REMARK Name = BDB061758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PHE A 6 -2.217 2.761 -0.618 0.00 0.00 -0.302 N ATOM 2 H PHE A 6 -2.219 1.736 -0.627 0.00 0.00 +0.150 HD ATOM 3 C ASP A 5 -3.203 3.331 -1.386 0.00 0.00 +0.234 C ATOM 4 O ASP A 5 -3.593 4.481 -1.199 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 CA ASP A 5 -3.882 2.401 -2.422 0.00 0.00 +0.169 C BRANCH 5 6 ATOM 6 N ASP A 5 -2.946 1.554 -3.198 0.00 0.00 -0.302 N ATOM 7 H ASP A 5 -3.098 1.595 -4.194 0.00 0.00 +0.150 HD ATOM 8 C PHE A 4 -2.329 0.432 -2.690 0.00 0.00 +0.234 C ATOM 9 O PHE A 4 -2.337 0.214 -1.475 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 CA PHE A 4 -1.501 -0.461 -3.666 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N PHE A 4 -1.531 -1.835 -3.158 0.00 0.00 -0.302 N ATOM 12 H PHE A 4 -0.677 -2.377 -3.229 0.00 0.00 +0.150 HD ATOM 13 C GLU A 3 -2.728 -2.538 -3.118 0.00 0.00 +0.234 C ATOM 14 O GLU A 3 -3.765 -2.069 -3.580 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 CA GLU A 3 -2.598 -3.971 -2.544 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 N GLU A 3 -1.715 -3.922 -1.372 0.00 0.00 -0.302 N ATOM 17 H GLU A 3 -0.888 -3.332 -1.435 0.00 0.00 +0.150 HD ATOM 18 C ASN A 2 -1.667 -4.803 -0.313 0.00 0.00 +0.234 C ATOM 19 O ASN A 2 -2.563 -5.606 -0.075 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 CA ASN A 2 -0.513 -4.515 0.677 0.00 0.00 +0.168 C BRANCH 20 21 ATOM 21 N ASN A 2 0.647 -4.085 -0.119 0.00 0.00 -0.302 N ATOM 22 H ASN A 2 1.146 -3.219 0.098 0.00 0.00 +0.150 HD ATOM 23 C GLN A 1 1.441 -5.023 -0.747 0.00 0.00 +0.230 C ATOM 24 O GLN A 1 1.154 -6.217 -0.808 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 CA GLN A 1 2.720 -4.438 -1.392 0.00 0.00 +0.138 C BRANCH 25 26 ATOM 26 N GLN A 1 2.796 -2.974 -1.159 0.00 0.00 -0.320 NA ATOM 27 H1 GLN A 1 2.577 -2.502 -2.038 0.00 0.00 +0.119 HD ATOM 28 H2 GLN A 1 3.789 -2.725 -1.016 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 CB GLN A 1 3.967 -5.227 -0.950 0.00 0.00 +0.037 C BRANCH 29 30 ATOM 30 CG GLN A 1 4.376 -5.039 0.514 0.00 0.00 +0.097 C BRANCH 30 31 ATOM 31 CD GLN A 1 5.190 -3.782 0.741 0.00 0.00 +0.211 C ATOM 32 OE1 GLN A 1 5.418 -2.944 -0.127 0.00 0.00 -0.276 OA ATOM 33 NE2 GLN A 1 5.649 -3.637 2.013 0.00 0.00 -0.329 N ATOM 34 HE21 GLN A 1 5.203 -4.112 2.783 0.00 0.00 +0.145 HD ATOM 35 HE22 GLN A 1 6.049 -2.731 2.255 0.00 0.00 +0.145 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 36 ATOM 36 CB ASN A 2 -0.945 -3.416 1.641 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 CG ASN A 2 -1.949 -3.988 2.609 0.00 0.00 +0.213 C ATOM 38 OD1 ASN A 2 -1.645 -4.790 3.485 0.00 0.00 -0.276 OA ATOM 39 ND2 ASN A 2 -3.245 -3.614 2.403 0.00 0.00 -0.329 N ATOM 40 HD21 ASN A 