REMARK Name = BDB061458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 2 -3.312 -1.642 -1.700 0.00 0.00 +0.159 C ATOM 2 C PHE A 2 -2.053 -2.302 -2.322 0.00 0.00 +0.234 C ATOM 3 O PHE A 2 -1.712 -2.047 -3.484 0.00 0.00 -0.274 OA ATOM 4 N TYR A 1 -1.337 -3.231 -1.619 0.00 0.00 -0.302 N ATOM 5 H TYR A 1 -0.625 -3.689 -2.199 0.00 0.00 +0.150 HD ATOM 6 CA TYR A 1 -1.150 -3.320 -0.165 0.00 0.00 +0.159 C ATOM 7 C TYR A 1 0.168 -4.038 0.210 0.00 0.00 +0.234 C ATOM 8 O TYR A 1 0.354 -4.500 1.337 0.00 0.00 -0.274 OA ATOM 9 N PHE A 2 1.207 -4.154 -0.662 0.00 0.00 -0.302 N ATOM 10 H PHE A 2 1.855 -4.841 -0.300 0.00 0.00 +0.150 HD ATOM 11 CA PHE A 2 1.942 -3.068 -1.349 0.00 0.00 +0.163 C ATOM 12 C PHE A 2 3.401 -3.570 -1.502 0.00 0.00 +0.234 C ATOM 13 O PHE A 2 3.949 -3.569 -2.604 0.00 0.00 -0.274 OA ATOM 14 N THR A 3 4.090 -4.067 -0.427 0.00 0.00 -0.300 N ATOM 15 H THR A 3 5.050 -4.306 -0.673 0.00 0.00 +0.150 HD ATOM 16 CA THR A 3 3.921 -3.895 1.029 0.00 0.00 +0.187 C ATOM 17 C THR A 3 4.883 -2.800 1.530 0.00 0.00 +0.236 C ATOM 18 O THR A 3 5.942 -2.545 0.955 0.00 0.00 -0.274 OA ATOM 19 N LEU A 4 4.628 -2.150 2.703 0.00 0.00 -0.302 N ATOM 20 H LEU A 4 5.412 -1.548 2.958 0.00 0.00 +0.150 HD ATOM 21 CA LEU A 4 3.342 -1.673 3.243 0.00 0.00 +0.159 C ATOM 22 C LEU A 4 3.675 -0.428 4.099 0.00 0.00 +0.234 C ATOM 23 O LEU A 4 4.813 -0.244 4.540 0.00 0.00 -0.274 OA ATOM 24 N UNK A 5 2.700 0.456 4.451 0.00 0.00 -0.302 N ATOM 25 H UNK A 5 3.077 1.155 5.092 0.00 0.00 +0.150 HD ATOM 26 C UNK A 5 1.636 0.989 3.576 0.00 0.00 +0.169 C ATOM 27 C UNK A 5 0.274 0.400 3.973 0.00 0.00 +0.101 C ATOM 28 S UNK A 5 -0.755 -0.062 2.531 0.00 0.00 -0.149 S ATOM 29 C UNK A 5 -2.000 1.272 2.589 0.00 0.00 +0.164 C ATOM 30 C UNK A 5 -1.825 2.179 1.387 0.00 0.00 +0.223 C ATOM 31 O UNK A 5 -0.829 2.892 1.276 0.00 0.00 -0.275 OA ATOM 32 N TYR A 1 -2.801 2.179 0.429 0.00 0.00 -0.303 N ATOM 33 H TYR A 1 -2.647 2.875 -0.300 0.00 0.00 +0.149 HD ATOM 34 CA TYR A 1 -3.563 1.005 -0.022 0.00 0.00 +0.163 C ATOM 35 C TYR A 1 -3.432 0.921 -1.558 0.00 0.00 +0.234 C ATOM 36 O TYR A 1 -3.307 1.936 -2.242 0.00 0.00 -0.274 OA ATOM 37 N PHE A 2 -3.437 -0.277 -2.203 0.00 0.00 -0.302 N ATOM 38 H PHE A 2 -3.288 -0.168 -3.201 0.00 0.00 +0.150 HD ENDROOT BRANCH 26 39 ATOM 39 C UNK A 5 1.637 2.506 3.866 0.00 0.00 +0.235 C ATOM 40 N ARG A 6 1.496 3.350 2.792 0.00 0.00 -0.302 N ATOM 41 H ARG A 6 0.940 3.004 2.003 0.00 0.00 +0.150 HD ATOM 42 O UNK A 5 1.777 2.916 5.020 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 CA ARG A 