REMARK Name = BDB046075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C GLU A 3 -1.002 1.506 -2.575 0.00 0.00 +0.234 C ATOM 2 N THR A 4 -0.041 2.399 -3.014 0.00 0.00 -0.300 N ATOM 3 H THR A 4 -0.342 3.360 -3.144 0.00 0.00 +0.150 HD ATOM 4 O GLU A 3 -0.708 0.461 -1.998 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA GLU A 3 -2.459 1.897 -2.935 0.00 0.00 +0.159 C BRANCH 5 7 ATOM 6 C GLU A 2 -3.878 0.281 -1.642 0.00 0.00 +0.234 C ATOM 7 N GLU A 3 -3.319 0.718 -2.823 0.00 0.00 -0.302 N ATOM 8 H GLU A 3 -3.106 -0.017 -3.487 0.00 0.00 +0.150 HD ATOM 9 O GLU A 2 -3.795 0.935 -0.601 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA GLU A 2 -4.612 -1.093 -1.699 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C ASP A 1 -5.018 -1.567 0.697 0.00 0.00 +0.234 C ATOM 12 N GLU A 2 -5.490 -1.152 -0.529 0.00 0.00 -0.302 N ATOM 13 H GLU A 2 -6.231 -0.453 -0.495 0.00 0.00 +0.150 HD ATOM 14 O ASP A 1 -3.957 -2.174 0.842 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA ASP A 1 -5.898 -1.148 1.897 0.00 0.00 +0.169 C BRANCH 15 18 ATOM 16 C UNK A 0 -5.977 -4.262 4.053 0.00 0.00 +0.109 C ATOM 17 C UNK A 0 -6.504 -3.194 3.134 0.00 0.00 +0.211 C ATOM 18 N ASP A 1 -5.643 -2.134 2.954 0.00 0.00 -0.304 N ATOM 19 H ASP A 1 -4.660 -2.336 3.106 0.00 0.00 +0.149 HD ATOM 20 O UNK A 0 -7.606 -3.272 2.604 0.00 0.00 -0.276 OA ENDBRANCH 15 18 BRANCH 15 21 ATOM 21 CB ASP A 1 -5.500 0.249 2.370 0.00 0.00 +0.152 C BRANCH 21 22 ATOM 22 CG ASP A 1 -5.887 1.373 1.446 0.00 0.00 +0.307 C ATOM 23 OD1 ASP A 1 -5.436 2.511 1.504 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 OD2 ASP A 1 -6.796 1.050 0.504 0.00 0.00 -0.481 OA ATOM 25 HD2 ASP A 1 -6.855 1.851 -0.077 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 26 ATOM 26 CB GLU A 2 -5.453 -1.270 -2.974 0.00 0.00 +0.043 C BRANCH 26 27 ATOM 27 CG GLU A 2 -6.155 -2.631 -3.059 0.00 0.00 +0.123 C BRANCH 27 28 ATOM 28 CD GLU A 2 -5.228 -3.814 -3.141 0.00 0.00 +0.305 C ATOM 29 OE1 GLU A 2 -5.525 -4.970 -2.888 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 OE2 GLU A 2 -3.998 -3.524 -3.609 0.00 0.00 -0.481 OA ATOM 31 HE2 GLU A 2 -3.549 -4.397 -3.600 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 10 26 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 32 ATOM 32 CB GLU A 3 -2.921 3.167 -2.189 0.00 0.00 +0.043 C BRANCH 32 33 ATOM 33 CG GLU A 3 -4.226 3.764 -2.706 0.00 0.00 +0.123 C BRANCH 33 34 ATOM 34 CD GLU A 3 -5.468 2.951 -2.440 0.00 0.00 +0.305 C ATOM 35 OE1 GLU A 3 -6.095 2.363 -3.308 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 OE2 GLU A 3 -5.867 2.935 -1.150 0.00 0.00 -0.481 OA ATOM 37 HE2 GLU A 3 -5.193 3.278 -0.511 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 