USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 20 ASN : amide:sc= 0.754 K(o=0.75,f=-7.7!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -171:sc=-0.00146 (180deg=-0.128) USER MOD Single : A 15 THR OG1 : rot 33:sc= 0.12 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 24 ASN : amide:sc= 0.275 X(o=0.28,f=-0.049) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.02 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.848 -2.608 -24.946 1.00 0.00 N ATOM 59 CA PRO A 4 -15.874 -3.569 -24.530 1.00 0.00 C ATOM 60 C PRO A 4 -15.490 -4.414 -23.305 1.00 0.00 C ATOM 61 O PRO A 4 -14.391 -4.969 -23.218 1.00 0.00 O ATOM 62 CB PRO A 4 -16.147 -4.443 -25.758 1.00 0.00 C ATOM 63 CG PRO A 4 -15.851 -3.487 -26.909 1.00 0.00 C ATOM 64 CD PRO A 4 -14.648 -2.702 -26.386 1.00 0.00 C ATOM 0 HA PRO A 4 -16.763 -3.033 -24.198 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.503 -5.322 -25.783 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -17.176 -4.802 -25.781 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.618 -4.021 -27.830 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.698 -2.836 -27.124 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.713 -3.211 -26.621 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.595 -1.713 -26.841 1.00 0.00 H new ATOM 72 N GLY A 5 -16.422 -4.518 -22.356 1.00 0.00 N ATOM 73 CA GLY A 5 -16.294 -5.298 -21.119 1.00 0.00 C ATOM 74 C GLY A 5 -15.476 -4.655 -19.987 1.00 0.00 C ATOM 75 O GLY A 5 -15.551 -5.138 -18.858 1.00 0.00 O ATOM 0 H GLY A 5 -17.322 -4.044 -22.429 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.295 -5.506 -20.741 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.840 -6.258 -21.366 1.00 0.00 H new ATOM 79 N TRP A 6 -14.732 -3.572 -20.234 1.00 0.00 N ATOM 80 CA TRP A 6 -13.936 -2.874 -19.211 1.00 0.00 C ATOM 81 C TRP A 6 -14.755 -1.864 -18.392 1.00 0.00 C ATOM 82 O TRP A 6 -15.628 -1.170 -18.919 1.00 0.00 O ATOM 83 CB TRP A 6 -12.739 -2.165 -19.853 1.00 0.00 C ATOM 84 CG TRP A 6 -11.700 -3.037 -20.489 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.703 -3.403 -21.788 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.512 -3.663 -19.902 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.597 -4.173 -22.064 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.857 -4.411 -20.928 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.911 -3.678 -18.620 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.713 -5.181 -20.689 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.731 -4.417 -18.379 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.144 -5.180 -19.404 1.00 0.00 C ATOM 0 H TRP A 6 -14.663 -3.148 -21.159 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.588 -3.642 -18.520 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.117 -1.479 -20.611 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.253 -1.559 -19.088 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.463 -3.131 -22.506 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.356 -4.523 -22.991 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.361 -3.116 -17.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.273 -5.768 -21.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.276 -4.396 -17.400 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.258 -5.764 -19.204 1.00 0.00 H new ATOM 103 N GLU A 7 -14.417 -1.728 -17.108 1.00 0.00 N ATOM 104 CA GLU A 7 -14.910 -0.684 -16.197 1.00 0.00 C ATOM 105 C GLU A 7 -13.849 -0.340 -15.127 1.00 0.00 C ATOM 106 O GLU A 7 -12.970 -1.156 -14.821 1.00 0.00 O ATOM 107 CB GLU A 7 -16.248 -1.135 -15.574 1.00 0.00 C ATOM 108 CG GLU A 7 -17.008 -0.076 -14.757 1.00 0.00 C ATOM 109 CD GLU A 7 -17.240 1.241 -15.526 1.00 0.00 C ATOM 110 OE1 GLU A 7 -16.300 2.067 -15.626 1.00 0.00 O ATOM 111 OE2 GLU A 7 -18.363 1.475 -16.035 1.00 0.00 O ATOM 0 H GLU A 7 -13.766 -2.367 -16.652 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.092 