========= Reference ========= R Altman & M Gerstein (1994). "Finding an average core structure: Application to the globins", Proceedings of the Second International Conference on Intelligent Systems in Molecular Biology (August 1994, AAAI Press, Menlo Park, CA). ------- Content ------- This file contains the average core structure of 8 globins: 1ecd, 1mba, 1mbd, 2lh4, 2lhb, 2hbg, 3hhb (A & B chains). It also contains information on the variation of structure and sequence at each aligned position. Last Updated: 23 May 1994 ------ Format ------ The each line in this file contains 48 fields. The important ones are are: ThrowOut = When this position was thrown out in the core finding procedure . avg-x = The average x coordinate at cycle 42 of the core finding procedure. avg-x = The average y coordinate at cycle 42 of the core finding procedure. avg-x = The average z coordinate at cycle 42 of the core finding procedure. sx2 = The covariance matrix C at each point contains 6 unique terms. This is sigma(x) * sigma(x) . sy2 = This is sigma(y) * sigma(y) . sz2 = This is sigma(z) * sigma(z) . sxy = This is sigma(x) * sigma(y) . sxz = This is sigma(x) * sigma(z) . syz = This is sigma(y) * sigma(z) . Can = Cannonical Name for this sequence position, using the nomenclature originated by Kendrew and refined by Lesk & Chothia . Seq = Sequential number of this position in the seqeuence alignment [*] 1mbd-x = CA coordinate (x) of 1mbd at this position 1mbd-y = CA coordinate (x) of 1mbd at this position 1mbd-z = CA coordinate (x) of 1mbd at this position res# = Residue number of this position in 1mbd (divided by 100) Entropy = Sequence diversity of this position in the sequence alignment [*] (measured in terms of Shannon Entropy). GLY = Total number of GLYs in this position in the sequence alignment [*] ... ... GAP = Total number of GAPs in this position in the sequence alignment [*] [*] The sequence alignment contains 575 globin sequences. It is discussed in M Gerstein, E Sonnhammer, C Chothia (1994). "Volume Changes in Protein Evolution," J. Mol. Biol. 236: 1067-1078 . -------- ----- ----- ----- --- --- --- --- --- --- - - - --- --- ------ ------ ------ ---- - - --- --- ------- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -------- ----- ----- ----- --- --- --- --- --- --- - - - --- --- ------ ------ ------ ---- - - --- --- ------- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- ThrowOut avg-x avg-y avg-z sx2 sy2 sz2 sxy sxz syz - - - Can Seq 1mbd-x 1mbd-y 1mbd-z res# - - Can Seq Entropy GLY ALA VAL LEU ILE PRO MET PHE TYR TRP SER THR ASN GLN CYS HIS GLU ASP ARG LYS GLX ASX GAP TOT -------- ----- ----- ----- --- --- --- --- --- --- - - - --- --- ------ ------ ------ ---- - - --- --- ------- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- _BEG_ 22 1.404 -16.936 5.318 0.958 0.429 0.885 -0.486 0.671 -0.256 ATOM 1 CA A0 11 4.215 14.068 16.715 0.02 4.00 1mbd_ A0 11 1.8046 4 0 3 377 0 4 14 51 3 48 0 3 0 0 43 0 0 0 0 0 0 0 19 569 14 2.913 -19.141 7.880 1.669 0.258 1.543 -0.523 0.554 0.005 ATOM 2 CA A1 12 4.326 12.364 20.081 0.03 4.00 