USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 212 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 Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -5.68! K(o=-5.7!,f=-0.69) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.838 K(o=-0.84,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot -5:sc= 0.639 USER MOD Single : A 32 ASN : amide:sc= -4.48! C(o=-4.5!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.267 -2.337 -4.150 1.00 0.00 N ATOM 103 CA GLY A 7 21.925 -2.177 -2.858 1.00 0.00 C ATOM 104 C GLY A 7 21.740 -0.757 -2.334 1.00 0.00 C ATOM 105 O GLY A 7 21.098 0.066 -2.988 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.514 -2.890 -2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.988 -2.399 -2.955 1.00 0.00 H new ATOM 109 N ARG A 8 22.342 -0.449 -1.187 1.00 0.00 N ATOM 110 CA ARG A 8 22.245 0.891 -0.611 1.00 0.00 C ATOM 111 C ARG A 8 23.615 1.389 -0.159 1.00 0.00 C ATOM 112 O ARG A 8 24.613 0.685 -0.302 1.00 0.00 O ATOM 113 CB ARG A 8 21.283 0.884 0.579 1.00 0.00 C ATOM 114 CG ARG A 8 21.704 -0.185 1.592 1.00 0.00 C ATOM 115 CD ARG A 8 21.010 0.053 2.936 1.00 0.00 C ATOM 116 NE ARG A 8 19.602 -0.324 2.858 1.00 0.00 N ATOM 117 CZ ARG A 8 18.629 0.582 2.897 1.00 0.00 C ATOM 118 NH1 ARG A 8 18.847 1.790 2.455 1.00 0.00 N ATOM 119 NH2 ARG A 8 17.430 0.235 3.278 1.00 0.00 N ATOM 0 H ARG A 8 22.899 -1.105 -0.640 1.00 0.00 H new ATOM 0 HA ARG A 8 21.866 1.564 -1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.275 1.864 1.056 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.268 0.689 0.234 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.449 -1.175 1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.786 -0.164 1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.505 -0.526 3.715 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.097 1.103 3.216 1.00 0.00 H new ATOM 0 HE ARG A 8 19.357 -1.310 2.771 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.763 2.038 2.080 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.102 2.486 2.484 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.239 -0.731 3.546 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.683 0.929 3.308 1.00 0.00 H new ATOM 133 N CYS A 9 23.660 2.614 0.361 1.00 0.00 N ATOM 134 CA CYS A 9 24.872 3.157 0.972 1.00 0.00 C ATOM 135 C CYS A 9 24.711 3.202 2.490 1.00 0.00 C ATOM 136 O CYS A 9 23.893 3.966 3.002 1.00 0.00 O ATOM 137 CB CYS A 9 25.151 4.563 0.424 1.00 0.00 C ATOM 138 SG CYS A 9 26.260 4.481 -1.007 1.00 0.00 S ATOM 0 H CYS A 9 22.865 3.253 0.371 1.00 0.00 H new ATOM 0 HA CYS A 9 25.716 2.513 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.214 5.040 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.598 5.181 1.203 1.00 0.00 H new ATOM 143 N ARG A 10 25.661 2.594 3.196 1.00 0.00 N ATOM 144 CA ARG A 10 25.758 2.755 4.643 1.00 0.00 C ATOM 145 C ARG A 10 27.157 2.390 5.137 1.00 0.00 C ATOM 146 O ARG A 10 27.899 1.684 4.453 1.00 0.00 O ATOM 147 CB ARG A 10 24.732 1.865 5.348 1.00 0.00 C ATOM 148 CG ARG A 10 23.305 2.385 5.149 1.00 0.00 C ATOM 149 CD ARG A 10 22.371 1.730 6.171 1.00 0.00 C ATOM 150 