USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 1 ARG N :NH3+ -117:sc= 0.379 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0.229 K(o=0.23,f=-1.4) USER MOD Single : A 8 LYS NZ :NH3+ -124:sc= 0.662 (180deg=-1.9) USER MOD Single : A 17 TYR OH : rot 180:sc= -1.41 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0456 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.177 K(o=0.18,f=-3.2!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.901 1.635 -0.420 1.00 0.00 N ATOM 2 CA ARG A 1 1.738 1.234 -1.279 1.00 0.00 C ATOM 3 C ARG A 1 1.862 2.163 -2.516 1.00 0.00 C ATOM 4 O ARG A 1 2.739 3.008 -2.496 1.00 0.00 O ATOM 5 CB ARG A 1 0.386 1.484 -0.488 1.00 0.00 C ATOM 6 CG ARG A 1 -0.825 0.678 -1.076 1.00 0.00 C ATOM 7 CD ARG A 1 -2.158 1.089 -0.368 1.00 0.00 C ATOM 8 NE ARG A 1 -2.148 0.687 1.083 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.182 0.080 1.601 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.225 0.812 1.854 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.129 -1.198 1.836 1.00 0.00 N ATOM 0 H1 ARG A 1 3.550 0.829 -0.316 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.404 2.429 -0.865 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.556 1.926 0.517 1.00 0.00 H new ATOM 0 HA ARG A 1 1.735 0.181 -1.561 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.526 1.208 0.557 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.151 2.548 -0.508 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.905 0.862 -2.147 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.654 -0.391 -0.948 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.299 2.167 -0.449 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.002 0.618 -0.873 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.333 0.889 1.662 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.209 1.811 1.648 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.060 0.388 2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.282 -1.722 1.616 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.934 -1.676 2.240 1.00 0.00 H new ATOM 27 N SER A 2 1.008 1.967 -3.495 1.00 0.00 N ATOM 28 CA SER A 2 0.943 2.751 -4.792 1.00 0.00 C ATOM 29 C SER A 2 1.055 1.717 -5.930 1.00 0.00 C ATOM 30 O SER A 2 1.974 0.920 -5.923 1.00 0.00 O ATOM 31 CB SER A 2 2.124 3.764 -4.941 1.00 0.00 C ATOM 32 OG SER A 2 1.833 4.477 -6.135 1.00 0.00 O ATOM 0 H SER A 2 0.296 1.238 -3.447 1.00 0.00 H new ATOM 0 HA SER A 2 0.017 3.325 -4.815 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.183 4.434 -4.083 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.082 3.249 -5.010 1.00 0.00 H new ATOM 0 HG SER A 2 2.535 5.141 -6.299 1.00 0.00 H new ATOM 38 N VAL A 3 0.121 1.748 -6.856 1.00 0.00 N ATOM 39 CA VAL A 3 0.120 0.788 -8.017 1.00 0.00 C ATOM 40 C VAL A 3 -0.206 1.555 -9.334 1.00 0.00 C ATOM 41 O VAL A 3 -1.121 1.209 -10.063 1.00 0.00 O ATOM 42 CB VAL A 3 -0.951 -0.337 -7.727 1.00 0.00 C ATOM 43 CG1 VAL A 3 -0.822 -1.469 -8.719 1.00 0.00 C ATOM 44 CG2 VAL A 3 -0.784 -0.895 -6.333 1.00 0.00 C ATOM 0 H VAL A 3 -0.655 2.410 -6.858 1.00 0.00 H new ATOM 0 HA VAL A 3 1.100 0.326 -8.138 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.936 0.121 -7.820 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.569 -2.232 -8.500 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.978 -1.088 -9.728 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.174 -1.905 -8.646 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.533 -1.667 -6.158 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.212 -1.325 -6.230 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.911 -0.095 -5.603 1.00 0.00 H new ATOM 54 N CYS A 4 0.566 2.579 -9.586 1.00 0.00 N ATOM 55 CA CYS A 4 0.371 3.415 -10.823 1.00 0.00 C ATOM 56 C CYS A 4 1.579 3.315 -11.767 1.00 0.00 C ATOM 57 O CYS A 4 2.544 2.622 -11.511 1.00 0.00 O ATOM 58 CB CYS A 4 0.174 4.881 -10.414 1.00 0.00 C ATOM 59 SG CYS A 4 -1.378 5.730 -10.795 1.00 0.00 S ATOM 0 H CYS A 4 1.333 2.880 -8.985 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.507 3.042 -11.351 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.317 4.938 -9.335 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.978 5.456 -10.873 1.00 0.00 H new ATOM 64 N ARG A 5 1.460 4.031 -12.847 1.00 0.00 N ATOM 65 CA ARG A 5 2.498 4.118 -13.928 1.00 0.00 C ATOM 66 C ARG A 5 2.408 5.587 -14.377 1.00 0.00 C ATOM 67 O ARG A 5 1.431 6.241 -14.076 1.00 0.00 O ATOM 68 CB ARG A 5 2.134 3.135 -15.090 1.00 0.00 C ATOM 69 CG ARG A 5 2.408 1.626 -14.715 1.00 0.00 C ATOM 70 CD ARG A 5 3.928 1.282 -14.854 1.00 0.00 C ATOM 71 NE ARG A 5 4.162 -0.184 -14.569 1.00 0.00 N ATOM 72 CZ ARG A 5 4.519 -0.995 -15.529 1.00 0.00 C ATOM 73 NH1 ARG A 5 5.774 -1.174 -15.815 1.00 0.00 N ATOM 74 NH2 ARG A 5 3.607 -1.620 -16.195 1.00 0.00 N ATOM 0 H ARG A 5 0.634 4.597 -13.040 1.00 0.00 H new ATOM 0 HA ARG A 5 3.503 3.843 -13.607 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.082 3.256 -15.348 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.712 3.396 -15.977 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.080 1.436 -13.693 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.823 0.974 -15.364 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.272 1.523 -15.860 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.510 1.891 -14.163 1.00 0.00 H new ATOM 0 HE ARG A 5 4.040 -0.542 -13.622 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.493 -0.679 -15.288 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.040 -1.810 -16.567 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.623 -1.478 -15.969 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.871 -2.256 -16.947 1.00 0.00 H new ATOM 88 N GLN A 6 3.395 6.091 -15.066 1.00 0.00 N ATOM 89 CA GLN A 6 3.336 7.529 -15.523 1.00 0.00 C ATOM 90 C GLN A 6 3.782 7.738 -16.970 1.00 0.00 C ATOM 91 O GLN A 6 4.960 7.808 -17.268 1.00 0.00 O ATOM 92 CB GLN A 6 4.205 8.403 -14.568 1.00 0.00 C ATOM 93 CG GLN A 6 3.459 8.529 -13.208 1.00 0.00 C ATOM 94 CD GLN A 6 2.206 9.403 -13.377 1.00 0.00 C ATOM 95 OE1 GLN A 6 2.293 10.613 -13.408 1.00 0.00 O ATOM 96 NE2 GLN A 6 1.026 8.869 -13.502 1.00 0.00 N ATOM 0 H GLN A 6 4.237 5.583 -15.336 1.00 0.00 H new ATOM 0 HA GLN A 6 2.289 7.830 -15.486 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.185 7.948 -14.423 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.372 9.389 -15.002 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.177 7.541 -12.845 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.120 8.967 -12.460 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.920 7.855 -13.480 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.207 9.465 -13.622 1.00 0.00 H new ATOM 105 N ILE A 7 2.809 7.848 -17.834 1.00 0.00 N ATOM 106 CA ILE A 7 