1mbd_ A1 12 1.9162 19 4 0 9 0 3 2 0 0 0 266 216 10 4 0 0 4 14 0 0 0 0 19 569 38 2.950 -18.147 11.505 1.190 0.481 1.230 -0.478 0.411 0.309 ATOM 3 CA A2 13 6.969 13.357 22.606 0.04 4.00 1mbd_ A2 13 2.9243 47 211 9 0 8 47 1 0 4 0 21 16 1 9 3 4 56 106 1 6 0 0 19 569 52 6.577 -17.278 11.166 0.955 0.151 1.185 -0.010 0.249 0.323 ATOM 4 CA A3 14 8.744 10.026 21.855 0.05 4.00 1mbd_ A3 14 3.0622 37 139 9 29 0 2 0 0 0 0 13 20 9 15 0 18 138 91 2 43 0 0 5 569 103 5.879 -15.012 8.225 0.477 0.045 0.683 -0.025 0.363 0.033 ATOM 5 CA A4 15 8.811 10.896 18.097 0.06 4.00 1mbd_ A4 15 1.8095 5 0 4 0 4 0 0 0 0 0 6 0 5 93 0 0 250 199 0 4 0 0 0 569 102 3.019 -13.379 10.028 0.276 0.278 0.393 -0.107 0.239 -0.007 ATOM 6 CA A5 16 10.206 14.346 18.884 0.07 4.00 1mbd_ A5 16 2.3625 12 29 14 6 16 0 0 6 0 44 2 7 3 0 2 4 29 2 73 319 0 0 0 569 101 5.190 -12.704 13.009 0.292 0.479 0.338 -0.131 0.140 0.130 ATOM 7 CA A6 17 13.051 12.853 21.014 0.08 4.00 1mbd_ A6 17 3.3262 16 156 5 16 9 0 0 7 0 0 75 63 37 63 2 20 22 12 15 50 0 0 0 569 104 7.813 -11.082 10.818 0.144 0.168 0.312 0.039 0.077 0.123 ATOM 8 CA A7 18 14.025 10.543 18.006 0.09 4.00 1mbd_ A7 18 3.0326 1 123 16 159 32 0 1 2 4 0 2 21 96 10 3 29 21 8 2 39 0 0 0 569 100 5.282 -8.826 9.108 0.128 0.136 0.268 -0.010 -0.053 0.006 ATOM 9 CA A8 19 14.139 13.614 15.659 0.10 4.00 1mbd_ A8 19 1.3706 0 5 343 38 176 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569 97 3.761 -7.778 12.387 0.128 0.472 0.341 0.068 -0.093 -0.174 ATOM 10 CA A9 20 16.147 15.762 17.997 0.11 4.00 1mbd_ A9 20 3.0617 7 25 26 64 12 0 2 0 0 0 29 80 38 48 1 3 3 0 42 188 0 0 0 569 91 7.065 -7.029 13.958 0.143 0.512 0.301 0.047 -0.127 -0.103 ATOM 11 CA A10 21 18.629 13.040 18.966 0.12 4.00 1mbd_ A10 21 3.1028 84 150 0 4 3 0 0 0 0 0 111 39 36 27 1 25 16 31 7 35 0 0 0 569 90 8.201 -4.899 11.055 0.171 0.244 0.483 -0.055 -0.161 -0.099 ATOM 12 CA A11 22 19.691 12.639 15.413 0.13 4.00 1mbd_ A11 22 3.1487 0 67 74 136 64 0 9 27 0 0 89 49 4 28 10 5 5 4 0 0 0 0 0 569 89 4.880 -3.094 10.784 0.301 0.270 0.505 0.018 -0.255 -0.226 ATOM 13 CA A12 23 19.541 16.357 14.645 0.14 4.00 1mbd_ A12 23 1.0059 0 0 8 7 2 0 2 43 10 480 7 8 0 0 2 0 0 0 0 0 0 0 0 569 66 4.962 -2.090 14.399 0.248 0.576 0.536 0.030 -0.178 -0.380 ATOM 14 CA A13 24 22.093 16.971 17.520 0.15 4.00 1mbd_ A13 24 2.9159 206 90 5 0 0 13 0 5 0 0 59 14 16 18 0 2 52 43 4 40 0 0 0 569 48 7.974 0.037 13.707 0.310 0.719 0.501 -0.066 -0.086 -0.445 ATOM 15 CA A14 25 24.487 14.670 15.536 0.16 4.00 1mbd_ A14 25 2.3668 11 25 26 17 4 20 0 0 0 0 21 17 6 20 0 21 15 8 6 351 0 0 1 569 42 6.308 1.701 10.714 0.423 0.547 0.676 -0.016 -0.082 -0.433 ATOM 16 CA A15 26 23.802 16.873 12.349 0.17 4.00 1mbd_ A15 26 1.9161 0 26 321 57 118 0 15 21 0 0 0 3 7 0 0 0 0 0 0 0 0 0 0 569 105 5.737 6.754 6.522 0.074 0.698 0.760 0.080 -0.081 0.478 ATOM 17 CA B5 39 25.590 17.767 5.928 0.24 4.00 1mbd_ B5 39 3.3852 0 20 81 37 90 0 5 59 106 3 11 20 47 0 16 49 3 21 0 0 0 0 0 569 113 2.489 7.179 4.632 0.095 0.802 0.673 0.189 -0.082 0.245 ATOM 18 CA B6 40 24.360 20.916 4.111 0.25 4.00 1mbd_ B6 40 1.2899 449 19 10 0 0 2 2 0 0 0 38 14 0 4 3 0 28 0 