USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 66 SER OG : rot -110:sc= 0.962 USER MOD Set 1.2: A 96 TYR OH : rot -3:sc= 1.19 USER MOD Set 2.1: A 62 TYR OH : rot 180:sc= 0.616 USER MOD Set 2.2: A 86 ASN : amide:sc= 0.783 K(o=1.4,f=-4.9!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -108:sc= -0.884 (180deg=-3.88!) USER MOD Single : A 45 TYR OH : rot 26:sc= 0.8 USER MOD Single : A 56 SER OG : rot 104:sc= 0.343 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -37:sc= 0.237 USER MOD Single : A 63 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.024) USER MOD Single : A 64 TYR OH : rot 30:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0256) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 82 ASN : amide:sc= 0.733 K(o=0.73,f=-6.7!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 74:sc= 0.0856 USER MOD Single : A 90 THR OG1 : rot 180:sc=-0.00655 USER MOD Single : A 98 TYR OH : rot 149:sc= -0.228 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.716 0.557 -6.949 1.00 44.35 N ATOM 75 CA PHE A 39 -16.011 0.794 -5.686 1.00 13.54 C ATOM 76 C PHE A 39 -14.601 0.176 -5.714 1.00 30.01 C ATOM 77 O PHE A 39 -14.446 -1.044 -5.615 1.00 65.02 O ATOM 78 CB PHE A 39 -16.808 0.216 -4.506 1.00 32.20 C ATOM 79 CG PHE A 39 -18.145 0.881 -4.275 1.00 13.43 C ATOM 80 CD1 PHE A 39 -19.289 0.429 -4.918 1.00 55.35 C ATOM 81 CD2 PHE A 39 -18.252 1.961 -3.409 1.00 13.15 C ATOM 82 CE1 PHE A 39 -20.510 1.037 -4.700 1.00 74.33 C ATOM 83 CE2 PHE A 39 -19.471 2.572 -3.188 1.00 42.41 C ATOM 84 CZ PHE A 39 -20.600 2.112 -3.836 1.00 21.22 C ATOM 0 HA PHE A 39 -15.915 1.872 -5.557 1.00 13.54 H new ATOM 0 HB2 PHE A 39 -16.969 -0.848 -4.678 1.00 32.20 H new ATOM 0 HB3 PHE A 39 -16.209 0.305 -3.600 1.00 32.20 H new ATOM 0 HD1 PHE A 39 -19.224 -0.408 -5.597 1.00 55.35 H new ATOM 0 HD2 PHE A 39 -17.372 2.328 -2.902 1.00 13.15 H new ATOM 0 HE1 PHE A 39 -21.393 0.673 -5.204 1.00 74.33 H new ATOM 0 HE2 PHE A 39 -19.541 3.409 -2.509 1.00 42.41 H new ATOM 0 HZ PHE A 39 -21.553 2.592 -3.668 1.00 21.22 H new ATOM 94 N THR A 40 -13.579 1.023 -5.856 1.00 11.50 N ATOM 95 CA THR A 40 -12.184 0.553 -5.936 1.00 63.50 C ATOM 96 C THR A 40 -11.311 1.101 -4.799 1.00 32.13 C ATOM 97 O THR A 40 -11.526 2.212 -4.307 1.00 61.00 O ATOM 98 CB THR A 40 -11.517 0.954 -7.273 1.00 74.03 C ATOM 99 OG1 THR A 40 -11.401 2.386 -7.364 1.00 41.24 O ATOM 100 CG2 THR A 40 -12.311 0.428 -8.469 1.00 42.13 C ATOM 0 H THR A 40 -13.685 2.036 -5.918 1.00 11.50 H new ATOM 0 HA THR A 40 -12.246 -0.532 -5.856 1.00 63.50 H new ATOM 0 HB THR A 40 -10.523 0.507 -7.294 1.00 74.03 H new ATOM 0 HG1 THR A 40 -10.976 2.626 -8.214 1.00 41.24 H new ATOM 0 HG21 THR A 40 -11.817 0.726 -9.394 1.00 42.13 H new ATOM 0 HG22 THR A 40 -12.364 -0.660 -8.421 1.00 42.13 H new ATOM 0 HG23 THR A 40 -13.319 0.842 -8.447 1.00 42.13 H new ATOM 108 N VAL A 41 -10.318 0.312 -4.396 1.00 34.13 N ATOM 109 CA VAL A 41 -9.316 0.739 -3.408 1.00 60.22 C ATOM 110 C VAL A 41 -7.924 0.841 -4.049 1.00 71.44 C ATOM 111 O VAL A 41 -7.471 -0.096 -4.708 1.00 53.23 O ATOM 112 CB VAL A 41 -9.249 -0.253 -2.219 1.00 4.40 C ATOM 113 CG1 VAL A 41 -8.089 0.089 -1.280 1.00 54.05 C ATOM 114 CG2 VAL A 41 -10.576 -0.269 -1.460 1.00 21.13 C ATOM 0 H VAL A 41 -10.181 -0.638 -4.740 1.00 34.13 H new ATOM 0 HA VAL A 41 -9.620 1.720 -3.042 1.00 60.22 H new ATOM 0 HB VAL A 41 -9.069 -1.251 -2.620 1.00 4.40 H new ATOM 0 HG11 VAL A 41 -8.066 -0.623 -0.455 1.00 54.05 H new ATOM 0 HG12 VAL A 41 -7.149 0.038 -1.829 1.00 54.05 H new ATOM 0 HG13 VAL A 41 -8.225 1.096 -0.886 1.00 54.05 H new ATOM 0 HG21 VAL A 41 -10.511 -0.971 -0.629 1.00 21.13 H new ATOM 0 HG22 VAL A 41 -10.788 0.729 -1.077 1.00 21.13 H new ATOM 0 HG23 VAL A 41 -11.376 -0.577 -2.133 1.00 21.13 H new ATOM 124 N LYS A 42 -7.240 1.964 -3.855 1.00 32.41 N ATOM 125 CA LYS A 42 -5.900 2.139 -4.421 1.00 73.45 C ATOM 126 C LYS A 42 -4.819 1.900 -3.363 1.00 33.42 C ATOM 127 O LYS A 42 -4.871 2.452 -2.266 1.00 0.21 O ATOM 128 CB LYS A 42 -5.726 3.539 -5.018 1.00 12.25 C ATOM 129 CG LYS A 42 -4.494 3.659 -5.923 1.00 3.03 C ATOM 130 CD LYS A 42 -3.522 4.747 -5.473 1.00 51.12 C ATOM 131 CE LYS A 42 -2.358 4.875 -6.453 1.00 2.11 C ATOM 132 NZ LYS A 42 -1.565 6.118 -6.246 1.00 15.42 N ATOM 0 H LYS A 42 -7.583 2.760 -3.317 1.00 32.41 H new ATOM 0 HA LYS A 42 -5.790 1.401 -5.216 1.00 73.45 H new ATOM 0 HB2 LYS A 42 -6.617 3.796 -5.591 1.00 12.25 H new ATOM 0 HB3 LYS A 42 -5.647 4.265 -4.209 1.00 12.25 H new ATOM 0 HG2 LYS A 42 -3.973 2.702 -5.946 1.00 3.03 H new ATOM 0 HG3 LYS A 42 -4.819 3.869 -6.942 1.00 3.03 H new ATOM 0 HD2 LYS A 42 -4.046 5.700 -5.397 1.00 51.12 H new ATOM 0 HD3 LYS A 42 -3.142 4.512 -4.479 1.00 51.12 H new ATOM 0 HE2 LYS A 42 -1.703 4.010 -6.348 1.00 2.11 H new ATOM 0 HE3 LYS A 42 -2.744 4.861 -7.472 1.00 2.11 H new ATOM 0 HZ1 LYS A 42 -1.751 6.782 -7.024 1.00 15.42 H new ATOM 0 HZ2 LYS A 42 -1.837 6.557 -5.344 1.00 15.42 H new ATOM 0 HZ3 LYS A 42 -0.552 5.884 -6.225 1.00 15.42 H new ATOM 146 N VAL A 43 -3.833 1.083 -3.704 1.00 61.31 N ATOM 147 CA VAL A 43 -2.731 0.775 -2.794 1.00 10.21 C ATOM 148 C VAL A 43 -1.434 1.470 -3.245 1.00 24.24 C ATOM 149 O VAL A 43 -0.913 1.186 -4.325 1.00 74.11 O ATOM 150 CB VAL A 43 -2.497 -0.754 -2.710 1.00 23.02 C ATOM 151 CG1 VAL A 43 -1.506 -1.091 -1.601 1.00 3.35 C ATOM 152 CG2 VAL A 43 -3.820 -1.493 -2.502 1.00 32.10 C ATOM 0 H VAL A 43 -3.771 0.617 -4.609 1.00 61.31 H new ATOM 0 HA VAL A 43 -3.006 1.147 -1.807 1.00 10.21 H new ATOM 0 HB VAL A 43 -2.069 -1.085 -3.656 1.00 23.02 H new ATOM 0 HG11 VAL A 43 -1.358 -2.170 -1.561 1.00 3.35 H new ATOM 0 HG12 VAL A 43 -0.554 -0.601 -1.803 1.00 3.35 H new ATOM 0 HG13 VAL A 43 -1.898 -0.743 -0.645 1.00 3.35 H new ATOM 0 HG21 VAL A 43 -3.633 -2.565 -2.446 1.00 32.10 H new ATOM 0 HG22 VAL A 43 -4.283 -1.156 -1.574 1.00 32.10 H new ATOM 0 HG23 VAL A 43 -4.488 -1.285 -3.337 1.00 32.10 H new ATOM 162 N GLU A 44 -0.920 2.376 -2.410 1.00 73.01 N ATOM 163 CA GLU A 44 0.321 3.102 -2.712 1.00 74.31 C ATOM 164 C GLU A 44 1.514 2.539 -1.932 1.00 42.33 C ATOM 165 O GLU A 44 1.435 2.299 -0.726 1.00 32.33 O ATOM 166 CB GLU A 44 0.190 4.589 -2.356 1.00 65.32 C ATOM 167 CG GLU A 44 -0.805 5.373 -3.200 1.00 11.34 C ATOM 168 CD GLU A 44 -0.760 6.867 -2.907 1.00 20.34 C ATOM 169 OE1 GLU A 44 0.248 7.512 -3.248 1.00 32.41 O ATOM 170 OE2 GLU A 44 -1.732 7.405 -2.343 1.00 14.32 O ATOM 0 H GLU A 44 -1.344 2.627 -1.517 1.00 73.01 H new ATOM 0 HA GLU A 44 0.492 2.981 -3.782 1.00 74.31 H new ATOM 0 HB2 GLU A 44 -0.102 4.671 -1.309 1.00 65.32 H new ATOM 0 HB3 GLU A 44 1.170 5.056 -2.451 1.00 65.32 H new ATOM 0 HG2 GLU A 44 -0.594 5.206 -4.256 1.00 11.34 H new ATOM 0 HG3 GLU A 44 -1.811 4.998 -3.013 1.00 11.34 H new ATOM 177 N TYR A 45 2.620 2.343 -2.633 1.00 0.35 N ATOM 178 CA TYR A 45 3.872 1.909 -2.014 1.00 65.41 C ATOM 179 C TYR A 45 4.855 3.084 -1.966 1.00 15.43 C ATOM 180 O TYR A 45 5.515 3.399 -2.956 1.00 21.12 O ATOM 181 CB TYR A 45 4.453 0.728 -2.800 1.00 40.22 C ATOM 182 