2 -3.463 -2.725 1.965 0.00 0.00 +0.145 HD ATOM 41 HD22 ASN A 2 -3.912 -3.950 3.090 0.00 0.00 +0.145 HD ENDBRANCH 36 37 ENDBRANCH 20 36 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 42 ATOM 42 CB GLU A 3 -3.968 -4.631 -2.346 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 CG GLU A 3 -4.819 -3.993 -1.243 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 CD GLU A 3 -5.755 -4.995 -0.615 0.00 0.00 +0.305 C ATOM 45 OE1 GLU A 3 -6.965 -5.006 -0.804 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 OE2 GLU A 3 -5.137 -5.888 0.190 0.00 0.00 -0.481 OA ATOM 47 HE2 GLU A 3 -4.146 -5.820 0.185 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 15 42 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 48 ATOM 48 CB PHE A 4 -1.821 -0.395 -5.172 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 CG PHE A 4 -0.774 0.417 -5.905 0.00 0.00 -0.045 A ATOM 50 CD2 PHE A 4 0.460 -0.177 -6.225 0.00 0.00 +0.004 A ATOM 51 CE2 PHE A 4 1.464 0.564 -6.846 0.00 0.00 +0.000 A ATOM 52 CZ PHE A 4 1.249 1.904 -7.146 0.00 0.00 +0.000 A ATOM 53 CE1 PHE A 4 0.031 2.503 -6.837 0.00 0.00 +0.000 A ATOM 54 CD1 PHE A 4 -0.984 1.764 -6.224 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 10 48 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 55 ATOM 55 CB ASP A 5 -4.983 1.597 -1.731 0.00 0.00 +0.152 C BRANCH 55 56 ATOM 56 CG ASP A 5 -6.061 2.537 -1.287 0.00 0.00 +0.307 C ATOM 57 OD1 ASP A 5 -6.806 3.170 -2.016 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 OD2 ASP A 5 -6.090 2.692 0.049 0.00 0.00 -0.481 OA ATOM 59 HD2 ASP A 5 -6.769 3.385 0.205 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 5 55 ENDBRANCH 3 5 BRANCH 1 60 ATOM 60 CA PHE A 6 -1.788 3.374 0.642 0.00 0.00 +0.163 C BRANCH 60 63 ATOM 61 N MET A 7 -0.069 4.923 -0.458 0.00 0.00 -0.302 N ATOM 62 H MET A 7 0.485 5.747 -0.240 0.00 0.00 +0.150 HD ATOM 63 C PHE A 6 -0.963 4.677 0.540 0.00 0.00 +0.234 C ATOM 64 O PHE A 6 -0.992 5.498 1.463 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 CA MET A 7 0.486 4.036 -1.467 0.00 0.00 +0.160 C BRANCH 65 66 ATOM 66 C MET A 7 1.891 3.589 -1.013 0.00 0.00 +0.234 C ATOM 67 N THR A 8 2.368 2.472 -1.671 0.00 0.00 -0.300 N ATOM 68 H THR A 8 1.660 1.897 -2.108 0.00 0.00 +0.150 HD ATOM 69 O MET A 7 2.543 4.168 -0.146 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 CA THR A 8 3.494 1.686 -1.148 0.00 0.00 +0.187 C BRANCH 70 71 ATOM 71 C THR A 8 2.919 0.859 0.038 0.00 0.00 +0.236 C ATOM 72 N ASP A 9 3.737 0.691 1.121 0.00 0.00 -0.302 N ATOM 73 H ASP A 9 4.476 1.391 1.200 0.00 0.00 +0.150 HD ATOM 74 O THR A 8 1.785 0.378 -0.031 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 CA ASP A 9 3.317 0.113 2.411 0.00 0.00 +0.169 C BRANCH 75 76 ATOM 76 C