REMARK Name = BDB059798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C TYR A 5 0.842 -2.670 -0.917 0.00 0.00 +0.234 C ATOM 2 N ASP A 6 -0.397 -2.385 -0.391 0.00 0.00 -0.302 N ATOM 3 H ASP A 6 -0.421 -1.980 0.540 0.00 0.00 +0.150 HD ATOM 4 O TYR A 5 1.066 -2.607 -2.127 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA TYR A 5 1.896 -3.255 0.053 0.00 0.00 +0.163 C BRANCH 5 7 ATOM 6 C SER A 4 3.788 -1.641 -0.194 0.00 0.00 +0.236 C ATOM 7 N TYR A 5 3.228 -2.878 -0.430 0.00 0.00 -0.302 N ATOM 8 H TYR A 5 3.519 -3.350 -1.278 0.00 0.00 +0.150 HD ATOM 9 O SER A 4 3.218 -0.769 0.461 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA SER A 4 5.167 -1.393 -0.847 0.00 0.00 +0.184 C BRANCH 10 12 ATOM 11 C THR A 3 6.720 0.546 -0.980 0.00 0.00 +0.237 C ATOM 12 N SER A 4 5.666 -0.095 -0.382 0.00 0.00 -0.300 N ATOM 13 H SER A 4 5.085 0.412 0.286 0.00 0.00 +0.150 HD ATOM 14 O THR A 3 7.244 0.141 -2.016 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA THR A 3 7.200 1.815 -0.253 0.00 0.00 +0.187 C BRANCH 15 17 ATOM 16 C LEU A 2 9.606 1.369 -0.034 0.00 0.00 +0.234 C ATOM 17 N THR A 3 8.590 2.076 -0.655 0.00 0.00 -0.300 N ATOM 18 H THR A 3 8.734 2.278 -1.638 0.00 0.00 +0.150 HD ATOM 19 O LEU A 2 9.401 0.635 0.935 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 CA LEU A 2 11.010 1.561 -0.649 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 N LEU A 2 12.013 1.082 0.282 0.00 0.00 -0.303 N ATOM 22 H LEU A 2 11.770 0.334 0.931 0.00 0.00 +0.149 HD ATOM 23 C GLN A 1 13.325 1.486 0.278 0.00 0.00 +0.230 C ATOM 24 O GLN A 1 13.756 2.341 -0.488 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 CA GLN A 1 14.177 0.811 1.385 0.00 0.00 +0.138 C BRANCH 25 26 ATOM 26 N GLN A 1 13.710 -0.586 1.572 0.00 0.00 -0.320 NA ATOM 27 H1 GLN A 1 14.214 -0.983 2.369 0.00 0.00 +0.119 HD ATOM 28 H2 GLN A 1 13.997 -1.137 0.763 0.00 0.00 +0.119 HD ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 CB GLN A 1 15.675 0.823 1.034 0.00 0.00 +0.037 C BRANCH 29 30 ATOM 30 CG GLN A 1 16.345 2.179 1.281 0.00 0.00 +0.097 C BRANCH 30 31 ATOM 31 CD GLN A 1 16.517 2.485 2.755 0.00 0.00 +0.211 C ATOM 32 OE1 GLN A 1 16.276 1.700 3.663 0.00 0.00 -0.276 OA ATOM 33 NE2 GLN A 1 16.998 3.735 3.013 0.00 0.00 -0.329 N ATOM 34 HE21 GLN A 1 17.069 4.009 3.986 0.00 0.00 +0.145 HD ATOM 35 HE22 GLN A 1 17.025 4.455 2.304 0.00 0.00 +0.145 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 36 ATOM 36 CB LEU A 2 11.134 0.943 -2.055 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 37 CD1 LEU A 2 11.720 -1.501 -1.502 0.00 0.00 +0.007 C ATOM 38 CG LEU A 2 10.758 -0.548 -2.210 0.00 0.00 -0.015 C ATOM 39 CD2 LEU A 2 10.703 -0.898 -3.702 0.00 0.00 +0.007 C ENDBRANCH 