CG TYR A 45 3.458 -0.407 -2.949 1.00 55.31 C ATOM 183 CD1 TYR A 45 2.548 -0.417 -4.001 1.00 52.01 C ATOM 184 CD2 TYR A 45 3.408 -1.450 -2.029 1.00 11.02 C ATOM 185 CE1 TYR A 45 1.619 -1.429 -4.131 1.00 54.31 C ATOM 186 CE2 TYR A 45 2.483 -2.469 -2.157 1.00 15.04 C ATOM 187 CZ TYR A 45 1.590 -2.453 -3.210 1.00 33.24 C ATOM 188 OH TYR A 45 0.666 -3.464 -3.346 1.00 54.21 O ATOM 0 H TYR A 45 2.680 2.478 -3.642 1.00 0.35 H new ATOM 0 HA TYR A 45 3.686 1.578 -0.992 1.00 65.41 H new ATOM 0 HB2 TYR A 45 4.763 1.069 -3.788 1.00 40.22 H new ATOM 0 HB3 TYR A 45 5.346 0.362 -2.294 1.00 40.22 H new ATOM 0 HD1 TYR A 45 2.569 0.381 -4.728 1.00 52.01 H new ATOM 0 HD2 TYR A 45 4.103 -1.463 -1.202 1.00 11.02 H new ATOM 0 HE1 TYR A 45 0.917 -1.418 -4.952 1.00 54.31 H new ATOM 0 HE2 TYR A 45 2.459 -3.274 -1.437 1.00 15.04 H new ATOM 0 HH TYR A 45 0.412 -3.550 -4.289 1.00 54.21 H new ATOM 198 N VAL A 46 4.945 3.733 -0.808 1.00 62.52 N ATOM 199 CA VAL A 46 5.614 5.032 -0.698 1.00 4.24 C ATOM 200 C VAL A 46 6.806 5.001 0.274 1.00 51.12 C ATOM 201 O VAL A 46 6.887 4.143 1.151 1.00 52.24 O ATOM 202 CB VAL A 46 4.602 6.116 -0.237 1.00 72.15 C ATOM 203 CG1 VAL A 46 3.424 6.222 -1.214 1.00 11.31 C ATOM 204 CG2 VAL A 46 4.096 5.821 1.174 1.00 45.51 C ATOM 0 H VAL A 46 4.563 3.382 0.070 1.00 62.52 H new ATOM 0 HA VAL A 46 6.001 5.274 -1.688 1.00 4.24 H new ATOM 0 HB VAL A 46 5.123 7.073 -0.225 1.00 72.15 H new ATOM 0 HG11 VAL A 46 2.731 6.988 -0.867 1.00 11.31 H new ATOM 0 HG12 VAL A 46 3.795 6.490 -2.203 1.00 11.31 H new ATOM 0 HG13 VAL A 46 2.908 5.263 -1.267 1.00 11.31 H new ATOM 0 HG21 VAL A 46 3.389 6.593 1.476 1.00 45.51 H new ATOM 0 HG22 VAL A 46 3.601 4.850 1.187 1.00 45.51 H new ATOM 0 HG23 VAL A 46 4.937 5.809 1.867 1.00 45.51 H new ATOM 214 N ASP A 47 7.735 5.946 0.111 1.00 55.42 N ATOM 215 CA ASP A 47 8.926 6.012 0.964 1.00 44.04 C ATOM 216 C ASP A 47 8.640 6.767 2.275 1.00 22.11 C ATOM 217 O ASP A 47 7.491 7.088 2.588 1.00 50.11 O ATOM 218 CB ASP A 47 10.072 6.688 0.206 1.00 75.55 C ATOM 219 CG ASP A 47 9.892 8.193 0.099 1.00 74.10 C ATOM 220 OD1 ASP A 47 8.883 8.641 -0.483 1.00 32.33 O ATOM 221 OD2 ASP A 47 10.751 8.931 0.620 1.00 5.10 O ATOM 0 H ASP A 47 7.687 6.674 -0.601 1.00 55.42 H new ATOM 0 HA ASP A 47 9.213 4.993 1.223 1.00 44.04 H new ATOM 0 HB2 ASP A 47 11.014 6.473 0.711 1.00 75.55 H new ATOM 0 HB3 ASP A 47 10.142 6.262 -0.795 1.00 75.55 H new ATOM 226 N ALA A 48 9.697 7.062 3.029 1.00 75.40 N ATOM 227 CA ALA A 48 9.568 7.725 4.332 1.00 13.02 C ATOM 228 C ALA A 48 9.063 9.179 4.227 1.00 11.43 C ATOM 229 O ALA A 48 8.647 9.768 5.230 1.00 30.13 O ATOM 230 CB ALA A 48 10.899 7.673 5.075 1.00 15.21 C ATOM 0 H ALA A 48 10.659 6.852 2.761 1.00 75.40 H new ATOM 0 HA ALA A 48 8.810 7.178 4.893 1.00 13.02 H new ATOM 0 HB1 ALA A 48 10.796 8.167 6.041 1.00 15.21 H new ATOM 0 HB2 ALA A 48 11.190 6.634 5.228 1.00 15.21 H new ATOM 0 HB3 ALA A 48 11.664 8.181 4.488 1.00 15.21 H new ATOM 236 N ASP A 49 9.110 9.765 3.031 1.00 23.30 N ATOM 237 CA ASP A 49 8.568 11.114 2.813 1.00 61.33 C ATOM 238 C ASP A 49 7.129 11.061 2.278 1.00 24.02 C ATOM 239 O ASP A 49 6.477 12.094 2.108 1.00 22.12 O ATOM 240 CB ASP A 49 9.474 11.915 1.869 1.00 32.23 C ATOM 241 CG ASP A 49 10.744 12.378 2.565 1.00 0.25 C ATOM 242 OD1 ASP A 49 10.678 13.366 3.327 1.00 74.23 O ATOM 243 OD2 ASP A 49 11.803 11.745 2.388 1.00 11.10 O ATOM 0 H ASP A 49 9.514 9.333 2.200 1.00 23.30 H new ATOM 0 HA ASP A 49 8.541 11.622 3.777 1.00 61.33 H new ATOM 0 HB2 ASP A 49 9.735 11.301 1.007 1.00 32.23 H new ATOM 0 HB3 ASP A 49 8.930 12.781 1.491 1.00 32.23 H new ATOM 248 N GLY A 50 6.634 9.852 2.032 1.00 45.40 N ATOM 249 CA GLY A 50 5.242 9.671 1.634 1.00 2.02 C ATOM 250 C GLY A 50 4.998 9.839 0.139 1.00 71.21 C ATOM 251 O GLY A 50 3.916 10.267 -0.272 1.00 52.41 O ATOM 0 H GLY A 50 7.172 8.988 2.101 1.00 45.40 H new ATOM 0 HA2 GLY A 50 4.915 8.676 1.936 1.00 2.02 H new ATOM 0 HA3 GLY A 50 4.624 10.387 2.175 1.00 2.02 H new ATOM 255 N ALA A 51 5.995 9.502 -0.673 1.00 24.02 N ATOM 256 CA ALA A 51 5.857 9.538 -2.138 1.00 32.20 C ATOM 257 C ALA A 51 6.062 8.139 -2.727 1.00 45.30 C ATOM 258 O ALA A 51 7.069 7.485 -2.451 1.00 33.24 O ATOM 259 CB ALA A 51 6.855 10.523 -2.737 1.00 5.40 C ATOM 0 H ALA A 51 6.913 9.199 -0.347 1.00 24.02 H new ATOM 0 HA ALA A 51 4.850 9.871 -2.387 1.00 32.20 H new ATOM 0 HB1 ALA A 51 6.743 10.540 -3.821 1.00 5.40 H new ATOM 0 HB2 ALA A 51 6.668 11.519 -2.337 1.00 5.40 H new ATOM 0 HB3 ALA A 51 7.869 10.214 -2.482 1.00 5.40 H new ATOM 265 N GLU A 52 5.106 7.665 -3.529 1.00 75.22 N ATOM 266 CA GLU A 52 5.164 6.290 -4.034 1.00 15.44 C ATOM 267 C GLU A 52 6.428 6.053 -4.873 1.00 63.33 C ATOM 268 O GLU A 52 6.703 6.752 -5.849 1.00 1.51 O ATOM 269 CB GLU A 52 3.893 5.914 -4.812 1.00 12.51 C ATOM 270 CG GLU A 52 3.746 6.654 -6.119 1.00 13.44 C ATOM 271 CD GLU A 52 2.487 6.281 -6.886 1.00 53.40 C ATOM 272 OE1 GLU A 52 1.413 6.853 -6.598 1.00 72.14 O ATOM 273 OE2 GLU A 52 2.561 5.415 -7.787 1.00 13.42 O ATOM 0 H GLU A 52 4.296 8.201 -3.839 1.00 75.22 H new ATOM 0 HA GLU A 52 5.217 5.631 -3.168 1.00 15.44 H new ATOM 0 HB2 GLU A 52 3.901 4.842 -5.009 1.00 12.51 H new ATOM 0 HB3 GLU A 52 3.022 6.117 -4.189 1.00 12.51 H new ATOM 0 HG2 GLU A 52 3.738 7.726 -5.922 1.00 13.44 H new ATOM 0 HG3 GLU A 52 4.616 6.451 -6.743 1.00 13.44 H new ATOM 280 N ILE A 53 7.198 5.070 -4.447 1.00 4.34 N ATOM 281 CA ILE A 53 8.485 4.743 -5.058 1.00 32.52 C ATOM 282 C ILE A 53 8.377 3.513 -5.960 1.00 44.01 C ATOM 283 O ILE A 53 9.382 3.006 -6.462 1.00 35.21 O ATOM 284 CB ILE A 53 9.524 4.455 -3.952 1.00 43.14 C ATOM 285 CG1 ILE A 53 8.949 3.410 -2.975 1.00 3.00 C ATOM 286 CG2 ILE A 53 9.909 5.741 -3.223 1.00 32.41 C ATOM 287 CD1 ILE A 53 9.829 3.109 -1.788 1.00 13.31 C ATOM 0 H ILE A 53 6.952 4.468 -3.662 1.00 4.34 H new ATOM 0 HA ILE A 53 8.794 5.595 -5.663 1.00 32.52 H new ATOM 0 HB ILE A 53 10.431 4.054 -4.404 1.00 43.14 H new ATOM 0 HG12 ILE A 53 7.983 3.762 -2.614 1.00 3.00 H new ATOM 0 HG13 ILE A 53 8.767 2.484 -3.520 1.00 3.00 H new ATOM 0 HG21 ILE A 53 10.642 5.515 -2.448 1.00 32.41 H new ATOM 0 HG22 ILE A 53 10.338 6.447 -3.933 1.00 32.41 H new ATOM 0 HG23 ILE A 53 9.022 6.180 -2.766 1.00 32.41 H new ATOM 0 HD11 ILE A 53 9.345 2.364 -1.156 1.00 13.31 H new ATOM 0 HD12 ILE A 53 10.788 2.723 -2.134 1.00 13.31 H new ATOM 0 HD13 ILE A 53 9.991 4.022 -1.214 1.00 13.31 H new ATOM 299 N ALA A 54 7.154 3.038 -6.168 1.00 51.24 N ATOM 300 CA ALA A 54 6.939 1.770 -6.870 1.00 42.53 C ATOM 301 C ALA A 54 5.571 1.731 -7.560 1.00 34.33 C ATOM 302 O ALA A 54 4.681 2.516 -7.224 1.00 12.42 O ATOM 303 CB ALA A 54 7.066 0.611 -5.882 1.00 52.10 C ATOM 0 H ALA A 54 6.299 3.505 -5.865 1.00 51.24 H new ATOM 0 HA ALA A 54 7.700 1.676 -7.645 1.00 42.53 H new ATOM 0 HB1 ALA A 54 6.906 -0.332 -6.405 1.00 52.10 H new ATOM 0 HB2 ALA A 54 8.063 0.617 -5.441 1.00 52.10 H new ATOM 0 HB3 ALA A 54 6.320 0.721 -5.095 1.00 52.10 H new ATOM 309 N PRO A 55 5.388 0.834 -8.550 1.00 55.55 N ATOM 