REMARK Name = BDB065202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N PRO A 1 -2.937 3.051 0.962 0.00 0.00 -0.302 N ATOM 2 H PRO A 1 -2.428 2.937 1.844 0.00 0.00 +0.150 HD ATOM 3 C PRO A 1 -3.572 1.859 0.740 0.00 0.00 +0.234 C ATOM 4 O PRO A 1 -3.408 0.948 1.557 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA PRO A 1 -3.604 4.348 0.788 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N PRO A 1 -2.158 5.219 -1.100 0.00 0.00 -0.302 N ATOM 7 H PRO A 1 -2.139 6.084 -1.633 0.00 0.00 +0.150 HD ATOM 8 C PRO A 1 -3.407 5.107 -0.545 0.00 0.00 +0.234 C ATOM 9 O PRO A 1 -4.300 5.844 -0.971 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA PRO A 1 -1.582 4.137 -1.918 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C PRO A 1 -0.182 3.782 -1.367 0.00 0.00 +0.234 C ATOM 12 N PRO A 1 -0.224 3.292 -0.087 0.00 0.00 -0.303 N ATOM 13 H PRO A 1 -1.133 3.154 0.338 0.00 0.00 +0.149 HD ATOM 14 O PRO A 1 0.856 3.897 -2.013 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA PRO A 1 0.929 2.768 0.631 0.00 0.00 +0.156 C ATOM 16 CB PRO A 1 1.422 3.786 1.644 0.00 0.00 +0.038 C BRANCH 15 17 ATOM 17 C PRO A 1 0.436 1.502 1.343 0.00 0.00 +0.234 C ATOM 18 N SER A 2 0.905 0.315 0.817 0.00 0.00 -0.301 N ATOM 19 H SER A 2 1.729 0.356 0.217 0.00 0.00 +0.150 HD ATOM 20 O PRO A 1 -0.423 1.563 2.222 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA SER A 2 0.642 -0.955 1.490 0.00 0.00 +0.184 C BRANCH 21 22 ATOM 22 C SER A 2 1.582 -1.090 2.708 0.00 0.00 +0.236 C ATOM 23 N VAL A 3 1.363 -2.207 3.488 0.00 0.00 -0.302 N ATOM 24 H VAL A 3 0.698 -2.912 3.166 0.00 0.00 +0.150 HD ATOM 25 O SER A 2 2.427 -0.246 3.006 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA VAL A 3 2.037 -2.343 4.773 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C VAL A 3 3.533 -2.725 4.591 0.00 0.00 +0.237 C ATOM 28 N PRO A 4 4.435 -2.168 5.476 0.00 0.00 -0.286 N ATOM 29 CA PRO A 4 5.865 -2.472 5.393 0.00 0.00 +0.184 C ATOM 30 CB PRO A 4 6.544 -1.292 6.091 0.00 0.00 +0.035 C ATOM 31 CG PRO A 4 5.495 -0.833 7.102 0.00 0.00 +0.021 C ATOM 32 CD PRO A 4 4.186 -1.037 6.357 0.00 0.00 +0.109 C ATOM 33 O VAL A 3 3.902 -3.542 3.744 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 34 C PRO A 4 6.184 -3.785 6.117 0.00 0.00 +0.325 C ATOM 35 O PRO A 4 5.567 -4.284 7.046 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 OXT PRO A 4 7.329 -4.361 5.684 0.00 0.00 -0.479 OA ATOM 37 HXT PRO A 4 7.398 -5.176 6.224 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 CB VAL A 3 1.342 -3.329 5.742 0.00 0.00 +0.012 C ATOM 39 CG2 VAL A 3 -0.025 -2.799 6.178 0.00 0.00 +0.009 C ATOM 40 CG1 VAL A 3 1.201 -4.747 5.183 0.00 0.00 +0.009 C ENDBRANCH 26 38 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 CB SER A 2 0.811 -2.150 0.539 0.00 0.00 +0.187 C BRANCH 41 42 ATOM 42 OG SER A 2 -0.175 -3.148 0.838 0.00 0.00 -0.393 OA ATOM 43 H SER A 2 -0.346 -3.635 0.003 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 18 21 ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 44 ATOM 44 CB PRO A 1 -1.474 4.533 -3.407 0.00 0.00 +0.034 C BRANCH 44 46 ATOM 45 CD1 PRO A 1 -3.768 3.675 -4.154 0.00 0.00 +0.007 C ATOM 46 CG PRO A 1 -2.799 4.858 -4.128 0.00 0.00 -0.015 C ATOM 47 CD2 PRO A 1 -2.502 5.299 -5.565 0.00 0.00 +0.007 C ENDBRANCH 44 46 ENDBRANCH 10 44 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 48 ATOM 48 CB PRO A 1 -3.178 5.310 1.910 0.00 0.00 +0.152 C BRANCH 48 49 ATOM 49 CG PRO A 1 -4.313 6.213 2.303 0.00 0.00 +0.307 C ATOM 50 OD1 PRO A 1 -4.320 7.432 2.252 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 OD2 PRO A 1 -5.363 5.527 2.804 0.00 0.00 -0.481 OA ATOM 52 HD2 PRO A 