USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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= -0.701 K(o=-0.7,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0337 (180deg=-0.357) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,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 -6:sc= -0.0634 USER MOD Single : A 32 ASN : amide:sc= -1.42 K(o=-1.4,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.473 -2.332 -4.473 1.00 0.00 N ATOM 103 CA GLY A 7 22.031 -2.167 -3.136 1.00 0.00 C ATOM 104 C GLY A 7 21.843 -0.731 -2.657 1.00 0.00 C ATOM 105 O GLY A 7 21.278 0.090 -3.381 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.545 -2.855 -2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 7 23.091 -2.419 -3.144 1.00 0.00 H new ATOM 109 N ARG A 8 22.446 -0.390 -1.520 1.00 0.00 N ATOM 110 CA ARG A 8 22.366 0.971 -0.995 1.00 0.00 C ATOM 111 C ARG A 8 23.738 1.451 -0.532 1.00 0.00 C ATOM 112 O ARG A 8 24.677 0.659 -0.448 1.00 0.00 O ATOM 113 CB ARG A 8 21.374 1.024 0.171 1.00 0.00 C ATOM 114 CG ARG A 8 21.720 -0.047 1.212 1.00 0.00 C ATOM 115 CD ARG A 8 21.084 0.277 2.569 1.00 0.00 C ATOM 116 NE ARG A 8 19.669 -0.070 2.594 1.00 0.00 N ATOM 117 CZ ARG A 8 18.950 0.104 3.699 1.00 0.00 C ATOM 118 NH1 ARG A 8 19.531 0.027 4.866 1.00 0.00 N ATOM 119 NH2 ARG A 8 17.712 0.510 3.615 1.00 0.00 N ATOM 0 H ARG A 8 22.992 -1.033 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 8 22.020 1.629 -1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.397 2.011 0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.360 0.869 -0.198 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.372 -1.020 0.867 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.802 -0.116 1.321 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.607 -0.267 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.203 1.339 2.783 1.00 0.00 H new ATOM 0 HE ARG A 8 19.226 -0.449 1.757 1.00 0.00 H new ATOM 0 HH11 ARG A 8 20.531 -0.166 4.926 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.985 0.160 5.717 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.296 0.694 2.702 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.160 0.643 4.463 1.00 0.00 H new ATOM 133 N CYS A 9 23.822 2.712 -0.108 1.00 0.00 N ATOM 134 CA CYS A 9 25.047 3.245 0.486 1.00 0.00 C ATOM 135 C CYS A 9 24.836 3.399 1.991 1.00 0.00 C ATOM 136 O CYS A 9 24.038 4.229 2.428 1.00 0.00 O ATOM 137 CB CYS A 9 25.410 4.599 -0.142 1.00 0.00 C ATOM 138 SG CYS A 9 26.550 4.378 -1.535 1.00 0.00 S ATOM 0 H CYS A 9 23.056 3.383 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 9 25.871 2.557 0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.505 5.101 -0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.867 5.243 0.609 1.00 0.00 H new ATOM 143 N ARG A 10 25.739 2.794 2.756 1.00 0.00 N ATOM 144 CA ARG A 10 25.777 2.982 4.203 1.00 0.00 C ATOM 145 C ARG A 10 27.146 2.581 4.746 1.00 0.00 C ATOM 146 O ARG A 10 27.809 1.706 4.187 1.00 0.00 O ATOM 147 CB ARG A 10 24.690 2.149 4.886 1.00 0.00 C ATOM 148 CG ARG A 10 23.308 2.749 4.615 1.00 0.00 C ATOM 149 CD ARG A 10 22.305 2.171 5.615 1.00 0.00 C ATOM 150 