REMARK Name = BDB046552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LEU A 7 -0.527 0.155 2.570 0.00 0.00 -0.302 N ATOM 2 H LEU A 7 -0.329 0.229 3.562 0.00 0.00 +0.150 HD ATOM 3 C ASN A 6 -1.790 -0.289 2.387 0.00 0.00 +0.234 C ATOM 4 O ASN A 6 -2.466 -0.368 3.429 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA LEU A 7 0.570 0.539 1.675 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N GLU A 8 2.436 -0.447 0.393 0.00 0.00 -0.302 N ATOM 7 H GLU A 8 2.791 0.503 0.320 0.00 0.00 +0.150 HD ATOM 8 C LEU A 7 1.366 -0.712 1.221 0.00 0.00 +0.234 C ATOM 9 O LEU A 7 1.022 -1.860 1.497 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA GLU A 8 3.400 -1.473 -0.009 0.00 0.00 +0.159 C BRANCH 10 13 ATOM 11 N LYS A 9 5.758 -1.517 -0.780 0.00 0.00 -0.302 N ATOM 12 H LYS A 9 5.612 -2.518 -0.708 0.00 0.00 +0.150 HD ATOM 13 C GLU A 8 4.757 -0.749 -0.231 0.00 0.00 +0.234 C ATOM 14 O GLU A 8 4.891 0.433 0.095 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA LYS A 9 7.177 -1.138 -0.809 0.00 0.00 +0.159 C BRANCH 15 18 ATOM 16 N LEU A 10 9.230 -1.667 0.443 0.00 0.00 -0.302 N ATOM 17 H LEU A 10 9.681 -1.050 -0.223 0.00 0.00 +0.150 HD ATOM 18 C LYS A 9 7.849 -1.582 0.516 0.00 0.00 +0.234 C ATOM 19 O LYS A 9 7.212 -1.889 1.517 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 CA LEU A 10 10.056 -2.080 1.599 0.00 0.00 +0.159 C BRANCH 20 23 ATOM 21 N LEU A 11 11.820 -2.312 -0.082 0.00 0.00 -0.302 N ATOM 22 H LEU A 11 11.047 -2.590 -0.678 0.00 0.00 +0.150 HD ATOM 23 C LEU A 10 11.522 -1.839 1.182 0.00 0.00 +0.234 C ATOM 24 O LEU A 10 12.365 -1.359 1.927 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 CA LEU A 11 13.127 -2.105 -0.704 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LEU A 11 13.080 -0.663 -1.260 0.00 0.00 +0.234 C ATOM 27 N ARG A 12 13.718 0.263 -0.467 0.00 0.00 -0.301 N ATOM 28 H ARG A 12 14.305 -0.076 0.289 0.00 0.00 +0.150 HD ATOM 29 O LEU A 11 12.419 -0.351 -2.250 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 CA ARG A 12 13.828 1.673 -0.841 0.00 0.00 +0.182 C BRANCH 30 31 ATOM 31 C ARG A 12 14.978 1.813 -1.841 0.00 0.00 +0.325 C ATOM 32 O ARG A 12 16.043 1.219 -1.809 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 OXT ARG A 12 14.736 2.740 -2.792 0.00 0.00 -0.479 OA ATOM 34 HXT ARG A 12 15.548 2.737 -3.347 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 CB ARG A 12 14.112 2.511 0.412 0.00 0.00 +0.035 C BRANCH 35 36 ATOM 36 CG ARG A 12 14.050 4.022 0.173 