0 0 0 0 0 569 112 3.611 10.437 3.102 0.434 0.477 0.380 0.293 -0.189 -0.028 ATOM 19 CA B7 41 26.708 20.174 1.205 0.26 4.00 1mbd_ B7 41 3.0809 118 176 73 36 10 14 0 0 0 0 11 16 7 43 0 22 5 8 15 15 0 0 0 569 111 6.915 8.948 2.103 0.225 0.143 0.418 -0.014 -0.128 0.093 ATOM 20 CA B8 42 25.781 16.595 0.872 0.27 4.00 1mbd_ B8 42 2.3007 7 36 8 26 0 0 4 7 0 0 7 9 11 11 0 4 341 66 7 20 2 0 1 569 109 5.302 5.992 0.490 0.026 0.167 0.637 -0.010 -0.070 0.053 ATOM 21 CA B9 43 21.961 17.469 1.073 0.28 4.00 1mbd_ B9 43 2.3525 4 285 52 38 79 3 4 42 0 0 11 47 0 0 4 0 0 0 0 0 0 0 0 569 107 2.973 8.145 -1.626 0.158 0.368 0.556 0.202 -0.147 -0.162 ATOM 22 CA B10 44 22.159 20.183 -1.630 0.29 4.00 1mbd_ B10 44 1.1787 0 0 3 452 6 0 8 53 21 23 1 0 0 0 0 0 0 0 2 0 0 0 0 569 106 5.691 10.481 -2.619 0.467 0.130 0.415 0.005 -0.248 -0.079 ATOM 23 CA B11 45 24.361 18.089 -3.969 0.30 4.00 1mbd_ B11 45 3.4649 115 68 12 17 43 0 4 7 39 2 25 57 14 13 3 4 113 12 5 16 0 0 0 569 114 7.831 7.614 -3.692 0.081 0.462 0.458 0.037 -0.085 -0.123 ATOM 24 CA B12 46 21.960 15.198 -3.668 0.31 4.00 1mbd_ B12 46 1.9612 5 39 1 15 5 0 0 7 3 0 22 12 13 0 2 4 15 4 388 35 0 0 0 569 110 4.971 6.208 -5.675 0.113 0.161 0.522 0.117 -0.134 -0.222 ATOM 25 CA B13 47 18.994 17.500 -4.468 0.32 4.00 1mbd_ B13 47 2.2134 0 2 57 254 32 0 155 29 9 0 0 23 0 0 7 0 0 0 0 0 0 0 0 569 108 4.301 9.433 -7.513 0.285 0.159 0.473 0.095 -0.244 -0.228 ATOM 26 CA B14 48 20.714 19.029 -7.476 0.33 4.00 1mbd_ B14 48 1.1144 0 4 0 207 7 0 2 350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569 83 7.907 9.944 -8.255 0.268 0.962 0.396 -0.233 -0.192 -0.063 ATOM 27 CA B15 49 21.927 15.758 -8.981 0.34 4.00 1mbd_ B15 49 3.4402 0 63 103 60 72 0 3 2 6 2 14 65 6 13 8 10 42 4 11 81 3 0 0 569 81 8.491 6.548 -9.599 0.324 1.012 0.408 0.457 -0.096 -0.208 ATOM 28 CA B16 50 18.667 13.874 -8.391 0.35 4.00 1mbd_ B16 50 3.1185 33 87 182 9 15 0 2 0 0 0 76 48 5 21 14 4 16 24 0 34 0 0 0 569 82 5.306 6.424 -11.517 0.228 0.273 0.389 0.019 -0.053 -0.237 ATOM 29 CA C1 51 16.392 16.778 -9.496 0.36 4.00 1mbd_ C1 51 2.4101 0 36 5 3 6 0 1 95 268 0 2 11 27 0 1 87 1 21 4 0 0 0 0 569 79 4.132 9.906 -12.451 0.218 0.400 0.292 0.101 -0.141 -0.178 ATOM 30 CA C2 52 18.298 19.027 -11.844 0.37 4.00 1mbd_ C2 52 0.3460 6 3 0 0 0 546 0 0 0 0 0 0 4 4 0 0 2 0 0 3 0 0 0 569 68 1.142 8.631 -14.286 0.267 0.986 0.398 0.132 -0.242 -0.216 ATOM 31 CA C3 53 15.415 21.394 -12.273 0.38 4.00 1mbd_ C3 53 2.9319 15 41 1 0 0 8 0 0 0 158 22 74 5 88 0 0 84 62 0 11 0 0 0 569 78 -0.342 7.600 -10.952 0.144 0.657 0.466 0.052 -0.178 -0.268 ATOM 32 CA C4 54 16.015 22.601 -8.739 0.39 4.00 1mbd_ C4 54 1.7281 0 51 9 4 45 0 9 0 5 0 27 398 6 1 0 0 0 5 4 5 0 0 0 569 76 -0.763 11.173 -9.932 0.063 0.606 0.581 0.090 -0.030 -0.149 ATOM 33 CA C5 55 19.277 24.048 -9.531 0.40 4.00 1mbd_ C5 55 2.3796 0 9 4 35 4 3 17 4 0 0 8 14 4 183 0 2 3 0 40 236 2 0 0 569 67 -3.417 11.664 -12.475 0.163 1.329 0.349 0.031 0.147 0.407 ATOM 34 CA C6 56 17.803 26.393 -11.995 0.41 4.00 1mbd_ C6 56 2.8573 23 57 0 0 5 10 0 4 3 0 19 184 24 5 0 0 32 35 155 10 0 0 4 569 85 -5.706 9.583 -10.570 0.034 0.916 0.226 0.056 -0.020 0.285 ATOM 35 CA C7 57 16.027 28.189 -9.145 0.42 4.00 1mbd_ C7 57 2.4133 0 7 16 71 0 4 17 122 248 0 4 0 0 0 0 12 0 0 14 54 0 0 0 569 53 -5.572 11.848 -7.711 0.250 1.028 0.262 0.222 -0.026 0.134 ATOM 36 CA CD1 58 19.403 29.427 -7.925 0.43 4.00 1mbd_ CD1 58 0.0000 0 0 0 0 0 0 0 569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569 6 -7.161 15.014 -8.605 1.366 1.090 1.727 0.536 -0.944 0.067 ATOM 37 CA CD2 59 20.956 32.253 -9.895 0.44 4.00 1mbd_ CD2 59 2.9808 21 35 3 2 0 187 0 0 0 0 97 21 12 2 0 8 47 77 5 46 2 0 3 569 24 -3.776 16.291 -5.814 0.704 0.652 1.351 -0.286 -0.661 0.739 ATOM 38 CA CD4 61 24.618 28.281 -8.163 0.46 4.00 1mbd_ CD4 61 1.2974 0 0 43 17 3 0 9 448 18 18 0 0 0 0 0 0 0 0 0 10 0 0 3 569 0 0.363 18.839 0.777 1.659 0.637 4.160 0.009 -0.353 0.401 ATOM 39 CA E1 74 32.099 25.833 -3.965 0.58 4.00 1mbd_ E1 74 1.8176 10 3 0 0 0 0 0 0 0 0 273 46 202 0 0 5 4 21 5 0 0 0 0 569 1 -1.900 18.219 3.606 1.692 1.249 2.599 0.170 -0.995 -0.401 ATOM 40 CA E2 75 32.445 27.626 -0.686 0.59 4.00 1mbd_ E2 75 2.5002 38 190 1 0 0 188 2 2 3 0 30 5 4 7 0 0 66 13 0 20 0 0 0 569 9 -4.154 16.265 1.476 0.891 0.848 1.261 0.263 -0.593 0.180 ATOM 41 CA E3 76 29.282 29.739 -1.318 0.60 4.00 1mbd_ E3 76 2.9278 11 54 8 0 0 14 4 3 4 0 6 3 7 139 0 6 41 82 13 169 4 0 0 569 54 -1.354 13.883 0.684 0.527 0.651 0.934 -0.037 -0.566 0.448 ATOM 42 CA E4 77 27.237 26.547 -1.842 0.61 4.00 1mbd_ E4 77 2.1096 8 0 268 113 77 0 3 83 5 4 5 0 0 0 0 0 4 0 0 0 0 0 0 569 23 -0.737 13.161 4.298 0.982 0.501 0.819 -0.020 -0.745 0.058 ATOM 43 CA E5 78 28.439 25.233 1.497 0.62 4.00 1mbd_ E5 78 2.4836 6 59 0 17 10 1 1 4 0 0 22 9 3 40 0 17 10 0 86 285 0 0 0 569 13 -4.352 12.549 4.959 0.878 0.832 0.513 0.194 -0.293 -0.351 ATOM 44 CA E6 79 27.430 28.578 3.066 0.63 4.00 1mbd_ E6 79 2.4735 54 311 11 4 1 5 0 0 0 8 21 34 13 2 0 12 15 14 3 60 0 0 0 569 57 -4.621 10.161 2.130 0.227 0.555 0.207 0.049 -0.098 -0.112 ATOM 45 CA E7 80 23.853 28.281 1.749 0.64 4.00 1mbd_ E7 80 0.4713 0 0 8 4 0 0 0 0 1 0 0 0 0 28 0 527 0 0 0 0 0 0 0 569 56 -1.394 8.367 3.018 0.206 0.568 0.179 -0.076 -0.079 0.120 ATOM 46 CA E8 81 23.748 24.717 3.092 0.65 4.00 1mbd_ E8 81 1.3893 398 114 7 4 0 5 8 0 0 0 22 10 0 0 0 0 0 0 0 0 0 0 0 569 55 -2.636 7.808 6.530 0.337 0.799 0.125 -0.239 -0.092 -0.019 ATOM 47 CA E9 82 24.428 26.117 6.569 0.66 4.00 1mbd_ E9 82 2.9876 42 34 30 16 18 0 8 2 0 0 22 26 16 23 1 1 55 11 12 252 0 0 0 569 59 -5.818 6.254 5.269 0.210 0.981 0.108 -0.243 0.063 -0.223 ATOM 48 CA E10 83 21.723 28.835 6.044 0.67 4.00 1mbd_ E10 83 1.7632 0 13 18 3 6 0 0 0 0 0 2 76 4 1 0 0 0 0 104 342 0 0 0 569 80 -3.889 3.904 3.040 0.159 0.669 0.129 -0.270 0.091 -0.088 ATOM 49 CA E11 84 19.188 26.042 5.204 0.68 4.00 1mbd_ E11 84 0.8814 0 0 457 21 89 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569 58 -1.488 2.763 5.721 0.175 0.933 0.408 -0.361 -0.001 0.134 ATOM 50 CA E12 85 20.083 23.630 7.977 0.69 4.00 1mbd_ E12 85 2.6295 14 87 100 205 41 0 41 63 0 0 7 7 0 0 3 0 1 0 0 0 0 0 0 569 50 -4.257 2.356 8.233 0.326 1.332 0.201 -0.495 -0.019 0.034 ATOM 51 CA E13 86 20.252 26.375 10.636 0.70 4.00 1mbd_ E13 86 