NE ARG A 10 22.701 2.537 6.969 1.00 0.00 N ATOM 151 CZ ARG A 10 22.057 2.061 8.030 1.00 0.00 C ATOM 152 NH1 ARG A 10 21.216 2.823 8.675 1.00 0.00 N ATOM 153 NH2 ARG A 10 22.346 0.874 8.487 1.00 0.00 N ATOM 0 H ARG A 10 26.458 2.166 2.396 1.00 0.00 H new ATOM 0 HA ARG A 10 25.596 4.036 4.416 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.726 1.123 4.520 1.00 0.00 H new ATOM 0 HB3 ARG A 10 24.873 2.111 5.960 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.345 3.835 4.705 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.994 2.524 3.596 1.00 0.00 H new ATOM 0 HD2 ARG A 10 21.305 2.549 5.403 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.263 1.086 5.518 1.00 0.00 H new ATOM 0 HE ARG A 10 23.488 3.171 7.105 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.054 3.781 8.365 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.720 2.460 9.489 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.065 0.313 8.030 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.853 0.507 9.301 1.00 0.00 H new ATOM 167 N LYS A 11 27.512 3.126 5.902 1.00 0.00 N ATOM 168 CA LYS A 11 28.771 2.758 6.538 1.00 0.00 C ATOM 169 C LYS A 11 28.779 1.261 6.822 1.00 0.00 C ATOM 170 O LYS A 11 29.793 0.687 7.218 1.00 0.00 O ATOM 171 CB LYS A 11 28.945 3.535 7.845 1.00 0.00 C ATOM 172 CG LYS A 11 28.843 5.032 7.547 1.00 0.00 C ATOM 173 CD LYS A 11 29.140 5.844 8.809 1.00 0.00 C ATOM 174 CE LYS A 11 28.887 7.331 8.541 1.00 0.00 C ATOM 175 NZ LYS A 11 29.658 8.149 9.518 1.00 0.00 N ATOM 0 H LYS A 11 26.961 3.816 6.412 1.00 0.00 H new ATOM 0 HA LYS A 11 29.596 3.004 5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 11 28.180 3.240 8.564 1.00 0.00 H new ATOM 0 HB3 LYS A 11 29.911 3.305 8.295 1.00 0.00 H new ATOM 0 HG2 LYS A 11 29.546 5.302 6.759 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.845 5.270 7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 11 28.510 5.501 9.630 1.00 0.00 H new ATOM 0 HD3 LYS A 11 30.175 5.691 9.116 1.00 0.00 H new ATOM 0 HE2 LYS A 11 29.185 7.584 7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 11 27.823 7.551 8.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 29.487 9.159 9.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 29.353 7.914 10.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 30.673 7.946 9.416 1.00 0.00 H new ATOM 189 N LYS A 12 27.610 0.653 6.648 1.00 0.00 N ATOM 190 CA LYS A 12 27.424 -0.778 6.859 1.00 0.00 C ATOM 191 C LYS A 12 26.592 -1.340 5.712 1.00 0.00 C ATOM 192 O LYS A 12 26.218 -0.599 4.802 1.00 0.00 O ATOM 193 CB LYS A 12 26.688 -1.003 8.181 1.00 0.00 C ATOM 194 CG LYS A 12 27.592 -0.628 9.361 1.00 0.00 C ATOM 195 CD LYS A 12 26.753 -0.361 10.614 1.00 0.00 C ATOM 196 CE LYS A 12 26.225 1.076 10.612 1.00 0.00 C ATOM 197 NZ LYS A 12 25.552 1.358 11.911 1.00 0.00 N ATOM 0 H LYS A 12 26.763 1.140 6.356 1.00 0.00 H new ATOM 0 HA LYS A 12 28.392 -1.279 6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 12 25.778 -0.403 8.206 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.384 -2.047 8.263 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.300 -1.434 9.555 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.177 0.257 9.112 1.00 0.00 H new ATOM 0 HD2 LYS A 12 25.918 -1.061 10.655 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.356 -0.531 11.506 1.00 0.00 H new ATOM 0 HE2 LYS A 12 27.045 1.776 10.455 1.00 0.00 H new ATOM 0 HE3 LYS A 12 25.524 1.217 9.