310 CA PRO A 55 4.084 0.634 -9.198 1.00 32.13 C ATOM 311 C PRO A 55 2.975 0.310 -8.193 1.00 1.53 C ATOM 312 O PRO A 55 3.086 -0.625 -7.396 1.00 12.40 O ATOM 313 CB PRO A 55 4.321 -0.551 -10.134 1.00 50.11 C ATOM 314 CG PRO A 55 5.785 -0.524 -10.406 1.00 13.54 C ATOM 315 CD PRO A 55 6.429 -0.034 -9.136 1.00 20.00 C ATOM 0 HA PRO A 55 3.747 1.535 -9.711 1.00 32.13 H new ATOM 0 HB2 PRO A 55 4.021 -1.490 -9.669 1.00 50.11 H new ATOM 0 HB3 PRO A 55 3.744 -0.452 -11.054 1.00 50.11 H new ATOM 0 HG2 PRO A 55 6.151 -1.515 -10.673 1.00 13.54 H new ATOM 0 HG3 PRO A 55 6.015 0.137 -11.242 1.00 13.54 H new ATOM 0 HD2 PRO A 55 6.689 -0.858 -8.471 1.00 20.00 H new ATOM 0 HD3 PRO A 55 7.348 0.517 -9.336 1.00 20.00 H new ATOM 323 N SER A 56 1.908 1.086 -8.251 1.00 52.21 N ATOM 324 CA SER A 56 0.792 0.954 -7.310 1.00 51.24 C ATOM 325 C SER A 56 -0.300 0.025 -7.854 1.00 52.32 C ATOM 326 O SER A 56 -0.367 -0.249 -9.058 1.00 34.32 O ATOM 327 CB SER A 56 0.197 2.338 -7.010 1.00 74.23 C ATOM 328 OG SER A 56 1.127 3.176 -6.333 1.00 11.02 O ATOM 0 H SER A 56 1.783 1.824 -8.944 1.00 52.21 H new ATOM 0 HA SER A 56 1.179 0.513 -6.392 1.00 51.24 H new ATOM 0 HB2 SER A 56 -0.108 2.813 -7.943 1.00 74.23 H new ATOM 0 HB3 SER A 56 -0.700 2.224 -6.401 1.00 74.23 H new ATOM 0 HG SER A 56 1.489 3.837 -6.960 1.00 11.02 H new ATOM 334 N ASP A 57 -1.159 -0.457 -6.961 1.00 42.22 N ATOM 335 CA ASP A 57 -2.272 -1.335 -7.341 1.00 14.34 C ATOM 336 C ASP A 57 -3.627 -0.653 -7.115 1.00 13.54 C ATOM 337 O ASP A 57 -3.728 0.360 -6.421 1.00 4.42 O ATOM 338 CB ASP A 57 -2.228 -2.644 -6.539 1.00 55.13 C ATOM 339 CG ASP A 57 -1.070 -3.544 -6.927 1.00 51.30 C ATOM 340 OD1 ASP A 57 -1.077 -4.072 -8.059 1.00 20.23 O ATOM 341 OD2 ASP A 57 -0.170 -3.762 -6.091 1.00 32.05 O ATOM 0 H ASP A 57 -1.109 -0.256 -5.962 1.00 42.22 H new ATOM 0 HA ASP A 57 -2.162 -1.553 -8.403 1.00 14.34 H new ATOM 0 HB2 ASP A 57 -2.157 -2.410 -5.477 1.00 55.13 H new ATOM 0 HB3 ASP A 57 -3.164 -3.184 -6.685 1.00 55.13 H new ATOM 346 N THR A 58 -4.666 -1.210 -7.719 1.00 1.04 N ATOM 347 CA THR A 58 -6.042 -0.776 -7.458 1.00 0.32 C ATOM 348 C THR A 58 -6.973 -1.988 -7.399 1.00 64.33 C ATOM 349 O THR A 58 -7.338 -2.564 -8.428 1.00 64.45 O ATOM 350 CB THR A 58 -6.554 0.229 -8.524 1.00 22.30 C ATOM 351 OG1 THR A 58 -5.768 1.436 -8.486 1.00 61.32 O ATOM 352 CG2 THR A 58 -8.023 0.575 -8.298 1.00 51.33 C ATOM 0 H THR A 58 -4.588 -1.968 -8.397 1.00 1.04 H new ATOM 0 HA THR A 58 -6.042 -0.263 -6.496 1.00 0.32 H new ATOM 0 HB THR A 58 -6.455 -0.244 -9.501 1.00 22.30 H new ATOM 0 HG1 THR A 58 -6.098 2.063 -9.163 1.00 61.32 H new ATOM 0 HG21 THR A 58 -8.352 1.281 -9.061 1.00 51.33 H new ATOM 0 HG22 THR A 58 -8.624 -0.332 -8.360 1.00 51.33 H new ATOM 0 HG23 THR A 58 -8.144 1.024 -7.312 1.00 51.33 H new ATOM 360 N LEU A 59 -7.353 -2.363 -6.183 1.00 12.24 N ATOM 361 CA LEU A 59 -8.122 -3.583 -5.942 1.00 2.11 C ATOM 362 C LEU A 59 -9.618 -3.387 -6.224 1.00 13.21 C ATOM 363 O LEU A 59 -10.267 -2.517 -5.644 1.00 3.22 O ATOM 364 CB LEU A 59 -7.914 -4.047 -4.492 1.00 3.13 C ATOM 365 CG LEU A 59 -6.454 -4.368 -4.113 1.00 72.30 C ATOM 366 CD1 LEU A 59 -6.338 -4.695 -2.628 1.00 44.50 C ATOM 367 CD2 LEU A 59 -5.919 -5.524 -4.958 1.00 74.02 C ATOM 0 H LEU A 59 -7.139 -1.834 -5.338 1.00 12.24 H new ATOM 0 HA LEU A 59 -7.760 -4.347 -6.630 1.00 2.11 H new ATOM 0 HB2 LEU A 59 -8.285 -3.272 -3.822 1.00 3.13 H new ATOM 0 HB3 LEU A 59 -8.522 -4.935 -4.320 1.00 3.13 H new ATOM 0 HG LEU A 59 -5.850 -3.484 -4.316 1.00 72.30 H new ATOM 0 HD11 LEU A 59 -5.299 -4.918 -2.385 1.00 44.50 H new ATOM 0 HD12 LEU A 59 -6.673 -3.841 -2.040 1.00 44.50 H new ATOM 0 HD13 LEU A 59 -6.959 -5.561 -2.396 1.00 44.50 H new ATOM 0 HD21 LEU A 59 -4.888 -5.735 -4.675 1.00 74.02 H new ATOM 0 HD22 LEU A 59 -6.530 -6.411 -4.790 1.00 74.02 H new ATOM 0 HD23 LEU A 59 -5.957 -5.252 -6.013 1.00 74.02 H new ATOM 379 N THR A 60 -10.145 -4.195 -7.140 1.00 44.11 N ATOM 380 CA THR A 60 -11.590 -4.229 -7.416 1.00 60.34 C ATOM 381 C THR A 60 -12.278 -5.301 -6.556 1.00 4.33 C ATOM 382 O THR A 60 -13.509 -5.380 -6.493 1.00 23.34 O ATOM 383 CB THR A 60 -11.875 -4.517 -8.913 1.00 53.13 C ATOM 384 OG1 THR A 60 -13.290 -4.513 -9.169 1.00 53.11 O ATOM 385 CG2 THR A 60 -11.282 -5.859 -9.345 1.00 44.31 C ATOM 0 H THR A 60 -9.596 -4.839 -7.709 1.00 44.11 H new ATOM 0 HA THR A 60 -11.991 -3.246 -7.167 1.00 60.34 H new ATOM 0 HB THR A 60 -11.401 -3.725 -9.493 1.00 53.13 H new ATOM 0 HG1 THR A 60 -13.761 -4.918 -8.411 1.00 53.11 H new ATOM 0 HG21 THR A 60 -11.500 -6.030 -10.399 1.00 44.31 H new ATOM 0 HG22 THR A 60 -10.202 -5.845 -9.195 1.00 44.31 H new ATOM 0 HG23 THR A 60 -11.721 -6.659 -8.749 1.00 44.31 H new ATOM 393 N ASP A 61 -11.458 -6.128 -5.908 1.00 24.42 N ATOM 394 CA ASP A 61 -11.931 -7.221 -5.053 1.00 44.30 C ATOM 395 C ASP A 61 -12.650 -6.703 -3.799 1.00 11.34 C ATOM 396 O ASP A 61 -12.141 -5.819 -3.110 1.00 12.24 O ATOM 397 CB ASP A 61 -10.730 -8.075 -4.644 1.00 11.25 C ATOM 398 CG ASP A 61 -9.997 -8.628 -5.851 1.00 0.32 C ATOM 399 OD1 ASP A 61 -9.218 -7.875 -6.472 1.00 15.35 O ATOM 400 OD2 ASP A 61 -10.213 -9.810 -6.198 1.00 44.45 O ATOM 0 H ASP A 61 -10.442 -6.060 -5.960 1.00 24.42 H new ATOM 0 HA ASP A 61 -12.652 -7.812 -5.618 1.00 44.30 H new ATOM 0 HB2 ASP A 61 -10.044 -7.475 -4.045 1.00 11.25 H new ATOM 0 HB3 ASP A 61 -11.067 -8.898 -4.014 1.00 11.25 H new ATOM 405 N TYR A 62 -13.827 -7.266 -3.499 1.00 60.52 N ATOM 406 CA TYR A 62 -14.589 -6.870 -2.302 1.00 43.41 C ATOM 407 C TYR A 62 -13.713 -6.905 -1.038 1.00 43.25 C ATOM 408 O TYR A 62 -13.682 -5.953 -0.266 1.00 52.01 O ATOM 409 CB TYR A 62 -15.822 -7.765 -2.107 1.00 20.42 C ATOM 410 CG TYR A 62 -16.492 -7.562 -0.756 1.00 53.22 C ATOM 411 CD1 TYR A 62 -17.057 -6.334 -0.415 1.00 5.34 C ATOM 412 CD2 TYR A 62 -16.537 -8.585 0.187 1.00 75.55 C ATOM 413 CE1 TYR A 62 -17.641 -6.134 0.823 1.00 53.31 C ATOM 414 CE2 TYR A 62 -17.127 -8.392 1.424 1.00 4.13 C ATOM 415 CZ TYR A 62 -17.676 -7.165 1.737 1.00 33.32 C ATOM 416 OH TYR A 62 -18.249 -6.969 2.976 1.00 34.23 O ATOM 0 H TYR A 62 -14.272 -7.991 -4.062 1.00 60.52 H new ATOM 0 HA TYR A 62 -14.922 -5.845 -2.462 1.00 43.41 H new ATOM 0 HB2 TYR A 62 -16.542 -7.560 -2.899 1.00 20.42 H new ATOM 0 HB3 TYR A 62 -15.526 -8.809 -2.207 1.00 20.42 H new ATOM 0 HD1 TYR A 62 -17.038 -5.525 -1.130 1.00 5.34 H new ATOM 0 HD2 TYR A 62 -16.104 -9.546 -0.051 1.00 75.55 H new ATOM 0 HE1 TYR A 62 -18.068 -5.174 1.072 1.00 53.31 H new ATOM 0 HE2 TYR A 62 -17.158 -9.198 2.142 1.00 4.13 H new ATOM 0 HH TYR A 62 -18.191 -7.797 3.498 1.00 34.23 H new ATOM 426 N HIS A 63 -13.016 -8.011 -0.813 1.00 41.53 N ATOM 427 CA HIS A 63 -12.039 -8.073 0.275 1.00 64.05 C ATOM 428 C HIS A 63 -10.690 -7.527 -0.188 1.00 31.43 C ATOM 429 O HIS A 63 -9.821 -8.281 -0.633 1.00 61.53 O ATOM 430 CB HIS A 63 -11.875 -9.502 0.808 1.00 43.01 C ATOM 431 CG HIS A 63 -12.912 -9.885 1.808 1.00 3.31 C ATOM 432 ND1 HIS A 63 -13.431 -11.154 1.911 1.00 62.01 N ATOM 433 CD2 HIS A 63 -13.504 -9.160 