REMARK Name = BDB046676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLN A 6 0.314 -0.172 -0.607 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C ALA A 5 2.615 -0.395 -1.494 0.00 0.00 +0.234 C ATOM 3 N GLN A 6 1.655 0.350 -0.856 0.00 0.00 -0.302 N ATOM 4 H GLN A 6 1.917 1.172 -0.314 0.00 0.00 +0.150 HD ATOM 5 O ALA A 5 2.368 -1.459 -2.061 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA ALA A 5 4.033 0.193 -1.447 0.00 0.00 +0.156 C ATOM 7 CB ALA A 5 4.319 0.996 -2.704 0.00 0.00 +0.038 C BRANCH 6 9 ATOM 8 C ILE A 4 5.929 -0.982 -0.364 0.00 0.00 +0.234 C ATOM 9 N ALA A 5 4.941 -0.940 -1.321 0.00 0.00 -0.303 N ATOM 10 H ALA A 5 4.680 -1.786 -1.817 0.00 0.00 +0.149 HD ATOM 11 O ILE A 4 6.213 -0.006 0.334 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 CA ILE A 4 6.625 -2.350 -0.201 0.00 0.00 +0.162 C BRANCH 12 13 ATOM 13 N ILE A 4 7.989 -2.078 0.236 0.00 0.00 -0.302 N ATOM 14 H ILE A 4 8.128 -1.274 0.854 0.00 0.00 +0.150 HD ATOM 15 C PRO A 3 9.040 -2.929 0.016 0.00 0.00 +0.234 C ATOM 16 O PRO A 3 8.881 -4.021 -0.530 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA PRO A 3 10.394 -2.488 0.636 0.00 0.00 +0.162 C ATOM 18 N PRO A 3 10.789 -1.093 0.359 0.00 0.00 -0.288 N ATOM 19 C VAL A 2 10.164 -0.020 0.959 0.00 0.00 +0.237 C ATOM 20 O VAL A 2 9.211 -0.191 1.728 0.00 0.00 -0.274 OA ATOM 21 CD PRO A 3 12.014 -1.050 -0.423 0.00 0.00 +0.109 C ATOM 22 CG PRO A 3 12.704 -2.355 -0.073 0.00 0.00 +0.021 C ATOM 23 CB PRO A 3 11.544 -3.330 0.053 0.00 0.00 +0.033 C BRANCH 19 24 ATOM 24 CA VAL A 2 10.675 1.405 0.654 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 N VAL A 2 9.519 2.299 0.671 0.00 0.00 -0.302 N ATOM 26 H VAL A 2 8.723 2.001 1.230 0.00 0.00 +0.150 HD ATOM 27 C ALA A 1 9.394 3.367 -0.183 0.00 0.00 +0.230 C ATOM 28 O ALA A 1 10.267 3.680 -0.992 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 CA ALA A 1 8.074 4.157 -0.045 0.00 0.00 +0.135 C ATOM 30 CB ALA A 1 6.916 3.384 -0.657 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 N ALA A 1 8.204 5.466 -0.721 0.00 0.00 -0.320 NA ATOM 32 H1 ALA A 1 8.533 5.278 -1.674 0.00 0.00 +0.119 HD ATOM 33 H2 ALA A 1 8.996 5.955 -0.298 0.00 0.00 +0.119 HD ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 CB VAL A 2 11.773 1.812 1.668 0.00 0.00 +0.012 C ATOM 35 CG2 VAL A 2 12.613 2.985 1.151 0.00 0.00 +0.009 C ATOM 36 CG1 VAL A 2 11.222 2.148 3.059 0.00 0.00 +0.009 C ENDBRANCH 24 34 ENDBRANCH 19 24 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 37 ATOM 37 CB ILE A 4 5.889 -3.287 0.793 0.00 0.00 +0.015 C ATOM 38 CG2 ILE A 4 5.678 -2.628 2.166 0.00 0.00 +0.010 C BRANCH 37 40 ATOM 39 CD1 ILE A 4 4.646 -4.670 -0.978 0.00 0.00 +0.004 C ATOM 40 CG1 ILE A 4 4.535 -3.824 0.283 0.00 0.00 +0.002 C ENDBRANCH 37 40 ENDBRANCH 12 37 ENDBRANCH 8 12 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 41 ATOM 41 C GLN A 6 -0.544 0.980 -0.054 0.00 0.00 +0.234 C ATOM 42 N LYS A 7 -1.903 0.930 -0.158 0.00 0.00 -0.302 N ATOM 43 H LYS A 7 -2.348 1.732 0.288 0.00 0.00 +0.150 HD ATOM 44 O GLN A 6 -0.022 1.915 0.562 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 CA LYS A 7 -2.695 0.348 -1.249 0.00 0.00 +0.159 C BRANCH 45 46 ATOM 46 C LYS A 7 -4.013 1.155 -1.342 0.00 0.00 +0.234 C ATOM 47 N SER A 8 -4.742 0.976 -2.501 0.00 0.00 -0.301 N ATOM 48 H SER A 8 -4.588 0.108 -3.006 0.00 0.00 +0.150 HD ATOM 49 O LYS A 7 -4.374 1.919 -0.444 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 CA SER A 8 -6.121 1.470 -2.557 