.00 0.00 +0.149 HD ATOM 31 C THR A 1 5.017 -5.191 1.457 0.00 0.00 +0.233 C ATOM 32 O THR A 1 5.500 -4.419 2.280 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA THR A 1 5.198 -5.037 -0.067 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N THR A 1 6.245 -4.040 -0.387 0.00 0.00 -0.318 NA ATOM 35 H1 THR A 1 6.478 -4.132 -1.373 0.00 0.00 +0.119 HD ATOM 36 H2 THR A 1 7.080 -4.247 0.156 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 CB THR A 1 3.859 -4.704 -0.754 0.00 0.00 +0.137 C ATOM 38 CG2 THR A 1 3.409 -3.259 -0.559 0.00 0.00 +0.040 C BRANCH 37 39 ATOM 39 OG1 THR A 1 3.993 -4.968 -2.160 0.00 0.00 -0.390 OA ATOM 40 HG1 THR A 1 3.154 -4.706 -2.577 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 41 ATOM 41 C UNK A 3 -0.291 -8.248 1.642 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C UNK A 3 0.422 -8.233 0.322 0.00 0.00 -0.020 A ATOM 43 C UNK A 3 0.400 -7.191 -0.658 0.00 0.00 +0.003 A ATOM 44 C UNK A 3 1.131 -7.636 -1.759 0.00 0.00 +0.049 A ATOM 45 C UNK A 3 1.279 -6.878 -2.927 0.00 0.00 +0.064 A ATOM 46 C UNK A 3 0.656 -5.631 -2.957 0.00 0.00 +0.125 A ATOM 47 C UNK A 3 -0.075 -5.149 -1.881 0.00 0.00 +0.039 A ATOM 48 F UNK A 3 0.794 -4.863 -4.046 0.00 0.00 -0.205 F ATOM 49 N UNK A 3 1.614 -8.886 -1.450 0.00 0.00 -0.360 N ATOM 50 H UNK A 3 2.158 -9.463 -2.077 0.00 0.00 +0.165 HD ATOM 51 C UNK A 3 -0.206 -5.919 -0.718 0.00 0.00 +0.013 A ATOM 52 C UNK A 3 1.197 -9.253 -0.198 0.00 0.00 +0.087 A ENDBRANCH 41 42 ENDBRANCH 22 41 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 53 ATOM 53 CB TYR A 4 -1.508 -3.635 3.801 0.00 0.00 +0.067 C BRANCH 53 54 ATOM 54 CG TYR A 4 -2.080 -3.506 2.404 0.00 0.00 -0.045 A ATOM 55 CD2 TYR A 4 -3.008 -4.449 1.932 0.00 0.00 +0.007 A ATOM 56 CE2 TYR A 4 -3.539 -4.337 0.648 0.00 0.00 +0.045 A ATOM 57 CZ TYR A 4 -3.136 -3.290 -0.175 0.00 0.00 +0.117 A ATOM 58 CE1 TYR A 4 -2.219 -2.348 0.274 0.00 0.00 +0.045 A ATOM 59 CD1 TYR A 4 -1.704 -2.445 1.565 0.00 0.00 +0.007 A BRANCH 57 60 ATOM 60 OH TYR A 4 -3.631 -3.143 -1.435 0.00 0.00 -0.507 OA ATOM 61 HH TYR A 4 -4.418 -3.711 -1.517 0.00 0.00 +0.292 HD ENDBRANCH 57 60 ENDBRANCH 53 54 ENDBRANCH 17 53 ENDBRANCH 15 17 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 62 ATOM 62 CB ASN A 6 3.914 2.304 2.306 0.00 0.00 +0.127 C BRANCH 62 63 ATOM 63 CG ASN A 6 4.136 3.794 2.222 0.00 0.00 +0.213 C ATOM 64 OD1 ASN A 6 4.567 4.467 3.148 0.00 0.00 -0.276 OA ATOM 65 ND2 ASN A 6 3.825 4.386 1.030 0.00 0.00 -0.329 N ATOM 66 HD21 ASN A 6 4.056 3.933 0.146 0.00 0.00 +0.145 HD ATOM 67 HD22 ASN A 6 3.991 5.389 1.005 0.00 0.00 +0.145 