3.089 8.051 -19.273 1.00 0.00 C ATOM 107 C ILE A 7 3.043 9.528 -19.522 1.00 0.00 C ATOM 108 O ILE A 7 2.540 10.284 -18.714 1.00 0.00 O ATOM 109 CB ILE A 7 2.004 7.352 -20.098 1.00 0.00 C ATOM 110 CG1 ILE A 7 2.249 5.840 -20.085 1.00 0.00 C ATOM 111 CG2 ILE A 7 1.863 7.937 -21.489 1.00 0.00 C ATOM 112 CD1 ILE A 7 1.386 5.246 -21.170 1.00 0.00 C ATOM 0 H ILE A 7 1.819 7.804 -17.594 1.00 0.00 H new ATOM 0 HA ILE A 7 4.059 7.641 -19.553 1.00 0.00 H new ATOM 0 HB ILE A 7 1.034 7.533 -19.634 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.301 5.618 -20.264 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.994 5.416 -19.114 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.081 7.405 -22.030 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.599 8.992 -21.415 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.807 7.836 -22.024 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.529 4.166 -21.198 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.339 5.469 -20.965 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.666 5.674 -22.133 1.00 0.00 H new ATOM 124 N LYS A 8 3.569 9.863 -20.666 1.00 0.00 N ATOM 125 CA LYS A 8 3.601 11.265 -21.094 1.00 0.00 C ATOM 126 C LYS A 8 2.383 11.105 -21.983 1.00 0.00 C ATOM 127 O LYS A 8 2.445 10.528 -23.051 1.00 0.00 O ATOM 128 CB LYS A 8 4.888 11.573 -21.904 1.00 0.00 C ATOM 129 CG LYS A 8 5.095 13.103 -21.947 1.00 0.00 C ATOM 130 CD LYS A 8 5.597 13.561 -20.549 1.00 0.00 C ATOM 131 CE LYS A 8 5.388 15.058 -20.363 1.00 0.00 C ATOM 132 NZ LYS A 8 3.925 15.353 -20.296 1.00 0.00 N ATOM 0 H LYS A 8 3.982 9.204 -21.326 1.00 0.00 H new ATOM 0 HA LYS A 8 3.597 12.057 -20.345 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.749 11.089 -21.443 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.802 11.175 -22.915 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.819 13.368 -22.717 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.162 13.607 -22.200 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.065 13.015 -19.770 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.655 13.321 -20.441 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.880 15.394 -19.450 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.842 15.605 -21.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.678 16.053 -21.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.387 14.478 -20.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.690 15.734 -19.357 1.00 0.00 H new ATOM 146 N ILE A 9 1.300 11.624 -21.502 1.00 0.00 N ATOM 147 CA ILE A 9 0.032 11.530 -22.228 1.00 0.00 C ATOM 148 C ILE A 9 -0.240 12.814 -22.980 1.00 0.00 C ATOM 149 O ILE A 9 -0.274 13.877 -22.392 1.00 0.00 O ATOM 150 CB ILE A 9 -1.002 11.194 -21.138 1.00 0.00 C ATOM 151 CG1 ILE A 9 -2.382 11.052 -21.738 1.00 0.00 C ATOM 152 CG2 ILE A 9 -1.009 12.229 -20.036 1.00 0.00 C ATOM 153 CD1 ILE A 9 -2.367 9.893 -22.706 1.00 0.00 C ATOM 0 H ILE A 9 1.247 12.121 -20.613 1.00 0.00 H new ATOM 0 HA ILE A 9 0.016 10.766 -23.005 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.712 10.241 -20.695 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.120 10.881 -20.954 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.668 11.970 -22.251 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.752 11.957 -19.286 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.024 12.273 -19.572 