3.1665 100 67 7 0 0 0 5 0 8 0 56 102 80 2 0 19 5 82 3 29 0 3 0 569 65 -6.037 0.0005 5.937 0.239 0.978 0.166 -0.431 0.022 0.048 ATOM 52 CA E14 87 16.647 27.519 9.795 0.71 4.00 1mbd_ E14 87 2.3307 70 291 0 21 0 0 10 38 5 0 93 9 0 10 0 0 0 0 8 9 3 0 1 569 49 -2.868 -1.997 5.302 0.266 1.142 0.424 -0.430 0.071 0.136 ATOM 53 CA E15 88 15.450 23.868 9.657 0.72 4.00 1mbd_ E15 88 1.7723 0 0 67 316 56 0 6 118 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 569 47 -2.371 -2.263 9.018 0.353 1.625 0.510 -0.686 -0.157 0.335 ATOM 54 CA E16 89 16.934 23.206 13.045 0.73 4.00 1mbd_ E16 89 2.9453 210 30 14 6 8 0 2 0 4 0 79 65 33 9 8 6 5 75 15 0 0 0 0 569 51 -5.817 -3.666 9.417 0.393 1.338 0.211 -0.658 -0.059 0.115 ATOM 55 CA E17 90 15.349 26.174 14.636 0.74 4.00 1mbd_ E17 90 3.2419 31 12 12 31 15 0 7 0 0 0 16 17 78 25 0 4 168 96 19 35 0 2 0 569 46 -5.042 -6.245 6.811 0.344 1.026 0.265 -0.343 -0.105 0.169 ATOM 56 CA E18 91 11.960 24.897 13.331 0.75 4.00 1mbd_ E18 91 2.3828 75 299 40 17 54 1 8 16 3 0 27 19 0 1 7 0 0 0 0 0 0 0 0 569 10 -1.886 -7.322 8.579 0.351 1.797 0.744 -0.350 -0.160 0.475 ATOM 57 CA E19 92 12.457 21.423 14.605 0.76 4.00 1mbd_ E19 92 2.1970 1 69 229 115 127 0 9 0 3 0 1 7 3 0 5 0 0 0 0 0 0 0 0 569 11 -3.755 -7.836 11.786 0.682 2.302 0.521 -0.625 -0.337 0.541 ATOM 58 CA E20 93 13.430 22.463 18.148 0.77 4.00 1mbd_ E20 93 3.1389 65 57 13 6 4 0 0 0 0 0 60 19 63 17 5 14 14 35 6 189 2 0 0 569 25 -6.152 -10.129 10.117 0.289 1.131 0.530 -0.196 -0.023 0.377 ATOM 59 CA EF1 94 9.996 24.193 18.414 0.78 4.00 1mbd_ EF1 94 2.8246 2 18 12 58 0 0 4 0 0 0 39 5 91 40 0 224 10 10 2 51 3 0 0 569 19 -10.252 -12.307 6.804 1.832 0.767 1.628 -1.091 -0.295 0.411 ATOM 60 CA F-4 106 5.111 25.434 17.642 0.81 4.00 1mbd_ F(-4) 106 2.9485 16 49 24 0 0 0 4 0 0 3 14 17 137 16 8 27 0 201 4 28 0 7 13 569 16 -9.266 -10.158 4.594 2.761 0.328 1.826 -0.551 1.096 -0.062 ATOM 61 CA F-3 107 6.813 27.063 14.674 0.82 4.00 1mbd_ F(-3) 107 2.4663 0 15 48 247 122 0 53 17 0 0 3 4 0 1 0 50 2 3 2 2 0 0 2 569 7 -11.672 -10.485 2.470 2.986 2.335 1.172 -2.091 -1.244 0.927 ATOM 62 CA F-2 108 4.404 29.530 13.472 0.83 4.00 1mbd_ F(-2) 108 3.2892 12 58 40 13 0 70 3 0 3 0 43 12 26 14 1 0 51 32 13 174 0 0 4 569 26 -14.369 -8.598 3.675 2.047 4.373 0.860 -2.945 -0.041 0.149 ATOM 63 CA F-1 109 6.766 32.441 13.804 0.84 4.00 1mbd_ F(-1) 109 3.0847 199 122 14 9 0 10 7 0 5 0 46 38 26 28 8 9 21 13 3 11 0 0 1 569 12 -12.254 -5.759 4.336 1.405 3.446 1.395 -2.031 0.329 -0.749 ATOM 64 CA F0 110 9.589 30.727 12.163 0.85 4.00 1mbd_ F0 110 3.2078 21 167 10 53 7 3 13 4 12 0 9 134 11 27 5 30 41 9 0 12 0 0 0 569 29 -10.841 -5.776 1.177 1.081 1.582 1.355 -1.124 -0.212 0.631 ATOM 65 CA F1 111 7.618 29.487 9.238 0.86 4.00 1mbd_ F1 111 2.1704 0 14 35 303 28 0 21 110 38 0 2 0 1 0 0 0 0 16 0 0 0 0 0 569 28 -14.013 -6.247 -0.675 1.152 1.895 1.482 -1.321 -0.282 0.354 ATOM 66 CA F2 112 5.866 32.594 8.300 0.87 4.00 1mbd_ F2 112 2.6943 14 176 6 5 0 0 3 0 0 0 167 8 11 9 6 23 12 25 3 100 0 0 0 569 27 -15.218 -2.847 0.109 0.572 2.645 0.925 -0.979 0.077 -0.213 ATOM 67 CA F3 113 8.862 34.519 6.793 0.88 4.00 1mbd_ F3 113 