2.787 1.00 15.15 C ATOM 434 CE1 HIS A 63 -14.294 -11.197 2.901 1.00 25.10 C ATOM 435 NE2 HIS A 63 -14.357 -10.003 3.450 1.00 13.21 N ATOM 0 H HIS A 63 -13.104 -8.868 -1.359 1.00 41.53 H new ATOM 0 HA HIS A 63 -12.415 -7.454 1.089 1.00 64.05 H new ATOM 0 HB2 HIS A 63 -11.912 -10.200 -0.028 1.00 43.01 H new ATOM 0 HB3 HIS A 63 -10.889 -9.601 1.262 1.00 43.01 H new ATOM 0 HD2 HIS A 63 -13.336 -8.115 3.004 1.00 15.15 H new ATOM 0 HE1 HIS A 63 -14.856 -12.065 3.211 1.00 25.10 H new ATOM 0 HE2 HIS A 63 -14.946 -9.746 4.242 1.00 13.21 H new ATOM 444 N TYR A 64 -10.527 -6.211 -0.111 1.00 72.12 N ATOM 445 CA TYR A 64 -9.265 -5.591 -0.497 1.00 4.02 C ATOM 446 C TYR A 64 -8.176 -5.926 0.536 1.00 2.32 C ATOM 447 O TYR A 64 -8.084 -5.325 1.607 1.00 52.33 O ATOM 448 CB TYR A 64 -9.418 -4.066 -0.695 1.00 73.44 C ATOM 449 CG TYR A 64 -9.610 -3.256 0.581 1.00 11.33 C ATOM 450 CD1 TYR A 64 -10.816 -3.270 1.269 1.00 50.41 C ATOM 451 CD2 TYR A 64 -8.575 -2.480 1.097 1.00 5.40 C ATOM 452 CE1 TYR A 64 -10.986 -2.535 2.427 1.00 3.41 C ATOM 453 CE2 TYR A 64 -8.739 -1.745 2.254 1.00 50.44 C ATOM 454 CZ TYR A 64 -9.946 -1.777 2.916 1.00 72.00 C ATOM 455 OH TYR A 64 -10.116 -1.047 4.071 1.00 43.11 O ATOM 0 H TYR A 64 -11.243 -5.560 0.211 1.00 72.12 H new ATOM 0 HA TYR A 64 -8.960 -6.001 -1.460 1.00 4.02 H new ATOM 0 HB2 TYR A 64 -8.533 -3.694 -1.212 1.00 73.44 H new ATOM 0 HB3 TYR A 64 -10.270 -3.886 -1.351 1.00 73.44 H new ATOM 0 HD1 TYR A 64 -11.635 -3.865 0.893 1.00 50.41 H new ATOM 0 HD2 TYR A 64 -7.626 -2.453 0.582 1.00 5.40 H new ATOM 0 HE1 TYR A 64 -11.932 -2.555 2.947 1.00 3.41 H new ATOM 0 HE2 TYR A 64 -7.925 -1.148 2.638 1.00 50.44 H new ATOM 0 HH TYR A 64 -10.764 -1.498 4.651 1.00 43.11 H new ATOM 465 N VAL A 65 -7.392 -6.949 0.232 1.00 3.22 N ATOM 466 CA VAL A 65 -6.287 -7.357 1.093 1.00 73.23 C ATOM 467 C VAL A 65 -4.956 -7.205 0.345 1.00 52.02 C ATOM 468 O VAL A 65 -4.664 -7.951 -0.595 1.00 33.14 O ATOM 469 CB VAL A 65 -6.472 -8.821 1.580 1.00 60.12 C ATOM 470 CG1 VAL A 65 -5.296 -9.265 2.453 1.00 23.43 C ATOM 471 CG2 VAL A 65 -7.805 -8.972 2.329 1.00 52.23 C ATOM 0 H VAL A 65 -7.500 -7.516 -0.609 1.00 3.22 H new ATOM 0 HA VAL A 65 -6.277 -6.710 1.970 1.00 73.23 H new ATOM 0 HB VAL A 65 -6.495 -9.471 0.706 1.00 60.12 H new ATOM 0 HG11 VAL A 65 -5.453 -10.293 2.779 1.00 23.43 H new ATOM 0 HG12 VAL A 65 -4.372 -9.204 1.878 1.00 23.43 H new ATOM 0 HG13 VAL A 65 -5.224 -8.615 3.325 1.00 23.43 H new ATOM 0 HG21 VAL A 65 -7.920 -10.003 2.664 1.00 52.23 H new ATOM 0 HG22 VAL A 65 -7.814 -8.307 3.193 1.00 52.23 H new ATOM 0 HG23 VAL A 65 -8.628 -8.713 1.663 1.00 52.23 H new ATOM 481 N SER A 66 -4.158 -6.225 0.756 1.00 31.14 N ATOM 482 CA SER A 66 -2.907 -5.900 0.059 1.00 74.53 C ATOM 483 C SER A 66 -1.670 -6.426 0.798 1.00 1.43 C ATOM 484 O SER A 66 -1.750 -6.889 1.937 1.00 72.05 O ATOM 485 CB SER A 66 -2.798 -4.384 -0.149 1.00 22.34 C ATOM 486 OG SER A 66 -3.024 -3.674 1.057 1.00 14.10 O ATOM 0 H SER A 66 -4.351 -5.639 1.568 1.00 31.14 H new ATOM 0 HA SER A 66 -2.937 -6.400 -0.909 1.00 74.53 H new ATOM 0 HB2 SER A 66 -1.809 -4.140 -0.536 1.00 22.34 H new ATOM 0 HB3 SER A 66 -3.521 -4.066 -0.900 1.00 22.34 H new ATOM 0 HG SER A 66 -3.880 -3.199 1.002 1.00 14.10 H new ATOM 492 N THR A 67 -0.522 -6.350 0.130 1.00 64.43 N ATOM 493 CA THR A 67 0.742 -6.877 0.668 1.00 24.23 C ATOM 494 C THR A 67 1.913 -5.926 0.384 1.00 44.04 C ATOM 495 O THR A 67 1.983 -5.324 -0.689 1.00 50.10 O ATOM 496 CB THR A 67 1.086 -8.257 0.049 1.00 61.13 C ATOM 497 OG1 THR A 67 1.152 -8.155 -1.386 1.00 40.52 O ATOM 498 CG2 THR A 67 0.060 -9.319 0.441 1.00 3.34 C ATOM 0 H THR A 67 -0.435 -5.926 -0.793 1.00 64.43 H new ATOM 0 HA THR A 67 0.600 -6.977 1.744 1.00 24.23 H new ATOM 0 HB THR A 67 2.057 -8.561 0.440 1.00 61.13 H new ATOM 0 HG1 THR A 67 1.371 -9.031 -1.766 1.00 40.52 H new ATOM 0 HG21 THR A 67 0.333 -10.273 -0.011 1.00 3.34 H new ATOM 0 HG22 THR A 67 0.041 -9.423 1.526 1.00 3.34 H new ATOM 0 HG23 THR A 67 -0.927 -9.020 0.088 1.00 3.34 H new ATOM 506 N PRO A 68 2.857 -5.776 1.334 1.00 31.00 N ATOM 507 CA PRO A 68 4.060 -4.954 1.117 1.00 70.54 C ATOM 508 C PRO A 68 5.042 -5.584 0.111 1.00 54.32 C ATOM 509 O PRO A 68 5.700 -6.584 0.410 1.00 71.40 O ATOM 510 CB PRO A 68 4.693 -4.886 2.512 1.00 13.55 C ATOM 511 CG PRO A 68 4.230 -6.132 3.194 1.00 64.52 C ATOM 512 CD PRO A 68 2.835 -6.378 2.686 1.00 63.13 C ATOM 0 HA PRO A 68 3.814 -3.981 0.691 1.00 70.54 H new ATOM 0 HB2 PRO A 68 5.781 -4.847 2.453 1.00 13.55 H new ATOM 0 HB3 PRO A 68 4.371 -3.995 3.051 1.00 13.55 H new ATOM 0 HG2 PRO A 68 4.885 -6.972 2.963 1.00 64.52 H new ATOM 0 HG3 PRO A 68 4.237 -6.011 4.277 1.00 64.52 H new ATOM 0 HD2 PRO A 68 2.602 -7.442 2.649 1.00 63.13 H new ATOM 0 HD3 PRO A 68 2.086 -5.909 3.324 1.00 63.13 H new ATOM 520 N LYS A 69 5.138 -4.991 -1.082 1.00 14.40 N ATOM 521 CA LYS A 69 6.066 -5.476 -2.114 1.00 31.12 C ATOM 522 C LYS A 69 7.514 -5.349 -1.669 1.00 52.44 C ATOM 523 O LYS A 69 7.903 -4.410 -0.975 1.00 53.24 O ATOM 524 CB LYS A 69 5.880 -4.720 -3.437 1.00 64.41 C ATOM 525 CG LYS A 69 4.488 -4.845 -4.053 1.00 44.50 C ATOM 526 CD LYS A 69 4.414 -4.125 -5.403 1.00 23.54 C ATOM 527 CE LYS A 69 3.001 -4.111 -5.981 1.00 13.55 C ATOM 528 NZ LYS A 69 2.450 -5.477 -6.186 1.00 44.44 N ATOM 0 H LYS A 69 4.588 -4.178 -1.359 1.00 14.40 H new ATOM 0 HA LYS A 69 5.833 -6.530 -2.268 1.00 31.12 H new ATOM 0 HB2 LYS A 69 6.095 -3.665 -3.270 1.00 64.41 H new ATOM 0 HB3 LYS A 69 6.614 -5.085 -4.155 1.00 64.41 H new ATOM 0 HG2 LYS A 69 4.239 -5.898 -4.185 1.00 44.50 H new ATOM 0 HG3 LYS A 69 3.747 -4.425 -3.373 1.00 44.50 H new ATOM 0 HD2 LYS A 69 4.765 -3.100 -5.284 1.00 23.54 H new ATOM 0 HD3 LYS A 69 5.087 -4.612 -6.109 1.00 23.54 H new ATOM 0 HE2 LYS A 69 2.345 -3.556 -5.311 1.00 13.55 H new ATOM 0 HE3 LYS A 69 3.008 -3.580 -6.933 1.00 13.55 H new ATOM 0 HZ1 LYS A 69 1.518 -5.410 -6.642 1.00 44.44 H new ATOM 0 HZ2 LYS A 69 3.094 -6.024 -6.793 1.00 44.44 H new ATOM 0 HZ3 LYS A 69 2.352 -5.953 -5.267 1.00 44.44 H new ATOM 542 N ASP A 70 8.302 -6.310 -2.096 1.00 20.34 N ATOM 543 CA ASP A 70 9.707 -6.369 -1.758 1.00 65.50 C ATOM 544 C ASP A 70 10.553 -5.547 -2.752 1.00 54.11 C ATOM 545 O ASP A 70 11.060 -6.063 -3.751 1.00 12.23 O ATOM 546 CB ASP A 70 10.136 -7.838 -1.705 1.00 74.45 C ATOM 547 CG ASP A 70 9.881 -8.597 -3.001 1.00 33.14 C ATOM 548 OD1 ASP A 70 8.734 -8.586 -3.493 1.00 2.41 O ATOM 549 OD2 ASP A 70 10.826 -9.226 -3.525 1.00 63.32 O ATOM 0 H ASP A 70 7.985 -7.076 -2.690 1.00 20.34 H new ATOM 0 HA ASP A 70 9.873 -5.921 -0.778 1.00 65.50 H new ATOM 0 HB2 ASP A 70 11.199 -7.889 -1.468 1.00 74.45 H new ATOM 0 HB3 ASP A 70 9.604 -8.334 -0.893 1.00 74.45 H new ATOM 554 N ILE A 71 10.680 -4.253 -2.469 1.00 12.31 N ATOM 555 CA ILE A 71 11.355 -3.313 -3.372 1.00 10.23 C ATOM 556 C ILE A 71 12.889 -3.377 -3.228 1.00 2.41 C ATOM 557 O ILE A 71 13.427 -3.205 -2.131 1.00 54.10 O ATOM 558 CB ILE A 71 10.880 -1.859 -3.102 1.00 14.51 C ATOM 559 CG1 ILE A 71 9.348 -1.772 -3.217 1.00 64.03 C ATOM 560 CG2 ILE A 71 11.551 -0.877 -4.069 1.00 4.13 C ATOM 561 CD1 ILE A 71 8.788 -0.399 -2.911 1.00 5.34 C ATOM 0 H ILE A 71 10.322 -3.825 -1.615 1.00 12.31 H new ATOM 0 HA ILE A 71 11.091 -3.606 -4.388 1.00 10.23 H new ATOM 0 HB ILE A 71 11.171 -1.584 -2.088 1.00 14.51 H new ATOM 0 HG12 ILE A 71 9.052 -2.058 -4.226 1.00 64.03 H new ATOM 0 HG13 ILE A 71 8.900 -2.496 -2.537 1.00 64.03 H new ATOM 0 HG21 ILE A 71 11.203 0.135 -3.860 1.00 4.13 H new ATOM 0 HG22 ILE A 71 12.633 -0.922 -3.941 1.00 4.13 H new ATOM 0 HG23 ILE A 71 11.296 -1.144 -5.094 1.00 4.13 H new ATOM 0 HD11 ILE A 71 7.703 -0.418 -3.013 1.00 5.34 H new ATOM 0 HD12 ILE A 71 9.052 -0.117 -1.892 1.00 5.34 H new ATOM 0 HD13 ILE A 71 9.206 0.328 -3.608 1.00 5.34 H new ATOM 573 N PRO A 72 13.620 -3.619 -4.337 1.00 24.21 N ATOM 574 CA PRO A 72 15.092 -3.632 -4.318 1.00 13.50 C ATOM 575 C PRO A 72 15.683 -2.248 -3.991 1.00 22.21 C ATOM 576 O PRO A 72 15.704 -1.349 -4.835 1.00 50.03 O ATOM 577 CB PRO A 72 15.471 -4.070 -5.742 1.00 55.14 C ATOM 578 CG PRO A 72 14.280 -3.730 -6.577 1.00 60.12 C ATOM 579 CD PRO A 72 13.080 -3.901 -5.683 1.00 71.25 C ATOM 0 HA PRO A 72 15.485 -4.293 -3.546 1.00 13.50 H new ATOM 0 HB2 PRO A 72 16.361 -3.548 -6.092 1.00 55.14 H new ATOM 0 HB3 PRO A 72 15.690 -5.137 -5.782 1.00 55.14 H new ATOM 0 HG2 PRO A 72 14.345 -2.708 -6.951 1.00 60.12 H new ATOM 0 HG3 PRO A 72 14.214 -4.384 -7.447 1.00 60.12 H new ATOM 0 HD2 PRO A 72 12.279 -3.211 -5.948 1.00 71.25 H new ATOM 0 HD3 PRO A 72 12.669 -4.908 -5.749 1.00 71.25 H new ATOM 587 N GLY A 73 16.163 -2.087 -2.762 1.00 34.11 N ATOM 588 CA GLY A 73 16.665 -0.794 -2.308 1.00 21.22 C ATOM 589 C GLY A 73 15.765 -0.128 -1.267 1.00 70.30 C ATOM 590 O GLY A 73 16.078 0.960 -0.777 1.00 21.25 O ATOM 0 H GLY A 73 16.215 -2.831 -2.066 1.00 34.11 H new ATOM 0 HA2 GLY A 73 17.661 -0.927 -1.886 1.00 21.22 H new ATOM 0 HA3 GLY A 73 16.769 -0.130 -3.166 1.00 21.22 H new ATOM 594 N TYR A 74 14.639 -0.768 -0.939 1.00 54.25 N ATOM 595 CA TYR A 74 13.727 -0.276 0.109 1.00 21.21 C ATOM 596 C TYR A 74 13.201 -1.409 1.005 1.00 61.14 C ATOM 597 O TYR A 74 13.019 -2.542 0.562 1.00 3.21 O ATOM 598 CB TYR A 74 12.547 0.472 -0.515 1.00 45.14 C ATOM 599 CG TYR A 74 12.892 1.873 -0.973 1.00 75.51 C ATOM 600 CD1 TYR A 74 13.389 2.110 -2.250 1.00 75.30 C ATOM 601 CD2 TYR A 74 12.718 2.962 -0.125 1.00 11.01 C ATOM 602 CE1 TYR A 74 13.698 3.387 -2.668 1.00 30.12 C ATOM 603 CE2 TYR A 74 13.024 4.243 -0.536 1.00 40.15 C ATOM 604 CZ TYR A 74 13.514 4.452 -1.810 1.00 42.32 C ATOM 605 OH TYR A 74 13.820 5.730 -2.227 1.00 12.21 O ATOM 0 H TYR A 74 14.332 -1.633 -1.384 1.00 54.25 H new ATOM 0 HA TYR A 74 14.305 0.404 0.735 1.00 21.21 H new ATOM 0 HB2 TYR A 74 12.175 -0.098 -1.366 1.00 45.14 H new ATOM 0 HB3 TYR A 74 11.736 0.525 0.212 1.00 45.14 H new ATOM 0 HD1 TYR A 74 13.535 1.280 -2.925 1.00 75.30 H new ATOM 0 HD2 TYR A 74 12.337 2.802 0.873 1.00 11.01 H new ATOM 0 HE1 TYR A 74 14.083 3.553 -3.663 1.00 30.12 H new ATOM 0 HE2 TYR A 74 12.881 5.077 0.135 1.00 40.15 H new ATOM 0 HH TYR A 74 13.632 6.364 -1.504 1.00 12.21 H new ATOM 615 N LYS A 75 12.953 -1.078 2.273 1.00 65.01 N ATOM 616 CA LYS A 75 12.459 -2.051 3.263 1.00 54.43 C ATOM 617 C LYS A 75 11.180 -1.549 3.951 1.00 73.24 C ATOM 618 O LYS A 75 11.062 -0.366 4.265 1.00 32.22 O ATOM 619 CB LYS A 75 13.539 -2.304 4.322 1.00 2.34 C ATOM 620 CG LYS A 75 13.198 -3.419 5.309 1.00 33.41 C ATOM 621 CD LYS A 75 14.328 -3.659 6.308 1.00 25.12 C ATOM 622 CE LYS A 75 15.624 -4.075 5.618 1.00 31.31 C ATOM 623 NZ LYS A 75 16.718 -4.340 6.589 1.00 23.32 N ATOM 0 H LYS A 75 13.086 -0.138 2.646 1.00 65.01 H new ATOM 0 HA LYS A 75 12.226 -2.977 2.738 1.00 54.43 H new ATOM 0 HB2 LYS A 75 14.474 -2.552 3.819 1.00 2.34 H new ATOM 0 HB3 LYS A 75 13.711 -1.382 4.878 1.00 2.34 H new ATOM 0 HG2 LYS A 75 12.286 -3.161 5.847 1.00 33.41 H new ATOM 0 HG3 LYS A 75 12.996 -4.339 4.761 1.00 33.41 H new ATOM 0 HD2 LYS A 75 14.500 -2.751 6.885 1.00 25.12 H new ATOM 0 HD3 LYS A 75 14.029 -4.433 7.014 1.00 25.12 H new ATOM 0 HE2 LYS A 75 15.445 -4.970 5.022 1.00 31.31 H new ATOM 0 HE3 LYS A 75 15.935 -3.290 4.929 1.00 31.31 H new ATOM 0 HZ1 LYS A 75 17.578 -4.619 6.075 1.00 23.32 H new ATOM 0 HZ2 LYS A 75 16.908 -3.479 7.141 1.00 23.32 H new ATOM 0 HZ3 LYS A 75 16.434 -5.107 7.231 1.00 23.32 H new ATOM 637 N LEU A 76 10.230 -2.450 4.198 1.00 62.03 N ATOM 638 CA LEU A 76 8.987 -2.083 4.887 1.00 15.13 C ATOM 639 C LEU A 76 9.253 -1.669 6.344 1.00 53.41 C ATOM 640 O LEU A 76 9.821 -2.435 7.126 1.00 1.40 O ATOM 641 CB LEU A 76 7.996 -3.250 4.871 1.00 2.45 C ATOM 642 CG LEU A 76 6.657 -2.970 5.579 1.00 70.54 C ATOM 643 CD1 LEU A 76 5.776 -2.035 4.747 1.00 10.22 C ATOM 644 CD2 LEU A 76 5.937 -4.276 5.903 1.00 20.44 C ATOM 0 H LEU A 76 10.293 -3.433 3.935 1.00 62.03 H new ATOM 0 HA LEU A 76 8.561 -1.234 4.353 1.00 15.13 H new ATOM 0 HB2 LEU A 76 7.793 -3.522 3.835 1.00 2.45 H new ATOM 0 HB3 LEU A 76 8.466 -4.114 5.341 1.00 2.45 H new ATOM 0 HG LEU A 76 6.869 -2.462 6.520 1.00 70.54 H new ATOM 0 HD11 LEU A 76 4.838 -1.856 5.272 1.00 10.22 H new ATOM 0 HD12 LEU A 76 6.293 -1.088 4.595 1.00 10.22 H new ATOM 0 HD13 LEU A 76 5.569 -2.495 3.781 1.00 10.22 H new ATOM 0 HD21 LEU A 76 4.993 -4.057 6.403 1.00 20.44 H new ATOM 0 HD22 LEU A 76 5.741 -4.822 4.980 1.00 20.44 H new ATOM 0 HD23 LEU A 76 6.562 -4.883 6.558 1.00 20.44 H new ATOM 656 N ARG A 77 8.829 -0.460 6.710 1.00 54.21 N ATOM 657 CA ARG A 77 9.028 0.043 8.078 1.00 64.43 C ATOM 658 C ARG A 77 7.767 -0.087 8.950 1.00 65.42 C ATOM 659 O ARG A 77 7.867 -0.308 10.161 1.00 33.01 O ATOM 660 CB ARG A 77 9.501 1.503 8.057 1.00 30.43 C ATOM 661 CG ARG A 77 8.658 2.433 7.201 1.00 23.03 C ATOM 662 CD ARG A 77 9.128 3.887 7.306 1.00 60.40 C ATOM 663 NE ARG A 77 8.470 4.607 8.397 1.00 22.33 N ATOM 664 CZ ARG A 77 8.682 5.865 8.681 1.00 74.45 C ATOM 665 NH1 ARG A 77 9.612 6.535 8.079 1.00 12.43 N ATOM 666 NH2 ARG A 77 7.973 6.437 9.599 1.00 25.22 N ATOM 0 H ARG A 77 8.348 0.189 6.087 1.00 54.21 H new ATOM 0 HA ARG A 77 9.799 -0.583 8.527 1.00 64.43 H new ATOM 0 HB2 ARG A 77 9.511 1.882 9.079 1.00 30.43 H new ATOM 0 HB3 ARG A 77 10.529 1.532 7.696 1.00 30.43 H new ATOM 0 HG2 ARG A 77 8.704 2.111 6.161 1.00 23.03 H new ATOM 0 HG3 ARG A 77 7.615 2.365 7.510 1.00 23.03 H new ATOM 0 HD2 ARG A 77 10.207 3.907 7.459 1.00 60.40 H new ATOM 0 HD3 ARG A 77 8.930 4.399 6.364 1.00 60.40 H new ATOM 0 HE ARG A 77 7.803 4.094 8.973 1.00 22.33 H new ATOM 0 HH11 ARG A 77 10.191 6.082 7.372 1.00 12.43 H new ATOM 0 HH12 ARG A 77 9.766 7.516 8.311 1.00 12.43 H new ATOM 0 HH21 ARG A 77 7.256 5.907 10.094 1.00 25.22 H new ATOM 0 HH22 ARG A 77 8.131 7.418 9.828 1.00 25.22 H new ATOM 680 N GLU A 78 6.587 0.046 8.343 1.00 21.44 N ATOM 681 CA GLU A 78 5.327 0.014 9.099 1.00 52.31 C ATOM 682 C GLU A 78 4.123 -0.319 8.200 1.00 25.23 C ATOM 683 O GLU A 78 4.151 -0.083 6.989 1.00 23.55 O ATOM 684 CB GLU A 78 5.109 1.363 9.802 1.00 51.20 C ATOM 685 CG GLU A 