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 25.193 2.334 11.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 24.760 0.697 12.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 26.233 1.240 12.688 1.00 0.00 H new ATOM 211 N CYS A 13 26.446 -2.659 5.659 1.00 0.00 N ATOM 212 CA CYS A 13 25.652 -3.294 4.610 1.00 0.00 C ATOM 213 C CYS A 13 24.336 -3.808 5.177 1.00 0.00 C ATOM 214 O CYS A 13 24.309 -4.584 6.132 1.00 0.00 O ATOM 215 CB CYS A 13 26.447 -4.444 3.991 1.00 0.00 C ATOM 216 SG CYS A 13 28.045 -3.798 3.445 1.00 0.00 S ATOM 0 H CYS A 13 26.864 -3.308 6.326 1.00 0.00 H new ATOM 0 HA CYS A 13 25.428 -2.557 3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.589 -5.243 4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.903 -4.872 3.149 1.00 0.00 H new ATOM 221 N LYS A 14 23.248 -3.364 4.557 1.00 0.00 N ATOM 222 CA LYS A 14 21.917 -3.770 4.985 1.00 0.00 C ATOM 223 C LYS A 14 21.883 -5.270 5.257 1.00 0.00 C ATOM 224 O LYS A 14 22.834 -5.992 4.958 1.00 0.00 O ATOM 225 CB LYS A 14 20.892 -3.351 3.924 1.00 0.00 C ATOM 226 CG LYS A 14 19.593 -4.149 4.060 1.00 0.00 C ATOM 227 CD LYS A 14 18.535 -3.585 3.109 1.00 0.00 C ATOM 228 CE LYS A 14 17.241 -4.385 3.277 1.00 0.00 C ATOM 229 NZ LYS A 14 16.178 -3.791 2.418 1.00 0.00 N ATOM 0 H LYS A 14 23.262 -2.726 3.761 1.00 0.00 H new ATOM 0 HA LYS A 14 21.658 -3.271 5.919 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.679 -2.286 4.021 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.312 -3.503 2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.776 -5.199 3.833 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.233 -4.102 5.088 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.358 -2.531 3.325 1.00 0.00 H new ATOM 0 HD3 LYS A 14 18.884 -3.645 2.078 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.406 -5.427 3.002 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.928 -4.376 4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.298 -4.333 2.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.015 -2.803 2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.479 -3.821 1.423 1.00 0.00 H new ATOM 243 N GLU A 15 20.819 -5.722 5.910 1.00 0.00 N ATOM 244 CA GLU A 15 20.678 -7.135 6.245 1.00 0.00 C ATOM 245 C GLU A 15 21.196 -8.029 5.122 1.00 0.00 C ATOM 246 O GLU A 15 20.663 -8.029 4.012 1.00 0.00 O ATOM 247 CB GLU A 15 19.206 -7.445 6.518 1.00 0.00 C ATOM 248 CG GLU A 15 18.804 -6.877 7.880 1.00 0.00 C ATOM 249 CD GLU A 15 19.442 -7.706 8.989 1.00 0.00 C ATOM 250 OE1 GLU A 15 20.118 -7.125 9.823 1.00 0.00 O ATOM 251 OE2 GLU A 15 19.301 -8.917 8.950 1.00 0.00 O ATOM 0 H GLU A 15 20.044 -5.134 6.217 1.00 0.00 H new ATOM 0 HA GLU A 15 21.274 -7.338 7.135 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.582 -7.014 5.735 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.042 -8.522 