USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 417 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 44 LYS NZ :NH3+ 138:sc= 0.337 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0.209 USER MOD Set 2.1: A 35 HIS : no HD1:sc= 0.0494 K(o=0.049,f=-2.7!) USER MOD Set 2.2: A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0342 (180deg=-0.266) USER MOD Single : A 16 CYS SG : rot 70:sc= -2.86! USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.158 K(o=-0.16,f=-2.2!) USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.0895 (180deg=-0.548) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.357 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 158:sc= -1.2 (180deg=-2.11!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -1.14 K(o=-1.1,f=-2.6!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -0.018 K(o=-0.018,f=-1) USER MOD Single : A 60 LYS NZ :NH3+ -128:sc= 1.32 (180deg=-0.587) USER MOD ----------------------------------------------------------------- ATOM 88 N VAL A 9 -4.898 16.040 -0.862 1.00 0.00 N ATOM 89 CA VAL A 9 -4.714 16.089 -2.307 1.00 0.00 C ATOM 90 C VAL A 9 -5.323 14.864 -2.981 1.00 0.00 C ATOM 91 O VAL A 9 -5.012 13.728 -2.622 1.00 0.00 O ATOM 92 CB VAL A 9 -3.223 16.179 -2.681 1.00 0.00 C ATOM 93 CG1 VAL A 9 -3.052 16.218 -4.192 1.00 0.00 C ATOM 94 CG2 VAL A 9 -2.584 17.397 -2.032 1.00 0.00 C ATOM 0 HA VAL A 9 -5.224 16.985 -2.660 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.718 15.289 -2.306 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.992 16.282 -4.437 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.472 15.312 -4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.570 17.088 -4.594 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.530 17.445 -2.307 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.090 18.299 -2.375 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.673 17.321 -0.948 1.00 0.00 H new ATOM 104 N TRP A 10 -6.190 15.103 -3.958 1.00 0.00 N ATOM 105 CA TRP A 10 -6.842 14.018 -4.683 1.00 0.00 C ATOM 106 C TRP A 10 -6.353 13.956 -6.126 1.00 0.00 C ATOM 107 O TRP A 10 -5.745 14.902 -6.627 1.00 0.00 O ATOM 108 CB TRP A 10 -8.360 14.198 -4.653 1.00 0.00 C ATOM 109 CG TRP A 10 -8.945 14.091 -3.277 1.00 0.00 C ATOM 110 CD1 TRP A 10 -9.474 15.104 -2.530 1.00 0.00 C ATOM 111 CD2 TRP A 10 -9.056 12.905 -2.484 1.00 0.00 C ATOM 112 NE1 TRP A 10 -9.908 14.619 -1.320 1.00 0.00 N ATOM 113 CE2 TRP A 10 -9.664 13.273 -1.267 1.00 0.00 C ATOM 114 CE3 TRP A 10 -8.704 11.567 -2.683 1.00 0.00 C ATOM 115 CZ2 TRP A 10 -9.925 12.351 -0.257 1.00 0.00 C ATOM 116 CZ3 TRP A 10 -8.963 10.653 -1.679 1.00 0.00 C ATOM 117 CH2 TRP A 10 -9.570 11.048 -0.479 1.00 0.00 C ATOM 0 H TRP A 10 -6.458 16.038 -4.267 1.00 0.00 H new ATOM 0 HA TRP A 10 -6.585 13.080 -4.192 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.611 15.172 -5.072 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.820 13.447 -5.295 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.541 16.135 -2.844 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.342 15.172 -0.581 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.238 11.253 -3.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -10.391 12.653 0.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.693 9.617 -1.822 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.761 10.310 0.286 1.00 0.00 H new ATOM 128 N LYS A 11 -6.622 12.837 -6.789 1.00 0.00 N ATOM 129 CA LYS A 11 -6.211 12.651 -8.176 1.00 0.00 C ATOM 130 C LYS A 11 -7.141 11.678 -8.893 1.00 0.00 C ATOM 131 O LYS A 11 -7.778 10.823 -8.278 1.00 0.00 O ATOM 132 CB LYS A 11 -4.771 12.138 -8.238 1.00 0.00 C ATOM 133 CG LYS A 11 -3.909 12.602 -7.077 1.00 0.00 C ATOM 134 CD LYS A 11 -2.517 11.996 -7.138 1.00 0.00 C ATOM 135 CE LYS A 11 -1.723 12.541 -8.316 1.00 0.00 C ATOM 136 NZ LYS A 11 -1.449 13.998 -8.174 1.00 0.00 N ATOM 0 H LYS A 11 -7.123 12.044 -6.388 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.268 13.617 -8.679 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.783 11.048 -8.258 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.316 12.469 -9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.834 13.689 -7.090 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.386 12.327 -6.136 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.986 12.208 -6.210 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.594 10.912 -7.220 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.780 12.001 -8.399 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.275 12.364 -9.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.706 14.279 -8.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.317 14.535 -8.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.132 14.199 -7.204 1.00 0.00 H new ATOM 150 N PRO A 12 -7.220 11.807 -10.226 1.00 0.00 N ATOM 151 CA PRO A 12 -8.067 10.945 -11.056 1.00 0.00 C ATOM 152 C PRO A 12 -7.545 9.514 -11.127 1.00 0.00 C ATOM 153 O PRO A 12 -6.568 9.234 -11.820 1.00 0.00 O ATOM 154 CB PRO A 12 -8.003 11.607 -12.435 1.00 0.00 C ATOM 155 CG PRO A 12 -6.710 12.346 -12.441 1.00 0.00 C ATOM 156 CD PRO A 12 -6.488 12.803 -11.026 1.00 0.00 C ATOM 0 HA PRO A 12 -9.077 10.859 -10.656 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.038 10.865 -13.232 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.845 12.281 -12.590 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.895 11.704 -12.776 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.749 13.195 -13.124 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.428 12.822 -10.772 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.873 13.810 -10.864 1.00 0.00 H new ATOM 164 N GLY A 13 -8.204 8.612 -10.406 1.00 0.00 N ATOM 165 CA GLY A 13 -7.792 7.221 -10.403 1.00 0.00 C ATOM 166 C GLY A 13 -7.462 6.717 -9.011 1.00 0.00 C ATOM 167 O GLY A 13 -6.621 5.833 -8.847 1.00 0.00 O ATOM 0 H GLY A 13 -9.016 8.820 -9.824 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.587 6.609 -10.829 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.920 7.102 -11.045 1.00 0.00 H new ATOM 171 N ASP A 14 -8.125 7.282 -8.008 1.00 0.00 N ATOM 172 CA ASP A 14 -7.897 6.885 -6.623 1.00 0.00 C ATOM 173 C ASP A 14 -9.216 6.560 -5.927 1.00 0.00 C ATOM 174 O ASP A 14 -10.185 7.312 -6.031 1.00 0.00 O ATOM 175 CB ASP A 14 -7.168 7.996 -5.865 1.00 0.00 C ATOM 176 CG ASP A 14 -5.697 8.073 -6.227 1.00 0.00 C ATOM 177 OD1 ASP A 14 -5.390 8.355 -7.403 1.00 0.00 O ATOM 178 OD2 ASP A 14 -4.854 7.851 -5.333 1.00 0.00 O ATOM 0 H ASP A 14 -8.824 8.015 -8.128 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.276 5.989 -6.625 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.643 