36 38 ENDBRANCH 20 36 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 40 ATOM 40 CB THR A 3 6.270 3.014 -0.512 0.00 0.00 +0.141 C ATOM 41 CG2 THR A 3 5.945 3.264 -1.980 0.00 0.00 +0.040 C BRANCH 40 42 ATOM 42 OG1 THR A 3 5.047 2.835 0.210 0.00 0.00 -0.390 OA ATOM 43 HG1 THR A 3 4.484 3.612 0.032 0.00 0.00 +0.210 HD ENDBRANCH 40 42 ENDBRANCH 15 40 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 44 ATOM 44 CB SER A 4 6.176 -2.506 -0.519 0.00 0.00 +0.187 C BRANCH 44 45 ATOM 45 OG SER A 4 6.585 -2.465 0.850 0.00 0.00 -0.393 OA ATOM 46 H SER A 4 7.013 -1.597 0.980 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 10 44 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 47 ATOM 47 CB TYR A 5 1.646 -3.054 1.557 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 CG TYR A 5 2.585 -3.862 2.422 0.00 0.00 -0.045 A ATOM 49 CD2 TYR A 5 2.305 -5.204 2.720 0.00 0.00 +0.007 A ATOM 50 CE2 TYR A 5 3.192 -5.959 3.491 0.00 0.00 +0.045 A ATOM 51 CZ TYR A 5 4.364 -5.377 3.959 0.00 0.00 +0.117 A ATOM 52 CE1 TYR A 5 4.657 -4.045 3.681 0.00 0.00 +0.045 A ATOM 53 CD1 TYR A 5 3.765 -3.289 2.918 0.00 0.00 +0.007 A BRANCH 51 54 ATOM 54 OH TYR A 5 5.213 -6.148 4.698 0.00 0.00 -0.507 OA ATOM 55 HH TYR A 5 6.024 -5.633 4.856 0.00 0.00 +0.292 HD ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 1 5 BRANCH 2 56 ATOM 56 CA ASP A 6 -1.522 -2.003 -1.249 0.00 0.00 +0.169 C BRANCH 56 57 ATOM 57 C ASP A 6 -1.933 -0.563 -0.905 0.00 0.00 +0.235 C ATOM 58 N CYS A 7 -2.791 0.018 -1.820 0.00 0.00 -0.302 N ATOM 59 H CYS A 7 -3.295 -0.616 -2.438 0.00 0.00 +0.150 HD ATOM 60 O ASP A 6 -1.573 -0.005 0.130 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 CA CYS A 7 -3.508 1.241 -1.448 0.00 0.00 +0.168 C BRANCH 61 62 ATOM 62 C CYS A 7 -4.751 0.788 -0.661 0.00 0.00 +0.235 C ATOM 63 N GLU A 8 -5.215 1.690 0.272 0.00 0.00 -0.302 N ATOM 64 H GLU A 8 -4.845 2.635 0.246 0.00 0.00 +0.150 HD ATOM 65 O CYS A 7 -5.317 -0.285 -0.882 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 CA GLU A 8 -6.470 1.464 0.990 0.00 0.00 +0.159 C BRANCH 66 67 ATOM 67 C GLU A 8 -7.621 1.943 0.073 0.00 0.00 +0.234 C ATOM 68 N VAL A 9 -7.842 1.119 -1.017 0.00 0.00 -0.302 N ATOM 69 H VAL A 9 -7.391 0.205 -0.974 0.00 0.00 +0.150 HD ATOM 70 O GLU A 8 -8.281 2.957 0.286 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 CA VAL A 9 -9.128 1.168 -1.705 0.00 0.00 +0.161 C BRANCH 71 72 ATOM 72 C VAL A 9 -10.094 0.402 -0.774 0.00 0.00 +0.234 C ATOM 73 N ASN A 10 -11.372 0.898 -0.740 0.00 0.00 -0.302 N ATOM 74 H ASN A 10 -11.605 1.756 -1.238 0.00 0.00 +0.150 HD ATOM 75 O VAL A 9 -9.741 -0.556 -0.086 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 CA ASN A 10 -12.354 0.442 