HD ENDBRANCH 62 63 ENDBRANCH 6 62 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 70 ATOM 68 N GLU A 8 -2.131 3.409 1.510 0.00 0.00 -0.302 N ATOM 69 H GLU A 8 -1.838 3.997 0.736 0.00 0.00 +0.150 HD ATOM 70 C PHE A 7 -1.563 2.157 1.647 0.00 0.00 +0.234 C ATOM 71 O PHE A 7 -2.138 1.206 2.165 0.00 0.00 -0.274 OA BRANCH 68 72 ATOM 72 CA GLU A 8 -3.423 3.752 2.132 0.00 0.00 +0.159 C BRANCH 72 75 ATOM 73 N LYS A 9 -4.407 2.835 0.076 0.00 0.00 -0.302 N ATOM 74 H LYS A 9 -3.643 3.374 -0.332 0.00 0.00 +0.150 HD ATOM 75 C GLU A 8 -4.624 3.077 1.420 0.00 0.00 +0.234 C ATOM 76 O GLU A 8 -5.709 2.900 1.962 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 CA LYS A 9 -5.465 2.378 -0.835 0.00 0.00 +0.159 C BRANCH 77 80 ATOM 78 N LEU A 10 -3.802 2.482 -2.638 0.00 0.00 -0.302 N ATOM 79 H LEU A 10 -3.297 1.940 -1.947 0.00 0.00 +0.150 HD ATOM 80 C LYS A 9 -5.051 2.924 -2.218 0.00 0.00 +0.234 C ATOM 81 O LYS A 9 -5.715 3.743 -2.844 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 CA LEU A 10 -2.990 3.346 -3.492 0.00 0.00 +0.159 C BRANCH 82 85 ATOM 83 N LEU A 11 -1.522 5.311 -3.169 0.00 0.00 -0.302 N ATOM 84 H LEU A 11 -1.370 5.246 -4.175 0.00 0.00 +0.150 HD ATOM 85 C LEU A 10 -2.279 4.352 -2.541 0.00 0.00 +0.234 C ATOM 86 O LEU A 10 -2.369 4.290 -1.309 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 CA LEU A 11 -0.826 6.389 -2.460 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 C LEU A 11 0.685 6.314 -2.762 0.00 0.00 +0.234 C ATOM 89 N ARG A 12 1.166 5.010 -2.733 0.00 0.00 -0.301 N ATOM 90 H ARG A 12 0.424 4.321 -2.720 0.00 0.00 +0.150 HD ATOM 91 O LEU A 11 1.396 7.301 -2.896 0.00 0.00 -0.274 OA BRANCH 89 92 ATOM 92 CA ARG A 12 2.347 4.590 -3.497 0.00 0.00 +0.182 C BRANCH 92 93 ATOM 93 C ARG A 12 1.849 4.317 -4.928 0.00 0.00 +0.325 C ATOM 94 O ARG A 12 0.846 4.824 -5.420 0.00 0.00 -0.249 OA BRANCH 93 95 ATOM 95 OXT ARG A 12 2.572 3.395 -5.602 0.00 0.00 -0.479 OA ATOM 96 HXT ARG A 12 3.300 2.984 -5.103 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 BRANCH 92 97 ATOM 97 CB ARG A 12 3.535 5.554 -3.440 0.00 0.00 +0.035 C BRANCH 97 98 ATOM 98 CG ARG A 12 4.891 4.964 -3.849 0.00 0.00 +0.026 C BRANCH 98 99 ATOM 99 CD ARG A 12 5.412 3.829 -2.966 0.00 0.00 +0.145 C BRANCH 99 100 ATOM 100 NE ARG A 12 5.505 4.225 -1.559 0.00 0.00 -0.253 NA ATOM 101 CZ ARG A 12 6.564 4.840 -1.183 0.00 0.00 +0.188 C BRANCH 101 102 ATOM 102 NH1 ARG A 12 7.640 5.229 -1.897 0.00 0.00 -0.370 N ATOM 103 HH11 ARG A 12 8.145 6.018 -1.501 0.00 0.00 +0.159 HD ATOM 104 HH12 ARG A 12 7.526 5.301 -2.899 0.00 0.00 +0.159 HD ENDBRANCH 101 