8.953 -6.082 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.267 7.826 -4.793 1.00 0.00 H new ATOM 183 N GLU A 15 -9.244 5.435 -5.220 1.00 0.00 N ATOM 184 CA GLU A 15 -10.444 5.010 -4.510 1.00 0.00 C ATOM 185 C GLU A 15 -10.634 5.819 -3.230 1.00 0.00 C ATOM 186 O GLU A 15 -9.717 5.939 -2.417 1.00 0.00 O ATOM 187 CB GLU A 15 -10.365 3.519 -4.176 1.00 0.00 C ATOM 188 CG GLU A 15 -9.182 3.154 -3.295 1.00 0.00 C ATOM 189 CD GLU A 15 -8.728 1.720 -3.492 1.00 0.00 C ATOM 190 OE1 GLU A 15 -9.370 0.811 -2.927 1.00 0.00 O ATOM 191 OE2 GLU A 15 -7.730 1.509 -4.213 1.00 0.00 O ATOM 0 H GLU A 15 -8.450 4.802 -5.124 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.301 5.185 -5.161 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.286 3.218 -3.676 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.305 2.950 -5.104 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.352 3.827 -3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.452 3.305 -2.250 1.00 0.00 H new ATOM 198 N CYS A 16 -11.830 6.373 -3.059 1.00 0.00 N ATOM 199 CA CYS A 16 -12.141 7.172 -1.879 1.00 0.00 C ATOM 200 C CYS A 16 -13.619 7.060 -1.521 1.00 0.00 C ATOM 201 O CYS A 16 -14.427 6.582 -2.318 1.00 0.00 O ATOM 202 CB CYS A 16 -11.771 8.637 -2.118 1.00 0.00 C ATOM 203 SG CYS A 16 -12.670 9.411 -3.483 1.00 0.00 S ATOM 0 H CYS A 16 -12.600 6.283 -3.722 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.554 6.788 -1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -11.960 9.202 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.701 8.703 -2.318 1.00 0.00 H new ATOM 0 HG CYS A 16 -13.917 9.563 -3.150 1.00 0.00 H new ATOM 209 N PHE A 17 -13.965 7.501 -0.316 1.00 0.00 N ATOM 210 CA PHE A 17 -15.346 7.448 0.149 1.00 0.00 C ATOM 211 C PHE A 17 -16.042 8.790 -0.055 1.00 0.00 C ATOM 212 O PHE A 17 -15.651 9.800 0.531 1.00 0.00 O ATOM 213 CB PHE A 17 -15.393 7.056 1.628 1.00 0.00 C ATOM 214 CG PHE A 17 -15.369 5.572 1.856 1.00 0.00 C ATOM 215 CD1 PHE A 17 -14.453 4.771 1.193 1.00 0.00 C ATOM 216 CD2 PHE A 17 -16.261 4.978 2.734 1.00 0.00 C ATOM 217 CE1 PHE A 17 -14.430 3.405 1.401 1.00 0.00 C ATOM 218 CE2 PHE A 17 -16.241 3.612 2.947 1.00 0.00 C ATOM 219 CZ PHE A 17 -15.324 2.825 2.280 1.00 0.00 C ATOM 0 H PHE A 17 -13.308 7.899 0.356 1.00 0.00 H new ATOM 0 HA PHE A 17 -15.871 6.694 -0.437 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -14.545 7.508 2.143 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.296 7.470 2.077 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -13.750 5.219 0.507 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -16.981 5.589 3.258 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -13.713 2.791 0.876 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -16.942 3.161 3.634 1.00 0.00 H new ATOM 0 HZ PHE A 17 -15.305 1.758 2.445 1.00 0.00 H new ATOM 229 N ALA A 18 -17.074 8.794 -0.892 1.00 0.00 N ATOM 230 CA ALA A 18 -17.825 10.011 -1.173 1.00 0.00 C ATOM 231 C ALA A 18 -19.236 9.930 -0.601 1.00 0.00 C ATOM 232 O ALA A 18 -19.924 8.920 -0.756 1.00 0.00 O ATOM 233 CB ALA A 18 -17.876 10.265 -2.673 1.00 0.00 C ATOM 0 H ALA A 18 -17.409 7.968 -1.387 1.00 0.00 H new ATOM 0 HA ALA A 18 -17.313 10.844 -0.691 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -18.440 11.177 -2.869 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -16.862 10.376 -3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -18.362 9.424 -3.168 1.00 0.00 H new ATOM 239 N LEU A 19 -19.663 10.999 0.062 1.00 0.00 N ATOM 240 CA LEU A 19 -20.993 11.049 0.659 1.00 0.00 C ATOM 241 C LEU A 19 -22.069 11.168 -0.417 1.00 0.00 C ATOM 242 O LEU A 19 -21.993 12.030 -1.292 1.00 0.00 O ATOM 243 CB LEU A 19 -21.094 12.227 1.629 1.00 0.00 C ATOM 244 CG LEU A 19 -22.027 12.033 2.826 1.00 0.00 C ATOM 245 CD1 LEU A 19 -21.439 11.028 3.803 1.00 0.00 C ATOM 246 CD2 LEU A 19 -22.289 13.363 3.518 1.00 0.00 C ATOM 0 H LEU A 19 -19.107 11.843 0.200 1.00 0.00 H new ATOM 0 HA LEU A 19 -21.154 10.120 1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -20.095 12.449 2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -21.427 13.103 1.072 1.00 0.00 H new ATOM 0 HG LEU A 19 -22.977 11.642 2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -22.116 10.903 4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -21.303 10.070 3.302 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -20.475 11.390 4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -22.954 13.207 4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -21.346 13.783 3.868 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -22.754 14.054 2.815 1.00 0.00 H new ATOM 258 N TYR A 20 -23.069 10.298 -0.343 1.00 0.00 N ATOM 259 CA TYR A 20 -24.160 10.305 -1.311 1.00 0.00 C ATOM 260 C TYR A 20 -24.995 11.575 -1.181 1.00 0.00 C ATOM 261 O TYR A 20 -25.066 12.178 -0.111 1.00 0.00 O ATOM 262 CB TYR A 20 -25.049 9.075 -1.117 1.00 0.00 C ATOM 263 CG TYR A 20 -25.723 8.608 -2.387 1.00 0.00 C ATOM 264 CD1 TYR A 20 -25.013 8.506 -3.577 1.00 0.00 C ATOM 265 CD2 TYR A 20 -27.071 8.269 -2.398 1.00 0.00 C ATOM 266 CE1 TYR A 20 -25.624 8.081 -4.740 1.00 0.00 C ATOM 267 CE2 TYR A 20 -27.691 7.842 -3.557 1.00 0.00 C ATOM 268 CZ TYR A 20 -26.963 7.750 -4.725 1.00 0.00 C ATOM 269 OH TYR A 20 -27.576 7.325 -5.881 1.00 0.00 O ATOM 0 H TYR A 20 -23.147 9.579 0.376 1.00 0.00 H new ATOM 0 HA TYR A 20 -23.726 10.278 -2.310 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.446 8.261 -0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -25.813 9.303 -0.373 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -23.964 8.764 -3.593 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -27.644 8.341 -1.485 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -25.057 8.008 -5.656 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.739 7.582 -3.548 1.00 0.00 H new ATOM 0 HH TYR A 20 -28.519 7.131 -5.699 1.00 0.00 H new ATOM 279 N TRP A 21 -25.626 11.974 -2.280 1.00 0.00 N ATOM 280 CA TRP A 21 -26.457 13.173 -2.290 1.00 0.00 C ATOM 281 C TRP A 21 -27.916 12.826 -2.014 1.00 0.00 C ATOM 282 O TRP A 21 -28.768 13.710 -1.933 1.00 0.00 O ATOM 283 CB TRP A 21 -26.337 13.890 -3.636 1.00 0.00 C ATOM 284 CG TRP A 21 -26.891 13.099 -4.782 1.00 0.00 C ATOM 285 CD1 TRP A 21 -26.211 12.218 -5.574 1.00 0.00 C ATOM 286 CD2 TRP A 21 -28.238 13.120 -5.266 1.00 0.00 C ATOM 287 NE1 TRP A 21 -27.055 11.689 -6.520 1.00 0.00 N ATOM 288 CE2 TRP A 21 -28.304 12.226 -6.352 1.00 0.00 C ATOM 289 CE3 TRP A 21 -29.395 13.805 -4.886 1.00 0.00 C ATOM 290 CZ2 TRP A 21 -29.482 12.002 -7.061 1.00 0.00 C ATOM 291 CZ3 TRP A 21 -30.563 13.582 -5.591 1.00 0.00 C ATOM 292 CH2 TRP A 21 -30.599 12.687 -6.667 1.00 0.00 C ATOM 0 H TRP A 21 -25.578 11.486 -3.174 1.00 0.00 H new ATOM 0 HA TRP A 21 -26.105 13.836 -1.500 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -26.858 14.846 -3.578 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -25.287 14.110 -3.830 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -25.164 11.973 -5.472 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -26.794 11.007 -7.232 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -29.377 14.496 -4.