0.244 0.00 0.00 +0.168 C BRANCH 76 77 ATOM 77 C ASN A 10 -13.719 0.997 -0.217 0.00 0.00 +0.234 C ATOM 78 N ALA A 11 -14.818 0.378 0.338 0.00 0.00 -0.301 N ATOM 79 H ALA A 11 -14.649 -0.158 1.194 0.00 0.00 +0.150 HD ATOM 80 O ASN A 10 -13.808 1.944 -0.999 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 CA ALA A 11 -16.143 0.970 0.193 0.00 0.00 +0.179 C ATOM 82 CB ALA A 11 -17.222 -0.083 0.410 0.00 0.00 +0.040 C BRANCH 81 83 ATOM 83 C ALA A 11 -16.306 2.115 1.198 0.00 0.00 +0.325 C ATOM 84 O ALA A 11 -15.583 2.377 2.150 0.00 0.00 -0.249 OA BRANCH 83 85 ATOM 85 OXT ALA A 11 -17.399 2.869 0.952 0.00 0.00 -0.479 OA ATOM 86 HXT ALA A 11 -17.382 3.548 1.657 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 81 83 ENDBRANCH 78 81 ENDBRANCH 76 77 BRANCH 76 87 ATOM 87 CB ASN A 10 -11.993 0.980 1.630 0.00 0.00 +0.127 C BRANCH 87 88 ATOM 88 CG ASN A 10 -12.644 0.186 2.735 0.00 0.00 +0.213 C ATOM 89 OD1 ASN A 10 -13.595 -0.571 2.575 0.00 0.00 -0.276 OA ATOM 90 ND2 ASN A 10 -12.109 0.400 3.973 0.00 0.00 -0.329 N ATOM 91 HD21 ASN A 10 -12.479 -0.159 4.732 0.00 0.00 +0.145 HD ATOM 92 HD22 ASN A 10 -11.162 0.754 4.077 0.00 0.00 +0.145 HD ENDBRANCH 87 88 ENDBRANCH 76 87 ENDBRANCH 73 76 ENDBRANCH 71 72 BRANCH 71 93 ATOM 93 CB VAL A 9 -9.037 0.535 -3.106 0.00 0.00 +0.012 C ATOM 94 CG2 VAL A 9 -10.385 0.550 -3.833 0.00 0.00 +0.009 C ATOM 95 CG1 VAL A 9 -7.999 1.260 -3.971 0.00 0.00 +0.009 C ENDBRANCH 71 93 ENDBRANCH 68 71 ENDBRANCH 66 67 BRANCH 66 96 ATOM 96 CB GLU A 8 -6.452 2.194 2.342 0.00 0.00 +0.043 C BRANCH 96 97 ATOM 97 CG GLU A 8 -7.691 1.933 3.207 0.00 0.00 +0.123 C BRANCH 97 98 ATOM 98 CD GLU A 8 -7.832 0.493 3.605 0.00 0.00 +0.305 C ATOM 99 OE1 GLU A 8 -6.947 -0.345 3.644 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 OE2 GLU A 8 -9.095 0.168 3.950 0.00 0.00 -0.481 OA ATOM 101 HE2 GLU A 8 -9.026 -0.796 4.127 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 66 96 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 102 ATOM 102 CB CYS A 7 -3.909 2.022 -2.704 0.00 0.00 +0.097 C BRANCH 102 103 ATOM 103 SG CYS A 7 -4.665 3.648 -2.366 0.00 0.00 -0.176 S ATOM 104 HG CYS A 7 -5.886 3.193 -2.038 0.00 0.00 +0.102 HD ENDBRANCH 102 103 ENDBRANCH 61 102 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 105 ATOM 105 CB ASP A 6 -2.702 -2.942 -1.016 0.00 0.00 +0.152 C BRANCH 105 106 ATOM 106 CG ASP A 6 -3.045 -3.611 -2.314 0.00 0.00 +0.307 C ATOM 107 OD1 ASP A 6 -3.696 -3.116 -3.223 0.00 0.00 -0.251 OA BRANCH 106 108 ATOM 108 OD2 ASP A 6 -2.518 -4.848 -2.411 0.00 0.00 -0.481 OA ATOM 109 HD2 ASP A 6 -2.797 -5.193 -3.291 0.00 0.00 +0.295 HD ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 56 105 ENDBRANCH 2 56 TORSDOF 47