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.257 13.204 -20.455 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.356 9.776 -23.149 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.638 10.086 -23.493 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.096 8.980 -22.176 1.00 0.00 H new ATOM 165 N CYS A 10 -0.435 12.650 -24.255 1.00 0.00 N ATOM 166 CA CYS A 10 -0.702 13.768 -25.150 1.00 0.00 C ATOM 167 C CYS A 10 -2.102 13.650 -25.703 1.00 0.00 C ATOM 168 O CYS A 10 -2.548 12.577 -26.062 1.00 0.00 O ATOM 169 CB CYS A 10 0.315 13.690 -26.233 1.00 0.00 C ATOM 170 SG CYS A 10 2.049 14.046 -25.855 1.00 0.00 S ATOM 0 H CYS A 10 -0.416 11.741 -24.717 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.638 14.728 -24.637 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.272 12.684 -26.650 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.005 14.376 -27.022 1.00 0.00 H new ATOM 175 N ARG A 11 -2.769 14.767 -25.748 1.00 0.00 N ATOM 176 CA ARG A 11 -4.160 14.783 -26.285 1.00 0.00 C ATOM 177 C ARG A 11 -4.300 16.023 -27.180 1.00 0.00 C ATOM 178 O ARG A 11 -3.580 16.999 -27.045 1.00 0.00 O ATOM 179 CB ARG A 11 -5.151 14.774 -25.061 1.00 0.00 C ATOM 180 CG ARG A 11 -4.903 13.405 -24.332 1.00 0.00 C ATOM 181 CD ARG A 11 -5.783 13.136 -23.100 1.00 0.00 C ATOM 182 NE ARG A 11 -7.202 12.815 -23.481 1.00 0.00 N ATOM 183 CZ ARG A 11 -8.183 13.429 -22.888 1.00 0.00 C ATOM 184 NH1 ARG A 11 -8.132 14.725 -22.903 1.00 0.00 N ATOM 185 NH2 ARG A 11 -9.128 12.731 -22.326 1.00 0.00 N ATOM 0 H ARG A 11 -2.413 15.671 -25.437 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.394 13.911 -26.896 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.959 15.614 -24.394 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.186 14.860 -25.393 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.058 12.599 -25.049 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.858 13.362 -24.025 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.364 12.307 -22.529 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.771 14.010 -22.448 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.394 12.119 -24.201 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.354 15.200 -23.362 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.870 15.270 -22.456 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.094 11.712 -22.353 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.902 13.203 -21.858 1.00 0.00 H new ATOM 199 N ARG A 12 -5.238 15.950 -28.092 1.00 0.00 N ATOM 200 CA ARG A 12 -5.494 17.085 -29.051 1.00 0.00 C ATOM 201 C ARG A 12 -4.206 17.637 -29.682 1.00 0.00 C ATOM 202 O ARG A 12 -4.256 18.719 -30.230 1.00 0.00 O ATOM 203 CB ARG A 12 -6.147 18.265 -28.325 1.00 0.00 C ATOM 204 CG ARG A 12 -7.540 17.966 -27.828 1.00 0.00 C ATOM 205 CD ARG A 12 -7.980 19.212 -26.999 1.00 0.00 C ATOM 206 NE ARG A 12 -9.452 19.195 -26.724 1.00 0.00 N ATOM 207 CZ ARG A 12 -10.240 18.373 -27.343 1.00 0.00 C ATOM 208 NH1 ARG A 12 -10.332 17.164 -26.881 1.00 0.00 N ATOM 209 NH2 ARG A 12 -10.872 18.824 -28.383 1.00 0.00 N ATOM 0 H ARG A 12 -5.849 15.143 -28.219 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.138 16.668 -29.825 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.522 18.553 -27.480 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.186 19.121 -28.999 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.222 17.791 -28.660 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.550 17.066 -27.214 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.433 19.235 -26.057 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.720 20.121 -27.541 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.841 19.841 -26.038 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.795 16.890 -26.058 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.942 16.487 -27.340 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.738 19.790 -28.682 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.503 18.213 -28.901 1.00 0.00 H new ATOM 223 N ARG A 13 -3.115 16.912 -29.621 1.00 0.00 N ATOM 224 CA ARG A 13 -1.818 17.405 -30.198 1.00 0.00 C ATOM 225 C ARG A 13 -1.669 18.880 -29.757 1.00 0.00 C ATOM 226 O ARG A 13 -1.166 19.726 -30.472 1.00 0.00 O ATOM 227 CB ARG A 13 -1.830 17.322 -31.759 1.00 0.00 C ATOM 228 CG ARG A 13 -1.692 15.868 -32.283 1.00 0.00 C ATOM 229 CD ARG A 13 -2.996 15.061 -32.138 1.00 0.00 C ATOM 230 NE ARG A 13 -2.730 13.686 -32.680 1.00 0.00 N ATOM 231 CZ ARG A 13 -3.435 13.209 -33.664 1.00 0.00 C ATOM 232 NH1 ARG A 13 -3.147 13.600 -34.869 1.00 0.00 N ATOM 233 NH2 ARG A 13 -4.384 12.371 -33.370 1.00 0.00 N ATOM 0 H ARG A 13 -3.065 15.988 -29.191 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.989 16.792 -29.845 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.758 17.752 -32.134 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.015 17.926 -32.157 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.397 15.890 -33.332 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.894 15.363 -31.738 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.303 15.010 -31.093 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.808 15.540 -32.686 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.987 13.119 -32.272 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.387 14.263 -35.022 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.681 13.244 -35.662 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.552 12.111 -32.398 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.961 11.973 -34.111 1.00 0.00 H new ATOM 247 N GLY A 14 -2.134 19.099 -28.553 1.00 0.00 N ATOM 248 CA GLY A 14 -2.092 20.459 -27.943 1.00 0.00 C ATOM 249 C GLY A 14 -1.353 20.396 -26.624 1.00 0.00 C ATOM 250 O GLY A 14 -0.485 21.203 -26.358 1.00 0.00 O ATOM 0 H GLY A 14 -2.547 18.380 -27.959 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.596 21.157 -28.617 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.105 20.831 -27.788 1.00 0.00 H new ATOM 254 N GLY A 15 -1.722 19.429 -25.821 1.00 0.00 N ATOM 255 CA GLY A 15 -1.064 19.268 -24.493 1.00 0.00 C ATOM 256 C GLY A 15 -0.625 17.842 -24.253 1.00 0.00 C ATOM 257 O GLY A 15 -1.231 16.898 -24.722 1.00 0.00 O ATOM 0 H GLY A 15 -2.450 18.746 -26.030 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.200 19.929 -24.433 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.754 19.573 -23.706 1.00 0.00 H new ATOM 261 N CYS A 16 0.429 17.794 -23.495 1.00 0.00 N ATOM 262 CA CYS A 16 1.089 16.523 -23.090 1.00 0.00 C ATOM 263 C CYS A 16 1.429 16.563 -21.585 1.00 0.00 C ATOM 264 O CYS A 16 2.351 17.240 -21.164 1.00 0.00 O ATOM 265 CB CYS A 16 2.360 16.343 -23.923 1.00 0.00 C ATOM 266 SG CYS A 16 2.174 16.056 -25.700 1.00 0.00 S ATOM 0 H CYS A 16 0.883 18.627 -23.120 1.00 0.00 H new