NE ARG A 10 20.999 1.702 5.674 1.00 0.00 N ATOM 151 CZ ARG A 10 20.135 0.780 6.089 1.00 0.00 C ATOM 152 NH1 ARG A 10 20.529 -0.454 6.243 1.00 0.00 N ATOM 153 NH2 ARG A 10 18.945 1.135 6.490 1.00 0.00 N ATOM 0 H ARG A 10 26.373 1.987 2.790 1.00 0.00 H new ATOM 0 HA ARG A 10 25.557 3.801 4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.806 0.848 4.964 1.00 0.00 H new ATOM 0 HB3 ARG A 10 24.959 1.821 6.413 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.283 3.469 5.264 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.965 2.165 4.137 1.00 0.00 H new ATOM 0 HD2 ARG A 10 22.708 0.715 6.380 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.411 2.279 7.112 1.00 0.00 H new ATOM 0 HE ARG A 10 20.697 2.402 4.996 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.497 -0.709 6.045 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.869 -1.164 6.561 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.678 2.119 6.485 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.282 0.428 6.808 1.00 0.00 H new ATOM 167 N LYS A 11 27.484 2.810 6.356 1.00 0.00 N ATOM 168 CA LYS A 11 28.738 2.411 6.987 1.00 0.00 C ATOM 169 C LYS A 11 28.838 0.889 7.001 1.00 0.00 C ATOM 170 O LYS A 11 29.924 0.330 7.158 1.00 0.00 O ATOM 171 CB LYS A 11 28.792 2.965 8.418 1.00 0.00 C ATOM 172 CG LYS A 11 29.499 4.324 8.466 1.00 0.00 C ATOM 173 CD LYS A 11 31.017 4.139 8.536 1.00 0.00 C ATOM 174 CE LYS A 11 31.693 5.507 8.652 1.00 0.00 C ATOM 175 NZ LYS A 11 33.156 5.325 8.865 1.00 0.00 N ATOM 0 H LYS A 11 26.901 3.424 6.924 1.00 0.00 H new ATOM 0 HA LYS A 11 29.579 2.814 6.423 1.00 0.00 H new ATOM 0 HB2 LYS A 11 27.780 3.066 8.809 1.00 0.00 H new ATOM 0 HB3 LYS A 11 29.314 2.259 9.064 1.00 0.00 H new ATOM 0 HG2 LYS A 11 29.239 4.907 7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 11 29.156 4.888 9.333 1.00 0.00 H new ATOM 0 HD2 LYS A 11 31.279 3.518 9.393 1.00 0.00 H new ATOM 0 HD3 LYS A 11 31.372 3.620 7.646 1.00 0.00 H new ATOM 0 HE2 LYS A 11 31.517 6.089 7.747 1.00 0.00 H new ATOM 0 HE3 LYS A 11 31.262 6.068 9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.614 6.256 8.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.315 4.786 9.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.562 4.806 8.060 1.00 0.00 H new ATOM 189 N LYS A 12 27.675 0.250 7.086 1.00 0.00 N ATOM 190 CA LYS A 12 27.573 -1.205 7.127 1.00 0.00 C ATOM 191 C LYS A 12 26.664 -1.676 5.998 1.00 0.00 C ATOM 192 O LYS A 12 26.256 -0.868 5.166 1.00 0.00 O ATOM 193 CB LYS A 12 26.986 -1.645 8.470 1.00 0.00 C ATOM 194 CG LYS A 12 27.970 -1.306 9.592 1.00 0.00 C ATOM 195 CD LYS A 12 27.349 -1.680 10.939 1.00 0.00 C ATOM 196 CE LYS A 12 28.325 -1.329 12.065 1.00 0.00 C ATOM 197 NZ LYS A 12 27.705 -1.663 13.378 1.00 0.00 N ATOM 0 H LYS A 12 26.775 0.728 7.128 1.00 0.00 H new ATOM 0 HA LYS A 12 28.565 -1.642 7.009 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.033 -1.145 8.644 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.786 -2.716 8.458 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.905 -1.847 9.447 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.210 -0.243 9.572 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.409 -1.147 11.079 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.118 -2.745 10.962 1.00 0.00 H new ATOM 0 HE2 LYS A 12 29.257 -1.881 11.939 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.575 -0.269 12.