6.500 1.00 0.00 H new ATOM 0 HG2 GLU A 15 19.123 -5.838 7.960 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.719 -6.887 7.983 1.00 0.00 H new ATOM 258 N ASN A 16 22.263 -8.765 5.418 1.00 0.00 N ATOM 259 CA ASN A 16 22.790 -9.759 4.491 1.00 0.00 C ATOM 260 C ASN A 16 23.200 -9.115 3.172 1.00 0.00 C ATOM 261 O ASN A 16 22.778 -9.561 2.105 1.00 0.00 O ATOM 262 CB ASN A 16 21.729 -10.824 4.211 1.00 0.00 C ATOM 263 CG ASN A 16 21.205 -11.405 5.519 1.00 0.00 C ATOM 264 OD1 ASN A 16 20.052 -11.833 5.589 1.00 0.00 O ATOM 265 ND2 ASN A 16 21.971 -11.413 6.576 1.00 0.00 N ATOM 0 H ASN A 16 22.780 -8.691 6.294 1.00 0.00 H new ATOM 0 HA ASN A 16 23.667 -10.214 4.951 1.00 0.00 H new ATOM 0 HB2 ASN A 16 20.907 -10.388 3.644 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.154 -11.618 3.597 1.00 0.00 H new ATOM 0 HD21 ASN A 16 21.615 -11.774 7.461 1.00 0.00 H new ATOM 0 HD22 ASN A 16 22.926 -11.058 6.517 1.00 0.00 H new ATOM 272 N GLU A 17 23.982 -8.042 3.245 1.00 0.00 N ATOM 273 CA GLU A 17 24.408 -7.320 2.049 1.00 0.00 C ATOM 274 C GLU A 17 25.929 -7.238 1.961 1.00 0.00 C ATOM 275 O GLU A 17 26.612 -7.078 2.972 1.00 0.00 O ATOM 276 CB GLU A 17 23.803 -5.910 2.058 1.00 0.00 C ATOM 277 CG GLU A 17 22.291 -5.939 1.797 1.00 0.00 C ATOM 278 CD GLU A 17 21.869 -4.922 0.738 1.00 0.00 C ATOM 279 OE1 GLU A 17 22.646 -4.664 -0.166 1.00 0.00 O ATOM 280 OE2 GLU A 17 20.759 -4.426 0.841 1.00 0.00 O ATOM 0 H GLU A 17 24.334 -7.653 4.120 1.00 0.00 H new ATOM 0 HA GLU A 17 24.054 -7.865 1.174 1.00 0.00 H new ATOM 0 HB2 GLU A 17 23.997 -5.437 3.021 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.292 -5.300 1.299 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.999 -6.939 1.475 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.760 -5.735 2.727 1.00 0.00 H new ATOM 287 N LYS A 18 26.448 -7.544 0.776 1.00 0.00 N ATOM 288 CA LYS A 18 27.890 -7.600 0.567 1.00 0.00 C ATOM 289 C LYS A 18 28.446 -6.180 0.479 1.00 0.00 C ATOM 290 O LYS A 18 27.942 -5.406 -0.334 1.00 0.00 O ATOM 291 CB LYS A 18 28.183 -8.382 -0.721 1.00 0.00 C ATOM 292 CG LYS A 18 28.666 -9.803 -0.412 1.00 0.00 C ATOM 293 CD LYS A 18 27.542 -10.604 0.248 1.00 0.00 C ATOM 294 CE LYS A 18 27.992 -12.056 0.416 1.00 0.00 C ATOM 295 NZ LYS A 18 29.148 -12.111 1.354 1.00 0.00 N ATOM 0 H LYS A 18 25.892 -7.757 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 18 28.371 -8.109 1.402 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.283 -8.427 -1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 18 28.940 -7.857 -1.304 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.984 -10.296 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 18 29.533 -9.766 0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.293 -10.173 1.218 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.640 -10.558 -0.362 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.170 -12.661 0.799 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.273 -12.475 -0.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.283 -13.089 1.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.007 -11.787 0.