78 5.079 2.555 8.849 1.00 0.10 C ATOM 686 CD GLU A 78 5.041 3.893 9.572 1.00 34.22 C ATOM 687 OE1 GLU A 78 6.117 4.396 9.962 1.00 43.51 O ATOM 688 OE2 GLU A 78 3.939 4.446 9.755 1.00 1.24 O ATOM 0 H GLU A 78 6.474 0.176 7.338 1.00 21.44 H new ATOM 0 HA GLU A 78 5.405 -0.779 9.843 1.00 52.31 H new ATOM 0 HB2 GLU A 78 4.170 1.327 10.354 1.00 51.20 H new ATOM 0 HB3 GLU A 78 5.903 1.514 10.533 1.00 51.20 H new ATOM 0 HG2 GLU A 78 5.958 2.521 8.205 1.00 0.10 H new ATOM 0 HG3 GLU A 78 4.206 2.473 8.201 1.00 0.10 H new ATOM 695 N ILE A 79 3.072 -0.875 8.810 1.00 22.42 N ATOM 696 CA ILE A 79 1.852 -1.263 8.092 1.00 34.55 C ATOM 697 C ILE A 79 0.674 -0.316 8.392 1.00 20.33 C ATOM 698 O ILE A 79 0.416 0.025 9.549 1.00 54.11 O ATOM 699 CB ILE A 79 1.450 -2.720 8.454 1.00 33.11 C ATOM 700 CG1 ILE A 79 2.450 -3.712 7.845 1.00 23.21 C ATOM 701 CG2 ILE A 79 0.025 -3.045 7.993 1.00 23.45 C ATOM 702 CD1 ILE A 79 2.463 -3.723 6.334 1.00 70.34 C ATOM 0 H ILE A 79 3.042 -1.069 9.811 1.00 22.42 H new ATOM 0 HA ILE A 79 2.075 -1.195 7.027 1.00 34.55 H new ATOM 0 HB ILE A 79 1.473 -2.812 9.540 1.00 33.11 H new ATOM 0 HG12 ILE A 79 3.450 -3.471 8.205 1.00 23.21 H new ATOM 0 HG13 ILE A 79 2.216 -4.714 8.203 1.00 23.21 H new ATOM 0 HG21 ILE A 79 -0.220 -4.072 8.264 1.00 23.45 H new ATOM 0 HG22 ILE A 79 -0.677 -2.365 8.475 1.00 23.45 H new ATOM 0 HG23 ILE A 79 -0.043 -2.929 6.911 1.00 23.45 H new ATOM 0 HD11 ILE A 79 3.195 -4.449 5.982 1.00 70.34 H new ATOM 0 HD12 ILE A 79 1.475 -3.995 5.964 1.00 70.34 H new ATOM 0 HD13 ILE A 79 2.728 -2.732 5.965 1.00 70.34 H new ATOM 714 N PRO A 80 -0.060 0.112 7.344 1.00 72.34 N ATOM 715 CA PRO A 80 -1.238 0.985 7.495 1.00 21.03 C ATOM 716 C PRO A 80 -2.450 0.252 8.109 1.00 51.14 C ATOM 717 O PRO A 80 -2.656 -0.937 7.871 1.00 24.40 O ATOM 718 CB PRO A 80 -1.534 1.420 6.053 1.00 30.11 C ATOM 719 CG PRO A 80 -0.992 0.318 5.203 1.00 50.54 C ATOM 720 CD PRO A 80 0.211 -0.221 5.934 1.00 62.51 C ATOM 0 HA PRO A 80 -1.049 1.814 8.177 1.00 21.03 H new ATOM 0 HB2 PRO A 80 -2.604 1.554 5.892 1.00 30.11 H new ATOM 0 HB3 PRO A 80 -1.055 2.371 5.820 1.00 30.11 H new ATOM 0 HG2 PRO A 80 -1.739 -0.462 5.053 1.00 50.54 H new ATOM 0 HG3 PRO A 80 -0.715 0.688 4.216 1.00 50.54 H new ATOM 0 HD2 PRO A 80 0.319 -1.296 5.790 1.00 62.51 H new ATOM 0 HD3 PRO A 80 1.133 0.242 5.583 1.00 62.51 H new ATOM 728 N HIS A 81 -3.260 0.975 8.887 1.00 12.12 N ATOM 729 CA HIS A 81 -4.402 0.371 9.600 1.00 64.14 C ATOM 730 C HIS A 81 -5.429 -0.268 8.642 1.00 44.54 C ATOM 731 O HIS A 81 -6.193 -1.148 9.036 1.00 43.41 O ATOM 732 CB HIS A 81 -5.090 1.422 10.489 1.00 61.51 C ATOM 733 CG HIS A 81 -5.869 2.462 9.734 1.00 45.31 C ATOM 734 ND1 HIS A 81 -5.301 3.605 9.212 1.00 41.41 N ATOM 735 CD2 HIS A 81 -7.186 2.525 9.416 1.00 62.32 C ATOM 736 CE1 HIS A 81 -6.228 4.321 8.610 1.00 30.01 C ATOM 737 NE2 HIS A 81 -7.379 3.691 8.718 1.00 3.14 N ATOM 0 H HIS A 81 -3.151 1.977 9.043 1.00 12.12 H new ATOM 0 HA HIS A 81 -4.002 -0.430 10.222 1.00 64.14 H new ATOM 0 HB2 HIS A 81 -5.762 0.912 11.179 1.00 61.51 H new ATOM 0 HB3 HIS A 81 -4.332 1.921 11.093 1.00 61.51 H new ATOM 0 HD2 HIS A 81 -7.941 1.795 9.665 1.00 62.32 H new ATOM 0 HE1 HIS A 81 -6.071 5.266 8.112 1.00 30.01 H new ATOM 0 HE2 HIS A 81 -8.270 4.017 8.344 1.00 3.14 H new ATOM 746 N ASN A 82 -5.445 0.177 7.387 1.00 61.35 N ATOM 747 CA ASN A 82 -6.421 -0.314 6.400 1.00 2.10 C ATOM 748 C ASN A 82 -5.792 -1.292 5.390 1.00 40.04 C ATOM 749 O ASN A 82 -6.256 -1.405 4.259 1.00 61.24 O ATOM 750 CB ASN A 82 -7.053 0.872 5.658 1.00 13.21 C ATOM 751 CG ASN A 82 -6.028 1.767 4.981 1.00 43.43 C ATOM 752 OD1 ASN A 82 -4.922 1.962 5.479 1.00 4.12 O ATOM 753 ND2 ASN A 82 -6.383 2.309 3.836 1.00 31.11 N ATOM 0 H ASN A 82 -4.797 0.876 7.024 1.00 61.35 H new ATOM 0 HA ASN A 82 -7.189 -0.862 6.946 1.00 2.10 H new ATOM 0 HB2 ASN A 82 -7.749 0.495 4.908 1.00 13.21 H new ATOM 0 HB3 ASN A 82 -7.635 1.465 6.363 1.00 13.21 H new ATOM 0 HD21 ASN A 82 -5.732 2.912 3.334 1.00 31.11 H new ATOM 0 HD22 ASN A 82 -7.310 2.126 3.451 1.00 31.11 H new ATOM 760 N ALA A 83 -4.754 -2.016 5.811 1.00 73.51 N ATOM 761 CA ALA A 83 -4.075 -2.985 4.934 1.00 4.12 C ATOM 762 C ALA A 83 -4.988 -4.165 4.544 1.00 74.03 C ATOM 763 O ALA A 83 -4.802 -4.786 3.494 1.00 12.34 O ATOM 764 CB ALA A 83 -2.804 -3.497 5.606 1.00 71.33 C ATOM 0 H ALA A 83 -4.362 -1.954 6.751 1.00 73.51 H new ATOM 0 HA ALA A 83 -3.816 -2.464 4.012 1.00 4.12 H new ATOM 0 HB1 ALA A 83 -2.309 -4.213 4.950 1.00 71.33 H new ATOM 0 HB2 ALA A 83 -2.134 -2.660 5.802 1.00 71.33 H new ATOM 0 HB3 ALA A 83 -3.061 -3.984 6.547 1.00 71.33 H new ATOM 770 N THR A 84 -5.966 -4.477 5.395 1.00 62.34 N ATOM 771 CA THR A 84 -6.891 -5.594 5.144 1.00 31.03 C ATOM 772 C THR A 84 -8.333 -5.221 5.515 1.00 5.31 C ATOM 773 O THR A 84 -8.573 -4.546 6.520 1.00 23.45 O ATOM 774 CB THR A 84 -6.499 -6.864 5.948 1.00 63.32 C ATOM 775 OG1 THR A 84 -6.581 -6.604 7.359 1.00 71.24 O ATOM 776 CG2 THR A 84 -5.087 -7.330 5.601 1.00 14.45 C ATOM 0 H THR A 84 -6.142 -3.975 6.265 1.00 62.34 H new ATOM 0 HA THR A 84 -6.824 -5.806 4.077 1.00 31.03 H new ATOM 0 HB THR A 84 -7.200 -7.654 5.678 1.00 63.32 H new ATOM 0 HG1 THR A 84 -6.333 -7.412 7.855 1.00 71.24 H new ATOM 0 HG21 THR A 84 -4.845 -8.220 6.181 1.00 14.45 H new ATOM 0 HG22 THR A 84 -5.032 -7.564 4.538 1.00 14.45 H new ATOM 0 HG23 THR A 84 -4.375 -6.539 5.836 1.00 14.45 H new ATOM 784 N GLY A 85 -9.296 -5.650 4.699 1.00 24.31 N ATOM 785 CA GLY A 85 -10.701 -5.424 5.027 1.00 31.23 C ATOM 786 C GLY A 85 -11.654 -5.650 3.855 1.00 13.32 C ATOM 787 O GLY A 85 -11.369 -6.427 2.943 1.00 51.52 O ATOM 0 H GLY A 85 -9.133 -6.146 3.823 1.00 24.31 H new ATOM 0 HA2 GLY A 85 -10.984 -6.086 5.845 1.00 31.23 H new ATOM 0 HA3 GLY A 85 -10.820 -4.402 5.388 1.00 31.23 H new ATOM 791 N ASN A 86 -12.802 -4.975 3.897 1.00 64.14 N ATOM 792 CA ASN A 86 -13.817 -5.071 2.846 1.00 33.13 C ATOM 793 C ASN A 86 -14.137 -3.687 2.259 1.00 65.33 C ATOM 794 O ASN A 86 -14.236 -2.701 2.989 1.00 11.32 O ATOM 795 CB ASN A 86 -15.090 -5.715 3.406 1.00 74.21 C ATOM 796 CG ASN A 86 -15.644 -4.991 4.622 1.00 75.23 C ATOM 797 OD1 ASN A 86 -14.914 -4.352 5.375 1.00 64.31 O ATOM 798 ND2 ASN A 86 -16.937 -5.098 4.835 1.00 2.21 N ATOM 0 H ASN A 86 -13.055 -4.346 4.659 1.00 64.14 H new ATOM 0 HA ASN A 86 -13.422 -5.695 2.044 1.00 33.13 H new ATOM 0 HB2 ASN A 86 -15.851 -5.737 2.626 1.00 74.21 H new ATOM 0 HB3 ASN A 86 -14.878 -6.750 3.673 1.00 74.21 H new ATOM 0 HD21 ASN A 86 -17.360 -4.643 5.644 1.00 2.21 H new ATOM 0 HD22 ASN A 86 -17.517 -5.636 4.191 1.00 2.21 H new ATOM 805 N ILE A 87 -14.289 -3.612 0.940 1.00 11.03 N ATOM 806 CA ILE A 87 -14.598 -2.348 0.279 1.00 51.41 C ATOM 807 C ILE A 87 -16.001 -1.862 0.660 1.00 32.14 C ATOM 808 O ILE A 87 -17.011 -2.287 0.086 1.00 62.51 O ATOM 809 CB ILE A 87 -14.489 -2.447 -1.265 1.00 52.52 C ATOM 810 CG1 ILE A 87 -13.078 -2.899 -1.682 1.00 13.23 C ATOM 811 CG2 ILE A 87 -14.836 -1.104 -1.911 1.00 71.14 C ATOM 812 CD1 ILE A 87 -12.846 -2.907 -3.181 1.00 32.12 C ATOM 0 H ILE A 87 -14.204 -4.409 0.309 1.00 11.03 H new ATOM 0 HA ILE A 87 -13.855 -1.629 0.624 1.00 51.41 H new ATOM 0 HB ILE A 87 -15.203 -3.193 -1.613 1.00 52.52 H new ATOM 0 HG12 ILE A 87 -12.345 -2.241 -1.216 1.00 13.23 H new ATOM 0 HG13 ILE A 87 -12.900 -3.901 -1.293 1.00 13.23 H new ATOM 0 HG21 ILE A 87 -14.755 -1.190 -2.995 1.00 71.14 H new ATOM 0 HG22 ILE A 87 -15.855 -0.825 -1.644 1.00 71.14 H new ATOM 0 HG23 ILE A 87 -14.145 -0.340 -1.555 1.00 71.14 H new ATOM 0 HD11 ILE A 87 -11.828 -3.237 -3.390 1.00 32.12 H new ATOM 0 HD12 ILE A 87 -13.553 -3.588 -3.655 1.00 32.12 H new ATOM 0 HD13 ILE A 87 -12.990 -1.902 -3.577 1.00 32.12 H new ATOM 824 N THR A 88 -16.055 -0.996 1.660 1.00 23.31 N ATOM 825 CA THR A 88 -17.311 -0.396 2.113 1.00 74.11 C ATOM 826 C THR A 88 -17.480 1.017 1.541 1.00 54.30 C ATOM 827 O THR A 88 -18.590 1.550 1.475 1.00 73.40 O ATOM 828 CB THR A 88 -17.362 -0.346 3.654 1.00 3.33 C ATOM 829 OG1 THR A 88 -16.292 0.473 4.157 1.00 61.20 O ATOM 830 CG2 THR A 88 -17.247 -1.757 4.242 1.00 13.33 C ATOM 0 H THR A 88 -15.235 -0.687 2.182 1.00 23.31 H new ATOM 0 HA THR A 88 -18.129 -1.018 1.751 1.00 74.11 H new ATOM 0 HB THR A 88 -18.318 0.084 3.952 1.00 3.33 H new ATOM 0 HG1 THR A 88 -16.495 1.417 3.988 1.00 61.20 H new ATOM 0 HG21 THR A 88 -17.285 -1.702 5.330 1.00 13.33 H new ATOM 0 HG22 THR A 88 -18.073 -2.370 3.881 1.00 13.33 H new ATOM 0 HG23 THR A 88 -16.302 -2.204 3.934 1.00 13.33 H new ATOM 838 N ASP A 89 -16.362 1.609 1.122 1.00 50.32 N ATOM 839 CA ASP A 89 -16.348 2.928 0.479 1.00 2.03 C ATOM 840 C ASP A 89 -15.391 2.932 -0.724 1.00 55.33 C ATOM 841 O ASP A 89 -14.493 2.093 -0.814 1.00 73.52 O ATOM 842 CB ASP A 89 -15.926 4.010 1.485 1.00 70.45 C ATOM 843 CG ASP A 89 -16.885 4.124 2.656 1.00 14.33 C ATOM 844 OD1 ASP A 89 -17.984 4.688 2.475 1.00 24.21 O ATOM 845 OD2 ASP A 89 -16.550 3.645 3.762 1.00 73.00 O ATOM 0 H ASP A 89 -15.437 1.189 1.218 1.00 50.32 H new ATOM 0 HA ASP A 89 -17.356 3.146 0.127 1.00 2.03 H new ATOM 0 HB2 ASP A 89 -14.927 3.784 1.859 1.00 70.45 H new ATOM 0 HB3 ASP A 89 -15.865 4.971 0.975 1.00 70.45 H new ATOM 850 N THR A 90 -15.586 3.868 -1.649 1.00 71.23 N ATOM 851 CA THR A 90 -14.703 3.980 -2.824 1.00 51.20 C ATOM 852 C THR A 90 -13.650 5.083 -2.642 1.00 44.00 C ATOM 853 O THR A 90 -13.885 6.080 -1.954 1.00 61.31 O ATOM 854 CB THR A 90 -15.490 4.244 -4.132 1.00 61.24 C ATOM 855 OG1 THR A 90 -14.580 4.366 -5.237 1.00 73.21 O ATOM 856 CG2 THR A 90 -16.354 5.499 -4.033 1.00 75.24 C ATOM 0 H THR A 90 -16.337 4.557 -1.616 1.00 71.23 H new ATOM 0 HA THR A 90 -14.203 3.015 -2.909 1.00 51.20 H new ATOM 0 HB THR A 90 -16.154 3.395 -4.293 1.00 61.24 H new ATOM 0 HG1 THR A 90 -15.085 4.531 -6.060 1.00 73.21 H new ATOM 0 HG21 THR A 90 -16.889 5.647 -4.971 1.00 75.24 H new ATOM 0 HG22 THR A 90 -17.071 5.384 -3.221 1.00 75.24 H new ATOM 0 HG23 THR A 90 -15.719 6.363 -3.837 1.00 75.24 H new ATOM 864 N GLY A 91 -12.491 4.896 -3.270 1.00 54.04 N ATOM 865 CA GLY A 91 -11.390 5.851 -3.138 1.00 40.23 C ATOM 866 C GLY A 91 -10.581 5.673 -1.855 1.00 63.21 C ATOM 867 O GLY A 91 -10.013 6.633 -1.332 1.00 13.51 O ATOM 0 H GLY A 91 -12.289 4.098 -3.872 1.00 54.04 H new ATOM 0 HA2 GLY A 91 -10.725 5.747 -3.995 1.00 40.23 H new ATOM 0 HA3 GLY A 91 -11.792 6.864 -3.167 1.00 40.23 H new ATOM 871 N ILE A 92 -10.529 4.443 -1.347 1.00 54.52 N ATOM 872 CA ILE A 92 -9.726 4.125 -0.159 1.00 43.54 C ATOM 873 C ILE A 92 -8.255 3.923 -0.555 1.00 34.12 C ATOM 874 O ILE A 92 -7.962 3.223 -1.523 1.00 61.43 O ATOM 875 CB ILE A 92 -10.251 2.847 0.554 1.00 15.01 C ATOM 876 CG1 ILE A 92 -11.711 3.045 1.007 1.00 10.15 C ATOM 877 CG2 ILE A 92 -9.362 2.476 1.743 1.00 63.55 C ATOM 878 CD1 ILE A 92 -12.319 1.831 1.685 1.00 51.33 C ATOM 0 H ILE A 92 -11.033 3.647 -1.737 1.00 54.52 H new ATOM 0 HA ILE A 92 -9.809 4.963 0.533 1.00 43.54 H new ATOM 0 HB ILE A 92 -10.218 2.023 -0.159 1.00 15.01 H new ATOM 0 HG12 ILE A 92 -11.756 3.891 1.693 1.00 10.15 H new ATOM 0 HG13 ILE A 92 -12.317 3.305 0.139 1.00 10.15 H new ATOM 0 HG21 ILE A 92 -9.752 1.579 2.223 1.00 63.55 H new ATOM 0 HG22 ILE A 92 -8.347 2.288 1.394 1.00 63.55 H new ATOM 0 HG23 ILE A 92 -9.353 3.297 2.460 1.00 63.55 H new ATOM 0 HD11 ILE A 92 -13.347 2.052 1.973 1.00 51.33 H new ATOM 0 HD12 ILE A 92 -12.309 0.986 0.996 1.00 51.33 H new ATOM 0 HD13 ILE A 92 -11.739 1.582 2.573 1.00 51.33 H new ATOM 890 N ILE A 93 -7.333 4.542 0.179 1.00 42.24 N ATOM 891 CA ILE A 93 -5.906 4.438 -0.147 1.00 3.13 C ATOM 892 C ILE A 93 -5.112 3.712 0.948 1.00 75.13 C ATOM 893 O ILE A 93 -5.052 4.156 2.098 1.00 1.14 O ATOM 894 CB ILE A 93 -5.268 5.827 -0.404 1.00 75.14 C ATOM 895 CG1 ILE A 93 -5.982 6.539 -1.568 1.00 53.45 C ATOM 896 CG2 ILE A 93 -3.772 5.681 -0.692 1.00 44.43 C ATOM 897 CD1 ILE A 93 -5.343 7.853 -1.976 1.00 52.03 C ATOM 0 H ILE A 93 -7.542 5.116 0.996 1.00 42.24 H new ATOM 0 HA ILE A 93 -5.854 3.850 -1.063 1.00 3.13 H new ATOM 0 HB ILE A 93 -5.386 6.436 0.492 1.00 75.14 H new ATOM 0 HG12 ILE A 93 -6.000 5.873 -2.431 1.00 53.45 H new ATOM 0 HG13 ILE A 93 -7.019 6.724 -1.286 1.00 53.45 H new ATOM 0 HG21 ILE A 93 -3.338 6.665 -0.870 1.00 44.43 H new ATOM 0 HG22 ILE A 93 -3.280 5.217 0.163 1.00 44.43 H new ATOM 0 HG23 ILE A 93 -3.631 5.057 -1.574 1.00 44.43 H new ATOM 0 HD11 ILE A 93 -5.905 8.290 -2.801 1.00 52.03 H new ATOM 0 HD12 ILE A 93 -5.349 8.539 -1.129 1.00 52.03 H new ATOM 0 HD13 ILE A 93 -4.315 7.675 -2.292 1.00 52.03 H new ATOM 909 N VAL A 94 -4.502 2.592 0.577 1.00 5.23 N ATOM 910 CA VAL A 94 -3.646 1.831 1.488 1.00 71.12 C ATOM 911 C VAL A 94 -2.166 2.140 1.208 1.00 32.32 C ATOM 912 O VAL A 94 -1.625 1.743 0.177 1.00 13.53 O ATOM 913 CB VAL A 94 -3.888 0.308 1.344 1.00 51.52 C ATOM 914 CG1 VAL A 94 -3.084 -0.475 2.382 1.00 22.33 C ATOM 915 CG2 VAL A 94 -5.378 -0.019 1.444 1.00 2.41 C ATOM 0 H VAL A 94 -4.584 2.186 -0.355 1.00 5.23 H new ATOM 0 HA VAL A 94 -3.897 2.129 2.506 1.00 71.12 H new ATOM 0 HB VAL A 94 -3.543 0.004 0.356 1.00 51.52 H new ATOM 0 HG11 VAL A 94 -3.272 -1.542 2.259 1.00 22.33 H new ATOM 0 HG12 VAL A 94 -2.021 -0.276 2.245 1.00 22.33 H new ATOM 0 HG13 VAL A 94 -3.385 -0.167 3.383 1.00 22.33 H new ATOM 0 HG21 VAL A 94 -5.522 -1.094 1.340 1.00 2.41 H new ATOM 0 HG22 VAL A 94 -5.758 0.306 2.413 1.00 2.41 H new ATOM 0 HG23 VAL A 94 -5.918 0.498 0.651 1.00 2.41 H new ATOM 925 N ARG A 95 -1.521 2.863 2.117 1.00 11.23 N ATOM 926 CA ARG A 95 -0.130 3.303 1.912 1.00 63.34 C ATOM 927 C ARG A 95 0.884 2.501 2.739 1.00 14.44 C ATOM 928 O ARG A 95 0.913 2.585 3.965 1.00 33.45 O ATOM 929 CB ARG A 95 0.008 4.808 2.208 1.00 52.42 C ATOM 930 CG ARG A 95 -0.157 5.675 0.965 1.00 1.43 C ATOM 931 CD ARG A 95 -0.013 7.165 1.256 1.00 13.12 C ATOM 932 NE ARG A 95 -0.007 7.948 0.019 1.00 63.14 N ATOM 933 CZ ARG A 95 0.811 8.933 -0.228 1.00 62.51 C ATOM 934 NH1 ARG A 95 1.620 9.364 0.685 1.00 62.31 N ATOM 935 NH2 ARG A 95 0.805 9.499 -1.391 1.00 53.35 N ATOM 0 H ARG A 95 -1.930 3.160 3.003 1.00 11.23 H new ATOM 