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 28.366 -1.425 14.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.827 -1.118 13.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.488 -2.680 13.411 1.00 0.00 H new ATOM 211 N CYS A 13 26.573 -2.989 5.805 1.00 0.00 N ATOM 212 CA CYS A 13 25.760 -3.539 4.725 1.00 0.00 C ATOM 213 C CYS A 13 24.491 -4.172 5.279 1.00 0.00 C ATOM 214 O CYS A 13 24.533 -4.998 6.190 1.00 0.00 O ATOM 215 CB CYS A 13 26.573 -4.582 3.958 1.00 0.00 C ATOM 216 SG CYS A 13 28.093 -3.795 3.372 1.00 0.00 S ATOM 0 H CYS A 13 27.048 -3.687 6.377 1.00 0.00 H new ATOM 0 HA CYS A 13 25.474 -2.732 4.051 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.808 -5.430 4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.997 -4.970 3.118 1.00 0.00 H new ATOM 221 N LYS A 14 23.361 -3.709 4.756 1.00 0.00 N ATOM 222 CA LYS A 14 22.059 -4.168 5.223 1.00 0.00 C ATOM 223 C LYS A 14 22.065 -5.685 5.385 1.00 0.00 C ATOM 224 O LYS A 14 23.020 -6.362 5.008 1.00 0.00 O ATOM 225 CB LYS A 14 20.978 -3.690 4.246 1.00 0.00 C ATOM 226 CG LYS A 14 19.704 -4.533 4.363 1.00 0.00 C ATOM 227 CD LYS A 14 18.604 -3.917 3.498 1.00 0.00 C ATOM 228 CE LYS A 14 17.343 -4.777 3.604 1.00 0.00 C ATOM 229 NZ LYS A 14 16.269 -4.195 2.753 1.00 0.00 N ATOM 0 H LYS A 14 23.321 -3.016 4.008 1.00 0.00 H new ATOM 0 HA LYS A 14 21.838 -3.745 6.203 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.743 -2.644 4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.359 -3.743 3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.902 -5.556 4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.380 -4.580 5.403 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.394 -2.899 3.826 1.00 0.00 H new ATOM 0 HD3 LYS A 14 18.932 -3.856 2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.559 -5.797 3.288 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.012 -4.828 4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.413 -4.781 2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.056 -3.229 3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.587 -4.168 1.763 1.00 0.00 H new ATOM 243 N GLU A 15 21.033 -6.214 6.033 1.00 0.00 N ATOM 244 CA GLU A 15 20.954 -7.654 6.251 1.00 0.00 C ATOM 245 C GLU A 15 21.383 -8.424 5.006 1.00 0.00 C ATOM 246 O GLU A 15 20.799 -8.278 3.933 1.00 0.00 O ATOM 247 CB GLU A 15 19.524 -8.037 6.636 1.00 0.00 C ATOM 248 CG GLU A 15 19.264 -7.647 8.093 1.00 0.00 C ATOM 249 CD GLU A 15 17.800 -7.888 8.446 1.00 0.00 C ATOM 250 OE1 GLU A 15 17.052 -8.259 7.557 1.00 0.00 O ATOM 251 OE2 GLU A 15 17.464 -7.756 9.611 1.00 0.00 O ATOM 0 H GLU A 15 20.252 -5.678 6.411 1.00 0.00 H new ATOM 0 HA GLU A 15 21.634 -7.917 7.061 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.813 -7.533 5.981 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.375 -9.109 