3.1594 5 80 2 0 0 47 0 0 0 0 27 29 12 43 0 56 55 39 11 163 0 0 0 569 40 -11.982 -1.394 -0.832 0.494 1.214 0.764 -0.638 -0.108 -0.076 ATOM 68 CA F4 114 10.130 31.408 5.123 0.89 4.00 1mbd_ F4 114 0.6208 0 0 4 520 7 0 3 24 4 0 0 0 0 0 0 0 0 2 0 5 0 0 0 569 37 -12.043 -3.127 -4.107 0.511 1.066 0.912 -0.577 -0.074 -0.127 ATOM 69 CA F5 115 6.876 30.536 3.308 0.90 4.00 1mbd_ F5 115 1.5967 64 112 13 0 0 0 0 0 0 0 358 0 0 5 0 0 0 0 6 11 0 0 0 569 35 -15.467 -1.839 -4.823 0.271 2.480 0.949 -0.457 -0.164 -0.493 ATOM 70 CA F6 116 6.447 34.104 2.387 0.91 4.00 1mbd_ F6 116 3.2329 4 32 41 5 2 7 0 0 0 0 32 33 23 42 0 12 152 128 14 34 2 4 0 569 34 -14.491 1.656 -4.136 0.300 1.947 0.790 0.090 -0.206 -0.510 ATOM 71 CA F7 117 9.871 34.299 0.585 0.92 4.00 1mbd_ F7 117 2.6896 0 0 9 279 26 0 4 11 9 0 63 21 18 42 0 0 14 15 9 49 0 0 0 569 41 -11.417 1.470 -6.259 0.408 1.039 0.482 -0.078 -0.248 -0.273 ATOM 72 CA F8 118 9.623 30.850 -0.894 0.93 4.00 1mbd_ F8 118 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569 0 0 0 0 0 0 0 569 21 -13.170 0.037 -9.168 0.883 2.495 0.833 -0.368 -0.597 -0.431 ATOM 73 CA F9 119 6.144 31.544 -2.363 0.94 4.00 1mbd_ F9 119 2.6910 9 249 19 7 36 0 0 11 3 0 35 7 0 6 111 3 9 5 4 54 0 0 0 569 5 -15.731 2.548 -9.308 0.922 4.989 1.223 1.143 -0.334 0.387 ATOM 74 CA FG1 120 6.663 35.031 -3.533 0.95 4.00 1mbd_ FG1 120 3.6370 27 31 5 2 0 10 0 13 61 0 18 55 30 60 2 63 57 99 7 24 3 2 0 569 4 -13.842 5.220 -8.533 4.189 2.087 1.434 1.857 -1.100 -0.090 ATOM 75 CA FG2 121 10.361 35.718 -4.148 0.96 4.00 1mbd_ FG2 121 2.4747 0 6 2 4 7 0 10 16 4 0 8 23 39 7 0 0 43 12 98 290 0 0 0 569 2 -11.116 5.240 -10.040 1.255 3.405 4.441 0.052 -1.715 1.729 ATOM 76 CA FG' 122 12.019 32.380 -4.759 0.97 4.00 1mbd_ FG(2b) 122 1.8580 112 11 0 341 0 0 2 15 0 0 4 0 7 0 0 50 4 0 0 24 0 0 0 569 75 -7.664 2.349 -10.790 0.197 0.712 0.252 -0.186 0.088 -0.200 ATOM 77 CA FG4 126 9.601 27.139 -4.763 0.99 4.00 1mbd_ FG4 126 1.0377 0 1 427 4 121 0 0 4 0 0 0 9 0 0 0 0 0 0 0 0 0 0 4 569 74 -6.014 -0.341 -12.761 0.195 1.032 0.545 -0.158 -0.037 -0.583 ATOM 78 CA G1 127 6.904 24.566 -5.439 1.00 4.00 1mbd_ G1 127 2.1129 11 10 10 3 0 57 0 0 0 0 35 46 5 4 0 0 4 350 0 27 0 7 0 569 43 -4.445 -3.372 -11.230 0.605 0.778 0.629 -0.524 -0.157 -0.131 ATOM 79 CA G2 128 5.779 22.433 -2.608 1.01 4.00 1mbd_ G2 128 2.1646 12 38 30 3 17 367 0 4 0 0 8 9 8 3 2 7 0 26 9 27 0 0 0 569 71 -1.152 -2.552 -12.710 0.364 0.196 0.504 0.025 -0.072 -0.196 ATOM 80 CA G3 129 7.044 19.354 -4.587 1.02 4.00 1mbd_ G3 129 3.0813 22 91 133 3 0 18 0 0 2 0 16 0 12 20 5 17 134 38 0 54 2 0 0 569 88 -0.921 0.335 -10.350 0.075 0.103 0.364 -0.038 -0.009 -0.064 ATOM 81 CA G4 130 10.607 20.648 -4.408 1.03 4.00 1mbd_ G4 130 2.0637 0 8 0 0 0 0 9 12 78 0 7 0 338 60 0 35 7 4 4 0 0 7 0 569 86 -1.157 -1.939 -7.335 0.177 0.085 0.442 -0.111 -0.077 0.017 ATOM 82 CA G5 131 10.238 20.748 -0.659 1.04 4.00 1mbd_ G5 131 0.6207 0 0 5 46 0 0 0 506 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569 70 2.080 -3.648 -8.204 0.239 0.119 0.393 0.032 -0.218 -0.001 ATOM 83 CA G6 132 9.288 17.090 -0.915 1.05 4.00 1mbd_ G6 132 2.7737 39 3 