REMARK Name = BDB063510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 6 -1.220 -1.818 0.270 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C ASN A 5 0.897 -0.589 0.010 0.00 0.00 +0.234 C ATOM 3 N TRP A 6 0.113 -1.440 0.756 0.00 0.00 -0.302 N ATOM 4 H TRP A 6 0.178 -1.337 1.764 0.00 0.00 +0.150 HD ATOM 5 O ASN A 5 0.675 -0.337 -1.175 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA ASN A 5 2.005 0.140 0.792 0.00 0.00 +0.168 C BRANCH 6 8 ATOM 7 C LEU A 4 4.202 -0.433 -0.183 0.00 0.00 +0.234 C ATOM 8 N ASN A 5 3.137 0.431 -0.078 0.00 0.00 -0.302 N ATOM 9 H ASN A 5 2.971 1.053 -0.857 0.00 0.00 +0.150 HD ATOM 10 O LEU A 4 4.321 -1.442 0.506 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA LEU A 4 5.226 -0.048 -1.270 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 4 6.518 -0.579 -0.849 0.00 0.00 -0.302 N ATOM 13 H LEU A 4 6.534 -1.573 -0.675 0.00 0.00 +0.150 HD ATOM 14 C SER A 3 7.340 0.190 -0.054 0.00 0.00 +0.236 C ATOM 15 O SER A 3 7.117 1.374 0.181 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA SER A 3 8.540 -0.543 0.556 0.00 0.00 +0.184 C BRANCH 16 17 ATOM 17 N SER A 3 9.718 0.308 0.427 0.00 0.00 -0.301 N ATOM 18 H SER A 3 9.576 1.321 0.530 0.00 0.00 +0.150 HD ATOM 19 C ASN A 2 10.982 -0.192 0.584 0.00 0.00 +0.234 C ATOM 20 O ASN A 2 11.213 -1.400 0.689 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA ASN A 2 12.119 0.854 0.614 0.00 0.00 +0.168 C BRANCH 21 22 ATOM 22 N ASN A 2 13.357 0.094 0.837 0.00 0.00 -0.302 N ATOM 23 H ASN A 2 13.238 -0.898 1.022 0.00 0.00 +0.150 HD ATOM 24 C CYS A 1 14.542 0.702 1.170 0.00 0.00 +0.231 C ATOM 25 O CYS A 1 14.668 1.927 1.164 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 CA CYS A 1 15.680 -0.279 1.559 0.00 0.00 +0.147 C BRANCH 26 27 ATOM 27 N CYS A 1 15.653 -1.472 0.670 0.00 0.00 -0.319 NA ATOM 28 H1 CYS A 1 14.859 -2.070 0.911 0.00 0.00 +0.119 HD ATOM 29 H2 CYS A 1 15.521 -1.175 -0.303 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 CB CYS A 1 17.062 0.391 1.456 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 SG CYS A 1 17.397 1.560 2.816 0.00 0.00 -0.176 S ATOM 32 HG CYS A 1 16.381 2.396 2.537 0.00 0.00 +0.102 HD ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 CB ASN A 2 12.180 1.653 -0.690 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 CG ASN A 2 11.314 2.881 -0.575 0.00 0.00 +0.213 C ATOM 35 OD1 ASN A 2 10.350 2.965 0.175 0.00 0.00 -0.276 OA ATOM 36 ND2 ASN A 2 11.618 3.893 -1.441 0.00 0.00 -0.329 N ATOM 37 HD21 ASN A 2 12.584 4.019 -1.733 0.00 0.00 +0.145 HD ATOM 38 HD22 ASN A 2 11.119 4.752 -1.263 0.00 0.00 +0.145 HD ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 39 ATOM 39 CB SER A 3 8.202 -0.853 2.021 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 OG SER A 3 8.202 0.315 2.844 0.00 0.00 -0.393 OA ATOM 41 H SER A 3 7.702 1.017 2.378 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 16 39 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 42 ATOM 42 CB LEU A 4 4.766 -0.621 -2.614 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 43 CD1 LEU A 4 5.164 -0.981 -5.068 0.00 0.00 +0.007 C ATOM 44 CG LEU A 4 5.683 -0.293 -3.805 0.00 0.00 -0.015 C ATOM 45 CD2 LEU A 4 5.804 1.206 -4.053 0.00 0.00 +0.007 C ENDBRANCH 42 44 ENDBRANCH 11 42 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 46 ATOM 46 CB ASN A 5 1.424 1.393 1.449 0.00 0.00 +0.127 C BRANCH 46 47 ATOM 47 CG ASN A 5 1.275 2.605 0.551 0.00 0.00 +0.213 C ATOM 48 OD1 ASN A 5 1.650 3.723 0.894 0.00 0.00 -0.276 OA ATOM 49 ND2 ASN A 5 0.661 2.446 -0.652 0.00 0.00 -0.329 N ATOM 50 HD21 ASN A 5 0.403 1.550 -1.062 0.00 0.00 +0.145 HD ATOM 51 HD22 ASN A 5 0.570 3.266 -1.236 0.00 0.00 +0.145 HD ENDBRANCH 46 47 ENDBRANCH 6 46 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 52 ATOM 52 C TRP A 6 -2.167 -0.726 0.810 0.00 0.00 +0.234 C ATOM 53 N PHE A 7 -3.324 -0.536 0.098 0.00 0.00 -0.302 N ATOM 54 H PHE A 7 -3.630 -1.238 -0.572 0.00 0.00 +0.150 HD ATOM 55 O TRP A 6 -1.894 -0.066 1.814 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 CA PHE A 7 -4.322 0.442 0.526 0.00 0.00 +0.163 C BRANCH 56 57 ATOM 57 C PHE A 7 -5.708 -0.062 0.067 0.00 0.00 +0.234 C ATOM 58 N TRP A 8 -6.770 0.498 0.742 0.00 0.00 -0.302 N ATOM 59 H TRP A 8 -6.614 1.387 1.204 0.00 0.00 +0.150 HD ATOM 60 O PHE A 7 -5.845 -0.900 -0.821 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 CA TRP A 8 -8.157 0.137 0.443 0.00 0.00 +0.163 C BRANCH 61 62 ATOM 62 C TRP A 8 -8.672 0.977 -0.755 0.00 0.00 +0.234 C ATOM 63 N CYS A 9 -9.770 0.462 -1.420 0.00 0.00 -0.300 N ATOM 64 H CYS A 9 -10.359 -0.186 -0.906 0.00 0.00 +0.150 HD ATOM 65 O TRP A 8 -8.193 2.064 -1.091 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 CA CYS A 9 -10.451 1.277 -2.424 0.00 0.00 +0.191 C BRANCH 66 67 ATOM 67 C CYS A 9 -11.195 2.422 -1.716 0.00 0.00 +0.326 C ATOM 68 O CYS A 9 -12.303 2.348 -1.199 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 OXT CYS A 9 -10.414 3.535 -1.573 0.00 0.00 -0.479 OA ATOM 70 HXT CYS A 9 -9.453 3.332 -1.708 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 66 67 BRANCH 66 71 ATOM 71 CB CYS A 9 -11.377 0.473 -3.351 0.00 0.00 +0.099 C BRANCH 71 72 ATOM 72 SG CYS A 9 -12.477 -0.740 -2.547 0.00 0.00 -0.176 S ATOM 73 HG CYS A 9 -11.519 -1.594 -2.152 0.00 0.00 +0.102 HD ENDBRANCH 71 72 ENDBRANCH 66 71 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 74 ATOM 74 CB TRP A 8 -9.017 0.366 1.701 0.00 0.00 +0.069 C BRANCH 74 75 ATOM 75 CG TRP A 8 -10.439 -0.074 1.558 0.00 0.00 -0.020 A ATOM 76 CD2 TRP A 8 -10.924 -1.413 1.405 0.00 0.00 +0.003 A ATOM 77 CE2 TRP A 8 -12.301 -1.334 1.204 0.00 0.00 +0.047 A ATOM 78 CZ2 TRP A 8 -13.095 -2.462 0.963 0.00 0.00 +0.026 A ATOM 79 CH2 TRP A 8 -12.461 -3.708 0.931 0.00 0.00 +0.002 A ATOM 80 CZ3 TRP A 8 -11.088 -3.824 1.146 0.00 0.00 +0.001 A ATOM 81 NE1 TRP A 8 -12.652 -0.004 1.268 0.00 0.00 -0.360 N ATOM 82 HE1 TRP A 8 -13.580 0.362 1.120 0.00 0.00 +0.165 HD ATOM 83 CE3 TRP A 8 -10.310 -2.685 1.384 0.00 0.00 +0.010 A ATOM 84 CD1 TRP A 8 -11.538 0.760 1.498 0.00 0.00 +0.087 A ENDBRANCH 74 75 ENDBRANCH 61 74 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 85 ATOM 85 CB PHE A 7 -3.998 1.833 -0.048 0.00 0.00 +0.067 C BRANCH 85 86 ATOM 86 CG PHE A 7 -4.529 2.971 0.793 0.00 0.00 -0.045 A ATOM 87 CD2 PHE A 7 -5.615 3.743 0.360 0.00 0.00 +0.004 A ATOM 88 CE2 PHE A 7 -6.116 4.773 1.157 0.00 0.00 +0.000 A ATOM 89 CZ PHE A 7 -5.528 5.047 2.389 0.00 0.00 +0.000 A ATOM 90 CE1 PHE A 7 -4.428 4.304 2.820 0.00 0.00 +0.000 A ATOM 91 CD1 PHE A 7 -3.931 3.268 2.026 0.00 0.00 +0.004 A ENDBRANCH 85 86 ENDBRANCH 56 85 ENDBRANCH 53 56 ENDBRANCH 1 52 BRANCH 1 92 ATOM 92 CB TRP A 6 -1.601 -3.202 0.795 0.00 0.00 +0.069 C BRANCH 92 93 ATOM 93 CG TRP A 6 -2.930 -3.693 0.317 0.00 0.00 -0.020 A ATOM 94 CD2 TRP A 6 -4.125 -3.813 1.098 0.00 0.00 +0.003 A ATOM 95 CE2 TRP A 6 -5.119 -4.319 0.255 0.00 0.00 +0.047 A ATOM 96 CZ2 TRP A 6 -6.418 -4.588 0.696 0.00 0.00 +0.026 A ATOM 97 CH2 TRP A 6 -6.717 -4.337 2.037 0.00 0.00 +0.002 A ATOM 98 CZ3 TRP A 6 -5.759 -3.813 2.898 0.00 0.00 +0.001 A ATOM 99 NE1 TRP A 6 -4.554 -4.484 -0.990 0.00 0.00 -0.360 N ATOM 100 HE1 TRP A 6 -5.047 -4.830 -1.805 0.00 0.00 +0.165 HD ATOM 101 CE3 TRP A 6 -4.460 -3.547 2.442 0.00 0.00 +0.010 A ATOM 102 CD1 TRP A 6 -3.236 -4.119 -0.963 0.00 0.00 +0.087 A ENDBRANCH 92 93 ENDBRANCH 1 92 TORSDOF 37