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -29.513 11.313 -7.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -31.463 14.107 -5.307 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -31.528 12.534 -7.197 1.00 0.00 H new ATOM 303 N GLU A 22 -28.196 11.535 -1.870 1.00 0.00 N ATOM 304 CA GLU A 22 -29.553 11.073 -1.603 1.00 0.00 C ATOM 305 C GLU A 22 -29.631 10.362 -0.255 1.00 0.00 C ATOM 306 O GLU A 22 -30.715 10.165 0.293 1.00 0.00 O ATOM 307 CB GLU A 22 -30.024 10.133 -2.715 1.00 0.00 C ATOM 308 CG GLU A 22 -30.732 10.846 -3.855 1.00 0.00 C ATOM 309 CD GLU A 22 -32.192 11.124 -3.552 1.00 0.00 C ATOM 310 OE1 GLU A 22 -32.465 11.907 -2.619 1.00 0.00 O ATOM 311 OE2 GLU A 22 -33.061 10.557 -4.248 1.00 0.00 O ATOM 0 H GLU A 22 -27.502 10.791 -1.934 1.00 0.00 H new ATOM 0 HA GLU A 22 -30.206 11.945 -1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -29.164 9.595 -3.113 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -30.697 9.389 -2.289 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -30.222 11.787 -4.062 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -30.661 10.239 -4.758 1.00 0.00 H new ATOM 318 N ASP A 23 -28.473 9.980 0.273 1.00 0.00 N ATOM 319 CA ASP A 23 -28.409 9.291 1.557 1.00 0.00 C ATOM 320 C ASP A 23 -27.513 10.046 2.534 1.00 0.00 C ATOM 321 O ASP A 23 -27.668 9.932 3.749 1.00 0.00 O ATOM 322 CB ASP A 23 -27.892 7.864 1.369 1.00 0.00 C ATOM 323 CG ASP A 23 -28.956 6.929 0.830 1.00 0.00 C ATOM 324 OD1 ASP A 23 -30.155 7.216 1.030 1.00 0.00 O ATOM 325 OD2 ASP A 23 -28.590 5.910 0.208 1.00 0.00 O ATOM 0 H ASP A 23 -27.567 10.136 -0.168 1.00 0.00 H new ATOM 0 HA ASP A 23 -29.416 9.252 1.972 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -27.043 7.875 0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -27.528 7.484 2.324 1.00 0.00 H new ATOM 330 N ASN A 24 -26.574 10.816 1.994 1.00 0.00 N ATOM 331 CA ASN A 24 -25.651 11.589 2.818 1.00 0.00 C ATOM 332 C ASN A 24 -24.758 10.668 3.643 1.00 0.00 C ATOM 333 O ASN A 24 -24.293 11.038 4.721 1.00 0.00 O ATOM 334 CB ASN A 24 -26.426 12.530 3.742 1.00 0.00 C ATOM 335 CG ASN A 24 -27.294 13.508 2.976 1.00 0.00 C ATOM 336 OD1 ASN A 24 -27.352 13.473 1.746 1.00 0.00 O ATOM 337 ND2 ASN A 24 -27.975 14.389 3.700 1.00 0.00 N ATOM 0 H ASN A 24 -26.432 10.922 0.989 1.00 0.00 H new ATOM 0 HA ASN A 24 -25.019 12.181 2.156 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -27.052 11.942 4.413 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -25.723 13.083 4.365 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -28.576 15.072 3.239 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -27.897 14.382 4.717 1.00 0.00 H new ATOM 344 N LYS A 25 -24.522 9.465 3.130 1.00 0.00 N ATOM 345 CA LYS A 25 -23.684 8.490 3.817 1.00 0.00 C ATOM 346 C LYS A 25 -22.401 8.227 3.034 1.00 0.00 C ATOM 347 O LYS A 25 -22.404 8.223 1.803 1.00 0.00 O ATOM 348 CB LYS A 25 -24.449 7.180 4.018 1.00 0.00 C ATOM 349 CG LYS A 25 -25.523 7.261 5.089 1.00 0.00 C ATOM 350 CD LYS A 25 -25.751 5.914 5.753 1.00 0.00 C ATOM 351 CE LYS A 25 -26.440 6.065 7.100 1.00 0.00 C ATOM 352 NZ LYS A 25 -25.580 6.778 8.086 1.00 0.00 N ATOM 0 H LYS A 25 -24.900 9.142 2.239 1.00 0.00 H new ATOM 0 HA LYS A 25 -23.417 8.900 4.791 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -24.910 6.890 3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -23.742 6.393 4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -25.233 7.994 5.842 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -26.455 7.611 4.645 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -26.357 5.284 5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -24.795 5.407 5.887 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -27.374 6.611 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -26.698 5.080 7.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -25.881 6.533 9.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -24.588 6.495 7.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -25.669 7.805 7.946 1.00 0.00 H new ATOM 366 N PHE A 26 -21.307 8.007 3.755 1.00 0.00 N ATOM 367 CA PHE A 26 -20.018 7.742 3.128 1.00 0.00 C ATOM 368 C PHE A 26 -20.002 6.361 2.479 1.00 0.00 C ATOM 369 O PHE A 26 -20.182 5.346 3.152 1.00 0.00 O ATOM 370 CB PHE A 26 -18.893 7.847 4.160 1.00 0.00 C ATOM 371 CG PHE A 26 -18.652 9.248 4.644 1.00 0.00 C ATOM 372 CD1 PHE A 26 -18.202 10.228 3.773 1.00 0.00 C ATOM 373 CD2 PHE A 26 -18.876 9.586 5.969 1.00 0.00 C ATOM 374 CE1 PHE A 26 -17.979 11.518 4.216 1.00 0.00 C ATOM 375 CE2 PHE A 26 -18.655 10.874 6.417 1.00 0.00 C ATOM 376 CZ PHE A 26 -18.207 11.842 5.540 1.00 0.00 C ATOM 0 H PHE A 26 -21.287 8.007 4.775 1.00 0.00 H new ATOM 0 HA PHE A 26 -19.860 8.490 2.351 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -19.133 7.213 5.013 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.973 7.459 3.723 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -18.024 9.981 2.737 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -19.227 8.834 6.660 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -17.627 12.272 3.528 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -18.833 11.124 7.453 1.00 0.00 H new ATOM 0 HZ PHE A 26 -18.035 12.850 5.888 1.00 0.00 H new ATOM 386 N TYR A 27 -19.786 6.332 1.169 1.00 0.00 N ATOM 387 CA TYR A 27 -19.749 5.076 0.428 1.00 0.00 C ATOM 388 C TYR A 27 -18.516 5.009 -0.468 1.00 0.00 C ATOM 389 O TYR A 27 -18.028 6.031 -0.949 1.00 0.00 O ATOM 390 CB TYR A 27 -21.016 4.920 -0.415 1.00 0.00 C ATOM 391 CG TYR A 27 -22.288 4.891 0.402 1.00 0.00 C ATOM 392 CD1 TYR A 27 -22.402 4.070 1.517 1.00 0.00 C ATOM 393 CD2 TYR A 27 -23.375 5.686 0.060 1.00 0.00 C ATOM 394 CE1 TYR A 27 -23.562 4.040 2.266 1.00 0.00 C ATOM 395 CE2 TYR A 27 -24.539 5.663 0.804 1.00 0.00 C ATOM 396 CZ TYR A 27 -24.628 4.838 1.905 1.00 0.00 C ATOM 397 OH TYR A 27 -25.785 4.812 2.650 1.00 0.00 O ATOM 0 H TYR A 27 -19.634 7.163 0.598 1.00 0.00 H new ATOM 0 HA TYR A 27 -19.697 4.259 1.148 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -21.071 5.742 -1.128 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -20.945 4.000 -0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -21.569 