REMARK Name = BDB046677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 4 -0.449 -1.170 0.407 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C PRO A 3 -2.535 -2.430 0.818 0.00 0.00 +0.234 C ATOM 3 N PHE A 4 -1.891 -1.231 0.640 0.00 0.00 -0.302 N ATOM 4 H PHE A 4 -2.276 -0.429 1.134 0.00 0.00 +0.150 HD ATOM 5 O PRO A 3 -2.027 -3.505 0.492 0.00 0.00 -0.274 OA BRANCH 2 8 ATOM 6 C ARG A 2 -4.519 0.077 1.349 0.00 0.00 +0.237 C ATOM 7 N PRO A 3 -4.412 -1.112 2.046 0.00 0.00 -0.288 N ATOM 8 CA PRO A 3 -3.989 -2.347 1.374 0.00 0.00 +0.162 C ATOM 9 CB PRO A 3 -4.125 -3.351 2.520 0.00 0.00 +0.033 C ATOM 10 CG PRO A 3 -3.581 -2.574 3.720 0.00 0.00 +0.021 C ATOM 11 CD PRO A 3 -3.876 -1.109 3.400 0.00 0.00 +0.109 C ATOM 12 O ARG A 2 -3.567 0.862 1.303 0.00 0.00 -0.274 OA BRANCH 6 13 ATOM 13 CA ARG A 2 -5.925 0.424 0.790 0.00 0.00 +0.159 C BRANCH 13 15 ATOM 14 C ALA A 1 -5.827 2.853 0.340 0.00 0.00 +0.230 C ATOM 15 N ARG A 2 -5.778 1.553 -0.127 0.00 0.00 -0.303 N ATOM 16 H ARG A 2 -5.222 1.434 -0.968 0.00 0.00 +0.149 HD ATOM 17 O ALA A 1 -6.279 3.149 1.442 0.00 0.00 -0.274 OA BRANCH 14 19 ATOM 18 CB ALA A 1 -5.696 5.289 -0.357 0.00 0.00 +0.033 C ATOM 19 CA ALA A 1 -5.215 3.871 -0.646 0.00 0.00 +0.135 C BRANCH 19 20 ATOM 20 N ALA A 1 -5.523 3.471 -2.041 0.00 0.00 -0.320 NA ATOM 21 H1 ALA A 1 -5.091 4.144 -2.672 0.00 0.00 +0.119 HD ATOM 22 H2 ALA A 1 -6.528 3.575 -2.194 0.00 0.00 +0.119 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 13 15 BRANCH 13 23 ATOM 23 CB ARG A 2 -6.639 -0.743 0.104 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 CG ARG A 2 -7.962 -0.382 -0.585 0.00 0.00 +0.023 C BRANCH 24 25 ATOM 25 CD ARG A 2 -8.922 0.431 0.284 0.00 0.00 +0.115 C BRANCH 25 26 ATOM 26 NE ARG A 2 -10.200 0.570 -0.389 0.00 0.00 -0.356 N ATOM 27 HE ARG A 2 -10.992 0.469 0.242 0.00 0.00 +0.162 HD BRANCH 26 28 ATOM 28 CZ ARG A 2 -10.456 1.464 -1.375 0.00 0.00 +0.188 C ATOM 29 NH1 ARG A 2 -9.643 2.254 -1.973 0.00 0.00 -0.269 NA ATOM 30 HH1 ARG A 2 -8.723 2.161 -1.544 0.00 0.00 +0.190 HD BRANCH 28 31 ATOM 31 NH2 ARG A 2 -11.759 1.461 -1.721 0.00 0.00 -0.370 N ATOM 32 HH21 ARG A 2 -11.882 2.008 -2.568 0.00 0.00 +0.159 HD ATOM 33 HH22 ARG A 2 -12.118 0.523 -1.838 0.00 0.00 +0.159 HD ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 6 13 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 34 ATOM 34 C PHE A 4 0.237 -1.272 1.790 0.00 0.00 +0.234 C ATOM 35 N ALA A 5 1.605 -1.467 1.759 0.00 0.00 -0.303 N ATOM 36 H ALA A 5 2.096 -1.251 0.892 0.00 0.00 +0.149 HD ATOM 37 O PHE A 4 -0.384 -1.197 2.848 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 CA ALA A 5 2.368 -1.477 3.010 0.00 0.00 +0.156 C ATOM 