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.962 -11.495 2.171 1.00 0.00 H new ATOM 309 N PRO A 19 29.466 -5.806 1.212 1.00 0.00 N ATOM 310 CA PRO A 19 30.110 -4.475 1.009 1.00 0.00 C ATOM 311 C PRO A 19 30.700 -4.340 -0.390 1.00 0.00 C ATOM 312 O PRO A 19 31.676 -5.023 -0.702 1.00 0.00 O ATOM 313 CB PRO A 19 31.203 -4.390 2.085 1.00 0.00 C ATOM 314 CG PRO A 19 30.989 -5.555 2.996 1.00 0.00 C ATOM 315 CD PRO A 19 30.221 -6.606 2.194 1.00 0.00 C ATOM 0 HA PRO A 19 29.387 -3.664 1.097 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.195 -4.426 1.635 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.136 -3.450 2.634 1.00 0.00 H new ATOM 0 HG2 PRO A 19 31.942 -5.954 3.344 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.426 -5.256 3.881 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.895 -7.309 1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.557 -7.191 2.831 1.00 0.00 H new ATOM 323 N ILE A 20 30.368 -3.240 -1.064 1.00 0.00 N ATOM 324 CA ILE A 20 31.099 -2.878 -2.277 1.00 0.00 C ATOM 325 C ILE A 20 31.220 -1.368 -2.462 1.00 0.00 C ATOM 326 O ILE A 20 30.577 -0.582 -1.765 1.00 0.00 O ATOM 327 CB ILE A 20 30.512 -3.565 -3.523 1.00 0.00 C ATOM 328 CG1 ILE A 20 29.540 -2.721 -4.368 1.00 0.00 C ATOM 329 CG2 ILE A 20 29.782 -4.847 -3.110 1.00 0.00 C ATOM 330 CD1 ILE A 20 29.743 -3.031 -5.854 1.00 0.00 C ATOM 0 H ILE A 20 29.619 -2.600 -0.801 1.00 0.00 H new ATOM 0 HA ILE A 20 32.115 -3.252 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 20 31.379 -3.753 -4.156 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.511 -2.936 -4.079 1.00 0.00 H new ATOM 0 HG13 ILE A 20 29.708 -1.660 -4.182 1.00 0.00 H new ATOM 0 HG21 ILE A 20 29.368 -5.331 -3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.483 -5.524 -2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.975 -4.600 -2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.053 -2.432 -6.448 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.768 -2.793 -6.139 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.552 -4.089 -6.034 1.00 0.00 H new ATOM 342 N GLY A 21 31.798 -1.031 -3.610 1.00 0.00 N ATOM 343 CA GLY A 21 31.745 0.326 -4.141 1.00 0.00 C ATOM 344 C GLY A 21 32.018 1.341 -3.040 1.00 0.00 C ATOM 345 O GLY A 21 32.376 0.960 -1.928 1.00 0.00 O ATOM 0 H GLY A 21 32.314 -1.687 -4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 21 32.479 0.440 -4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.765 0.513 -4.581 1.00 0.00 H new ATOM 349 N TYR A 22 32.071 2.616 -3.414 1.00 0.00 N ATOM 350 CA TYR A 22 32.465 3.673 -2.487 1.00 0.00 C ATOM 351 C TYR A 22 31.466 4.822 -2.557 1.00 0.00 C ATOM 352 O TYR A 22 30.650 4.887 -3.476 1.00 0.00 O ATOM 353 CB TYR A 22 33.866 4.174 -2.849 1.00 0.00 C ATOM 354 CG TYR A 22 34.505 4.851 -1.659 1.00 0.00 C ATOM 355 CD1 TYR A 22 34.218 6.193 -1.376 1.00 0.00 C ATOM 356 CD2 TYR A 22 35.356 4.127 -0.816 1.00 0.00 C ATOM 357 CE1 TYR A 22 34.776 6.806 -0.248 1.00 0.00 C ATOM 358 CE2 TYR A 22 35.927 4.744 0.303 1.00 0.00 C ATOM 359 CZ TYR A 22 35.638 6.084 0.588 1.00 0.00 C ATOM 360 OH TYR A 22 36.208 6.694 1.686 1.00 0.00 O ATOM 0 H TYR A 22 31.846 2.943 -4.354 1.00 0.00 H new ATOM 0 HA TYR A 22 32.476 3.278 -1.471 1.00 0.00 H new ATOM 0 HB2 TYR A 22 34.485 3.339 -3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 22 33.805 4.872 -3.684 1.00 0.00 H new ATOM 0 HD1 TYR A 22 33.566 6.755 -2.028 1.00 0.00 H new ATOM 0 HD2 TYR A 22 35.572 3.091 -1.029 1.00 0.00 H new ATOM 0 HE1 TYR A 22 34.542 7.836 -0.022 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.591 4.186 0.947 1.00 0.00 H new ATOM 0 HH TYR A 22 36.778 6.052 2.158 1.00 0.00 H new ATOM 370 N CYS A 23 31.391 5.587 -1.473 1.00 0.00 N ATOM 371 CA CYS A 23 30.316 6.555 -1.284 1.00 0.00 C ATOM 372 C CYS A 23 30.812 7.648 -0.340 1.00 0.00 C ATOM 373 O CYS A 23 31.986 7.677 0.031 1.00 0.00 O ATOM 374 CB CYS A 23 29.070 5.855 -0.725 1.00 0.00 C ATOM 375 SG CYS A 23 27.595 6.097 -1.749 1.00 0.00 S ATOM 0 H CYS A 23 32.065 5.555 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 23 30.037 7.006 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.271 4.787 -0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.872 6.228 0.280 1.00 0.00 H new ATOM 380 N ARG A 24 29.917 8.566 0.008 1.00 0.00 N ATOM 381 CA ARG A 24 30.264 9.719 0.833 1.00 0.00 C ATOM 382 C ARG A 24 30.400 9.322 2.299 1.00 0.00 C ATOM 383 O ARG A 24 30.332 8.132 2.596 1.00 0.00 O ATOM 384 CB ARG A 24 29.161 10.772 0.716 1.00 0.00 C ATOM 385 CG ARG A 24 29.085 11.269 -0.728 1.00 0.00 C ATOM 386 CD ARG A 24 27.913 12.244 -0.860 1.00 0.00 C ATOM 387 NE ARG A 24 27.799 12.705 -2.240 1.00 0.00 N ATOM 388 CZ ARG A 24 28.515 13.731 -2.683 1.00 0.00 C ATOM 389 NH1 ARG A 24 28.394 14.123 -3.922 1.00 0.00 N ATOM 390 NH2 ARG A 24 29.324 14.358 -1.872 1.00 0.00 N ATOM 0 H ARG A 24 28.937 8.533 -0.271 1.00 0.00 H new ATOM 0 HA ARG A 24 31.217 10.115 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 24 28.204 10.347 1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 24 29.365 11.605 1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 24 30.017 11.761 -1.006 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.953 10.428 -1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 24 26.988 11.756 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 24 28.061 13.095 -0.195 1.00 0.00 H new ATOM 0 HE ARG A 24 27.158 12.230 -2.875 1.00 0.00 H new ATOM 0 HH11 ARG A 24 27.750 13.641 -4.549 1.00 0.00 H new ATOM 0 HH12 ARG A 24 28.944 14.911 -4.263 1.00 0.00 H new ATOM 0 HH21 ARG A 24 29.405 14.059 -0.900 1.00 0.00 H new ATOM 0 HH22 ARG A 24 29.875 15.147 -2.210 1.00 0.00 H new ATOM 404 N ASN A 25 31.048 10.211 3.047 1.00 0.00 N ATOM 405 CA ASN A 25 31.199 10.075 4.493 1.00 0.00 C ATOM 406 C ASN A 25 31.330 8.614 4.912 1.00 0.00 C ATOM 407 O ASN A 25 30.771 8.220 5.935 1.00 0.00 O ATOM 408 CB ASN A 25 30.004 10.709 5.215 1.00 0.00 C ATOM 409 CG ASN A 25 29.408 11.839 4.384 1.00 0.00 C ATOM 410 OD1 ASN A 25 28.293 11.705 3.880 1.00 0.00 O ATOM 411 ND2 ASN A 25 29.993 13.006 4.367 1.00 0.00 N ATOM 0 H ASN A 25 31.485 11.050 2.665 1.00 0.00 H new ATOM 0 HA ASN A 25 32.115 10.594 4.774 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.244 9.951 5.405 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.321 