3.445 1.803 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -23.309 6.333 -0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -23.634 3.395 3.130 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -25.374 6.288 0.525 1.00 0.00 H new ATOM 0 HH TYR A 27 -26.437 5.432 2.263 1.00 0.00 H new ATOM 407 N ARG A 28 -18.019 3.796 -0.688 1.00 0.00 N ATOM 408 CA ARG A 28 -16.843 3.593 -1.526 1.00 0.00 C ATOM 409 C ARG A 28 -17.004 4.299 -2.869 1.00 0.00 C ATOM 410 O ARG A 28 -18.110 4.404 -3.398 1.00 0.00 O ATOM 411 CB ARG A 28 -16.602 2.099 -1.749 1.00 0.00 C ATOM 412 CG ARG A 28 -15.197 1.774 -2.229 1.00 0.00 C ATOM 413 CD ARG A 28 -15.083 1.894 -3.741 1.00 0.00 C ATOM 414 NE ARG A 28 -14.090 0.975 -4.290 1.00 0.00 N ATOM 415 CZ ARG A 28 -13.590 1.079 -5.516 1.00 0.00 C ATOM 416 NH1 ARG A 28 -13.989 2.058 -6.317 1.00 0.00 N ATOM 417 NH2 ARG A 28 -12.690 0.204 -5.944 1.00 0.00 N ATOM 0 H ARG A 28 -18.412 2.939 -0.298 1.00 0.00 H new ATOM 0 HA ARG A 28 -15.983 4.020 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.791 1.566 -0.817 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -17.321 1.729 -2.479 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.484 2.448 -1.755 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.931 0.762 -1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.053 1.692 -4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -14.815 2.917 -4.004 1.00 0.00 H new ATOM 0 HE ARG A 28 -13.762 0.211 -3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -14.681 2.733 -5.992 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.604 2.136 -7.258 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.381 -0.551 -5.331 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.307 0.286 -6.886 1.00 0.00 H new ATOM 431 N ALA A 29 -15.892 4.783 -3.414 1.00 0.00 N ATOM 432 CA ALA A 29 -15.910 5.478 -4.695 1.00 0.00 C ATOM 433 C ALA A 29 -14.503 5.604 -5.270 1.00 0.00 C ATOM 434 O ALA A 29 -13.540 5.101 -4.692 1.00 0.00 O ATOM 435 CB ALA A 29 -16.544 6.853 -4.541 1.00 0.00 C ATOM 0 H ALA A 29 -14.968 4.706 -2.988 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.508 4.890 -5.391 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.551 7.361 -5.506 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -17.567 6.744 -4.181 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.969 7.441 -3.826 1.00 0.00 H new ATOM 441 N GLU A 30 -14.393 6.277 -6.411 1.00 0.00 N ATOM 442 CA GLU A 30 -13.103 6.466 -7.064 1.00 0.00 C ATOM 443 C GLU A 30 -13.044 7.817 -7.771 1.00 0.00 C ATOM 444 O GLU A 30 -13.835 8.093 -8.674 1.00 0.00 O ATOM 445 CB GLU A 30 -12.845 5.341 -8.068 1.00 0.00 C ATOM 446 CG GLU A 30 -11.372 5.128 -8.379 1.00 0.00 C ATOM 447 CD GLU A 30 -11.145 4.563 -9.767 1.00 0.00 C ATOM 448 OE1 GLU A 30 -11.853 4.986 -10.704 1.00 0.00 O ATOM 449 OE2 GLU A 30 -10.257 3.698 -9.916 1.00 0.00 O ATOM 0 H GLU A 30 -15.181 6.700 -6.902 1.00 0.00 H new ATOM 0 HA GLU A 30 -12.329 6.443 -6.297 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -13.263 4.413 -7.677 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -13.375 5.564 -8.994 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.844 6.077 -8.286 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.943 4.451 -7.640 1.00 0.00 H new ATOM 456 N VAL A 31 -12.103 8.657 -7.353 1.00 0.00 N ATOM 457 CA VAL A 31 -11.940 9.979 -7.946 1.00 0.00 C ATOM 458 C VAL A 31 -11.949 9.904 -9.469 1.00 0.00 C ATOM 459 O VAL A 31 -10.977 9.469 -10.084 1.00 0.00 O ATOM 460 CB VAL A 31 -10.629 10.644 -7.484 1.00 0.00 C ATOM 461 CG1 VAL A 31 -10.475 12.018 -8.118 1.00 0.00 C ATOM 462 CG2 VAL A 31 -10.587 10.739 -5.967 1.00 0.00 C ATOM 0 H VAL A 31 -11.442 8.446 -6.606 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.783 10.582 -7.610 1.00 0.00 H new ATOM 0 HB VAL A 31 -9.793 10.025 -7.809 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -9.544 12.472 -7.780 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.457 11.918 -9.203 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.314 12.650 -7.826 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -9.654 11.211 -5.658 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.429 11.335 -5.616 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.647 9.739 -5.538 1.00 0.00 H new ATOM 472 N GLU A 32 -13.055 10.331 -10.070 1.00 0.00 N ATOM 473 CA GLU A 32 -13.191 10.312 -11.522 1.00 0.00 C ATOM 474 C GLU A 32 -12.420 11.466 -12.156 1.00 0.00 C ATOM 475 O GLU A 32 -11.664 11.272 -13.108 1.00 0.00 O ATOM 476 CB GLU A 32 -14.667 10.390 -11.919 1.00 0.00 C ATOM 477 CG GLU A 32 -14.961 9.799 -13.288 1.00 0.00 C ATOM 478 CD GLU A 32 -14.433 10.658 -14.420 1.00 0.00 C ATOM 479 OE1 GLU A 32 -15.107 11.644 -14.782 1.00 0.00 O ATOM 480 OE2 GLU A 32 -13.344 10.343 -14.945 1.00 0.00 O ATOM 0 H GLU A 32 -13.869 10.694 -9.575 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.773 9.374 -11.888 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -15.264 9.868 -11.171 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -14.983 11.433 -11.907 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.517 8.806 -13.354 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -16.038 9.675 -13.403 1.00 0.00 H new ATOM 487 N ALA A 33 -12.618 12.666 -11.622 1.00 0.00 N ATOM 488 CA ALA A 33 -11.941 13.851 -12.134 1.00 0.00 C ATOM 489 C ALA A 33 -12.160 15.049 -11.215 1.00 0.00 C ATOM 490 O ALA A 33 -13.251 15.239 -10.676 1.00 0.00 O ATOM 491 CB ALA A 33 -12.424 14.168 -13.541 1.00 0.00 C ATOM 0 H ALA A 33 -13.242 12.844 -10.835 1.00 0.00 H new ATOM 0 HA ALA A 33 -10.872 13.642 -12.167 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -11.910 15.055 -13.911 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.210 13.325 -14.198 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.498 14.352 -13.524 1.00 0.00 H new ATOM 497 N LEU A 34 -11.117 15.853 -11.040 1.00 0.00 N ATOM 498 CA LEU A 34 -11.195 17.032 -10.185 1.00 0.00 C ATOM 499 C LEU A 34 -11.628 18.257 -10.986 1.00 0.00 C ATOM 500 O LEU A 34 -11.533 18.275 -12.213 1.00 0.00 O ATOM 501 CB LEU A 34 -9.843 17.295 -9.520 1.00 0.00 C ATOM 502 CG LEU A 34 -9.196 16.100 -8.820 1.00 0.00 C ATOM 503 CD1 LEU A 34 -7.699 16.318 -8.666 1.00 0.00 C ATOM 504 CD2 LEU A 34 -9.844 15.861 -7.464 1.00 0.00 C ATOM 0 H LEU A 34 -10.207 15.710 -11.479 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.941 16.842 -9.413 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.153 17.663 -10.279 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.969 18.094 -8.789 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.352 15.214 -9.436 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.256 