6 1.426 4.809 3.006 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C ARG A 6 0.898 5.470 1.717 0.00 0.00 +0.234 C ATOM 45 N ARG A 7 1.633 5.181 0.586 0.00 0.00 -0.302 N ATOM 46 H ARG A 7 2.281 4.396 0.646 0.00 0.00 +0.150 HD ATOM 47 O ARG A 6 -0.043 6.262 1.709 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 CA ARG A 7 1.102 5.423 -0.755 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C ARG A 7 1.333 4.100 -1.514 0.00 0.00 +0.234 C ATOM 50 N ALA A 8 0.563 3.914 -2.635 0.00 0.00 -0.303 N ATOM 51 H ALA A 8 -0.096 4.641 -2.920 0.00 0.00 +0.149 HD ATOM 52 O ARG A 7 2.124 3.257 -1.085 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 CA ALA A 8 0.319 2.593 -3.251 0.00 0.00 +0.156 C ATOM 54 CB ALA A 8 -0.175 1.645 -2.163 0.00 0.00 +0.038 C BRANCH 53 55 ATOM 55 C ALA A 8 -0.715 2.847 -4.385 0.00 0.00 +0.236 C ATOM 56 N PRO A 9 -1.097 1.861 -5.271 0.00 0.00 -0.288 N ATOM 57 CA PRO A 9 -0.809 0.422 -5.276 0.00 0.00 +0.162 C ATOM 58 CB PRO A 9 -1.996 -0.182 -6.047 0.00 0.00 +0.033 C ATOM 59 CG PRO A 9 -2.328 0.906 -7.059 0.00 0.00 +0.021 C ATOM 60 CD PRO A 9 -2.133 2.176 -6.245 0.00 0.00 +0.109 C ATOM 61 O ALA A 8 -1.200 3.988 -4.489 0.00 0.00 -0.274 OA BRANCH 57 62 ATOM 62 C PRO A 9 0.498 -0.028 -5.960 0.00 0.00 +0.234 C ATOM 63 N ASN A 10 0.798 -1.361 -5.736 0.00 0.00 -0.302 N ATOM 64 H ASN A 10 0.301 -1.869 -5.002 0.00 0.00 +0.150 HD ATOM 65 O PRO A 9 1.168 0.694 -6.691 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 CA ASN A 10 1.877 -2.071 -6.458 0.00 0.00 +0.168 C BRANCH 66 67 ATOM 67 C ASN A 10 1.674 -3.586 -6.225 0.00 0.00 +0.234 C ATOM 68 N UNK A 11 0.378 -4.015 -6.444 0.00 0.00 -0.301 N ATOM 69 H UNK A 11 -0.334 -3.299 -6.519 0.00 0.00 +0.150 HD ATOM 70 O ASN A 10 2.580 -4.362 -5.927 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C UNK A 11 -0.058 -5.362 -6.079 0.00 0.00 +0.184 C BRANCH 71 72 ATOM 72 C UNK A 11 -0.215 -5.484 -4.545 0.00 0.00 +0.233 C ATOM 73 O UNK A 11 -0.064 -4.555 -3.749 0.00 0.00 -0.274 OA ATOM 74 N UNK A 11 -0.645 -6.703 -4.093 0.00 0.00 -0.328 N ATOM 75 H UNK A 11 -0.618 -7.511 -4.715 0.00 0.00 +0.145 HD ATOM 76 H UNK A 11 -0.678 -6.869 -3.099 0.00 0.00 +0.145 HD ENDBRANCH 71 72 BRANCH 71 77 ATOM 77 C UNK A 11 0.823 -6.488 -6.645 0.00 0.00 +0.187 C BRANCH 77 78 ATOM 78 O UNK A 11 0.074 -7.711 -6.710 0.00 0.00 -0.393 OA ATOM 79 H UNK A 11 0.620 -8.331 -7.233 0.00 0.00 +0.209 HD ENDBRANCH 77 78 ENDBRANCH 71 77 ENDBRANCH 68 71 ENDBRANCH 66 67 BRANCH 66 80 ATOM 80 CB ASN A 10 3.271 -1.643 -6.014 0.00 0.00 +0.127 C