0.233 -16.758 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.900 -1.482 -16.376 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -16.054 -1.991 -14.928 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -17.971 -0.485 -14.453 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -16.450 0.138 -13.845 1.00 0.00 H new ATOM 118 N LYS A 8 -13.915 0.861 -14.540 1.00 0.00 N ATOM 119 CA LYS A 8 -13.077 1.269 -13.402 1.00 0.00 C ATOM 120 C LYS A 8 -13.420 0.480 -12.136 1.00 0.00 C ATOM 121 O LYS A 8 -14.585 0.188 -11.849 1.00 0.00 O ATOM 122 CB LYS A 8 -13.187 2.781 -13.151 1.00 0.00 C ATOM 123 CG LYS A 8 -12.344 3.542 -14.179 1.00 0.00 C ATOM 124 CD LYS A 8 -12.495 5.067 -14.094 1.00 0.00 C ATOM 125 CE LYS A 8 -11.859 5.624 -12.814 1.00 0.00 C ATOM 126 NZ LYS A 8 -11.963 7.104 -12.754 1.00 0.00 N ATOM 0 H LYS A 8 -14.561 1.589 -14.846 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.043 1.041 -13.661 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.229 3.095 -13.218 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.847 3.017 -12.143 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.295 3.281 -14.040 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.624 3.213 -15.180 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.029 5.529 -14.964 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.552 5.331 -14.121 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.349 5.188 -11.943 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.810 5.330 -12.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.523 7.448 -11.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.474 7.520 -13.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.965 7.383 -12.771 1.00 0.00 H new ATOM 140 N ARG A 9 -12.379 0.167 -11.372 1.00 0.00 N ATOM 141 CA ARG A 9 -12.395 -0.612 -10.118 1.00 0.00 C ATOM 142 C ARG A 9 -11.330 -0.084 -9.141 1.00 0.00 C ATOM 143 O ARG A 9 -10.504 0.746 -9.520 1.00 0.00 O ATOM 144 CB ARG A 9 -12.224 -2.101 -10.491 1.00 0.00 C ATOM 145 CG ARG A 9 -12.649 -3.071 -9.378 1.00 0.00 C ATOM 146 CD ARG A 9 -12.778 -4.503 -9.915 1.00 0.00 C ATOM 147 NE ARG A 9 -13.108 -5.447 -8.830 1.00 0.00 N ATOM 148 CZ ARG A 9 -13.323 -6.745 -8.945 1.00 0.00 C ATOM 149 NH1 ARG A 9 -13.283 -7.364 -10.090 1.00 0.00 N ATOM 150 NH2 ARG A 9 -13.585 -7.461 -7.889 1.00 0.00 N ATOM 0 H ARG A 9 -11.436 0.465 -11.620 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.341 -0.504 -9.588 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.809 -2.311 -11.386 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.179 -2.286 -10.742 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.917 -3.046 -8.570 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.601 -2.750 -8.955 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.552 -4.539 -10.681 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.844 -4.802 -10.391 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.177 -5.055 -7.891 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.079 -6.844 -10.944 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.455 -8.368 -10.133 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.625 -7.019 -6.970 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.751 -8.463 -7.981 1.00 0.00 H new ATOM 164 N MET A 10 -11.354 -0.508 -7.878 1.00 0.00 N ATOM 165 CA MET A 10 -10.476 0.035 -6.833 1.00 0.00 C ATOM 166 C MET A 10 -10.223 -0.945 -5.679 1.00 0.00 C ATOM 167 O MET A 10 -11.117 -1.672 -5.240 1.00 0.00 O ATOM 168 CB MET A 10 -11.003 1.389 -6.309 1.00 0.00 C ATOM 169 CG MET A 10 -12.353 1.356 -5.571 1.00 0.00 C ATOM 170 SD MET A 10 -13.839 0.966 -6.549 1.00 0.00 S ATOM 171 CE MET A 10 -13.880 2.372 -7.699 1.00 0.00 C ATOM 0 H MET A 10 -11.983 -1.239 -7.546 1.00 0.00 H new ATOM 0 HA MET A 10 -9.509 0.199 -7.307 1.00 0.00 H new ATOM 0 HB2 MET A 10 -10.256 1.810 -5.636 1.00 0.00 H new ATOM 0 