15.457 -8.166 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.246 16.439 -9.650 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.521 17.214 -8.072 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.371 15.007 -6.980 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.720 16.746 -6.840 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.907 15.659 -7.599 1.00 0.00 H new ATOM 516 N HIS A 35 -12.102 19.280 -10.282 1.00 0.00 N ATOM 517 CA HIS A 35 -12.546 20.511 -10.926 1.00 0.00 C ATOM 518 C HIS A 35 -11.390 21.495 -11.075 1.00 0.00 C ATOM 519 O HIS A 35 -10.374 21.382 -10.388 1.00 0.00 O ATOM 520 CB HIS A 35 -13.678 21.152 -10.123 1.00 0.00 C ATOM 521 CG HIS A 35 -14.393 22.243 -10.860 1.00 0.00 C ATOM 522 ND1 HIS A 35 -14.260 23.578 -10.543 1.00 0.00 N ATOM 523 CD2 HIS A 35 -15.249 22.189 -11.907 1.00 0.00 C ATOM 524 CE1 HIS A 35 -15.006 24.299 -11.361 1.00 0.00 C ATOM 525 NE2 HIS A 35 -15.616 23.480 -12.199 1.00 0.00 N ATOM 0 H HIS A 35 -12.188 19.281 -9.266 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.914 20.259 -11.920 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -14.397 20.381 -9.845 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.271 21.557 -9.197 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -15.581 21.297 -12.418 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -15.101 25.375 -11.347 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -16.256 23.761 -12.942 1.00 0.00 H new ATOM 534 N SER A 36 -11.551 22.459 -11.975 1.00 0.00 N ATOM 535 CA SER A 36 -10.519 23.460 -12.217 1.00 0.00 C ATOM 536 C SER A 36 -10.294 24.319 -10.976 1.00 0.00 C ATOM 537 O SER A 36 -9.160 24.515 -10.540 1.00 0.00 O ATOM 538 CB SER A 36 -10.906 24.347 -13.401 1.00 0.00 C ATOM 539 OG SER A 36 -10.066 25.485 -13.482 1.00 0.00 O ATOM 0 H SER A 36 -12.387 22.568 -12.549 1.00 0.00 H new ATOM 0 HA SER A 36 -9.591 22.939 -12.451 1.00 0.00 H new ATOM 0 HB2 SER A 36 -10.838 23.774 -14.326 1.00 0.00 H new ATOM 0 HB3 SER A 36 -11.944 24.664 -13.298 1.00 0.00 H new ATOM 0 HG SER A 36 -10.333 26.035 -14.248 1.00 0.00 H new ATOM 545 N SER A 37 -11.385 24.830 -10.412 1.00 0.00 N ATOM 546 CA SER A 37 -11.308 25.671 -9.223 1.00 0.00 C ATOM 547 C SER A 37 -10.691 24.907 -8.056 1.00 0.00 C ATOM 548 O SER A 37 -9.596 25.230 -7.597 1.00 0.00 O ATOM 549 CB SER A 37 -12.700 26.175 -8.839 1.00 0.00 C ATOM 550 OG SER A 37 -13.312 26.857 -9.920 1.00 0.00 O ATOM 0 H SER A 37 -12.332 24.676 -10.759 1.00 0.00 H new ATOM 0 HA SER A 37 -10.671 26.525 -9.452 1.00 0.00 H new ATOM 0 HB2 SER A 37 -13.324 25.334 -8.536 1.00 0.00 H new ATOM 0 HB3 SER A 37 -12.625 26.842 -7.980 1.00 0.00 H new ATOM 0 HG SER A 37 -14.201 27.168 -9.649 1.00 0.00 H new ATOM 556 N GLY A 38 -11.404 23.891 -7.579 1.00 0.00 N ATOM 557 CA GLY A 38 -10.911 23.096 -6.469 1.00 0.00 C ATOM 558 C GLY A 38 -11.900 23.027 -5.322 1.00 0.00 C ATOM 559 O GLY A 38 -11.509 23.036 -4.155 1.00 0.00 O ATOM 0 H GLY A 38 -12.313 23.604 -7.941 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.692 22.087 -6.818 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.973 23.520 -6.111 1.00 0.00 H new ATOM 563 N MET A 39 -13.185 22.960 -5.654 1.00 0.00 N ATOM 564 CA MET A 39 -14.233 22.891 -4.642 1.00 0.00 C ATOM 565 C MET A 39 -14.908 21.523 -4.651 1.00 0.00 C ATOM 566 O MET A 39 -15.109 20.910 -3.602 1.00 0.00 O ATOM 567 CB MET A 39 -15.273 23.987 -4.877 1.00 0.00 C ATOM 568 CG MET A 39 -14.689 25.391 -4.867 1.00 0.00 C ATOM 569 SD MET A 39 -15.867 26.637 -5.425 1.00 0.00 S ATOM 570 CE MET A 39 -15.360 26.841 -7.131 1.00 0.00 C ATOM 0 H MET A 39 -13.526 22.952 -6.615 1.00 0.00 H new ATOM 0 HA MET A 39 -13.771 23.043 -3.666 1.00 0.00 H new ATOM 0 HB2 MET A 39 -15.762 23.813 -5.835 1.00 0.00 H new ATOM 0 HB3 MET A 39 -16.043 23.917 -4.108 1.00 0.00 H new ATOM 0 HG2 MET A 39 -14.358 25.636 -3.858 1.00 0.00 H new ATOM 0 HG3 MET A 39 -13.807 25.418 -5.507 1.00 0.00 H new ATOM 0 HE1 MET A 39 -16.187 27.254 -7.709 1.00 0.00 H new ATOM 0 HE2 MET A 39 -14.509 27.520 -7.179 1.00 0.00 H new ATOM 0 HE3 MET A 39 -15.076 25.873 -7.544 1.00 0.00 H new ATOM 580 N THR A 40 -15.256 21.048 -5.843 1.00 0.00 N ATOM 581 CA THR A 40 -15.910 19.753 -5.989 1.00 0.00 C ATOM 582 C THR A 40 -15.131 18.848 -6.936 1.00 0.00 C ATOM 583 O THR A 40 -14.220 19.297 -7.631 1.00 0.00 O ATOM 584 CB THR A 40 -17.350 19.907 -6.512 1.00 0.00 C ATOM 585 OG1 THR A 40 -17.342 20.573 -7.780 1.00 0.00 O ATOM 586 CG2 THR A 40 -18.203 20.692 -5.527 1.00 0.00 C ATOM 0 H THR A 40 -15.096 21.541 -6.722 1.00 0.00 H new ATOM 0 HA THR A 40 -15.938 19.299 -4.998 1.00 0.00 H new ATOM 0 HB THR A 40 -17.779 18.912 -6.627 1.00 0.00 H new ATOM 0 HG1 THR A 40 -18.261 20.666 -8.107 1.00 0.00 H new ATOM 0 HG21 THR A 40 -19.216 20.788 -5.918 1.00 0.00 H new ATOM 0 HG22 THR A 40 -18.231 20.168 -4.572 1.00 0.00 H new ATOM 0 HG23 THR A 40 -17.774 21.684 -5.384 1.00 0.00 H new ATOM 594 N ALA A 41 -15.496 17.570 -6.960 1.00 0.00 N ATOM 595 CA ALA A 41 -14.833 16.602 -7.824 1.00 0.00 C ATOM 596 C ALA A 41 -15.770 15.453 -8.182 1.00 0.00 C ATOM 597 O ALA A 41 -16.563 15.006 -7.355 1.00 0.00 O ATOM 598 CB ALA A 41 -13.575 16.070 -7.154 1.00 0.00 C ATOM 0 H ALA A 41 -16.248 17.181 -6.390 1.00 0.00 H new ATOM 0 HA ALA A 41 -14.553 17.109 -8.747 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.090 15.348 -7.811 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.892 16.896 -6.955 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -13.840 15.585 -6.215 1.00 0.00 H new ATOM 604 N VAL A 42 -15.673 14.981 -9.421 1.00 0.00 N ATOM 605 CA VAL A 42 -16.512 13.884 -9.888 1.00 0.00 C ATOM 606 C VAL A 42 -16.004 12.544 -9.367 1.00 0.00 C ATOM 607 O VAL A 42 -14.904 12.109 -9.708 1.00 0.00 O ATOM 608 CB VAL A 42 -16.568 13.836 -11.427 1.00 0.00 C ATOM 609 CG1 VAL A 42 -17.494 12.723 -11.893 1.00 0.00 C ATOM 610 CG2 VAL A 42 -17.011 15.180 -11.985 1.00 0.00 C ATOM 0 H VAL A 42 -15.022 15.341 -10.119 1.00 0.00 H new ATOM 0 HA VAL A 42 -17.515 14.065 -9.501 1.00 0.00 H new ATOM 0 HB VAL A 42 -15.568 13.624 -11.804 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -17.521 12.704 -12.983 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -17.127 11.766 -11.523 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -18.498 12.900 -11.508 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -17.045 15.129 -13.073 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -18.002 15.424 -11.602 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -16.304 15.951 -11.680 1.00 0.00 H new ATOM 620 N VAL A 43 -16.815 11.892 -8.539 1.00 0.00 N ATOM 621 CA VAL A 43 -16.449 10.599 -7.972 1.00 