16 2 0 32 4 0 2 0 0 7 22 20 0 0 60 34 95 232 0 0 1 569 87 3.807 -0.322 -8.358 0.173 0.242 0.135 -0.097 -0.060 -0.031 ATOM 84 CA G7 133 12.451 16.459 -2.870 1.06 4.00 1mbd_ G7 133 2.6706 4 13 53 275 34 4 2 61 13 0 0 0 19 14 0 0 42 0 20 16 0 0 0 569 84 2.529 0.700 -4.966 0.166 0.295 0.159 -0.162 0.011 0.032 ATOM 85 CA G8 134 14.825 18.197 -0.316 1.07 4.00 1mbd_ G8 134 1.6645 0 1 38 366 62 0 15 77 0 0 0 11 0 0 0 0 0 0 0 0 0 0 0 569 69 3.629 -2.670 -3.601 0.351 0.349 0.371 -0.261 -0.267 0.222 ATOM 86 CA G9 135 12.949 16.265 2.407 1.08 4.00 1mbd_ G9 135 2.7692 187 61 7 9 4 2 4 0 0 0 151 13 12 0 9 3 11 0 59 35 0 0 0 569 62 7.129 -2.143 -4.855 0.255 0.299 0.594 -0.037 -0.253 0.121 ATOM 87 CA G10 136 13.910 12.964 0.676 1.09 4.00 1mbd_ G10 136 3.1359 20 34 0 2 0 0 0 8 4 0 10 23 106 58 0 134 90 46 0 30 0 2 1 569 64 7.284 1.325 -3.374 0.386 0.474 0.324 -0.335 -0.156 0.118 ATOM 88 CA G11 137 17.642 14.221 0.270 1.10 4.00 1mbd_ G11 137 3.0025 14 105 111 7 40 8 23 0 0 0 30 7 19 10 173 8 9 2 0 2 0 0 0 569 63 6.004 0.038 -0.027 0.382 0.384 0.290 -0.225 -0.194 0.115 ATOM 89 CA G12 138 17.700 15.052 4.094 1.11 4.00 1mbd_ G12 138 1.8521 0 7 17 291 149 0 10 85 0 0 0 6 0 0 0 0 0 0 2 0 0 0 0 569 45 8.711 -2.584 0.276 0.604 0.300 0.358 -0.016 -0.049 -0.090 ATOM 90 CA G13 139 16.533 11.588 5.002 1.12 4.00 1mbd_ G13 139 2.8848 10 24 137 199 78 11 10 6 0 0 4 23 4 25 0 8 12 0 4 12 3 0 0 569 44 11.315 -0.008 -0.603 0.359 0.458 0.494 0.065 -0.021 -0.172 ATOM 91 CA G14 140 18.916 9.878 2.476 1.13 4.00 1mbd_ G14 140 3.0895 21 21 231 0 74 0 4 0 4 0 27 24 7 12 21 29 18 23 5 44 0 0 4 569 60 9.936 2.314 2.018 0.275 0.433 0.359 0.037 -0.135 -0.098 ATOM 92 CA G15 141 21.936 11.776 3.974 1.14 4.00 1mbd_ G15 141 2.2991 9 24 278 4 10 0 0 19 34 0 20 142 0 0 8 0 18 0 2 0 0 0 0 569 61 9.888 -0.399 4.658 0.516 0.455 0.419 0.205 -0.329 -0.027 ATOM 93 CA G16 142 20.964 11.203 7.562 1.15 4.00 1mbd_ G16 142 1.6942 0 3 67 372 61 2 43 11 0 0 0 2 0 0 0 4 0 0 0 1 0 3 0 569 15 13.360 -1.429 3.809 0.850 1.502 0.929 0.862 -0.499 -0.144 ATOM 94 CA G17 143 20.703 7.455 6.739 1.16 4.00 1mbd_ G17 143 2.2899 45 332 0 4 4 23 3 0 0 0 27 3 4 29 0 16 8 13 0 57 0 0 0 569 8 14.381 1.750 3.636 0.678 5.742 1.389 1.109 -0.031 2.135 ATOM 95 CA G18 144 24.155 7.532 5.149 1.17 4.00 1mbd_ G18 144 3.6725 20 112 23 7 41 5 14 5 0 0 69 28 15 18 17 44 77 11 51 12 0 0 0 569 3 13.037 1.546 6.448 0.795 13.110 6.611 -0.176 -0.727 8.885 ATOM 96 CA G19 145 25.811 9.360 7.949 1.18 4.00 1mbd_ G19 145 2.7892 13 42 27 15 3 0 15 13 10 0 0 4 13 11 0 276 9 2 34 75 0 4 4 569 95 11.169 -9.132 2.689 0.198 0.254 0.021 -0.060 0.044 -0.034 ATOM 97 CA H5 158 13.279 7.522 9.984 1.28 4.00 1mbd_ H5 158 2.8601 6 23 14 8 11 4 0 7 0 0 21 6 15 200 2 174 17 19 7 31 2 1 1 569 98 9.741 -12.409 1.529 0.244 0.260 0.196 -0.030 -0.015 -0.176 ATOM 98 CA H6 159 9.455 7.338 10.463 1.29 4.00 1mbd_ H6 159 2.6691 45 310 21 10 5 0 5 2 0 0 29 20 13 9 22 10 23 27 7 12 0 0 0 569 99 6.939 -12.238 4.083 0.240 0.166 0.212 -0.135 0.011 -0.078 ATOM 99 CA H7 160 9.630 10.189 13.057 1.30 4.00 1mbd_ H7 160 1.4388 9 378 3 4 3 4 0 0 4 0 146 9 1 0 1 0 3 4 0 