6.503 1.00 0.00 H new ATOM 0 HG2 GLU A 15 19.906 -8.229 8.754 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.516 -6.598 8.247 1.00 0.00 H new ATOM 258 N ASN A 16 22.446 -9.207 5.160 1.00 0.00 N ATOM 259 CA ASN A 16 22.913 -10.084 4.092 1.00 0.00 C ATOM 260 C ASN A 16 23.305 -9.282 2.856 1.00 0.00 C ATOM 261 O ASN A 16 22.910 -9.620 1.742 1.00 0.00 O ATOM 262 CB ASN A 16 21.814 -11.082 3.719 1.00 0.00 C ATOM 263 CG ASN A 16 21.358 -11.846 4.959 1.00 0.00 C ATOM 264 OD1 ASN A 16 21.461 -13.072 5.006 1.00 0.00 O ATOM 265 ND2 ASN A 16 20.864 -11.190 5.972 1.00 0.00 N ATOM 0 H ASN A 16 23.001 -9.252 6.015 1.00 0.00 H new ATOM 0 HA ASN A 16 23.791 -10.618 4.454 1.00 0.00 H new ATOM 0 HB2 ASN A 16 20.969 -10.556 3.275 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.185 -11.780 2.968 1.00 0.00 H new ATOM 0 HD21 ASN A 16 20.562 -11.693 6.806 1.00 0.00 H new ATOM 0 HD22 ASN A 16 20.780 -10.174 5.930 1.00 0.00 H new ATOM 272 N GLU A 17 24.127 -8.253 3.048 1.00 0.00 N ATOM 273 CA GLU A 17 24.551 -7.394 1.946 1.00 0.00 C ATOM 274 C GLU A 17 26.069 -7.252 1.918 1.00 0.00 C ATOM 275 O GLU A 17 26.714 -7.182 2.964 1.00 0.00 O ATOM 276 CB GLU A 17 23.897 -6.018 2.107 1.00 0.00 C ATOM 277 CG GLU A 17 22.381 -6.083 1.883 1.00 0.00 C ATOM 278 CD GLU A 17 21.897 -5.007 0.913 1.00 0.00 C ATOM 279 OE1 GLU A 17 20.781 -4.545 1.088 1.00 0.00 O ATOM 280 OE2 GLU A 17 22.652 -4.634 0.030 1.00 0.00 O ATOM 0 H GLU A 17 24.512 -7.994 3.956 1.00 0.00 H new ATOM 0 HA GLU A 17 24.240 -7.845 1.004 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.101 -5.632 3.106 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.340 -5.319 1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.114 -7.066 1.496 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.869 -5.967 2.838 1.00 0.00 H new ATOM 287 N LYS A 18 26.641 -7.413 0.727 1.00 0.00 N ATOM 288 CA LYS A 18 28.091 -7.396 0.562 1.00 0.00 C ATOM 289 C LYS A 18 28.579 -5.956 0.404 1.00 0.00 C ATOM 290 O LYS A 18 28.106 -5.268 -0.500 1.00 0.00 O ATOM 291 CB LYS A 18 28.469 -8.207 -0.682 1.00 0.00 C ATOM 292 CG LYS A 18 28.455 -9.704 -0.360 1.00 0.00 C ATOM 293 CD LYS A 18 27.061 -10.124 0.111 1.00 0.00 C ATOM 294 CE LYS A 18 26.951 -11.650 0.083 1.00 0.00 C ATOM 295 NZ LYS A 18 25.717 -12.075 0.802 1.00 0.00 N ATOM 0 H LYS A 18 26.121 -7.557 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 18 28.560 -7.836 1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.769 -7.995 -1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.458 -7.912 -1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.738 -10.277 -1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 18 29.191 -9.925 0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.880 -9.754 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.300 -9.682 -0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.924 -12.004 -0.948 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.829 -12.097 0.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 25.643 -13.112 0.