BRANCH 80 81 ATOM 81 CG ASN A 10 4.322 -2.138 -6.983 0.00 0.00 +0.213 C ATOM 82 OD1 ASN A 10 4.084 -2.588 -8.098 0.00 0.00 -0.276 OA ATOM 83 ND2 ASN A 10 5.606 -1.988 -6.537 0.00 0.00 -0.329 N ATOM 84 HD21 ASN A 10 5.800 -1.929 -5.543 0.00 0.00 +0.145 HD ATOM 85 HD22 ASN A 10 6.327 -2.403 -7.111 0.00 0.00 +0.145 HD ENDBRANCH 80 81 ENDBRANCH 66 80 ENDBRANCH 63 66 ENDBRANCH 57 62 ENDBRANCH 53 55 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 86 ATOM 86 CB ARG A 7 1.769 6.604 -1.467 0.00 0.00 +0.033 C BRANCH 86 87 ATOM 87 CG ARG A 7 1.287 7.971 -0.956 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 CD ARG A 7 2.108 8.499 0.217 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 NE ARG A 7 1.524 9.732 0.725 0.00 0.00 -0.356 N ATOM 90 HE ARG A 7 2.152 10.518 0.568 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 CZ ARG A 7 1.052 9.839 1.986 0.00 0.00 +0.188 C ATOM 92 NH1 ARG A 7 1.498 10.768 2.756 0.00 0.00 -0.269 NA ATOM 93 HH1 ARG A 7 0.991 10.681 3.647 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 NH2 ARG A 7 0.089 8.983 2.359 0.00 0.00 -0.370 N ATOM 95 HH21 ARG A 7 0.033 8.085 1.880 0.00 0.00 +0.159 HD ATOM 96 HH22 ARG A 7 -0.053 8.874 3.369 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 48 86 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 97 ATOM 97 CB ARG A 6 2.803 5.403 3.376 0.00 0.00 +0.033 C BRANCH 97 98 ATOM 98 CG ARG A 6 2.947 5.945 4.808 0.00 0.00 +0.023 C BRANCH 98 99 ATOM 99 CD ARG A 6 2.052 7.148 5.117 0.00 0.00 +0.115 C BRANCH 99 100 ATOM 100 NE ARG A 6 0.738 6.701 5.551 0.00 0.00 -0.356 N ATOM 101 HE ARG A 6 0.787 6.041 6.318 0.00 0.00 +0.162 HD BRANCH 100 102 ATOM 102 CZ ARG A 6 -0.302 7.560 5.657 0.00 0.00 +0.188 C ATOM 103 NH1 ARG A 6 -0.342 8.736 5.145 0.00 0.00 -0.269 NA ATOM 104 HH1 ARG A 6 -1.230 9.183 5.391 0.00 0.00 +0.190 HD BRANCH 102 105 ATOM 105 NH2 ARG A 6 -1.320 7.024 6.357 0.00 0.00 -0.370 N ATOM 106 HH21 ARG A 6 -1.460 6.040 6.159 0.00 0.00 +0.159 HD ATOM 107 HH22 ARG A 6 -2.190 7.539 6.312 0.00 0.00 +0.159 HD ENDBRANCH 102 105 ENDBRANCH 100 102 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 43 97 ENDBRANCH 40 43 ENDBRANCH 26 39 BRANCH 16 108 ATOM 108 CB THR A 3 4.297 -5.199 1.782 0.00 0.00 +0.141 C ATOM 109 CG2 THR A 3 3.227 -6.279 1.681 0.00 0.00 +0.040 C BRANCH 108 110 ATOM 110 OG1 THR A 3 5.509 -5.746 1.237 0.00 0.00 -0.390 OA ATOM 111 HG1 THR A 3 5.812 -6.449 1.840 0.00 0.00 +0.210 HD ENDBRANCH 108 110 ENDBRANCH 16 108 BRANCH 34 112 ATOM 112 CB TYR A 1 -5.040 1.008 0.406 