ASP A 9 4.629 0.015 3.229 0.00 0.00 +0.235 C ATOM 77 N PHE A 10 5.192 1.148 3.735 0.00 0.00 -0.301 N ATOM 78 H PHE A 10 6.085 1.001 4.200 0.00 0.00 +0.150 HD ATOM 79 O ASP A 9 5.249 -1.046 3.337 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 CA PHE A 10 4.607 2.497 3.891 0.00 0.00 +0.186 C BRANCH 80 81 ATOM 81 C PHE A 10 5.787 3.468 3.956 0.00 0.00 +0.326 C ATOM 82 O PHE A 10 6.870 3.217 4.467 0.00 0.00 -0.249 OA BRANCH 81 83 ATOM 83 OXT PHE A 10 5.517 4.688 3.456 0.00 0.00 -0.479 OA ATOM 84 HXT PHE A 10 6.350 5.194 3.569 0.00 0.00 +0.295 HD ENDBRANCH 81 83 ENDBRANCH 80 81 BRANCH 80 85 ATOM 85 CB PHE A 10 3.821 2.624 5.211 0.00 0.00 +0.069 C BRANCH 85 86 ATOM 86 CG PHE A 10 2.402 3.119 5.043 0.00 0.00 -0.045 A ATOM 87 CD2 PHE A 10 2.137 4.365 4.459 0.00 0.00 +0.004 A ATOM 88 CE2 PHE A 10 0.829 4.836 4.350 0.00 0.00 +0.000 A ATOM 89 CZ PHE A 10 -0.231 4.072 4.824 0.00 0.00 +0.000 A ATOM 90 CE1 PHE A 10 0.020 2.836 5.420 0.00 0.00 +0.000 A ATOM 91 CD1 PHE A 10 1.327 2.360 5.528 0.00 0.00 +0.004 A ENDBRANCH 85 86 ENDBRANCH 80 85 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 92 ATOM 92 CB ASP A 9 2.688 -1.276 2.279 0.00 0.00 +0.152 C BRANCH 92 93 ATOM 93 CG ASP A 9 2.349 -1.827 3.631 0.00 0.00 +0.307 C ATOM 94 OD1 ASP A 9 2.118 -1.174 4.638 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 OD2 ASP A 9 2.244 -3.171 3.634 0.00 0.00 -0.481 OA ATOM 96 HD2 ASP A 9 1.989 -3.402 4.552 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 75 92 ENDBRANCH 72 75 ENDBRANCH 70 71 BRANCH 70 97 ATOM 97 CB THR A 8 4.826 2.424 -0.878 0.00 0.00 +0.141 C ATOM 98 CG2 THR A 8 5.237 3.386 -1.981 0.00 0.00 +0.040 C BRANCH 97 99 ATOM 99 OG1 THR A 8 4.827 3.108 0.380 0.00 0.00 -0.390 OA ATOM 100 HG1 THR A 8 4.140 3.812 0.320 0.00 0.00 +0.210 HD ENDBRANCH 97 99 ENDBRANCH 70 97 ENDBRANCH 67 70 ENDBRANCH 65 66 BRANCH 65 101 ATOM 101 CB MET A 7 0.558 4.736 -2.833 0.00 0.00 +0.042 C BRANCH 101 102 ATOM 102 CG MET A 7 -0.829 5.170 -3.306 0.00 0.00 +0.071 C BRANCH 102 104 ATOM 103 CE MET A 7 -2.525 6.373 -5.082 0.00 0.00 +0.084 C ATOM 104 SD MET A 7 -0.779 5.894 -4.974 0.00 0.00 -0.164 S ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 65 101 ENDBRANCH 61 65 ENDBRANCH 60 63 BRANCH 60 105 ATOM 105 CB PHE A 6 -0.956 2.362 1.460 0.00 0.00 +0.067 C BRANCH 105 106 ATOM 106 CG PHE A 6 -1.716 1.306 2.244 0.00 0.00 -0.045 A ATOM 107 CD2 PHE A 6 -3.109 1.163 2.233 0.00 0.00 +0.004 A ATOM 108 CE2 PHE A 6 -3.737 0.218 3.053 0.00 0.00 +0.000 A ATOM 109 CZ PHE A 6 -2.984 -0.590 3.894 0.00 0.00 +0.000 A ATOM 110 CE1 PHE A 6 -1.594 -0.488 3.891 0.00 0.00 +0.000 A ATOM 111 CD1 PHE A 6 -0.969 0.452 3.072 0.00 0.00 +0.004 A ENDBRANCH 105 106 ENDBRANCH 60 105 ENDBRANCH 1 60 TORSDOF 47