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 25.761 -11.750 1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.884 -11.660 0.337 1.00 0.00 H new ATOM 309 N PRO A 19 29.571 -5.512 1.135 1.00 0.00 N ATOM 310 CA PRO A 19 30.138 -4.149 0.925 1.00 0.00 C ATOM 311 C PRO A 19 30.686 -3.976 -0.488 1.00 0.00 C ATOM 312 O PRO A 19 31.688 -4.605 -0.827 1.00 0.00 O ATOM 313 CB PRO A 19 31.246 -4.004 1.977 1.00 0.00 C ATOM 314 CG PRO A 19 31.080 -5.128 2.951 1.00 0.00 C ATOM 315 CD PRO A 19 30.155 -6.172 2.316 1.00 0.00 C ATOM 0 HA PRO A 19 29.374 -3.379 1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.229 -4.043 1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.172 -3.042 2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.047 -5.571 3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.657 -4.762 3.886 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.709 -7.067 2.032 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.379 -6.486 3.014 1.00 0.00 H new ATOM 323 N ILE A 20 30.266 -2.904 -1.159 1.00 0.00 N ATOM 324 CA ILE A 20 30.945 -2.487 -2.385 1.00 0.00 C ATOM 325 C ILE A 20 30.992 -0.971 -2.548 1.00 0.00 C ATOM 326 O ILE A 20 30.350 -0.224 -1.810 1.00 0.00 O ATOM 327 CB ILE A 20 30.361 -3.172 -3.631 1.00 0.00 C ATOM 328 CG1 ILE A 20 29.309 -2.368 -4.420 1.00 0.00 C ATOM 329 CG2 ILE A 20 29.728 -4.506 -3.231 1.00 0.00 C ATOM 330 CD1 ILE A 20 29.496 -2.608 -5.922 1.00 0.00 C ATOM 0 H ILE A 20 29.477 -2.320 -0.883 1.00 0.00 H new ATOM 0 HA ILE A 20 31.978 -2.821 -2.285 1.00 0.00 H new ATOM 0 HB ILE A 20 31.215 -3.286 -4.299 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.306 -2.667 -4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 20 29.406 -1.306 -4.197 1.00 0.00 H new ATOM 0 HG21 ILE A 20 29.314 -4.992 -4.115 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.486 -5.149 -2.785 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.932 -4.329 -2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 20 28.751 -2.038 -6.477 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.494 -2.287 -6.220 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.376 -3.670 -6.139 1.00 0.00 H new ATOM 342 N GLY A 21 31.514 -0.592 -3.711 1.00 0.00 N ATOM 343 CA GLY A 21 31.435 0.783 -4.188 1.00 0.00 C ATOM 344 C GLY A 21 31.720 1.764 -3.059 1.00 0.00 C ATOM 345 O GLY A 21 32.172 1.356 -1.990 1.00 0.00 O ATOM 0 H GLY A 21 32.001 -1.226 -4.345 1.00 0.00 H new ATOM 0 HA2 GLY A 21 32.151 0.934 -4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.444 0.973 -4.600 1.00 0.00 H new ATOM 349 N TYR A 22 31.631 3.056 -3.357 1.00 0.00 N ATOM 350 CA TYR A 22 32.063 4.087 -2.418 1.00 0.00 C ATOM 351 C TYR A 22 30.992 5.167 -2.293 1.00 0.00 C ATOM 352 O TYR A 22 30.053 5.217 -3.089 1.00 0.00 O ATOM 353 CB TYR A 22 33.386 4.694 -2.899 1.00 0.00 C ATOM 354 CG TYR A 22 34.241 5.110 -1.723 1.00 0.00 C ATOM 355 CD1 TYR A 22 34.079 6.374 -1.145 1.00 0.00 C ATOM 356 CD2 TYR A 22 35.135 4.192 -1.160 1.00 0.00 C ATOM 357 CE1 TYR A 22 34.837 6.732 -0.024 1.00 0.00 C ATOM 358 CE2 TYR A 22 35.906 4.555 -0.050 1.00 0.00 C ATOM 359 CZ TYR A 22 35.758 5.827 0.518 1.00 0.00 C ATOM 360 OH TYR A 22 36.521 6.186 1.610 1.00 0.00 O ATOM 0 