HB3 MET A 10 -11.092 2.072 -7.154 1.00 0.00 H new ATOM 0 HG2 MET A 10 -12.278 0.624 -4.767 1.00 0.00 H new ATOM 0 HG3 MET A 10 -12.504 2.329 -5.104 1.00 0.00 H new ATOM 0 HE1 MET A 10 -14.818 2.361 -8.254 1.00 0.00 H new ATOM 0 HE2 MET A 10 -13.802 3.303 -7.138 1.00 0.00 H new ATOM 0 HE3 MET A 10 -13.045 2.297 -8.396 1.00 0.00 H new ATOM 181 N PHE A 11 -8.977 -0.963 -5.201 1.00 0.00 N ATOM 182 CA PHE A 11 -8.544 -1.692 -4.006 1.00 0.00 C ATOM 183 C PHE A 11 -9.042 -1.012 -2.717 1.00 0.00 C ATOM 184 O PHE A 11 -9.259 0.203 -2.679 1.00 0.00 O ATOM 185 CB PHE A 11 -7.010 -1.793 -4.000 1.00 0.00 C ATOM 186 CG PHE A 11 -6.413 -2.632 -5.117 1.00 0.00 C ATOM 187 CD1 PHE A 11 -6.308 -4.028 -4.966 1.00 0.00 C ATOM 188 CD2 PHE A 11 -5.931 -2.023 -6.292 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.724 -4.808 -5.980 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.353 -2.804 -7.309 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.248 -4.197 -7.154 1.00 0.00 C ATOM 0 H PHE A 11 -8.216 -0.454 -5.650 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.978 -2.692 -4.035 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.595 -0.787 -4.062 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.693 -2.211 -3.044 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.677 -4.501 -4.068 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.006 -0.952 -6.413 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.641 -5.878 -5.857 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.989 -2.333 -8.210 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.803 -4.797 -7.934 1.00 0.00 H new ATOM 231 N THR A 15 -6.601 2.662 -4.039 1.00 0.00 N ATOM 232 CA THR A 15 -5.878 2.674 -5.330 1.00 0.00 C ATOM 233 C THR A 15 -6.805 2.235 -6.465 1.00 0.00 C ATOM 234 O THR A 15 -7.446 1.187 -6.371 1.00 0.00 O ATOM 235 CB THR A 15 -4.633 1.766 -5.291 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.795 2.136 -4.220 1.00 0.00 O ATOM 237 CG2 THR A 15 -3.792 1.835 -6.568 1.00 0.00 C ATOM 0 HA THR A 15 -5.546 3.697 -5.510 1.00 0.00 H new ATOM 0 HB THR A 15 -5.014 0.751 -5.178 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.341 2.465 -3.476 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.932 1.172 -6.473 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.397 1.525 -7.420 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.447 2.857 -6.722 1.00 0.00 H new ATOM 245 N VAL A 16 -6.874 3.019 -7.545 1.00 0.00 N ATOM 246 CA VAL A 16 -7.780 2.808 -8.688 1.00 0.00 C ATOM 247 C VAL A 16 -7.087 2.032 -9.815 1.00 0.00 C ATOM 248 O VAL A 16 -5.901 2.232 -10.086 1.00 0.00 O ATOM 249 CB VAL A 16 -8.343 4.161 -9.172 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.179 4.059 -10.453 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.235 4.792 -8.093 1.00 0.00 C ATOM 0 H VAL A 16 -6.285 3.844 -7.656 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.619 2.194 -8.362 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.466 4.774 -9.380 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.540 5.049 -10.731 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.564 3.658 -11.258 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.028 3.398 -10.282 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.622 5.745 -8.453 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.066 4.123 -7.871 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.650 4.957 -7.188 1.00 0.00 H new ATOM 261 N TYR A 17 -7.840 1.152 -10.475 1.00 0.00 N ATOM 262 CA TYR A 17 -7.423 0.342 -11.624 1.00 0.00 C ATOM 263 C TYR A 17 -8.608 0.074 -12.576 1.00 0.00 C ATOM 264 O TYR A 17 -9.715 0.585 -12.383 1.00 0.00 O ATOM 265 CB TYR A 17 -6.769 -0.957 -11.114 1.00 0.00 C ATOM 266 CG TYR A 17 -7.680 -1.974 -10.442 1.00 0.00 C ATOM 267 CD1 TYR A 17 -7.990 -1.844 -9.073 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.138 -3.099 -11.158 1.00 0.00 C