0.00 C ATOM 622 C VAL A 43 -17.393 9.502 -8.450 1.00 0.00 C ATOM 623 O VAL A 43 -18.599 9.718 -8.580 1.00 0.00 O ATOM 624 CB VAL A 43 -16.463 10.638 -6.432 1.00 0.00 C ATOM 625 CG1 VAL A 43 -15.383 11.574 -5.911 1.00 0.00 C ATOM 626 CG2 VAL A 43 -17.834 11.058 -5.923 1.00 0.00 C ATOM 0 H VAL A 43 -17.729 12.238 -8.246 1.00 0.00 H new ATOM 0 HA VAL A 43 -15.438 10.378 -8.314 1.00 0.00 H new ATOM 0 HB VAL A 43 -16.252 9.636 -6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -15.409 11.588 -4.821 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -14.406 11.225 -6.247 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -15.559 12.580 -6.291 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -17.826 11.080 -4.833 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -18.076 12.050 -6.305 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -18.584 10.345 -6.266 1.00 0.00 H new ATOM 636 N LYS A 44 -16.838 8.324 -8.711 1.00 0.00 N ATOM 637 CA LYS A 44 -17.630 7.190 -9.174 1.00 0.00 C ATOM 638 C LYS A 44 -17.857 6.189 -8.046 1.00 0.00 C ATOM 639 O LYS A 44 -16.917 5.788 -7.359 1.00 0.00 O ATOM 640 CB LYS A 44 -16.933 6.501 -10.349 1.00 0.00 C ATOM 641 CG LYS A 44 -17.336 5.048 -10.528 1.00 0.00 C ATOM 642 CD LYS A 44 -17.074 4.567 -11.945 1.00 0.00 C ATOM 643 CE LYS A 44 -18.241 4.885 -12.867 1.00 0.00 C ATOM 644 NZ LYS A 44 -17.954 4.505 -14.278 1.00 0.00 N ATOM 0 H LYS A 44 -15.842 8.129 -8.610 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.599 7.565 -9.504 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -17.158 7.047 -11.265 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.854 6.555 -10.203 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.783 4.427 -9.824 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -18.394 4.931 -10.293 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -16.168 5.037 -12.328 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.897 3.491 -11.938 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -19.130 4.357 -12.523 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -18.464 5.951 -12.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -18.796 4.059 -14.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -17.707 5.355 -14.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.159 3.835 -14.302 1.00 0.00 H new ATOM 658 N PHE A 45 -19.110 5.786 -7.861 1.00 0.00 N ATOM 659 CA PHE A 45 -19.460 4.831 -6.817 1.00 0.00 C ATOM 660 C PHE A 45 -19.358 3.399 -7.333 1.00 0.00 C ATOM 661 O PHE A 45 -20.070 3.007 -8.258 1.00 0.00 O ATOM 662 CB PHE A 45 -20.877 5.100 -6.304 1.00 0.00 C ATOM 663 CG PHE A 45 -20.970 6.295 -5.399 1.00 0.00 C ATOM 664 CD1 PHE A 45 -20.515 6.228 -4.092 1.00 0.00 C ATOM 665 CD2 PHE A 45 -21.513 7.485 -5.855 1.00 0.00 C ATOM 666 CE1 PHE A 45 -20.599 7.326 -3.257 1.00 0.00 C ATOM 667 CE2 PHE A 45 -21.599 8.586 -5.025 1.00 0.00 C ATOM 668 CZ PHE A 45 -21.143 8.506 -3.723 1.00 0.00 C ATOM 0 H PHE A 45 -19.900 6.106 -8.421 1.00 0.00 H new ATOM 0 HA PHE A 45 -18.754 4.954 -5.996 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -21.541 5.247 -7.156 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -21.234 4.220 -5.769 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -20.090 5.307 -3.721 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -21.873 7.553 -6.871 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -20.239 7.261 -2.241 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -22.022 9.509 -5.393 1.00 0.00 H new ATOM 0 HZ PHE A 45 -21.212 9.365 -3.072 1.00 0.00 H new ATOM 678 N THR A 46 -18.465 2.621 -6.729 1.00 0.00 N ATOM 679 CA THR A 46 -18.266 1.233 -7.128 1.00 0.00 C ATOM 680 C THR A 46 -19.553 0.430 -6.983 1.00 0.00 C ATOM 681 O THR A 46 -19.830 -0.467 -7.779 1.00 0.00 O ATOM 682 CB THR A 46 -17.159 0.562 -6.294 1.00 0.00 C ATOM 683 OG1 THR A 46 -16.609 -0.548 -7.012 1.00 0.00 O ATOM 684 CG2 THR A 46 -17.702 0.087 -4.955 1.00 0.00 C ATOM 0 H THR A 46 -17.868 2.929 -5.961 1.00 0.00 H new ATOM 0 HA THR A 46 -17.964 1.245 -8.175 1.00 0.00 H new ATOM 0 HB THR A 46 -16.377 1.299 -6.110 1.00 0.00 H new ATOM 0 HG1 THR A 46 -15.905 -0.968 -6.475 1.00 0.00 H new ATOM 0 HG21 THR A 46 -16.902 -0.383 -4.384 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.093 0.939 -4.398 1.00 0.00 H new ATOM 0 HG23 THR A 46 -18.501 -0.635 -5.122 1.00 0.00 H new ATOM 692 N ASP A 47 -20.338 0.757 -5.962 1.00 0.00 N ATOM 693 CA ASP A 47 -21.598 0.067 -5.713 1.00 0.00 C ATOM 694 C ASP A 47 -22.289 -0.291 -7.025 1.00 0.00 C ATOM 695 O ASP A 47 -22.678 -1.439 -7.241 1.00 0.00 O ATOM 696 CB ASP A 47 -22.520 0.936 -4.857 1.00 0.00 C ATOM 697 CG ASP A 47 -22.239 0.792 -3.374 1.00 0.00 C ATOM 698 OD1 ASP A 47 -21.235 1.364 -2.903 1.00 0.00 O ATOM 699 OD2 ASP A 47 -23.024 0.107 -2.685 1.00 0.00 O ATOM 0 H ASP A 47 -20.123 1.496 -5.293 1.00 0.00 H new ATOM 0 HA ASP A 47 -21.379 -0.855 -5.175 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -22.402 1.980 -5.146 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -23.557 0.665 -5.055 1.00 0.00 H new ATOM 704 N TYR A 48 -22.440 0.699 -7.897 1.00 0.00 N ATOM 705 CA TYR A 48 -23.088 0.490 -9.187 1.00 0.00 C ATOM 706 C TYR A 48 -22.224 1.027 -10.324 1.00 0.00 C ATOM 707 O TYR A 48 -22.070 0.381 -11.360 1.00 0.00 O ATOM 708 CB TYR A 48 -24.459 1.168 -9.209 1.00 0.00 C ATOM 709 CG TYR A 48 -25.276 0.921 -7.961 1.00 0.00 C ATOM 710 CD1 TYR A 48 -25.124 1.724 -6.837 1.00 0.00 C ATOM 711 CD2 TYR A 48 -26.202 -0.114 -7.906 1.00 0.00 C ATOM 712 CE1 TYR A 48 -25.868 1.502 -5.694 1.00 0.00 C ATOM 713 CE2 TYR A 48 -26.951 -0.343 -6.768 1.00 0.00 C ATOM 714 CZ TYR A 48 -26.780 0.467 -5.665 1.00 0.00 C ATOM 715 OH TYR A 48 -27.525 0.244 -4.529 1.00 0.00 O ATOM 0 H TYR A 48 -22.123 1.655 -7.735 1.00 0.00 H new ATOM 0 HA TYR A 48 -23.219 -0.583 -9.330 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -24.322 2.242 -9.337 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -25.017 0.812 -10.075 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -24.412 2.536 -6.857 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -26.338 -0.750 -8.768 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -25.736 2.135 -4.829 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -27.666 -1.152 -6.742 1.00 0.00 H new ATOM 0 HH TYR A 48 -28.120 -0.521 -4.673 1.00 0.00 H new ATOM 725 N GLY A 49 -21.663 2.215 -10.122 1.00 0.00 N ATOM 726 CA GLY A 49 -20.821 2.820 -11.137 1.00 0.00 C ATOM 727 C GLY A 49 -21.417 4.095 -11.700 1.00 0.00 C ATOM 728 O GLY A 49 -21.326 4.355 -12.899 1.00 0.00 O ATOM 0 H GLY A 49 -21.777 2.769 -9.273 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -19.842 3.038 -10.710 