1 -6.013 6.212 3.081 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 5 48 ENDBRANCH 1 5 BRANCH 3 53 ATOM 53 CA PRO A 1 -4.428 1.627 -0.513 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 N PRO A 1 -4.105 0.237 -0.851 0.00 0.00 -0.303 N ATOM 55 H PRO A 1 -4.187 -0.393 -0.055 0.00 0.00 +0.149 HD ATOM 56 C PRO A 1 -3.011 -0.019 -1.654 0.00 0.00 +0.231 C ATOM 57 O PRO A 1 -2.591 0.771 -2.493 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 CA PRO A 1 -2.340 -1.364 -1.386 0.00 0.00 +0.200 C BRANCH 58 59 ATOM 59 N PRO A 1 -1.949 -1.985 -2.630 0.00 0.00 -0.305 N ATOM 60 H PRO A 1 -1.868 -1.406 -3.459 0.00 0.00 +0.149 HD ATOM 61 C PRO A 1 -1.665 -3.336 -2.700 0.00 0.00 +0.234 C ATOM 62 O PRO A 1 -1.597 -4.062 -1.709 0.00 0.00 -0.274 OA BRANCH 61 63 ATOM 63 CA PRO A 1 -1.716 -3.860 -4.140 0.00 0.00 +0.162 C ATOM 64 N PRO A 1 -0.980 -3.186 -5.211 0.00 0.00 -0.288 N ATOM 65 C PRO A 1 0.379 -2.910 -4.971 0.00 0.00 +0.237 C ATOM 66 O PRO A 1 0.884 -3.076 -3.865 0.00 0.00 -0.274 OA ATOM 67 CD PRO A 1 -1.364 -3.911 -6.413 0.00 0.00 +0.109 C ATOM 68 CG PRO A 1 -1.397 -5.380 -5.947 0.00 0.00 +0.021 C ATOM 69 CB PRO A 1 -1.451 -5.329 -4.403 0.00 0.00 +0.033 C BRANCH 65 70 ATOM 70 CA PRO A 1 1.189 -2.327 -6.153 0.00 0.00 +0.162 C ATOM 71 N PRO A 1 2.386 -1.553 -5.780 0.00 0.00 -0.288 N ATOM 72 C PRO A 1 2.474 -0.311 -5.191 0.00 0.00 +0.236 C ATOM 73 O PRO A 1 3.505 0.367 -5.321 0.00 0.00 -0.274 OA ATOM 74 CD PRO A 1 3.577 -2.095 -6.405 0.00 0.00 +0.109 C ATOM 75 CG PRO A 1 3.229 -3.536 -6.686 0.00 0.00 +0.021 C ATOM 76 CB PRO A 1 1.754 -3.455 -7.045 0.00 0.00 +0.033 C BRANCH 72 77 ATOM 77 CA PRO A 1 1.309 0.228 -4.319 0.00 0.00 +0.156 C ATOM 78 CB PRO A 1 0.163 0.781 -5.148 0.00 0.00 +0.038 C BRANCH 77 79 ATOM 79 N PRO A 1 1.907 1.315 -3.534 0.00 0.00 -0.303 N ATOM 80 H PRO A 1 2.327 2.043 -4.105 0.00 0.00 +0.149 HD ATOM 81 C PRO A 1 2.615 1.004 -2.384 0.00 0.00 +0.231 C ATOM 82 O PRO A 1 2.352 0.035 -1.673 0.00 0.00 -0.274 OA BRANCH 81 83 ATOM 83 CA PRO A 1 3.787 1.960 -2.085 0.00 0.00 +0.200 C BRANCH 83 84 ATOM 84 N PRO A 1 4.801 1.241 -1.326 0.00 0.00 -0.305 N ATOM 85 H PRO A 1 5.206 0.421 -1.772 0.00 0.00 +0.149 HD ATOM 86 C PRO A 1 4.757 1.193 0.059 0.00 0.00 +0.230 C ATOM 87 O PRO A 1 4.044 1.927 0.729 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 CA PRO A 1 5.642 0.074 0.634 0.00 0.00 +0.140 C ATOM 89 N PRO A 1 6.969 0.057 -0.052 0.00 0.00 -0.306 NA ATOM 90 H PRO A 1 7.054 0.886 -0.643 0.00 0.00 +0.123 HD ATOM 91 CD PRO A 1 7.996 0.115 0.992 0.00 0.00 +0.081 C ATOM 92 CG PRO A 1 7.325 -0.398 2.248 0.00 0.00 +0.017 C ATOM 93 CB PRO A 1 5.927 0.176 2.126 0.00 0.00 +0.029 C ENDBRANCH 86 88 ENDBRANCH 83 84 ENDBRANCH 81 83 ENDBRANCH 77 79 ENDBRANCH 72 77 ENDBRANCH 65 70 ENDBRANCH 61 63 ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 94 ATOM 94 CB PRO A 1 -5.936 1.831 -0.340 0.00 0.00 +0.033 C BRANCH 94 95 ATOM 95 CG PRO A 1 -6.615 1.150 0.861 0.00 0.00 +0.023 C BRANCH 95 96 ATOM 96 CD PRO A 1 -6.549 1.927 2.184 0.00 0.00 +0.115 C BRANCH 96 97 ATOM 97 NE PRO A 1 -7.007 3.293 2.006 0.00 0.00 -0.356 N ATOM 98 HE PRO A 1 -6.379 3.969 2.447 0.00 0.00 +0.162 HD BRANCH 97 99 ATOM 99 CZ PRO A 1 -8.289 3.701 2.095 0.00 0.00 +0.188 C ATOM 100 NH1 PRO A 1 -9.355 2.997 2.167 0.00 0.00 -0.269 NA ATOM 101 HH1 PRO A 1 -9.113 2.005 2.130 0.00 0.00 +0.190 HD BRANCH 99 102 ATOM 102 NH2 PRO A 1 -8.370 5.044 2.108 0.00 0.00 -0.370 N ATOM 103 HH21 PRO A 1 -9.350 5.311 2.041 0.00 0.00 +0.159 HD ATOM 104 HH22 PRO A 1 -7.864 5.442 1.324 0.00 0.00 +0.159 HD ENDBRANCH 99 102 ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 53 94 ENDBRANCH 3 53 TORSDOF 37