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 CD ARG A 12 14.378 4.790 1.457 0.00 0.00 +0.115 C BRANCH 37 38 ATOM 38 NE ARG A 12 14.348 6.223 1.205 0.00 0.00 -0.356 N ATOM 39 HE ARG A 12 13.573 6.499 0.614 0.00 0.00 +0.162 HD BRANCH 38 40 ATOM 40 CZ ARG A 12 14.643 7.144 2.152 0.00 0.00 +0.188 C ATOM 41 NH1 ARG A 12 14.143 8.325 2.188 0.00 0.00 -0.269 NA ATOM 42 HH1 ARG A 12 13.506 8.454 1.401 0.00 0.00 +0.190 HD BRANCH 40 43 ATOM 43 NH2 ARG A 12 15.531 6.775 3.094 0.00 0.00 -0.370 N ATOM 44 HH21 ARG A 12 16.369 6.368 2.698 0.00 0.00 +0.159 HD ATOM 45 HH22 ARG A 12 15.773 7.586 3.655 0.00 0.00 +0.159 HD ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 27 30 ENDBRANCH 25 26 BRANCH 25 46 ATOM 46 CB LEU A 11 13.329 -3.159 -1.804 0.00 0.00 +0.034 C BRANCH 46 48 ATOM 47 CD1 LEU A 11 14.880 -4.662 -3.084 0.00 0.00 +0.007 C ATOM 48 CG LEU A 11 14.803 -3.483 -2.109 0.00 0.00 -0.015 C ATOM 49 CD2 LEU A 11 15.563 -2.290 -2.685 0.00 0.00 +0.007 C ENDBRANCH 46 48 ENDBRANCH 25 46 ENDBRANCH 21 25 ENDBRANCH 20 23 BRANCH 20 50 ATOM 50 CB LEU A 10 9.818 -3.564 1.947 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 CG LEU A 10 10.469 -4.121 3.231 0.00 0.00 -0.015 C ATOM 52 CD2 LEU A 10 10.276 -3.213 4.445 0.00 0.00 +0.007 C ATOM 53 CD1 LEU A 10 11.941 -4.489 3.056 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 20 50 ENDBRANCH 16 20 ENDBRANCH 15 18 BRANCH 15 54 ATOM 54 CB LYS A 9 7.508 0.321 -1.162 0.00 0.00 +0.032 C BRANCH 54 55 ATOM 55 CG LYS A 9 7.011 0.775 -2.540 0.00 0.00 +0.003 C BRANCH 55 56 ATOM 56 CD LYS A 9 7.593 0.009 -3.736 0.00 0.00 +0.015 C BRANCH 56 57 ATOM 57 CE LYS A 9 9.123 -0.050 -3.822 0.00 0.00 +0.077 C BRANCH 57 58 ATOM 58 NZ LYS A 9 9.723 1.276 -3.914 0.00 0.00 -0.330 NA ATOM 59 HZ1 LYS A 9 9.547 1.806 -3.066 0.00 0.00 +0.118 HD ATOM 60 HZ2 LYS A 9 10.742 1.170 -3.959 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 15 54 ENDBRANCH 11 15 ENDBRANCH 10 13 BRANCH 10 61 ATOM 61 CB GLU A 8 2.907 -2.266 -1.221 0.00 0.00 +0.043 C BRANCH 61 62 ATOM 62 CG GLU A 8 2.630 -1.401 -2.451 0.00 0.00 +0.123 C BRANCH 62 63 ATOM 63 CD GLU A 8 2.269 -2.271 -3.624 0.00 0.00 +0.305 C ATOM 64 OE1 GLU A 8 2.823 -3.307 -3.954 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 OE2 GLU A 8 1.246 -1.774 -4.343 0.00 0.00 -0.481 OA ATOM 66 HE2 GLU A 8 1.099 -2.420 -5.064 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 10 61 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 67 ATOM 67 CB LEU A 7 1.474 1.575 2.390 0.00 0.00 +0.034 C BRANCH 