H TYR A 22 31.265 3.414 -4.239 1.00 0.00 H new ATOM 0 HA TYR A 22 32.214 3.641 -1.435 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.925 3.968 -3.508 1.00 0.00 H new ATOM 0 HB3 TYR A 22 33.186 5.557 -3.534 1.00 0.00 H new ATOM 0 HD1 TYR A 22 33.370 7.073 -1.563 1.00 0.00 H new ATOM 0 HD2 TYR A 22 35.230 3.203 -1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 22 34.711 7.707 0.423 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.614 3.855 0.368 1.00 0.00 H new ATOM 0 HH TYR A 22 37.107 5.441 1.859 1.00 0.00 H new ATOM 370 N CYS A 23 31.020 5.865 -1.165 1.00 0.00 N ATOM 371 CA CYS A 23 29.941 6.770 -0.784 1.00 0.00 C ATOM 372 C CYS A 23 30.498 7.803 0.195 1.00 0.00 C ATOM 373 O CYS A 23 31.712 7.899 0.374 1.00 0.00 O ATOM 374 CB CYS A 23 28.779 5.973 -0.178 1.00 0.00 C ATOM 375 SG CYS A 23 27.219 6.262 -1.052 1.00 0.00 S ATOM 0 H CYS A 23 31.785 5.821 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 23 29.550 7.293 -1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.017 4.910 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.662 6.246 0.871 1.00 0.00 H new ATOM 380 N ARG A 24 29.625 8.659 0.719 1.00 0.00 N ATOM 381 CA ARG A 24 30.056 9.780 1.550 1.00 0.00 C ATOM 382 C ARG A 24 30.425 9.308 2.952 1.00 0.00 C ATOM 383 O ARG A 24 30.389 8.104 3.203 1.00 0.00 O ATOM 384 CB ARG A 24 28.923 10.801 1.667 1.00 0.00 C ATOM 385 CG ARG A 24 28.755 11.561 0.349 1.00 0.00 C ATOM 386 CD ARG A 24 27.593 12.558 0.446 1.00 0.00 C ATOM 387 NE ARG A 24 28.016 13.855 -0.071 1.00 0.00 N ATOM 388 CZ ARG A 24 27.565 14.994 0.447 1.00 0.00 C ATOM 389 NH1 ARG A 24 26.450 15.003 1.125 1.00 0.00 N ATOM 390 NH2 ARG A 24 28.319 16.059 0.423 1.00 0.00 N ATOM 0 H ARG A 24 28.616 8.598 0.583 1.00 0.00 H new ATOM 0 HA ARG A 24 30.930 10.231 1.080 1.00 0.00 H new ATOM 0 HB2 ARG A 24 27.993 10.294 1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 24 29.137 11.502 2.474 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.677 12.091 0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.571 10.857 -0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 24 26.737 12.191 -0.121 1.00 0.00 H new ATOM 0 HD3 ARG A 24 27.270 12.656 1.483 1.00 0.00 H new ATOM 0 HE ARG A 24 28.674 13.889 -0.849 1.00 0.00 H new ATOM 0 HH11 ARG A 24 25.926 14.138 1.257 1.00 0.00 H new ATOM 0 HH12 ARG A 24 26.102 15.875 1.523 1.00 0.00 H new ATOM 0 HH21 ARG A 24 29.250 16.016 0.008 1.00 0.00 H new ATOM 0 HH22 ARG A 24 27.977 16.935 0.819 1.00 0.00 H new ATOM 404 N ASN A 25 31.172 10.168 3.639 1.00 0.00 N ATOM 405 CA ASN A 25 31.571 9.949 5.028 1.00 0.00 C ATOM 406 C ASN A 25 31.724 8.462 5.337 1.00 0.00 C ATOM 407 O ASN A 25 31.343 8.005 6.414 1.00 0.00 O ATOM 408 CB ASN A 25 30.534 10.577 5.965 1.00 0.00 C ATOM 409 CG ASN A 25 30.746 12.083 6.076 1.00 0.00 C ATOM 410 OD1 ASN A 25 30.840 12.616 7.181 1.00 0.00 O ATOM 411 ND2 ASN A 25 30.784 12.811 4.993 1.00 0.00 N ATOM 0 H ASN A 25 31.520 11.042 3.246 1.00 0.00 H new ATOM 0 HA ASN A 25 32.541 10.422 5.184 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.530 10.373 5.593 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.606 