102 BRANCH 101 105 ATOM 105 NH2 ARG A 12 6.744 5.202 0.108 0.00 0.00 -0.370 N ATOM 106 HH21 ARG A 12 6.086 4.766 0.745 0.00 0.00 +0.159 HD ATOM 107 HH22 ARG A 12 7.690 5.067 0.449 0.00 0.00 +0.159 HD ENDBRANCH 101 105 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 92 97 ENDBRANCH 89 92 ENDBRANCH 87 88 BRANCH 87 108 ATOM 108 CB LEU A 11 -1.456 7.769 -2.689 0.00 0.00 +0.034 C BRANCH 108 110 ATOM 109 CD1 LEU A 11 -1.827 9.858 -4.023 0.00 0.00 +0.007 C ATOM 110 CG LEU A 11 -1.366 8.396 -4.101 0.00 0.00 -0.015 C ATOM 111 CD2 LEU A 11 -2.201 7.668 -5.154 0.00 0.00 +0.007 C ENDBRANCH 108 110 ENDBRANCH 87 108 ENDBRANCH 83 87 ENDBRANCH 82 85 BRANCH 82 112 ATOM 112 CB LEU A 10 -1.976 2.511 -4.300 0.00 0.00 +0.034 C BRANCH 112 113 ATOM 113 CG LEU A 10 -2.263 2.525 -5.814 0.00 0.00 -0.015 C ATOM 114 CD2 LEU A 10 -3.573 1.810 -6.155 0.00 0.00 +0.007 C ATOM 115 CD1 LEU A 10 -1.110 1.868 -6.577 0.00 0.00 +0.007 C ENDBRANCH 112 113 ENDBRANCH 82 112 ENDBRANCH 78 82 ENDBRANCH 77 80 BRANCH 77 116 ATOM 116 CB LYS A 9 -5.603 0.848 -0.867 0.00 0.00 +0.032 C BRANCH 116 117 ATOM 117 CG LYS A 9 -6.143 0.259 0.437 0.00 0.00 +0.003 C BRANCH 117 118 ATOM 118 CD LYS A 9 -6.416 -1.237 0.308 0.00 0.00 +0.015 C BRANCH 118 119 ATOM 119 CE LYS A 9 -6.888 -1.826 1.637 0.00 0.00 +0.077 C BRANCH 119 120 ATOM 120 NZ LYS A 9 -7.022 -3.275 1.530 0.00 0.00 -0.330 NA ATOM 121 HZ1 LYS A 9 -7.384 -3.631 2.414 0.00 0.00 +0.118 HD ATOM 122 HZ2 LYS A 9 -6.091 -3.677 1.441 0.00 0.00 +0.118 HD ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 77 116 ENDBRANCH 73 77 ENDBRANCH 72 75 BRANCH 72 123 ATOM 123 CB GLU A 8 -3.414 3.526 3.650 0.00 0.00 +0.043 C BRANCH 123 124 ATOM 124 CG GLU A 8 -4.416 4.411 4.390 0.00 0.00 +0.123 C BRANCH 124 125 ATOM 125 CD GLU A 8 -3.997 4.576 5.824 0.00 0.00 +0.305 C ATOM 126 OE1 GLU A 8 -4.448 3.989 6.791 0.00 0.00 -0.251 OA BRANCH 125 127 ATOM 127 OE2 GLU A 8 -2.991 5.459 5.956 0.00 0.00 -0.481 OA ATOM 128 HE2 GLU A 8 -2.769 5.438 6.909 0.00 0.00 +0.295 HD ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 72 123 ENDBRANCH 68 72 ENDBRANCH 1 70 BRANCH 1 129 ATOM 129 CB PHE A 7 -0.316 1.980 -0.524 0.00 0.00 +0.067 C BRANCH 129 130 ATOM 130 CG PHE A 7 0.751 1.186 -1.238 0.00 0.00 -0.045 A ATOM 131 CD2 PHE A 7 0.399 0.098 -2.047 0.00 0.00 +0.004 A ATOM 132 CE2 PHE A 7 1.380 -0.634 -2.717 0.00 0.00 +0.000 A ATOM 133 CZ PHE A 7 2.722 -0.282 -2.592 0.00 0.00 +0.000 A ATOM 134 CE1 PHE A 7 3.085 0.797 -1.791 0.00 0.00 +0.000 A ATOM 135 CD1 PHE A 7 2.103 1.537 -1.131 0.00 0.00 +0.004 A ENDBRANCH 129 130 ENDBRANCH 1 129 TORSDOF 55