67 68 ATOM 68 CG LEU A 7 0.991 3.041 2.325 0.00 0.00 -0.015 C ATOM 69 CD2 LEU A 7 -0.368 3.263 2.989 0.00 0.00 +0.007 C ATOM 70 CD1 LEU A 7 0.983 3.591 0.897 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 5 67 ENDBRANCH 1 5 BRANCH 3 71 ATOM 71 CA ASN A 6 -2.426 -0.735 1.041 0.00 0.00 +0.168 C BRANCH 71 72 ATOM 72 N ASN A 6 -3.874 -0.604 1.319 0.00 0.00 -0.302 N ATOM 73 H ASN A 6 -4.096 -0.042 2.140 0.00 0.00 +0.150 HD ATOM 74 C ALA A 5 -4.822 -1.524 0.939 0.00 0.00 +0.234 C ATOM 75 O ALA A 5 -4.585 -2.461 0.177 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 CA ALA A 5 -6.213 -1.293 1.571 0.00 0.00 +0.156 C ATOM 77 CB ALA A 5 -6.220 -1.810 3.005 0.00 0.00 +0.038 C BRANCH 76 78 ATOM 78 N ALA A 5 -7.236 -1.962 0.772 0.00 0.00 -0.303 N ATOM 79 H ALA A 5 -6.943 -2.779 0.248 0.00 0.00 +0.149 HD ATOM 80 C TYR A 4 -8.542 -1.518 0.762 0.00 0.00 +0.234 C ATOM 81 O TYR A 4 -8.901 -0.555 1.445 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 CA TYR A 4 -9.533 -2.351 -0.092 0.00 0.00 +0.163 C BRANCH 82 83 ATOM 83 N TYR A 4 -10.880 -1.784 0.050 0.00 0.00 -0.302 N ATOM 84 H TYR A 4 -11.395 -2.069 0.876 0.00 0.00 +0.150 HD ATOM 85 C TRP A 3 -11.252 -0.594 -0.535 0.00 0.00 +0.234 C ATOM 86 O TRP A 3 -10.555 0.010 -1.350 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 CA TRP A 3 -12.605 -0.025 -0.068 0.00 0.00 +0.163 C BRANCH 87 88 ATOM 88 N TRP A 3 -12.739 1.282 -0.715 0.00 0.00 -0.302 N ATOM 89 H TRP A 3 -12.110 1.474 -1.488 0.00 0.00 +0.150 HD ATOM 90 C ASN A 2 -13.531 2.268 -0.173 0.00 0.00 +0.234 C ATOM 91 O ASN A 2 -14.242 2.062 0.810 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 CA ASN A 2 -13.430 3.643 -0.853 0.00 0.00 +0.168 C BRANCH 92 93 ATOM 93 N ASN A 2 -14.497 4.463 -0.315 0.00 0.00 -0.302 N ATOM 94 H ASN A 2 -15.075 4.085 0.441 0.00 0.00 +0.150 HD ATOM 95 C THR A 1 -14.826 5.718 -0.745 0.00 0.00 +0.233 C ATOM 96 O THR A 1 -14.324 6.248 -1.730 0.00 0.00 -0.274 OA BRANCH 95 97 ATOM 97 CA THR A 1 -15.836 6.435 0.170 0.00 0.00 +0.166 C BRANCH 97 98 ATOM 98 N THR A 1 -16.488 5.467 1.100 0.00 0.00 -0.318 NA ATOM 99 H1 THR A 1 -15.866 5.418 1.922 0.00 0.00 +0.119 HD ATOM 100 H2 THR A 1 -17.321 5.915 1.482 0.00 0.00 +0.119 HD ENDBRANCH 97 98 BRANCH 97 101 ATOM 101 CB THR A 1 -15.086 7.540 0.955 0.00 0.00 +0.137 C ATOM 102 CG2 THR A 1 -16.050 8.604 1.468 0.00 0.00 +0.040 C BRANCH 101 103 ATOM 103 OG1 THR A 1 -14.446 6.977 2.112 0.00 0.00 -0.390 OA ATOM 104 HG1 THR A 1 -13.654 6.470 1.810 0.00 0.00 +0.210 