ATOM 269 CE1 TYR A 17 -8.713 -2.857 -8.414 1.00 0.00 C ATOM 270 CE2 TYR A 17 -8.879 -4.104 -10.506 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.144 -3.996 -9.124 1.00 0.00 C ATOM 272 OH TYR A 17 -9.800 -4.989 -8.466 1.00 0.00 O ATOM 0 H TYR A 17 -8.809 0.974 -10.210 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.684 0.888 -12.210 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.282 -1.445 -11.958 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.985 -0.686 -10.407 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.673 -0.967 -8.529 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.920 -3.191 -12.212 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.938 -2.761 -7.362 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.243 -4.955 -11.062 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.031 -5.703 -9.097 1.00 0.00 H new ATOM 282 N TYR A 18 -8.377 -0.717 -13.621 1.00 0.00 N ATOM 283 CA TYR A 18 -9.353 -1.073 -14.653 1.00 0.00 C ATOM 284 C TYR A 18 -9.508 -2.595 -14.726 1.00 0.00 C ATOM 285 O TYR A 18 -8.515 -3.325 -14.724 1.00 0.00 O ATOM 286 CB TYR A 18 -8.911 -0.473 -15.997 1.00 0.00 C ATOM 287 CG TYR A 18 -8.762 1.040 -15.960 1.00 0.00 C ATOM 288 CD1 TYR A 18 -7.572 1.628 -15.486 1.00 0.00 C ATOM 289 CD2 TYR A 18 -9.834 1.859 -16.357 1.00 0.00 C ATOM 290 CE1 TYR A 18 -7.472 3.027 -15.358 1.00 0.00 C ATOM 291 CE2 TYR A 18 -9.733 3.258 -16.248 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.561 3.845 -15.728 1.00 0.00 C ATOM 293 OH TYR A 18 -8.487 5.197 -15.587 1.00 0.00 O ATOM 0 H TYR A 18 -7.466 -1.147 -13.780 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.331 -0.660 -14.404 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.960 -0.918 -16.290 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.638 -0.741 -16.763 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.733 1.003 -15.220 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -10.737 1.413 -16.747 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -6.565 3.473 -14.978 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -10.555 3.884 -16.563 1.00 0.00 H new ATOM 0 HH TYR A 18 -9.325 5.604 -15.891 1.00 0.00 H new ATOM 303 N PHE A 19 -10.748 -3.080 -14.789 1.00 0.00 N ATOM 304 CA PHE A 19 -11.093 -4.505 -14.787 1.00 0.00 C ATOM 305 C PHE A 19 -12.094 -4.835 -15.898 1.00 0.00 C ATOM 306 O PHE A 19 -13.029 -4.074 -16.151 1.00 0.00 O ATOM 307 CB PHE A 19 -11.625 -4.894 -13.398 1.00 0.00 C ATOM 308 CG PHE A 19 -12.297 -6.255 -13.324 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.519 -7.418 -13.169 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.700 -6.366 -13.416 1.00 0.00 C ATOM 311 CE1 PHE A 19 -12.134 -8.682 -13.109 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.315 -7.629 -13.344 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.533 -8.787 -13.196 1.00 0.00 C ATOM 0 H PHE A 19 -11.567 -2.475 -14.845 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.199 -5.094 -14.994 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.796 -4.876 -12.690 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.338 -4.136 -13.073 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.444 -7.340 -13.096 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.304 -5.479 -13.542 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.531 -9.571 -12.996 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.390 -7.709 -13.403 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.006 -9.757 -13.149 1.00 0.00 H new ATOM 323 N ASN A 20 -11.907 -5.979 -16.555 1.00 0.00 N ATOM 324 CA ASN A 20 -12.776 -6.481 -17.612 1.00 0.00 C ATOM 325 C ASN A 20 -13.693 -7.590 -17.076 1.00 0.00 C ATOM 326 O ASN A 20 -13.222 -8.667 -16.707 1.00 0.00 O ATOM 327 CB ASN A 20 -11.903 -6.937 -18.787 1.00 0.00 C ATOM 328 CG ASN A 20 -12.727 -7.204 -20.036 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.758 -7.858 -20.001 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.312 -6.694 -21.171 1.00 0.00 N ATOM 0 H ASN A 20 -11.121 -6.599 -16.358 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.439 -5.694 -17.971 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.156 -6.173 -19.002 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.363 -7.842 -18.508 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.850 -6.844 -22.024 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.451 -6.148 -21.200 1.00 0.00 H new ATOM 337 N HIS A 21 -15.008 -7.357 -17.062 1.00 0.00 N ATOM 338 CA HIS A 21 -15.982 -8.307 -16.498 1.00 0.00 C ATOM 339 C HIS A 21 -16.313 -9.482 -17.438 1.00 0.00 C ATOM 340 O HIS A 21 -16.838 -10.504 -16.989 1.00 0.00 O ATOM 341 CB HIS A 21 -17.224 -7.543 -16.006 1.00 0.00 C ATOM 342 CG HIS A 21 -18.332 -7.372 -17.021 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.389 -8.266 -17.221 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.483 -6.321 -17.879 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.154 -7.729 -18.188 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.630 -6.563 -18.603 1.00 0.00 N ATOM 0 H HIS A 21 -15.431 -6.509 -17.439 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.521 -8.791 -15.637 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.628 -8.064 -15.138 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -16.910 -6.555 -15.668 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.830 -5.466 -17.972 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -21.060 -8.171 -18.576 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -20.016 -5.960 -19.330 1.00 0.00 H new ATOM 354 N ILE A 22 -15.955 -9.373 -18.724 1.00 0.00 N ATOM 355 CA ILE A 22 -16.144 -10.411 -19.751 1.00 0.00 C ATOM 356 C ILE A 22 -14.975 -11.410 -19.755 1.00 0.00 C ATOM 357 O ILE A 22 -15.189 -12.618 -19.885 1.00 0.00 O ATOM 358 CB ILE A 22 -16.319 -9.746 -21.142 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.473 -8.714 -21.182 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.493 -10.791 -22.260 1.00 0.00 C ATOM 361 CD1 ILE A 22 -18.882 -9.290 -20.985 1.00 0.00 C ATOM 0 H ILE A 22 -15.511 -8.532 -19.093 1.00 0.00 H new ATOM 0 HA ILE A 22 -17.047 -10.974 -19.516 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.394 -9.199 -21.322 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -17.294 -7.965 -20.410 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.442 -8.197 -22.141 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.612 -10.283 -23.217 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.613 -11.434 -22.297 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.377 -11.396 -22.058 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -19.614 -8.484 -21.031 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -19.092 -10.016 -21.771 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -18.942 -9.780 -20.013 1.00 0.00 H new ATOM 373 N THR A 23 -13.742 -10.918 -19.584 1.00 0.00 N ATOM 374 CA THR A 23 -12.493 -11.702 -19.718 1.00 0.00 C ATOM 375 C THR A 23 -11.758 -11.947 -18.391 1.00 0.00 C ATOM 376 O THR A 23 -10.733 -12.631 -18.374 1.00 0.00 O ATOM 377 CB THR A 23 -11.537 -11.029 -20.718 1.00 0.00 C ATOM 378 OG1 THR A 23 -11.054 -9.823 -20.179 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.191 -10.683 -22.058 1.00 0.00 C ATOM 0 H THR A 23 -13.573 -9.941 -19.343 1.00 0.00 H new ATOM 0 HA THR A 23 -12.803 -12.680 -20.086 1.00 0.00 H new ATOM 0 HB THR A 23 -10.744 -11.755 -20.895 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.445 -9.399 -20.819 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.456 -10.212 -22.711 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.562 -11.594 -22.528 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.021 -9.997 -21.891 1.00 0.00 H new ATOM 387 N ASN A 24 -12.257 -11.382 -17.283 1.00 0.00 N ATOM 388 CA ASN A 