ATOM 0 HA CYS A 16 0.419 15.682 -23.265 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.975 17.233 -23.791 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.918 15.505 -23.505 1.00 0.00 H new ATOM 271 N TYR A 17 0.705 15.820 -20.806 1.00 0.00 N ATOM 272 CA TYR A 17 0.911 15.770 -19.325 1.00 0.00 C ATOM 273 C TYR A 17 1.254 14.362 -18.923 1.00 0.00 C ATOM 274 O TYR A 17 1.808 13.620 -19.713 1.00 0.00 O ATOM 275 CB TYR A 17 -0.392 16.311 -18.651 1.00 0.00 C ATOM 276 CG TYR A 17 -1.693 15.644 -19.110 1.00 0.00 C ATOM 277 CD1 TYR A 17 -2.221 15.934 -20.354 1.00 0.00 C ATOM 278 CD2 TYR A 17 -2.368 14.766 -18.287 1.00 0.00 C ATOM 279 CE1 TYR A 17 -3.402 15.361 -20.764 1.00 0.00 C ATOM 280 CE2 TYR A 17 -3.550 14.198 -18.703 1.00 0.00 C ATOM 281 CZ TYR A 17 -4.070 14.493 -19.939 1.00 0.00 C ATOM 282 OH TYR A 17 -5.265 13.932 -20.333 1.00 0.00 O ATOM 0 H TYR A 17 -0.050 15.221 -21.141 1.00 0.00 H new ATOM 0 HA TYR A 17 1.743 16.394 -18.998 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.301 16.188 -17.572 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.464 17.381 -18.845 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.701 16.617 -21.010 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.967 14.524 -17.314 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.804 15.595 -21.738 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.074 13.514 -18.052 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.598 13.341 -19.626 1.00 0.00 H new ATOM 292 N TYR A 18 0.942 14.057 -17.705 1.00 0.00 N ATOM 293 CA TYR A 18 1.221 12.685 -17.171 1.00 0.00 C ATOM 294 C TYR A 18 -0.072 11.944 -16.791 1.00 0.00 C ATOM 295 O TYR A 18 -0.997 12.545 -16.281 1.00 0.00 O ATOM 296 CB TYR A 18 2.125 12.780 -15.921 1.00 0.00 C ATOM 297 CG TYR A 18 3.450 13.468 -16.285 1.00 0.00 C ATOM 298 CD1 TYR A 18 3.584 14.845 -16.207 1.00 0.00 C ATOM 299 CD2 TYR A 18 4.538 12.722 -16.699 1.00 0.00 C ATOM 300 CE1 TYR A 18 4.779 15.457 -16.537 1.00 0.00 C ATOM 301 CE2 TYR A 18 5.732 13.339 -17.028 1.00 0.00 C ATOM 302 CZ TYR A 18 5.861 14.709 -16.949 1.00 0.00 C ATOM 303 OH TYR A 18 7.054 15.323 -17.284 1.00 0.00 O ATOM 0 H TYR A 18 0.502 14.696 -17.043 1.00 0.00 H new ATOM 0 HA TYR A 18 1.721 12.125 -17.962 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.617 13.341 -15.136 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.319 11.783 -15.525 1.00 0.00 H new ATOM 0 HD1 TYR A 18 2.747 15.446 -15.885 1.00 0.00 H new ATOM 0 HD2 TYR A 18 4.455 11.647 -16.766 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.866 16.532 -16.471 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.572 12.741 -17.350 1.00 0.00 H new ATOM 0 HH TYR A 18 7.708 14.644 -17.551 1.00 0.00 H new ATOM 313 N LYS A 19 -0.095 10.663 -17.063 1.00 0.00 N ATOM 314 CA LYS A 19 -1.291 9.806 -16.742 1.00 0.00 C ATOM 315 C LYS A 19 -0.863 8.373 -16.396 1.00 0.00 C ATOM 316 O LYS A 19 0.179 7.916 -16.830 1.00 0.00 O ATOM 317 CB LYS A 19 -2.269 9.776 -17.966 1.00 0.00 C ATOM 318 CG LYS A 19 -3.329 10.922 -17.850 1.00 0.00 C ATOM 319 CD LYS A 19 -4.638 10.431 -17.190 1.00 0.00 C ATOM 320 CE LYS A 19 -5.431 9.564 -18.206 1.00 0.00 C ATOM 321 NZ LYS A 19 -6.800 9.273 -17.670 1.00 0.00 N ATOM 0 H LYS A 19 0.677 10.161 -17.502 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.796 10.237 -15.878 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.705 