0.00 0.00 +0.184 C BRANCH 50 51 ATOM 51 C SER A 8 -7.016 0.320 -2.064 0.00 0.00 +0.236 C ATOM 52 N GLU A 9 -8.158 0.717 -1.419 0.00 0.00 -0.302 N ATOM 53 H GLU A 9 -8.429 1.699 -1.427 0.00 0.00 +0.150 HD ATOM 54 O SER A 8 -6.712 -0.860 -2.241 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 CA GLU A 9 -9.133 -0.207 -0.846 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 C GLU A 9 -10.356 0.627 -0.416 0.00 0.00 +0.234 C ATOM 57 N LYS A 10 -11.486 -0.101 -0.133 0.00 0.00 -0.301 N ATOM 58 H LYS A 10 -11.397 -1.108 -0.042 0.00 0.00 +0.150 HD ATOM 59 O GLU A 9 -10.294 1.855 -0.340 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 CA LYS A 10 -12.610 0.482 0.608 0.00 0.00 +0.182 C BRANCH 60 61 ATOM 61 C LYS A 10 -13.086 -0.588 1.591 0.00 0.00 +0.325 C ATOM 62 O LYS A 10 -12.836 -1.786 1.519 0.00 0.00 -0.249 OA BRANCH 61 63 ATOM 63 OXT LYS A 10 -13.871 -0.107 2.574 0.00 0.00 -0.479 OA ATOM 64 HXT LYS A 10 -14.041 -0.883 3.149 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 BRANCH 60 65 ATOM 65 CB LYS A 10 -13.765 0.879 -0.317 0.00 0.00 +0.034 C BRANCH 65 66 ATOM 66 CG LYS A 10 -13.482 2.059 -1.252 0.00 0.00 +0.004 C BRANCH 66 67 ATOM 67 CD LYS A 10 -13.311 3.393 -0.514 0.00 0.00 +0.015 C BRANCH 67 68 ATOM 68 CE LYS A 10 -12.915 4.550 -1.435 0.00 0.00 +0.077 C BRANCH 68 69 ATOM 69 NZ LYS A 10 -13.970 4.898 -2.382 0.00 0.00 -0.330 NA ATOM 70 HZ1 LYS A 10 -13.636 5.649 -2.985 0.00 0.00 +0.118 HD ATOM 71 HZ2 LYS A 10 -14.152 4.107 -2.997 0.00 0.00 +0.118 HD ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 60 65 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 72 ATOM 72 CB GLU A 9 -8.555 -1.048 0.310 0.00 0.00 +0.043 C BRANCH 72 73 ATOM 73 CG GLU A 9 -7.885 -0.232 1.425 0.00 0.00 +0.123 C BRANCH 73 74 ATOM 74 CD GLU A 9 -8.851 0.274 2.471 0.00 0.00 +0.305 C ATOM 75 OE1 GLU A 9 -10.023 -0.051 2.565 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 OE2 GLU A 9 -8.264 1.120 3.348 0.00 0.00 -0.481 OA ATOM 77 HE2 GLU A 9 -7.322 1.289 3.151 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 55 72 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 78 ATOM 78 CB SER A 8 -6.542 1.871 -3.972 0.00 0.00 +0.187 C BRANCH 78 79 ATOM 79 OG SER A 8 -7.617 2.811 -3.935 0.00 0.00 -0.393 OA ATOM 80 H SER A 8 -7.261 3.666 -3.637 0.00 0.00 +0.209 HD ENDBRANCH 78 79 ENDBRANCH 50 78 ENDBRANCH 47 50 ENDBRANCH 45 46 BRANCH 45 81 ATOM 81 CB LYS A 7 -2.966 -1.154 -1.097 0.00 0.00 +0.032 C BRANCH 81 82 ATOM 82 CG LYS A 7 -3.631 -1.542 0.230 0.00 0.00 +0.003 C BRANCH 82 83 ATOM 83 CD LYS A 7 -3.676 -3.065 0.388 0.00 0.00 +0.015 C BRANCH 83 84 ATOM 84 CE LYS A 7 -4.219 -3.515 1.745 0.00 0.00 +0.077 C BRANCH 84 85 ATOM 85 NZ LYS A 7 -5.630 -3.177 1.901 0.00 0.00 -0.330 NA ATOM 86 HZ1 LYS A 7 -5.970 -3.589 2.771 0.00 0.00 +0.118 HD ATOM 87 HZ2 LYS A 7 -6.165 -3.625 1.157 0.00 0.00 +0.118 HD ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 45 81 ENDBRANCH 42 45 ENDBRANCH 1 41 BRANCH 1 88 ATOM 88 CB GLN A 6 0.327 -1.348 0.389 0.00 0.00 +0.041 C BRANCH 88 89 ATOM 89 CG GLN A 6 1.079 -1.056 1.692 0.00 0.00 +0.098 C BRANCH 89 90 ATOM 90 CD GLN A 6 1.028 -2.233 2.645 0.00 0.00 +0.211 C ATOM 91 OE1 GLN A 6 0.459 -3.292 2.414 0.00 0.00 -0.276 OA ATOM 92 NE2 GLN A 6 1.688 -2.027 3.820 0.00 0.00 -0.329 N ATOM 93 HE21 GLN A 6 1.648 -2.759 4.516 0.00 0.00 +0.145 HD ATOM 94 HE22 GLN A 6 2.058 -1.124 4.090 0.00 0.00 +0.145 HD ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 1 88 TORSDOF 42