11.093 6.185 1.00 0.00 H new ATOM 0 HD21 ASN A 25 29.526 13.804 3.937 1.00 0.00 H new ATOM 0 HD22 ASN A 25 30.917 13.119 4.784 1.00 0.00 H new ATOM 418 N GLY A 26 32.293 7.915 4.322 1.00 0.00 N ATOM 419 CA GLY A 26 32.582 6.548 4.741 1.00 0.00 C ATOM 420 C GLY A 26 31.652 5.548 4.061 1.00 0.00 C ATOM 421 O GLY A 26 31.943 4.352 4.035 1.00 0.00 O ATOM 0 H GLY A 26 32.879 8.265 3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.617 6.304 4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.476 6.468 5.823 1.00 0.00 H new ATOM 425 N LYS A 27 30.454 5.995 3.699 1.00 0.00 N ATOM 426 CA LYS A 27 29.433 5.060 3.240 1.00 0.00 C ATOM 427 C LYS A 27 29.842 4.477 1.891 1.00 0.00 C ATOM 428 O LYS A 27 30.659 5.079 1.196 1.00 0.00 O ATOM 429 CB LYS A 27 28.067 5.750 3.162 1.00 0.00 C ATOM 430 CG LYS A 27 27.966 6.815 4.255 1.00 0.00 C ATOM 431 CD LYS A 27 26.506 7.204 4.488 1.00 0.00 C ATOM 432 CE LYS A 27 26.461 8.203 5.644 1.00 0.00 C ATOM 433 NZ LYS A 27 25.056 8.638 5.878 1.00 0.00 N ATOM 0 H LYS A 27 30.170 6.975 3.713 1.00 0.00 H new ATOM 0 HA LYS A 27 29.345 4.242 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.935 6.207 2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.270 5.016 3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.400 6.437 5.181 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.542 7.695 3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.081 7.645 3.587 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.910 6.322 4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.866 7.747 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.086 9.066 5.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.029 9.317 6.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.685 9.090 5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.471 7.811 6.115 1.00 0.00 H new ATOM 447 N LYS A 28 29.683 3.160 1.787 1.00 0.00 N ATOM 448 CA LYS A 28 30.069 2.419 0.590 1.00 0.00 C ATOM 449 C LYS A 28 28.810 1.862 -0.061 1.00 0.00 C ATOM 450 O LYS A 28 27.872 1.539 0.666 1.00 0.00 O ATOM 451 CB LYS A 28 31.007 1.278 0.982 1.00 0.00 C ATOM 452 CG LYS A 28 32.222 1.889 1.679 1.00 0.00 C ATOM 453 CD LYS A 28 33.251 0.800 1.983 1.00 0.00 C ATOM 454 CE LYS A 28 34.362 1.391 2.854 1.00 0.00 C ATOM 455 NZ LYS A 28 35.418 0.364 3.080 1.00 0.00 N ATOM 0 H LYS A 28 29.285 2.580 2.526 1.00 0.00 H new ATOM 0 HA LYS A 28 30.586 3.073 -0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.499 0.577 1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.315 0.717 0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.668 2.656 1.046 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.914 2.378 2.603 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.774 -0.035 2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.669 0.408 1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.791 2.268 2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 28 33.953 1.723 3.