10.121 6.953 1.00 0.00 H new ATOM 0 HD21 ASN A 25 30.892 13.823 5.062 1.00 0.00 H new ATOM 0 HD22 ASN A 25 30.706 12.368 4.078 1.00 0.00 H new ATOM 418 N GLY A 26 32.547 7.791 4.538 1.00 0.00 N ATOM 419 CA GLY A 26 32.930 6.416 4.836 1.00 0.00 C ATOM 420 C GLY A 26 31.948 5.416 4.235 1.00 0.00 C ATOM 421 O GLY A 26 32.281 4.242 4.077 1.00 0.00 O ATOM 0 H GLY A 26 32.958 8.173 3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.930 6.224 4.447 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.976 6.277 5.916 1.00 0.00 H new ATOM 425 N LYS A 27 30.697 5.828 4.050 1.00 0.00 N ATOM 426 CA LYS A 27 29.666 4.873 3.667 1.00 0.00 C ATOM 427 C LYS A 27 29.901 4.418 2.230 1.00 0.00 C ATOM 428 O LYS A 27 30.606 5.096 1.482 1.00 0.00 O ATOM 429 CB LYS A 27 28.267 5.480 3.831 1.00 0.00 C ATOM 430 CG LYS A 27 28.274 6.522 4.953 1.00 0.00 C ATOM 431 CD LYS A 27 26.863 6.709 5.515 1.00 0.00 C ATOM 432 CE LYS A 27 26.942 7.641 6.726 1.00 0.00 C ATOM 433 NZ LYS A 27 25.566 7.937 7.214 1.00 0.00 N ATOM 0 H LYS A 27 30.379 6.791 4.156 1.00 0.00 H new ATOM 0 HA LYS A 27 29.724 4.006 4.325 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.951 5.943 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.546 4.695 4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.950 6.206 5.747 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.650 7.472 4.574 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.205 7.131 4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.440 5.747 5.804 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.529 7.176 7.519 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.450 8.566 6.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.618 8.570 8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.021 8.397 6.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.097 7.050 7.489 1.00 0.00 H new ATOM 447 N LYS A 28 29.679 3.127 2.005 1.00 0.00 N ATOM 448 CA LYS A 28 30.012 2.480 0.739 1.00 0.00 C ATOM 449 C LYS A 28 28.728 1.940 0.124 1.00 0.00 C ATOM 450 O LYS A 28 27.813 1.602 0.873 1.00 0.00 O ATOM 451 CB LYS A 28 31.001 1.342 1.001 1.00 0.00 C ATOM 452 CG LYS A 28 32.269 1.940 1.616 1.00 0.00 C ATOM 453 CD LYS A 28 33.277 0.841 1.963 1.00 0.00 C ATOM 454 CE LYS A 28 32.918 0.178 3.295 1.00 0.00 C ATOM 455 NZ LYS A 28 34.019 -0.739 3.701 1.00 0.00 N ATOM 0 H LYS A 28 29.264 2.500 2.694 1.00 0.00 H new ATOM 0 HA LYS A 28 30.472 3.190 0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.563 0.606 1.675 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.238 0.823 0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.719 2.645 0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 28 32.013 2.501 2.515 1.00 0.00 H new ATOM 0 HD2 LYS A 28 33.293 0.092 1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 28 34.279 1.265 2.021 1.00 0.00 H new ATOM 0 HE2 LYS A 28 32.760 0.937 4.061 1.00 0.00 H new ATOM 0 HE3 LYS A 28 31.984 -0.376 3.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 33.778 -1.191 4.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 34.149 -1.470 2.