0 0 0 0 569 93 5.938 -8.682 3.093 0.267 0.233 0.209 -0.153 0.062 -0.030 ATOM 100 CA H8 161 11.836 12.401 10.745 1.31 4.00 1mbd_ H8 161 2.4111 0 7 28 118 2 0 50 83 48 227 1 0 0 0 0 0 0 4 0 0 0 0 0 569 94 5.981 -9.587 -0.543 0.219 0.673 0.178 -0.147 0.018 -0.058 ATOM 101 CA H9 162 9.468 11.783 7.860 1.32 4.00 1mbd_ H9 162 3.0025 36 30 2 4 0 0 0 0 0 0 26 20 29 115 0 13 59 193 18 19 2 3 1 569 96 3.609 -12.437 0.169 0.182 0.493 0.263 -0.101 0.017 -0.217 ATOM 102 CA H10 163 6.558 12.868 10.119 1.33 4.00 1mbd_ H10 163 1.7853 3 51 18 7 4 4 0 0 0 0 9 0 3 3 3 12 14 16 15 406 0 0 0 569 92 1.289 -10.210 2.166 0.254 0.294 0.307 -0.095 0.053 -0.038 ATOM 103 CA H11 164 8.277 16.049 11.161 1.34 4.00 1mbd_ H11 164 2.5633 12 100 81 93 3 0 4 209 3 0 2 12 3 0 44 2 0 0 0 0 0 0 0 569 73 1.204 -7.508 -0.521 0.264 0.546 0.403 -0.119 0.035 0.151 ATOM 104 CA H12 165 9.235 16.978 7.576 1.35 4.00 1mbd_ H12 165 2.4134 0 9 113 254 13 0 32 73 51 4 7 7 0 0 0 3 3 0 0 0 0 0 0 569 77 0.594 -10.107 -3.184 0.250 0.899 0.227 -0.268 -0.055 0.132 ATOM 105 CA H13 166 5.592 16.247 6.415 1.36 4.00 1mbd_ H13 166 3.1773 37 166 8 4 1 2 0 0 2 0 84 31 16 7 34 6 50 89 16 16 0 0 0 569 72 -2.353 -11.421 -1.197 0.218 0.655 0.354 -0.175 0.034 0.056 ATOM 106 CA H14 167 4.325 18.686 9.186 1.37 4.00 1mbd_ H14 167 3.4608 101 91 92 55 18 0 10 4 4 0 44 19 45 20 0 9 38 4 9 7 0 0 0 569 33 -3.741 -7.943 -0.756 0.256 0.632 1.231 -0.104 -0.011 0.214 ATOM 107 CA H15 168 6.717 21.384 7.921 1.38 4.00 1mbd_ H15 168 1.8329 0 3 335 65 93 0 7 50 0 0 0 11 0 4 0 0 0 0 0 0 0 0 0 569 36 -3.317 -7.087 -4.411 0.311 1.015 1.318 -0.310 -0.331 0.803 ATOM 108 CA H16 169 5.413 20.842 4.323 1.39 4.00 1mbd_ H16 169 2.9962 30 196 56 11 32 0 4 31 6 0 111 14 0 12 21 0 2 0 41 2 0 0 0 569 39 -4.896 -10.358 -5.380 0.446 1.307 0.736 -0.535 -0.156 0.644 ATOM 109 CA H17 170 1.727 20.798 5.466 1.40 4.00 1mbd_ H17 170 3.3022 29 96 5 12 17 0 0 5 10 0 55 116 88 0 0 42 11 58 5 20 0 0 0 569 32 -7.932 -9.588 -3.328 0.319 1.169 1.369 -0.398 -0.182 0.635 ATOM 110 CA H18 171 2.139 24.103 7.297 1.41 4.00 1mbd_ H18 171 2.4407 16 242 170 17 6 4 15 0 3 0 4 14 4 3 0 0 9 53 6 4 0 0 0 569 20 -8.269 -6.070 -4.667 0.392 1.457 2.633 -0.412 -0.574 1.194 ATOM 111 CA H19 172 3.968 25.820 4.517 1.42 4.00 1mbd_ H19 172 1.5759 16 4 8 383 108 0 33 5 0 0 0 0 0 0 2 7 0 0 0 4 0 0 0 569 31 -8.058 -7.285 -8.181 0.604 2.298 1.925 -0.973 -0.665 1.740 ATOM 112 CA H20 173 1.403 24.433 1.954 1.43 4.00 1mbd_ H20 173 3.1623 32 175 17 10 30 1 0 26 0 0 54 111 5 13 1 4 12 3 8 58 0 0 8 569 30 -10.695 -9.865 -7.549 0.542 2.100 1.581 -0.837 -0.455 1.336 ATOM 113 CA H21 174 -1.409 26.135 4.032 1.44 4.00 1mbd_ H21 174 3.0988 6 94 0 1 0 6 0 2 2 0 159 12 8 11 4 96 48 12 32 60 0 0 17 569 17 -13.366 -7.424 -7.280 0.759 1.833 2.056 -0.746 -0.556 0.971 ATOM 114 CA H22 175 0.430 29.444 3.764 1.45 4.00 1mbd_ H22 175 2.7301 29 51 9 10 4 0 0 0 5 0 6 4 11 25 0 17 40 6 43 285 0 0 24 569 18 -12.392 -5.493 -10.275 0.688 2.265 2.997 -0.540 -0.372 2.036 ATOM 115 CA H23 176 1.077 29.108 0.020 1.46 4.00 1mbd_ H23 176 1.6228 8 9 0 52 4 0 31 3 407 0 0 0 0 0 2 5 5 4 0 0 0 0 39 569 _END_