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 36.173 0.766 3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 35.004 -0.460 3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 35.816 0.068 2.166 1.00 0.00 H new ATOM 469 N CYS A 29 28.935 1.336 -1.275 1.00 0.00 N ATOM 470 CA CYS A 29 27.799 0.631 -1.856 1.00 0.00 C ATOM 471 C CYS A 29 27.916 -0.837 -1.491 1.00 0.00 C ATOM 472 O CYS A 29 28.518 -1.630 -2.213 1.00 0.00 O ATOM 473 CB CYS A 29 27.753 0.753 -3.376 1.00 0.00 C ATOM 474 SG CYS A 29 27.139 2.407 -3.759 1.00 0.00 S ATOM 0 H CYS A 29 29.773 1.380 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 29 26.886 1.077 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.744 0.601 -3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 29 27.101 -0.008 -3.804 1.00 0.00 H new ATOM 0 HG CYS A 29 26.778 3.001 -2.660 1.00 0.00 H new ATOM 479 N CYS A 30 27.028 -1.221 -0.587 1.00 0.00 N ATOM 480 CA CYS A 30 26.831 -2.637 -0.334 1.00 0.00 C ATOM 481 C CYS A 30 25.824 -3.189 -1.335 1.00 0.00 C ATOM 482 O CYS A 30 24.621 -2.963 -1.201 1.00 0.00 O ATOM 483 CB CYS A 30 26.326 -2.838 1.093 1.00 0.00 C ATOM 484 SG CYS A 30 27.538 -2.217 2.289 1.00 0.00 S ATOM 0 H CYS A 30 26.448 -0.592 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 30 27.776 -3.168 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.377 -2.319 1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.138 -3.897 1.273 1.00 0.00 H new ATOM 489 N VAL A 31 26.286 -4.124 -2.157 1.00 0.00 N ATOM 490 CA VAL A 31 25.399 -4.796 -3.100 1.00 0.00 C ATOM 491 C VAL A 31 24.777 -5.994 -2.397 1.00 0.00 C ATOM 492 O VAL A 31 25.443 -6.998 -2.144 1.00 0.00 O ATOM 493 CB VAL A 31 26.179 -5.230 -4.347 1.00 0.00 C ATOM 494 CG1 VAL A 31 25.461 -6.368 -5.089 1.00 0.00 C ATOM 495 CG2 VAL A 31 26.395 -4.025 -5.275 1.00 0.00 C ATOM 0 H VAL A 31 27.258 -4.432 -2.191 1.00 0.00 H new ATOM 0 HA VAL A 31 24.611 -4.118 -3.428 1.00 0.00 H new ATOM 0 HB VAL A 31 27.150 -5.610 -4.029 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.040 -6.652 -5.968 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.361 -7.228 -4.427 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.472 -6.033 -5.400 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.950 -4.341 -6.158 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.429 -3.621 -5.578 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.960 -3.256 -4.748 1.00 0.00 H new ATOM 505 N ASN A 32 23.452 -5.961 -2.352 1.00 0.00 N ATOM 506 CA ASN A 32 22.696 -6.978 -1.637 1.00 0.00 C ATOM 507 C ASN A 32 23.010 -8.359 -2.200 1.00 0.00 C ATOM 508 O ASN A 32 23.710 -9.093 -1.523 1.00 0.00 O ATOM 509 CB ASN A 32 21.201 -6.675 -1.758 1.00 0.00 C ATOM 510 CG ASN A 32 20.428 -7.417 -0.673 1.00 0.00 C ATOM 511 OD1 ASN A 32 20.743 -8.566 -0.364 1.00 0.00 O ATOM 512 ND2 ASN A 32 19.530 -6.777 0.025 1.00 0.00 N ATOM 513 OXT ASN A 32 22.803 -8.537 -3.390 1.00 0.00 O ATOM 0 H ASN A 32 22.881 -5.244 -2.800 1.00 0.00 H new ATOM 0 HA ASN A 32 22.978 -6.968 -0.584 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.031 -5.602 -1.668 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.840 -6.974 -2.742 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.090 -7.229 0.826 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.269 -5.825 -0.231 1.00 0.00 H new