ENDBRANCH 1 5 BRANCH 2 38 ATOM 38 CA THR A 4 1.329 2.306 -2.494 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C THR A 4 1.420 3.285 -1.302 0.00 0.00 +0.236 C ATOM 40 N GLY A 5 2.574 3.196 -0.563 0.00 0.00 -0.305 N ATOM 41 H GLY A 5 3.286 2.508 -0.811 0.00 0.00 +0.149 HD ATOM 42 O THR A 4 0.511 4.068 -1.019 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 CA GLY A 5 2.824 4.017 0.619 0.00 0.00 +0.200 C BRANCH 43 44 ATOM 44 C GLY A 5 3.347 3.112 1.734 0.00 0.00 +0.231 C ATOM 45 N GLU A 6 2.764 1.854 1.746 0.00 0.00 -0.303 N ATOM 46 H GLU A 6 2.180 1.679 0.934 0.00 0.00 +0.149 HD ATOM 47 O GLY A 5 4.171 3.479 2.565 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 CA GLU A 6 3.583 0.725 2.166 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C GLU A 6 4.377 0.302 0.903 0.00 0.00 +0.234 C ATOM 50 N PHE A 7 5.468 -0.494 1.149 0.00 0.00 -0.301 N ATOM 51 H PHE A 7 5.547 -0.923 2.067 0.00 0.00 +0.150 HD ATOM 52 O GLU A 6 4.043 0.661 -0.230 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 CA PHE A 7 6.192 -1.178 0.072 0.00 0.00 +0.186 C BRANCH 53 54 ATOM 54 C PHE A 7 5.711 -2.629 0.005 0.00 0.00 +0.326 C ATOM 55 O PHE A 7 4.868 -3.147 0.724 0.00 0.00 -0.249 OA BRANCH 54 56 ATOM 56 OXT PHE A 7 6.278 -3.338 -0.992 0.00 0.00 -0.479 OA ATOM 57 HXT PHE A 7 5.848 -4.219 -0.934 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 BRANCH 53 58 ATOM 58 CB PHE A 7 7.715 -1.074 0.238 0.00 0.00 +0.069 C BRANCH 58 59 ATOM 59 CG PHE A 7 8.238 -1.546 1.575 0.00 0.00 -0.045 A ATOM 60 CD2 PHE A 7 8.349 -0.650 2.649 0.00 0.00 +0.004 A ATOM 61 CE2 PHE A 7 8.803 -1.089 3.893 0.00 0.00 +0.000 A ATOM 62 CZ PHE A 7 9.154 -2.424 4.074 0.00 0.00 +0.000 A ATOM 63 CE1 PHE A 7 9.059 -3.320 3.010 0.00 0.00 +0.000 A ATOM 64 CD1 PHE A 7 8.602 -2.885 1.766 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 53 58 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 65 ATOM 65 CB GLU A 6 2.727 -0.437 2.666 0.00 0.00 +0.043 C BRANCH 65 66 ATOM 66 CG GLU A 6 1.850 -0.043 3.851 0.00 0.00 +0.123 C BRANCH 66 67 ATOM 67 CD GLU A 6 1.258 -1.271 4.492 0.00 0.00 +0.305 C ATOM 68 OE1 GLU A 6 1.760 -1.839 5.449 0.00 0.00 -0.251 OA BRANCH 67 69 ATOM 69 OE2 GLU A 6 0.144 -1.722 3.878 0.00 0.00 -0.481 OA ATOM 70 HE2 GLU A 6 -0.140 -1.192 3.108 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 48 65 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 71 ATOM 71 CB THR A 4 2.372 2.644 -3.574 0.00 0.00 +0.141 C ATOM 72 CG2 THR A 4 2.513 1.524 -4.602 0.00 0.00 +0.040 C BRANCH 71 73 ATOM 73 OG1 THR A 4 2.029 3.854 -4.257 0.00 0.00 -0.390 OA ATOM 74 HG1 THR A 4 1.310 3.650 -4.880 0.00 0.00 +0.210 HD ENDBRANCH 71 73 ENDBRANCH 38 71 ENDBRANCH 2 38 TORSDOF 34