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 34.900 -0.197 3.808 1.00 0.00 H new ATOM 469 N CYS A 29 28.784 1.491 -1.128 1.00 0.00 N ATOM 470 CA CYS A 29 27.610 0.828 -1.683 1.00 0.00 C ATOM 471 C CYS A 29 27.734 -0.661 -1.410 1.00 0.00 C ATOM 472 O CYS A 29 28.342 -1.407 -2.176 1.00 0.00 O ATOM 473 CB CYS A 29 27.489 1.030 -3.193 1.00 0.00 C ATOM 474 SG CYS A 29 26.750 2.651 -3.497 1.00 0.00 S ATOM 0 H CYS A 29 29.588 1.568 -1.751 1.00 0.00 H new ATOM 0 HA CYS A 29 26.725 1.259 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.470 0.967 -3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.874 0.245 -3.632 1.00 0.00 H new ATOM 0 HG CYS A 29 26.417 3.195 -2.364 1.00 0.00 H new ATOM 479 N CYS A 30 26.900 -1.107 -0.483 1.00 0.00 N ATOM 480 CA CYS A 30 26.744 -2.538 -0.292 1.00 0.00 C ATOM 481 C CYS A 30 25.757 -3.078 -1.320 1.00 0.00 C ATOM 482 O CYS A 30 24.551 -2.864 -1.194 1.00 0.00 O ATOM 483 CB CYS A 30 26.247 -2.821 1.125 1.00 0.00 C ATOM 484 SG CYS A 30 27.422 -2.184 2.350 1.00 0.00 S ATOM 0 H CYS A 30 26.337 -0.519 0.131 1.00 0.00 H new ATOM 0 HA CYS A 30 27.706 -3.033 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.271 -2.358 1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.115 -3.894 1.263 1.00 0.00 H new ATOM 489 N VAL A 31 26.228 -4.047 -2.095 1.00 0.00 N ATOM 490 CA VAL A 31 25.376 -4.711 -3.073 1.00 0.00 C ATOM 491 C VAL A 31 24.685 -5.862 -2.356 1.00 0.00 C ATOM 492 O VAL A 31 25.311 -6.874 -2.040 1.00 0.00 O ATOM 493 CB VAL A 31 26.241 -5.226 -4.230 1.00 0.00 C ATOM 494 CG1 VAL A 31 25.691 -6.524 -4.838 1.00 0.00 C ATOM 495 CG2 VAL A 31 26.402 -4.155 -5.320 1.00 0.00 C ATOM 0 H VAL A 31 27.189 -4.389 -2.066 1.00 0.00 H new ATOM 0 HA VAL A 31 24.633 -4.030 -3.488 1.00 0.00 H new ATOM 0 HB VAL A 31 27.221 -5.451 -3.809 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.339 -6.847 -5.653 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.657 -7.299 -4.072 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.686 -6.349 -5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 31 27.020 -4.548 -6.128 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.422 -3.884 -5.712 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.879 -3.272 -4.895 1.00 0.00 H new ATOM 505 N ASN A 32 23.361 -5.788 -2.350 1.00 0.00 N ATOM 506 CA ASN A 32 22.566 -6.806 -1.682 1.00 0.00 C ATOM 507 C ASN A 32 22.748 -8.146 -2.384 1.00 0.00 C ATOM 508 O ASN A 32 22.613 -9.158 -1.717 1.00 0.00 O ATOM 509 CB ASN A 32 21.093 -6.391 -1.691 1.00 0.00 C ATOM 510 CG ASN A 32 20.335 -7.127 -0.590 1.00 0.00 C ATOM 511 OD1 ASN A 32 20.568 -8.315 -0.372 1.00 0.00 O ATOM 512 ND2 ASN A 32 19.552 -6.454 0.207 1.00 0.00 N ATOM 513 OXT ASN A 32 23.250 -8.132 -3.497 1.00 0.00 O ATOM 0 H ASN A 32 22.822 -5.044 -2.794 1.00 0.00 H new ATOM 0 HA ASN A 32 22.897 -6.908 -0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.009 -5.314 -1.544 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.650 -6.615 -2.661 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.130 -6.913 1.015 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.361 -5.469 0.023 1.00 0.00 H new