9.887 -18.892 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.773 8.810 -18.013 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.914 11.743 -17.266 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.548 11.316 -18.842 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.412 9.849 -16.296 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.240 11.282 -16.873 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.508 10.086 -19.160 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.899 8.631 -18.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.325 8.693 -18.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.718 8.758 -16.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.308 10.167 -17.512 1.00 0.00 H new ATOM 335 N CYS A 20 -1.694 7.708 -15.637 1.00 0.00 N ATOM 336 CA CYS A 20 -1.421 6.294 -15.211 1.00 0.00 C ATOM 337 C CYS A 20 -2.141 5.231 -16.071 1.00 0.00 C ATOM 338 O CYS A 20 -3.063 4.571 -15.630 1.00 0.00 O ATOM 339 CB CYS A 20 -1.858 6.087 -13.741 1.00 0.00 C ATOM 340 SG CYS A 20 -1.016 6.932 -12.381 1.00 0.00 S ATOM 0 H CYS A 20 -2.571 8.091 -15.284 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.347 6.156 -15.338 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.911 6.361 -13.681 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.795 5.018 -13.538 1.00 0.00 H new ATOM 345 N THR A 21 -1.700 5.108 -17.296 1.00 0.00 N ATOM 346 CA THR A 21 -2.279 4.106 -18.274 1.00 0.00 C ATOM 347 C THR A 21 -2.882 2.855 -17.604 1.00 0.00 C ATOM 348 O THR A 21 -3.999 2.439 -17.841 1.00 0.00 O ATOM 349 CB THR A 21 -1.137 3.710 -19.232 1.00 0.00 C ATOM 350 OG1 THR A 21 -1.594 2.653 -20.065 1.00 0.00 O ATOM 351 CG2 THR A 21 0.124 3.176 -18.595 1.00 0.00 C ATOM 0 H THR A 21 -0.941 5.671 -17.680 1.00 0.00 H new ATOM 0 HA THR A 21 -3.114 4.571 -18.798 1.00 0.00 H new ATOM 0 HB THR A 21 -0.885 4.642 -19.738 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.879 2.390 -20.682 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.850 2.934 -19.372 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.543 3.931 -17.929 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.109 2.278 -18.024 1.00 0.00 H new ATOM 359 N ASN A 22 -1.986 2.353 -16.807 1.00 0.00 N ATOM 360 CA ASN A 22 -2.128 1.136 -15.943 1.00 0.00 C ATOM 361 C ASN A 22 -2.282 -0.263 -16.584 1.00 0.00 C ATOM 362 O ASN A 22 -3.360 -0.819 -16.672 1.00 0.00 O ATOM 363 CB ASN A 22 -3.320 1.381 -14.951 1.00 0.00 C ATOM 364 CG ASN A 22 -2.679 1.584 -13.579 1.00 0.00 C ATOM 365 OD1 ASN A 22 -1.873 2.473 -13.400 1.00 0.00 O ATOM 366 ND2 ASN A 22 -2.970 0.804 -12.583 1.00 0.00 N ATOM 0 H ASN A 22 -1.066 2.782 -16.710 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.144 1.055 -15.481 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.901 2.255 -15.245 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.003 0.532 -14.942 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.524 0.946 -11.677 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.644 0.049 -12.707 1.00 0.00 H new ATOM 373 N ARG A 23 -1.170 -0.793 -17.029 1.00 0.00 N ATOM 374 CA ARG A 23 -1.094 -2.149 -17.670 1.00 0.00 C ATOM 375 C ARG A 23 0.172 -2.824 -17.070 1.00 0.00 C ATOM 376 O ARG A 23 1.042 -2.102 -16.617 1.00 0.00 O ATOM 377 CB ARG A 23 -0.956 -2.006 -19.212 1.00 0.00 C ATOM 378 CG ARG A 23 -2.359 -1.799 -19.853 1.00 0.00 C ATOM 379 CD ARG