39 CB ALA A 5 2.308 -2.839 3.691 0.00 0.00 +0.038 C BRANCH 38 40 ATOM 40 C ALA A 5 3.809 -1.075 2.677 0.00 0.00 +0.234 C ATOM 41 N GLN A 6 4.442 -1.929 1.784 0.00 0.00 -0.302 N ATOM 42 H GLN A 6 3.816 -2.547 1.282 0.00 0.00 +0.150 HD ATOM 43 O ALA A 5 4.335 -0.059 3.126 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 CA GLN A 6 5.558 -1.397 1.010 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 C GLN A 6 4.941 -0.658 -0.200 0.00 0.00 +0.234 C ATOM 46 N LYS A 7 5.713 0.202 -0.926 0.00 0.00 -0.301 N ATOM 47 H LYS A 7 5.179 0.635 -1.677 0.00 0.00 +0.150 HD ATOM 48 O GLN A 6 3.790 -0.904 -0.585 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 CA LYS A 7 6.819 1.034 -0.419 0.00 0.00 +0.182 C BRANCH 49 50 ATOM 50 C LYS A 7 6.260 2.457 -0.308 0.00 0.00 +0.325 C ATOM 51 O LYS A 7 5.430 2.962 -1.051 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 OXT LYS A 7 6.792 3.166 0.706 0.00 0.00 -0.479 OA ATOM 53 HXT LYS A 7 6.321 4.027 0.672 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 BRANCH 49 54 ATOM 54 CB LYS A 7 8.011 0.983 -1.385 0.00 0.00 +0.034 C BRANCH 54 55 ATOM 55 CG LYS A 7 9.363 0.793 -0.678 0.00 0.00 +0.004 C BRANCH 55 56 ATOM 56 CD LYS A 7 9.831 1.952 0.210 0.00 0.00 +0.015 C BRANCH 56 57 ATOM 57 CE LYS A 7 10.001 3.300 -0.495 0.00 0.00 +0.077 C BRANCH 57 58 ATOM 58 NZ LYS A 7 10.945 3.215 -1.600 0.00 0.00 -0.330 NA ATOM 59 HZ1 LYS A 7 11.132 4.150 -1.963 0.00 0.00 +0.118 HD ATOM 60 HZ2 LYS A 7 11.840 2.874 -1.242 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 49 54 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 61 ATOM 61 CB GLN A 6 6.540 -2.486 0.574 0.00 0.00 +0.041 C BRANCH 61 62 ATOM 62 CG GLN A 6 5.941 -3.558 -0.341 0.00 0.00 +0.098 C BRANCH 62 63 ATOM 63 CD GLN A 6 6.948 -4.646 -0.650 0.00 0.00 +0.211 C ATOM 64 OE1 GLN A 6 8.083 -4.689 -0.190 0.00 0.00 -0.276 OA ATOM 65 NE2 GLN A 6 6.482 -5.619 -1.483 0.00 0.00 -0.329 N ATOM 66 HE21 GLN A 6 5.610 -5.542 -1.991 0.00 0.00 +0.145 HD ATOM 67 HE22 GLN A 6 7.129 -6.352 -1.748 0.00 0.00 +0.145 HD ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 44 61 ENDBRANCH 41 44 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 1 34 BRANCH 1 68 ATOM 68 CB PHE A 4 -0.052 0.140 -0.289 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 CG PHE A 4 -0.695 0.302 -1.648 0.00 0.00 -0.045 A ATOM 70 CD2 PHE A 4 -0.207 -0.399 -2.759 0.00 0.00 +0.004 A ATOM 71 CE2 PHE A 4 -0.826 -0.269 -4.004 0.00 0.00 +0.000 A ATOM 72 CZ PHE A 4 -1.935 0.565 -4.152 0.00 0.00 +0.000 A ATOM 73 CE1 PHE A 4 -2.427 1.270 -3.053 0.00 0.00 +0.000 A ATOM 74 CD1 PHE A 4 -1.811 1.138 -1.808 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 30