24 -11.648 -11.335 -15.943 1.00 0.00 C ATOM 389 C ASN A 24 -10.204 -10.774 -15.882 1.00 0.00 C ATOM 390 O ASN A 24 -9.480 -11.027 -14.913 1.00 0.00 O ATOM 391 CB ASN A 24 -11.906 -12.642 -15.158 1.00 0.00 C ATOM 392 CG ASN A 24 -11.109 -13.854 -15.620 1.00 0.00 C ATOM 393 OD1 ASN A 24 -11.647 -14.815 -16.158 1.00 0.00 O ATOM 394 ND2 ASN A 24 -9.815 -13.871 -15.394 1.00 0.00 N ATOM 0 H ASN A 24 -13.162 -10.912 -17.299 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.178 -10.556 -15.395 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.684 -12.463 -14.106 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -12.967 -12.881 -15.224 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.260 -14.683 -15.666 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.365 -13.073 -14.946 1.00 0.00 H new ATOM 401 N ALA A 25 -9.777 -10.016 -16.897 1.00 0.00 N ATOM 402 CA ALA A 25 -8.486 -9.321 -16.929 1.00 0.00 C ATOM 403 C ALA A 25 -8.499 -8.025 -16.091 1.00 0.00 C ATOM 404 O ALA A 25 -9.557 -7.439 -15.847 1.00 0.00 O ATOM 405 CB ALA A 25 -8.120 -9.046 -18.393 1.00 0.00 C ATOM 0 H ALA A 25 -10.333 -9.865 -17.739 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.727 -9.957 -16.474 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.162 -8.529 -18.437 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.049 -9.990 -18.934 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.890 -8.424 -18.850 1.00 0.00 H new ATOM 411 N SER A 26 -7.323 -7.544 -15.678 1.00 0.00 N ATOM 412 CA SER A 26 -7.154 -6.255 -14.987 1.00 0.00 C ATOM 413 C SER A 26 -5.818 -5.576 -15.317 1.00 0.00 C ATOM 414 O SER A 26 -4.820 -6.243 -15.608 1.00 0.00 O ATOM 415 CB SER A 26 -7.311 -6.411 -13.467 1.00 0.00 C ATOM 416 OG SER A 26 -6.334 -7.284 -12.920 1.00 0.00 O ATOM 0 H SER A 26 -6.445 -8.045 -15.815 1.00 0.00 H new ATOM 0 HA SER A 26 -7.947 -5.606 -15.357 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.231 -5.433 -12.992 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.306 -6.794 -13.242 1.00 0.00 H new ATOM 0 HG SER A 26 -6.465 -7.356 -11.952 1.00 0.00 H new ATOM 422 N GLN A 27 -5.804 -4.239 -15.286 1.00 0.00 N ATOM 423 CA GLN A 27 -4.617 -3.405 -15.523 1.00 0.00 C ATOM 424 C GLN A 27 -4.715 -2.043 -14.805 1.00 0.00 C ATOM 425 O GLN A 27 -5.812 -1.553 -14.536 1.00 0.00 O ATOM 426 CB GLN A 27 -4.391 -3.267 -17.040 1.00 0.00 C ATOM 427 CG GLN A 27 -5.466 -2.505 -17.824 1.00 0.00 C ATOM 428 CD GLN A 27 -4.984 -2.253 -19.251 1.00 0.00 C ATOM 429 OE1 GLN A 27 -5.068 -3.096 -20.134 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.421 -1.097 -19.523 1.00 0.00 N ATOM 0 H GLN A 27 -6.641 -3.690 -15.090 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.744 -3.893 -15.091 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.435 -2.768 -17.199 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.303 -4.267 -17.465 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.393 -3.078 -17.839 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.685 -1.558 -17.332 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.344 -0.384 -18.798 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.062 -0.913 -20.460 1.00 0.00 H new ATOM 439 N PHE A 28 -3.576 -1.429 -14.462 1.00 0.00 N ATOM 440 CA PHE A 28 -3.518 -0.225 -13.620 1.00 0.00 C ATOM 441 C PHE A 28 -3.748 1.089 -14.394 1.00 0.00 C ATOM 442 O PHE A 28 -4.509 1.946 -13.943 1.00 0.00 O ATOM 443 CB PHE A 28 -2.176 -0.236 -12.875 1.00 0.00 C ATOM 444 CG PHE A 28 -1.860 1.058 -12.154 1.00 0.00 C ATOM 445 CD1 PHE A 28 -2.405 1.320 -10.883 1.00 0.00 C ATOM 446 CD2 PHE A 28 -1.048 2.019 -12.782 1.00 0.00 C ATOM 447 CE1 PHE A 28 -2.128 2.540 -10.239 1.00 0.00 C ATOM 448 CE2 PHE A 28 -0.776 3.241 -12.142 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.314 3.500 -10.868 1.00 0.00 C ATOM 0 H PHE A 28 -2.658 -1.757 -14.764 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.344 -0.256 -12.910 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.181 -1.051 -12.151 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.379 -0.447 -13.587 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.035 0.586 -10.403 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.632 1.818 -13.758 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.541 2.740 -9.261 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.155 3.980 -12.627 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.102 4.436 -10.373 1.00 0.00 H new ATOM 459 N GLU A 29 -3.128 1.244 -15.567 1.00 0.00 N ATOM 460 CA GLU A 29 -3.392 2.349 -16.508 1.00 0.00 C ATOM 461 C GLU A 29 -4.573 2.008 -17.439 1.00 0.00 C ATOM 462 O GLU A 29 -4.936 0.834 -17.558 1.00 0.00 O ATOM 463 CB GLU A 29 -2.110 2.707 -17.279 1.00 0.00 C ATOM 464 CG GLU A 29 -1.633 1.609 -18.247 1.00 0.00 C ATOM 465 CD GLU A 29 -0.268 1.939 -18.893 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.549 1.005 -19.095 1.00 0.00 O ATOM 467 OE2 GLU A 29 0.005 3.120 -19.225 1.00 0.00 O ATOM 0 H GLU A 29 -2.414 0.596 -15.900 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.688 3.235 -15.947 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.282 3.624 -17.843 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.315 2.917 -16.564 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.558 0.664 -17.710 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.378 1.472 -19.031 1.00 0.00 H new ATOM 474 N ARG A 30 -5.190 2.995 -18.105 1.00 0.00 N ATOM 475 CA ARG A 30 -6.453 2.765 -18.835 1.00 0.00 C ATOM 476 C ARG A 30 -6.320 1.809 -20.045 1.00 0.00 C ATOM 477 O ARG A 30 -5.302 1.843 -20.740 1.00 0.00 O ATOM 478 CB ARG A 30 -7.207 4.078 -19.122 1.00 0.00 C ATOM 479 CG ARG A 30 -6.570 5.121 -20.059 1.00 0.00 C ATOM 480 CD ARG A 30 -6.443 4.756 -21.550 1.00 0.00 C ATOM 481 NE ARG A 30 -7.638 4.090 -22.108 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.829 4.602 -22.354 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.751 3.837 -22.849 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.141 5.844 -22.124 1.00 0.00 N ATOM 0 H ARG A 30 -4.842 3.953 -18.156 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.099 2.207 -18.157 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.179 3.814 -19.538 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.392 4.566 -18.165 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.153 6.039 -19.986 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.572 5.347 -19.682 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.246 5.664 -22.120 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.580 4.103 -21.682 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.527 3.101 -22.333 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.550 2.856 -23.042 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.677 4.216 -23.045 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.447 6.480 -21.732 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.080 6.182 -22.336 1.00 0.00 H new ATOM 498 N PRO A 31 -7.324 0.946 -20.306 1.00 0.00 N ATOM 499 CA PRO A 31 -7.268 -0.106 -21.325 1.00 0.00 C ATOM 500 C PRO A 31 -7.559 0.403 -22.744 1.00 0.00 C ATOM 501 O PRO A 31 -8.271 1.392 -22.930 1.00 0.00 O ATOM 502 CB PRO A 31 -8.292 -1.152 -20.874 1.00 0.00 C ATOM 503 CG PRO A 31 -9.349 -0.303 -20.173 1.00 0.00 C ATOM 504 CD PRO A 31 -8.526 0.786 -19.502 1.00 0.00 C ATOM 0 HA PRO A 31 -6.261 -0.517 -21.399 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.708 -1.702 -21.718 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.851 -1.887 -20.201 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.067 0.112 -20.880 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.917 -0.885 -19.447 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.086 1.720 -19.450 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.275 0.508 -18.478 1.00 0.00 H new