A 23 -2.228 -1.828 -21.406 1.00 0.00 C ATOM 380 NE ARG A 23 -3.500 -2.384 -21.985 1.00 0.00 N ATOM 381 CZ ARG A 23 -4.162 -1.765 -22.922 1.00 0.00 C ATOM 382 NH1 ARG A 23 -3.816 -2.005 -24.150 1.00 0.00 N ATOM 383 NH2 ARG A 23 -5.122 -0.954 -22.589 1.00 0.00 N ATOM 0 H ARG A 23 -0.268 -0.320 -16.972 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.991 -2.739 -17.481 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.309 -1.162 -19.451 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.485 -2.897 -19.628 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.042 -2.580 -19.520 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.782 -0.847 -19.530 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.045 -0.824 -21.789 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.377 -2.442 -21.702 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.856 -3.273 -21.634 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.055 -2.655 -24.348 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.305 -1.544 -24.917 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.349 -0.809 -21.605 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.648 -0.463 -23.312 1.00 0.00 H new ATOM 397 N PRO A 24 0.283 -4.136 -17.064 1.00 0.00 N ATOM 398 CA PRO A 24 1.419 -4.864 -16.430 1.00 0.00 C ATOM 399 C PRO A 24 2.505 -5.339 -17.420 1.00 0.00 C ATOM 400 O PRO A 24 2.787 -6.517 -17.531 1.00 0.00 O ATOM 401 CB PRO A 24 0.703 -5.973 -15.735 1.00 0.00 C ATOM 402 CG PRO A 24 -0.340 -6.417 -16.826 1.00 0.00 C ATOM 403 CD PRO A 24 -0.692 -5.114 -17.623 1.00 0.00 C ATOM 0 HA PRO A 24 2.016 -4.240 -15.765 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.376 -6.785 -15.459 1.00 0.00 H new ATOM 0 HB3 PRO A 24 0.218 -5.636 -14.819 1.00 0.00 H new ATOM 0 HG2 PRO A 24 0.080 -7.178 -17.484 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.229 -6.848 -16.366 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.566 -5.247 -18.698 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -1.723 -4.801 -17.459 1.00 0.00 H new ATOM 411 N TYR A 25 3.068 -4.390 -18.105 1.00 0.00 N ATOM 412 CA TYR A 25 4.144 -4.668 -19.111 1.00 0.00 C ATOM 413 C TYR A 25 5.347 -3.727 -18.837 1.00 0.00 C ATOM 414 O TYR A 25 5.219 -2.881 -17.965 1.00 0.00 O ATOM 415 CB TYR A 25 3.524 -4.437 -20.519 1.00 0.00 C ATOM 416 CG TYR A 25 4.116 -5.411 -21.558 1.00 0.00 C ATOM 417 CD1 TYR A 25 5.371 -5.215 -22.099 1.00 0.00 C ATOM 418 CD2 TYR A 25 3.385 -6.513 -21.965 1.00 0.00 C ATOM 419 CE1 TYR A 25 5.885 -6.099 -23.028 1.00 0.00 C ATOM 420 CE2 TYR A 25 3.900 -7.396 -22.893 1.00 0.00 C ATOM 421 CZ TYR A 25 5.150 -7.197 -23.430 1.00 0.00 C ATOM 422 OH TYR A 25 5.642 -8.093 -24.355 1.00 0.00 O ATOM 423 OXT TYR A 25 6.344 -3.891 -19.511 1.00 0.00 O ATOM 0 H TYR A 25 2.826 -3.404 -18.012 1.00 0.00 H new ATOM 0 HA TYR A 25 4.515 -5.691 -19.049 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.443 -4.568 -20.469 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.706 -3.410 -20.835 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.957 -4.361 -21.793 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.402 -6.684 -21.553 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.868 -5.930 -23.443 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.316 -8.251 -23.200 1.00 0.00 H new ATOM 0 HH TYR A 25 4.981 -8.800 -24.510 1.00 0.00 H new TER 433 TYR A 25