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 CG TYR A 1 -5.728 2.350 0.330 0.00 0.00 -0.045 A ATOM 114 CD2 TYR A 1 -6.193 2.857 -0.893 0.00 0.00 +0.007 A ATOM 115 CE2 TYR A 1 -6.798 4.114 -0.956 0.00 0.00 +0.045 A ATOM 116 CZ TYR A 1 -6.949 4.862 0.208 0.00 0.00 +0.117 A ATOM 117 CE1 TYR A 1 -6.506 4.375 1.429 0.00 0.00 +0.045 A ATOM 118 CD1 TYR A 1 -5.894 3.121 1.491 0.00 0.00 +0.007 A BRANCH 116 119 ATOM 119 OH TYR A 1 -7.540 6.090 0.191 0.00 0.00 -0.507 OA ATOM 120 HH TYR A 1 -7.630 6.373 -0.736 0.00 0.00 +0.292 HD ENDBRANCH 116 119 ENDBRANCH 112 113 ENDBRANCH 34 112 BRANCH 21 121 ATOM 121 CB LEU A 4 2.561 -2.743 4.023 0.00 0.00 +0.034 C BRANCH 121 122 ATOM 122 CG LEU A 4 3.274 -3.379 5.237 0.00 0.00 -0.015 C ATOM 123 CD2 LEU A 4 3.121 -2.547 6.515 0.00 0.00 +0.007 C ATOM 124 CD1 LEU A 4 2.697 -4.778 5.501 0.00 0.00 +0.007 C ENDBRANCH 121 122 ENDBRANCH 21 121 BRANCH 11 125 ATOM 125 CB PHE A 2 1.879 -1.686 -0.679 0.00 0.00 +0.067 C BRANCH 125 126 ATOM 126 CG PHE A 2 2.806 -0.655 -1.277 0.00 0.00 -0.045 A ATOM 127 CD2 PHE A 2 2.699 -0.293 -2.624 0.00 0.00 +0.004 A ATOM 128 CE2 PHE A 2 3.548 0.668 -3.174 0.00 0.00 +0.000 A ATOM 129 CZ PHE A 2 4.523 1.276 -2.388 0.00 0.00 +0.000 A ATOM 130 CE1 PHE A 2 4.644 0.925 -1.048 0.00 0.00 +0.000 A ATOM 131 CD1 PHE A 2 3.787 -0.029 -0.495 0.00 0.00 +0.004 A ENDBRANCH 125 126 ENDBRANCH 11 125 BRANCH 6 132 ATOM 132 CB TYR A 1 -2.318 -4.082 0.517 0.00 0.00 +0.033 C BRANCH 132 133 ATOM 133 CG TYR A 1 -2.898 -3.389 1.763 0.00 0.00 +0.023 C BRANCH 133 134 ATOM 134 CD TYR A 1 -2.059 -3.483 3.042 0.00 0.00 +0.115 C BRANCH 134 135 ATOM 135 NE TYR A 1 -2.147 -4.811 3.622 0.00 0.00 -0.356 N ATOM 136 HE TYR A 1 -1.998 -5.558 2.947 0.00 0.00 +0.162 HD BRANCH 135 137 ATOM 137 CZ TYR A 1 -1.530 -5.169 4.768 0.00 0.00 +0.188 C ATOM 138 NH1 TYR A 1 -1.063 -6.359 4.898 0.00 0.00 -0.269 NA ATOM 139 HH1 TYR A 1 -0.626 -6.465 5.814 0.00 0.00 +0.190 HD BRANCH 137 140 ATOM 140 NH2 TYR A 1 -1.468 -4.234 5.737 0.00 0.00 -0.370 N ATOM 141 HH21 TYR A 1 -2.318 -3.684 5.795 0.00 0.00 +0.159 HD ATOM 142 HH22 TYR A 1 -1.214 -4.598 6.647 0.00 0.00 +0.159 HD ENDBRANCH 137 140 ENDBRANCH 135 137 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 6 132 BRANCH 1 143 ATOM 143 CB PHE A 2 -4.577 -2.469 -2.015 0.00 0.00 +0.034 C BRANCH 143 145 ATOM 144 CD1 PHE A 2 -6.001 -1.346 -3.820 0.00 0.00 +0.007 C ATOM 145 CG PHE A 2 -5.033 -2.485 -3.495 0.00 0.00 -0.015 C ATOM 146 CD2 PHE A 2 -5.718 -3.821 -3.812 0.00 0.00 +0.007 C ENDBRANCH 143 145 ENDBRANCH 1 143 TORSDOF 45