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -20.664 2.107 -11.947 1.00 0.00 H new ATOM 732 N ASN A 50 -22.032 4.893 -10.832 1.00 0.00 N ATOM 733 CA ASN A 50 -22.647 6.147 -11.250 1.00 0.00 C ATOM 734 C ASN A 50 -21.836 7.342 -10.758 1.00 0.00 C ATOM 735 O ASN A 50 -21.369 7.362 -9.619 1.00 0.00 O ATOM 736 CB ASN A 50 -24.080 6.237 -10.721 1.00 0.00 C ATOM 737 CG ASN A 50 -24.216 5.671 -9.321 1.00 0.00 C ATOM 738 OD1 ASN A 50 -24.432 4.472 -9.142 1.00 0.00 O ATOM 739 ND2 ASN A 50 -24.090 6.533 -8.319 1.00 0.00 N ATOM 0 H ASN A 50 -22.117 4.693 -9.835 1.00 0.00 H new ATOM 0 HA ASN A 50 -22.666 6.168 -12.340 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -24.400 7.279 -10.721 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -24.747 5.699 -11.394 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -24.172 6.210 -7.355 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -23.911 7.518 -8.513 1.00 0.00 H new ATOM 746 N TYR A 51 -21.673 8.336 -11.624 1.00 0.00 N ATOM 747 CA TYR A 51 -20.917 9.534 -11.280 1.00 0.00 C ATOM 748 C TYR A 51 -21.752 10.476 -10.419 1.00 0.00 C ATOM 749 O TYR A 51 -22.957 10.618 -10.624 1.00 0.00 O ATOM 750 CB TYR A 51 -20.458 10.255 -12.548 1.00 0.00 C ATOM 751 CG TYR A 51 -19.552 9.421 -13.425 1.00 0.00 C ATOM 752 CD1 TYR A 51 -18.463 8.745 -12.888 1.00 0.00 C ATOM 753 CD2 TYR A 51 -19.785 9.309 -14.790 1.00 0.00 C ATOM 754 CE1 TYR A 51 -17.632 7.982 -13.686 1.00 0.00 C ATOM 755 CE2 TYR A 51 -18.960 8.548 -15.595 1.00 0.00 C ATOM 756 CZ TYR A 51 -17.885 7.887 -15.039 1.00 0.00 C ATOM 757 OH TYR A 51 -17.060 7.127 -15.837 1.00 0.00 O ATOM 0 H TYR A 51 -22.055 8.336 -12.570 1.00 0.00 H new ATOM 0 HA TYR A 51 -20.041 9.228 -10.708 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -21.334 10.552 -13.124 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -19.936 11.170 -12.267 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -18.263 8.817 -11.829 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -20.626 9.826 -15.229 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -16.789 7.463 -13.253 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -19.156 8.471 -16.654 1.00 0.00 H new ATOM 0 HH TYR A 51 -17.377 7.164 -16.764 1.00 0.00 H new ATOM 767 N GLU A 52 -21.102 11.119 -9.454 1.00 0.00 N ATOM 768 CA GLU A 52 -21.784 12.049 -8.561 1.00 0.00 C ATOM 769 C GLU A 52 -20.865 13.203 -8.172 1.00 0.00 C ATOM 770 O GLU A 52 -19.722 12.991 -7.771 1.00 0.00 O ATOM 771 CB GLU A 52 -22.268 11.321 -7.305 1.00 0.00 C ATOM 772 CG GLU A 52 -23.551 10.535 -7.513 1.00 0.00 C ATOM 773 CD GLU A 52 -24.640 11.360 -8.173 1.00 0.00 C ATOM 774 OE1 GLU A 52 -24.692 12.582 -7.922 1.00 0.00 O ATOM 775 OE2 GLU A 52 -25.439 10.783 -8.940 1.00 0.00 O ATOM 0 H GLU A 52 -20.104 11.013 -9.271 1.00 0.00 H new ATOM 0 HA GLU A 52 -22.645 12.457 -9.091 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -21.486 10.641 -6.966 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -22.424 12.050 -6.510 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -23.341 9.659 -8.127 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -23.909 10.170 -6.550 1.00 0.00 H new ATOM 782 N GLU A 53 -21.375 14.425 -8.295 1.00 0.00 N ATOM 783 CA GLU A 53 -20.600 15.613 -7.957 1.00 0.00 C ATOM 784 C GLU A 53 -20.595 15.849 -6.450 1.00 0.00 C ATOM 785 O GLU A 53 -21.555 16.378 -5.890 1.00 0.00 O ATOM 786 CB GLU A 53 -21.166 16.840 -8.675 1.00 0.00 C ATOM 787 CG GLU A 53 -20.330 18.094 -8.488 1.00 0.00 C ATOM 788 CD GLU A 53 -20.937 19.306 -9.168 1.00 0.00 C ATOM 789 OE1 GLU A 53 -21.998 19.776 -8.707 1.00 0.00 O ATOM 790 OE2 GLU A 53 -20.349 19.785 -10.160 1.00 0.00 O ATOM 0 H GLU A 53 -22.320 14.618 -8.626 1.00 0.00 H new ATOM 0 HA GLU A 53 -19.573 15.451 -8.285 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -21.246 16.622 -9.740 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -22.176 17.029 -8.312 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -20.219 18.297 -7.423 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -19.330 17.922 -8.885 1.00 0.00 H new ATOM 797 N VAL A 54 -19.506 15.453 -5.798 1.00 0.00 N ATOM 798 CA VAL A 54 -19.375 15.621 -4.356 1.00 0.00 C ATOM 799 C VAL A 54 -18.197 16.527 -4.013 1.00 0.00 C ATOM 800 O VAL A 54 -17.202 16.570 -4.737 1.00 0.00 O ATOM 801 CB VAL A 54 -19.189 14.266 -3.647 1.00 0.00 C ATOM 802 CG1 VAL A 54 -19.556 14.379 -2.175 1.00 0.00 C ATOM 803 CG2 VAL A 54 -20.018 13.190 -4.331 1.00 0.00 C ATOM 0 H VAL A 54 -18.702 15.014 -6.246 1.00 0.00 H new ATOM 0 HA VAL A 54 -20.299 16.082 -4.006 1.00 0.00 H new ATOM 0 HB VAL A 54 -18.139 13.981 -3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -19.418 13.412 -1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -18.915 15.119 -1.696 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -20.598 14.686 -2.082 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -19.875 12.239 -3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -21.072 13.466 -4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -19.702 13.093 -5.370 1.00 0.00 H new ATOM 813 N LEU A 55 -18.317 17.250 -2.905 1.00 0.00 N ATOM 814 CA LEU A 55 -17.261 18.156 -2.465 1.00 0.00 C ATOM 815 C LEU A 55 -16.030 17.378 -2.012 1.00 0.00 C ATOM 816 O LEU A 55 -16.142 16.272 -1.481 1.00 0.00 O ATOM 817 CB LEU A 55 -17.766 19.043 -1.326 1.00 0.00 C ATOM 818 CG LEU A 55 -18.449 20.346 -1.742 1.00 0.00 C ATOM 819 CD1 LEU A 55 -19.404 20.819 -0.657 1.00 0.00 C ATOM 820 CD2 LEU A 55 -17.413 21.418 -2.047 1.00 0.00 C ATOM 0 H LEU A 55 -19.134 17.227 -2.295 1.00 0.00 H new ATOM 0 HA LEU A 55 -16.980 18.785 -3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.468 18.464 -0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -16.922 19.288 -0.682 1.00 0.00 H new ATOM 0 HG LEU A 55 -19.025 20.158 -2.648 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -19.881 21.748 -0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -20.167 20.059 -0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.850 20.990 0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -17.918 22.338 -2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -16.809 21.603 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -16.769 21.081 -2.860 1.00 0.00 H new ATOM 832 N LEU A 56 -14.857 17.964 -2.222 1.00 0.00 N ATOM 833 CA LEU A 56 -13.603 17.327 -1.833 1.00 0.00 C ATOM 834 C LEU A 56 -13.508 17.194 -0.316 1.00 0.00 C ATOM 835 O LEU A 56 -12.860 16.281 0.197 1.00 0.00 O ATOM 836 CB LEU A 56 -12.414 18.132 -2.361 1.00 0.00 C ATOM 837 CG LEU A 56 -12.317 18.266 -3.881 1.00 0.00 C ATOM 838 CD1 LEU A 56 -11.286 19.318 -4.258 1.00 0.00 C ATOM 839 CD2 LEU A 56 -11.970 16.926 -4.513 1.00 0.00 C ATOM 0 H LEU A 56 -14.747 18.879 -2.659 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.580 16.328 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -12.458 19.132 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -11.497 17.668 -1.998 1.00 0.00 H new ATOM 0 HG LEU A 56 -13.287 18.584 -4.262 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -11.230 19.400 -5.343 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -11.577 20.280 -3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -10.311 19.029 -3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -11.905 17.040 -5.595 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -11.012 16.579 -4.127 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.744 16.198 -4.271 1.00 0.00 H new ATOM 851 N SER A 57 -14.160 18.108 0.395 1.00 0.00 N ATOM 852 CA SER A 57 -14.147 18.093 1.853 1.00 0.00 C ATOM 853 C SER A 57 -15.027 16.970 2.393 1.00 0.00 C ATOM 854 O SER A 57 -14.984 16.648 3.579 1.00 0.00 O ATOM 855 CB SER A 57 -14.625 19.439 2.402 1.00 0.00 C ATOM 856 OG SER A 57 -13.627 20.434 2.254 1.00 0.00 O ATOM 0 H SER A 57 -14.704 18.868 -0.014 1.00 0.00 H new ATOM 0 HA SER A 57 -13.122 17.918 2.181 1.00 0.00 H new ATOM 0 HB2 SER A 57 -15.531 19.747 1.880 1.00 0.00 H new ATOM 0 HB3 SER A 57 -14.885 19.334 3.455 1.00 0.00 H new ATOM 0 HG SER A 57 -13.958 21.285 2.611 1.00 0.00 H new ATOM 862 N ASN A 58 -15.826 16.377 1.511 1.00 0.00 N ATOM 863 CA ASN A 58 -16.718 15.290 1.898 1.00 0.00 C ATOM 864 C ASN A 58 -16.187 13.948 1.402 1.00 0.00 C ATOM 865 O ASN A 58 -16.951 13.006 1.193 1.00 0.00 O ATOM 866 CB ASN A 58 -18.123 15.532 1.342 1.00 0.00 C ATOM 867 CG ASN A 58 -18.765 16.779 1.918 1.00 0.00 C ATOM 868 OD1 ASN A 58 -18.326 17.301 2.942 1.00 0.00 O ATOM 869 ND2 ASN A 58 -19.811 17.263 1.259 1.00 0.00 N ATOM 0 H ASN A 58 -15.874 16.631 0.524 1.00 0.00 H new ATOM 0 HA ASN A 58 -16.765 15.262 2.987 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -18.071 15.621 0.257 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -18.751 14.669 1.561 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -20.284 18.100 1.598 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -20.141 16.797 0.414 1.00 0.00 H new ATOM 876 N ILE A 59 -14.874 13.871 1.215 1.00 0.00 N ATOM 877 CA ILE A 59 -14.240 12.645 0.746 1.00 0.00 C ATOM 878 C ILE A 59 -13.222 12.129 1.757 1.00 0.00 C ATOM 879 O ILE A 59 -12.503 12.908 2.383 1.00 0.00 O ATOM 880 CB ILE A 59 -13.539 12.857 -0.609 1.00 0.00 C ATOM 881 CG1 ILE A 59 -14.336 13.836 -1.473 1.00 0.00 C ATOM 882 CG2 ILE A 59 -13.364 11.528 -1.329 1.00 0.00 C ATOM 883 CD1 ILE A 59 -13.853 13.911 -2.904 1.00 0.00 C ATOM 0 H ILE A 59 -14.228 14.643 1.381 1.00 0.00 H new ATOM 0 HA ILE A 59 -15.033 11.907 0.625 1.00 0.00 H new ATOM 0 HB ILE A 59 -12.552 13.282 -0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -15.385 13.542 -1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -14.281 14.829 -1.027 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -12.867 11.695 -2.285 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -12.758 10.860 -0.717 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -14.341 11.076 -1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -14.464 14.624 -3.457 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -12.812 14.235 -2.920 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -13.934 12.928 -3.367 1.00 0.00 H new ATOM 895 N LYS A 60 -13.165 10.811 1.911 1.00 0.00 N ATOM 896 CA LYS A 60 -12.233 10.189 2.844 1.00 0.00 C ATOM 897 C LYS A 60 -11.351 9.167 2.133 1.00 0.00 C ATOM 898 O LYS A 60 -11.807 8.405 1.281 1.00 0.00 O ATOM 899 CB LYS A 60 -12.997 9.512 3.985 1.00 0.00 C ATOM 900 CG LYS A 60 -14.198 10.306 4.468 1.00 0.00 C ATOM 901 CD LYS A 60 -13.781 11.641 5.064 1.00 0.00 C ATOM 902 CE LYS A 60 -14.988 12.496 5.415 1.00 0.00 C ATOM 903 NZ LYS A 60 -15.452 12.254 6.810 1.00 0.00 N ATOM 0 H LYS A 60 -13.754 10.152 1.401 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.594 10.971 3.255 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -13.331 8.529 3.654 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -12.317 9.352 4.822 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -14.882 10.476 3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -14.742 9.727 5.215 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.182 11.470 5.959 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.149 12.176 4.355 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.735 13.549 5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.800 12.281 4.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -16.471 12.044 6.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.934 11.448 7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.276 13.102 7.386 1.00 0.00 H new ATOM 917 N PRO A 61 -10.059 9.150 2.490 1.00 0.00 N ATOM 918 CA PRO A 61 -9.087 8.225 1.899 1.00 0.00 C ATOM 919 C PRO A 61 -9.326 6.781 2.326 1.00 0.00 C ATOM 920 O PRO A 61 -9.220 6.447 3.507 1.00 0.00 O ATOM 921 CB PRO A 61 -7.745 8.728 2.439 1.00 0.00 C ATOM 922 CG PRO A 61 -8.086 9.425 3.710 1.00 0.00 C ATOM 923 CD PRO A 61 -9.446 10.031 3.499 1.00 0.00 C ATOM 0 HA PRO A 61 -9.146 8.212 0.811 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -7.054 7.903 2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.263 9.405 1.733 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.096 8.727 4.547 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.349 10.193 3.944 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.026 10.049 4.422 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.377 11.060 3.146 1.00 0.00 H new ATOM 931 N VAL A 62 -9.648 5.928 1.359 1.00 0.00 N ATOM 932 CA VAL A 62 -9.901 4.519 1.636 1.00 0.00 C ATOM 933 C VAL A 62 -8.691 3.862 2.290 1.00 0.00 C ATOM 934 O VAL A 62 -7.554 4.074 1.869 1.00 0.00 O ATOM 935 CB VAL A 62 -10.256 3.750 0.350 1.00 0.00 C ATOM 936 CG1 VAL A 62 -10.469 2.274 0.651 1.00 0.00 C ATOM 937 CG2 VAL A 62 -11.489 4.351 -0.308 1.00 0.00 C ATOM 0 H VAL A 62 -9.740 6.188 0.377 1.00 0.00 H new ATOM 0 HA VAL A 62 -10.748 4.478 2.321 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.422 3.838 -0.346 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -10.719 1.747 -0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -9.556 1.853 1.073 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -11.284 2.162 1.366 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -11.725 3.795 -1.215 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -12.332 4.296 0.381 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -11.295 5.393 -0.562 1.00 0.00 H new