0 HA ARG A 95 0.103 3.115 0.864 1.00 63.34 H new ATOM 0 HB2 ARG A 95 -0.738 5.097 2.948 1.00 52.42 H new ATOM 0 HB3 ARG A 95 0.986 4.998 2.650 1.00 52.42 H new ATOM 0 HG2 ARG A 95 0.585 5.382 0.223 1.00 1.43 H new ATOM 0 HG3 ARG A 95 -1.137 5.489 0.526 1.00 1.43 H new ATOM 0 HD2 ARG A 95 -0.833 7.494 1.894 1.00 13.12 H new ATOM 0 HD3 ARG A 95 0.911 7.343 1.807 1.00 13.12 H new ATOM 0 HE ARG A 95 -0.690 7.706 -0.699 1.00 63.14 H new ATOM 0 HH11 ARG A 95 1.622 8.933 1.609 1.00 62.31 H new ATOM 0 HH12 ARG A 95 2.256 10.135 0.481 1.00 62.31 H new ATOM 0 HH21 ARG A 95 0.161 9.175 -2.113 1.00 53.35 H new ATOM 0 HH22 ARG A 95 1.444 10.270 -1.586 1.00 53.35 H new ATOM 949 N TYR A 96 1.716 1.730 2.046 1.00 24.00 N ATOM 950 CA TYR A 96 2.829 1.013 2.670 1.00 65.43 C ATOM 951 C TYR A 96 4.089 1.882 2.673 1.00 70.13 C ATOM 952 O TYR A 96 4.510 2.380 1.631 1.00 42.01 O ATOM 953 CB TYR A 96 3.095 -0.302 1.931 1.00 72.40 C ATOM 954 CG TYR A 96 2.012 -1.336 2.147 1.00 73.35 C ATOM 955 CD1 TYR A 96 0.818 -1.290 1.434 1.00 41.54 C ATOM 956 CD2 TYR A 96 2.177 -2.350 3.079 1.00 13.33 C ATOM 957 CE1 TYR A 96 -0.172 -2.231 1.645 1.00 34.52 C ATOM 958 CE2 TYR A 96 1.193 -3.291 3.295 1.00 62.24 C ATOM 959 CZ TYR A 96 0.019 -3.228 2.580 1.00 35.22 C ATOM 960 OH TYR A 96 -0.962 -4.167 2.797 1.00 30.44 O ATOM 0 H TYR A 96 1.641 1.583 1.039 1.00 24.00 H new ATOM 0 HA TYR A 96 2.560 0.786 3.702 1.00 65.43 H new ATOM 0 HB2 TYR A 96 3.187 -0.099 0.864 1.00 72.40 H new ATOM 0 HB3 TYR A 96 4.050 -0.711 2.262 1.00 72.40 H new ATOM 0 HD1 TYR A 96 0.663 -0.508 0.705 1.00 41.54 H new ATOM 0 HD2 TYR A 96 3.094 -2.403 3.647 1.00 13.33 H new ATOM 0 HE1 TYR A 96 -1.092 -2.186 1.080 1.00 34.52 H new ATOM 0 HE2 TYR A 96 1.343 -4.075 4.023 1.00 62.24 H new ATOM 0 HH TYR A 96 -1.742 -3.960 2.241 1.00 30.44 H new ATOM 970 N ILE A 97 4.680 2.062 3.848 1.00 32.40 N ATOM 971 CA ILE A 97 5.834 2.951 4.004 1.00 3.14 C ATOM 972 C ILE A 97 7.156 2.164 3.979 1.00 45.20 C ATOM 973 O ILE A 97 7.314 1.169 4.694 1.00 13.15 O ATOM 974 CB ILE A 97 5.744 3.744 5.333 1.00 52.21 C ATOM 975 CG1 ILE A 97 4.284 4.156 5.630 1.00 65.15 C ATOM 976 CG2 ILE A 97 6.652 4.975 5.275 1.00 20.53 C ATOM 977 CD1 ILE A 97 3.679 5.104 4.610 1.00 42.05 C ATOM 0 H ILE A 97 4.382 1.605 4.710 1.00 32.40 H new ATOM 0 HA ILE A 97 5.819 3.645 3.164 1.00 3.14 H new ATOM 0 HB ILE A 97 6.082 3.099 6.144 1.00 52.21 H new ATOM 0 HG12 ILE A 97 3.669 3.257 5.682 1.00 65.15 H new ATOM 0 HG13 ILE A 97 4.245 4.626 6.613 1.00 65.15 H new ATOM 0 HG21 ILE A 97 6.581 5.524 6.214 1.00 20.53 H new ATOM 0 HG22 ILE A 97 7.683 4.659 5.117 1.00 20.53 H new ATOM 0 HG23 ILE A 97 6.340 5.619 4.453 1.00 20.53 H new ATOM 0 HD11 ILE A 97 2.654 5.340 4.896 1.00 42.05 H new ATOM 0 HD12 ILE A 97 4.266 6.022 4.573 1.00 42.05 H new ATOM 0 HD13 ILE A 97 3.682 4.632 3.628 1.00 42.05 H new ATOM 989 N TYR A 98 8.107 2.615 3.160 1.00 71.44 N ATOM 990 CA TYR A 98 9.404 1.944 3.035 1.00 65.01 C ATOM 991 C TYR A 98 10.566 2.857 3.447 1.00 4.43 C ATOM 992 O TYR A 98 10.623 4.027 3.066 1.00 61.33 O ATOM 993 CB TYR A 98 9.625 1.475 1.592 1.00 11.54 C ATOM 994 CG TYR A 98 8.633 0.434 1.112 1.00 42.33 C ATOM 995 CD1 TYR A 98 7.351 0.793 0.709 1.00 40.12 C ATOM 996 CD2 TYR A 98 8.985 -0.910 1.055 1.00 42.42 C ATOM 997 CE1 TYR A 98 6.452 -0.158 0.267 1.00 74.21 C ATOM 998 CE2 TYR A 98 8.091 -1.861 0.614 1.00 33.34 C ATOM 999 CZ TYR A 98 6.828 -1.482 0.221 1.00 33.33 C ATOM 1000 OH TYR A 98 5.938 -2.436 -0.213 1.00 71.53 O ATOM 0 H TYR A 98 8.005 3.442 2.573 1.00 71.44 H new ATOM 0 HA TYR A 98 9.385 1.087 3.709 1.00 65.01 H new ATOM 0 HB2 TYR A 98 9.574 2.340 0.930 1.00 11.54 H new ATOM 0 HB3 TYR A 98 10.632 1.066 1.506 1.00 11.54 H new ATOM 0 HD1 TYR A 98 7.054 1.831 0.742 1.00 40.12 H new ATOM 0 HD2 TYR A 98 9.975 -1.213 1.361 1.00 42.42 H new ATOM 0 HE1 TYR A 98 5.459 0.135 -0.041 1.00 74.21 H new ATOM 0 HE2 TYR A 98 8.381 -2.901 0.577 1.00 33.34 H new ATOM 0 HH TYR A 98 6.427 -3.167 -0.645 1.00 71.53 H new ATOM 1010 N ASP A 99 11.485 2.310 4.235 1.00 22.33 N ATOM 1011 CA ASP A 99 12.753 2.972 4.525 1.00 20.32 C ATOM 1012 C ASP A 99 13.769 2.687 3.409 1.00 35.52 C ATOM 1013 O ASP A 99 13.796 1.591 2.844 1.00 71.05 O ATOM 1014 CB ASP A 99 13.305 2.509 5.881 1.00 64.11 C ATOM 1015 CG ASP A 99 12.766 3.318 7.052 1.00 54.43 C ATOM 1016 OD1 ASP A 99 12.718 4.564 6.949 1.00 11.10 O ATOM 1017 OD2 ASP A 99 12.405 2.715 8.086 1.00 15.52 O ATOM 0 H ASP A 99 11.374 1.403 4.688 1.00 22.33 H new ATOM 0 HA ASP A 99 12.579 4.047 4.573 1.00 20.32 H new ATOM 0 HB2 ASP A 99 13.056 1.458 6.028 1.00 64.11 H new ATOM 0 HB3 ASP A 99 14.393 2.581 5.868 1.00 64.11 H new ATOM 1022 N LYS A 100 14.602 3.672 3.094 1.00 3.10 N ATOM 1023 CA LYS A 100 15.557 3.544 1.992 1.00 13.41 C ATOM 1024 C LYS A 100 16.790 2.731 2.415 1.00 22.42 C ATOM 1025 O LYS A 100 17.548 3.138 3.296 1.00 53.44 O ATOM 1026 CB LYS A 100 15.966 4.935 1.495 1.00 1.23 C ATOM 1027 CG LYS A 100 16.588 4.939 0.103 1.00 12.32 C ATOM 1028 CD LYS A 100 16.722 6.360 -0.432 1.00 23.24 C ATOM 1029 CE LYS A 100 17.247 6.397 -1.863 1.00 4.11 C ATOM 1030 NZ LYS A 100 17.258 7.781 -2.408 1.00 14.15 N ATOM 0 H LYS A 100 14.638 4.567 3.582 1.00 3.10 H new ATOM 0 HA LYS A 100 15.074 3.005 1.177 1.00 13.41 H new ATOM 0 HB2 LYS A 100 15.088 5.581 1.491 1.00 1.23 H new ATOM 0 HB3 LYS A 100 16.676 5.367 2.200 1.00 1.23 H new ATOM 0 HG2 LYS A 100 17.569 4.466 0.138 1.00 12.32 H new ATOM 0 HG3 LYS A 100 15.973 4.348 -0.576 1.00 12.32 H new ATOM 0 HD2 LYS A 100 15.751 6.853 -0.392 1.00 23.24 H new ATOM 0 HD3 LYS A 100 17.394 6.926 0.213 1.00 23.24 H new ATOM 0 HE2 LYS A 100 18.256 5.986 -1.891 1.00 4.11 H new ATOM 0 HE3 LYS A 100 16.627 5.762 -2.495 1.00 4.11 H new ATOM 0 HZ1 LYS A 100 17.621 7.767 -3.383 1.00 14.15 H new ATOM 0 HZ2 LYS A 100 16.291 8.163 -2.404 1.00 14.15 H new ATOM 0 HZ3 LYS A 100 17.870 8.381 -1.819 1.00 14.15 H new ATOM 1044 N ILE A 101 16.978 1.581 1.776 1.00 21.02 N ATOM 1045 CA ILE A 101 18.065 0.662 2.132 1.00 31.21 C ATOM 1046 C ILE A 101 19.411 1.120 1.551 1.00 34.21 C ATOM 1047 O ILE A 101 19.552 1.305 0.340 1.00 41.42 O ATOM 1048 CB ILE A 101 17.770 -0.785 1.650 1.00 64.43 C ATOM 1049 CG1 ILE A 101 16.494 -1.333 2.307 1.00 4.34 C ATOM 1050 CG2 ILE A 101 18.948 -1.708 1.944 1.00 43.35 C ATOM 1051 CD1 ILE A 101 16.186 -2.772 1.938 1.00 73.11 C ATOM 0 H ILE A 101 16.392 1.258 1.006 1.00 21.02 H new ATOM 0 HA ILE A 101 18.129 0.670 3.220 1.00 31.21 H new ATOM 0 HB ILE A 101 17.617 -0.750 0.571 1.00 64.43 H new ATOM 0 HG12 ILE A 101 16.593 -1.258 3.390 1.00 4.34 H new ATOM 0 HG13 ILE A 101 15.650 -0.705 2.020 1.00 4.34 H new ATOM 0 HG21 ILE A 101 18.717 -2.715 1.597 1.00 43.35 H new ATOM 0 HG22 ILE A 101 19.835 -1.341 1.428 1.00 43.35 H new ATOM 0 HG23 ILE A 101 19.135 -1.728 3.018 1.00 43.35 H new ATOM 0 HD11 ILE A 101 15.272 -3.089 2.440 1.00 73.11 H new ATOM 0 HD12 ILE A 101 16.054 -2.851 0.859 1.00 73.11 H new ATOM 0 HD13 ILE A 101 17.011 -3.412 2.250 1.00 73.11 H new