HD ENDBRANCH 101 103 ENDBRANCH 97 101 ENDBRANCH 95 97 ENDBRANCH 92 93 BRANCH 92 105 ATOM 105 CB ASN A 2 -12.042 4.256 -0.639 0.00 0.00 +0.127 C BRANCH 105 106 ATOM 106 CG ASN A 2 -11.765 4.483 0.831 0.00 0.00 +0.213 C ATOM 107 OD1 ASN A 2 -12.224 5.433 1.460 0.00 0.00 -0.276 OA ATOM 108 ND2 ASN A 2 -10.992 3.540 1.435 0.00 0.00 -0.329 N ATOM 109 HD21 ASN A 2 -10.708 2.672 0.996 0.00 0.00 +0.145 HD ATOM 110 HD22 ASN A 2 -10.843 3.627 2.433 0.00 0.00 +0.145 HD ENDBRANCH 105 106 ENDBRANCH 92 105 ENDBRANCH 90 92 ENDBRANCH 87 88 BRANCH 87 111 ATOM 111 CB TRP A 3 -13.785 -0.951 -0.401 0.00 0.00 +0.069 C BRANCH 111 112 ATOM 112 CG TRP A 3 -14.141 -1.857 0.740 0.00 0.00 -0.020 A ATOM 113 CD2 TRP A 3 -13.911 -3.265 0.844 0.00 0.00 +0.003 A ATOM 114 CE2 TRP A 3 -14.368 -3.673 2.099 0.00 0.00 +0.047 A ATOM 115 CZ2 TRP A 3 -14.272 -4.995 2.548 0.00 0.00 +0.026 A ATOM 116 CH2 TRP A 3 -13.692 -5.931 1.687 0.00 0.00 +0.002 A ATOM 117 CZ3 TRP A 3 -13.236 -5.559 0.424 0.00 0.00 +0.001 A ATOM 118 NE1 TRP A 3 -14.898 -2.565 2.717 0.00 0.00 -0.360 N ATOM 119 HE1 TRP A 3 -15.325 -2.568 3.633 0.00 0.00 +0.165 HD ATOM 120 CE3 TRP A 3 -13.341 -4.232 -0.008 0.00 0.00 +0.010 A ATOM 121 CD1 TRP A 3 -14.764 -1.468 1.912 0.00 0.00 +0.087 A ENDBRANCH 111 112 ENDBRANCH 87 111 ENDBRANCH 85 87 ENDBRANCH 82 83 BRANCH 82 122 ATOM 122 CB TYR A 4 -9.059 -2.548 -1.545 0.00 0.00 +0.067 C BRANCH 122 123 ATOM 123 CG TYR A 4 -10.004 -3.384 -2.381 0.00 0.00 -0.045 A ATOM 124 CD2 TYR A 4 -10.836 -2.773 -3.332 0.00 0.00 +0.007 A ATOM 125 CE2 TYR A 4 -11.717 -3.540 -4.095 0.00 0.00 +0.045 A ATOM 126 CZ TYR A 4 -11.767 -4.918 -3.914 0.00 0.00 +0.117 A ATOM 127 CE1 TYR A 4 -10.949 -5.545 -2.979 0.00 0.00 +0.045 A ATOM 128 CD1 TYR A 4 -10.069 -4.776 -2.210 0.00 0.00 +0.007 A BRANCH 126 129 ATOM 129 OH TYR A 4 -12.642 -5.629 -4.681 0.00 0.00 -0.507 OA ATOM 130 HH TYR A 4 -12.488 -6.576 -4.529 0.00 0.00 +0.292 HD ENDBRANCH 126 129 ENDBRANCH 122 123 ENDBRANCH 82 122 ENDBRANCH 80 82 ENDBRANCH 76 78 ENDBRANCH 74 76 ENDBRANCH 71 72 BRANCH 71 131 ATOM 131 CB ASN A 6 -2.021 0.069 -0.181 0.00 0.00 +0.127 C BRANCH 131 132 ATOM 132 CG ASN A 6 -2.807 -0.153 -1.452 0.00 0.00 +0.213 C ATOM 133 OD1 ASN A 6 -3.121 0.772 -2.197 0.00 0.00 -0.276 OA ATOM 134 ND2 ASN A 6 -3.037 -1.439 -1.832 0.00 0.00 -0.329 N ATOM 135 HD21 ASN A 6 -3.627 -1.517 -2.654 0.00 0.00 +0.145 HD ATOM 136 HD22 ASN A 6 -3.295 -2.113 -1.111 0.00 0.00 +0.145 HD ENDBRANCH 131 132 ENDBRANCH 71 131 ENDBRANCH 3 71 TORSDOF 57