USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 215 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 174:sc= 0 (180deg=-0.0291) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -131:sc= 1.18 USER MOD Single : A 19 GLN : amide:sc= 0.705 K(o=0.71,f=-0.58) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 2.1 (180deg=1.88) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 29.249 13.779 29.758 1.00 0.00 N ATOM 2 CA GLY A 1 28.238 14.847 29.727 1.00 0.00 C ATOM 3 C GLY A 1 26.967 14.450 30.454 1.00 0.00 C ATOM 4 O GLY A 1 26.160 13.700 29.909 1.00 0.00 O ATOM 0 H1 GLY A 1 30.101 14.092 29.250 1.00 0.00 H new ATOM 0 H2 GLY A 1 29.495 13.562 30.745 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.867 12.926 29.301 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.649 15.748 30.182 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.002 15.092 28.692 1.00 0.00 H new ATOM 10 N SER A 2 26.755 14.986 31.660 1.00 0.00 N ATOM 11 CA SER A 2 25.453 14.981 32.361 1.00 0.00 C ATOM 12 C SER A 2 25.227 16.188 33.292 1.00 0.00 C ATOM 13 O SER A 2 24.099 16.416 33.733 1.00 0.00 O ATOM 14 CB SER A 2 25.239 13.674 33.144 1.00 0.00 C ATOM 15 OG SER A 2 26.073 13.577 34.285 1.00 0.00 O ATOM 0 H SER A 2 27.493 15.446 32.192 1.00 0.00 H new ATOM 0 HA SER A 2 24.712 15.059 31.565 1.00 0.00 H new ATOM 0 HB2 SER A 2 24.196 13.608 33.455 1.00 0.00 H new ATOM 0 HB3 SER A 2 25.430 12.826 32.486 1.00 0.00 H new ATOM 0 HG SER A 2 25.897 12.731 34.748 1.00 0.00 H new ATOM 21 N GLY A 3 26.270 16.971 33.586 1.00 0.00 N ATOM 22 CA GLY A 3 26.200 18.264 34.269 1.00 0.00 C ATOM 23 C GLY A 3 26.132 19.446 33.296 1.00 0.00 C ATOM 24 O GLY A 3 26.147 19.276 32.077 1.00 0.00 O ATOM 0 H GLY A 3 27.226 16.709 33.344 1.00 0.00 H new ATOM 0 HA2 GLY A 3 25.323 18.281 34.916 1.00 0.00 H new ATOM 0 HA3 GLY A 3 27.073 18.378 34.912 1.00 0.00 H new ATOM 28 N CYS A 4 26.082 20.667 33.830 1.00 0.00 N ATOM 29 CA CYS A 4 25.870 21.897 33.060 1.00 0.00 C ATOM 30 C CYS A 4 27.150 22.378 32.334 1.00 0.00 C ATOM 31 O CYS A 4 27.689 23.452 32.625 1.00 0.00 O ATOM 32 CB CYS A 4 25.244 22.948 33.992 1.00 0.00 C ATOM 33 SG CYS A 4 23.735 22.392 34.836 1.00 0.00 S ATOM 0 H CYS A 4 26.190 20.834 34.830 1.00 0.00 H new ATOM 0 HA CYS A 4 25.174 21.705 32.243 1.00 0.00 H new ATOM 0 HB2 CYS A 4 25.981 23.237 34.742 1.00 0.00 H new ATOM 0 HB3 CYS A 4 25.014 23.841 33.411 1.00 0.00 H new ATOM 38 N MET A 5 27.655 21.564 31.397 1.00 0.00 N ATOM 39 CA MET A 5 28.773 21.855 30.491 1.00 0.00 C ATOM 40 C MET A 5 28.275 22.359 29.119 1.00 0.00 C ATOM 41 O MET A 5 27.286 21.824 28.611 1.00 0.00 O ATOM 42 CB MET A 5 29.607 20.584 30.264 1.00 0.00 C ATOM 43 CG MET A 5 30.331 20.091 31.519 1.00 0.00 C ATOM 44 SD MET A 5 31.383 18.634 31.256 1.00 0.00 S ATOM 45 CE MET A 5 32.766 19.354 30.348 1.00 0.00 C ATOM 0 H MET A 5 27.272 20.631 31.243 1.00 0.00 H new ATOM 0 HA MET A 5 29.376 22.634 30.958 1.00 0.00 H new ATOM 0 HB2 MET A 5 28.954 19.792 29.897 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.343 20.777 29.483 1.00 0.00 H new ATOM 0 HG2 MET A 5 30.945 20.901 31.911 1.00 0.00 H new ATOM 0 HG3 MET A 5 29.589 19.855 32.282 1.00 0.00 H new ATOM 0 HE1 MET A 5 33.542 18.601 30.210 1.00 0.00 H new ATOM 0 HE2 MET A 5 32.420 19.702 29.375 1.00 0.00 H new ATOM 0 HE3 MET A 5 33.172 20.195 30.910 1.00 0.00 H new ATOM 55 N PRO A 6 28.978 23.290 28.442 1.00 0.00 N ATOM 56 CA PRO A 6 28.602 23.741 27.096 1.00 0.00 C ATOM 57 C PRO A 6 28.486 22.616 26.054 1.00 0.00 C ATOM 58 O PRO A 6 27.536 22.609 25.268 1.00 0.00 O ATOM 59 CB PRO A 6 29.672 24.762 26.703 1.00 0.00 C ATOM 60 CG PRO A 6 30.134 25.326 28.043 1.00 0.00 C ATOM 61 CD PRO A 6 30.071 24.104 28.957 1.00 0.00 C ATOM 0 HA PRO A 6 27.598 24.165 27.116 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.493 24.294 26.160 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.266 25.541 26.058 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.142 25.737 27.984 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.483 26.127 28.392 1.00 0.00 H new ATOM 0 HD2 PRO A 6 31.012 23.553 28.942 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.889 24.396 29.991 1.00 0.00 H new ATOM 69 N GLU A 7 29.385 21.625 26.087 1.00 0.00 N ATOM 70 CA GLU A 7 29.339 20.461 25.185 1.00 0.00 C ATOM 71 C GLU A 7 28.158 19.521 25.487 1.00 0.00 C ATOM 72 O GLU A 7 27.653 18.871 24.573 1.00 0.00 O ATOM 73 CB GLU A 7 30.695 19.734 25.233 1.00 0.00 C ATOM 74 CG GLU A 7 30.821 18.556 24.255 1.00 0.00 C ATOM 75 CD GLU A 7 32.272 18.070 24.135 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.104 18.777 23.508 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.619 16.992 24.684 1.00 0.00 O ATOM 0 H GLU A 7 30.168 21.605 26.740 1.00 0.00 H new ATOM 0 HA GLU A 7 29.164 20.815 24.169 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.486 20.453 25.020 1.00 0.00 H new ATOM 0 HB3 GLU A 7 30.861 19.368 26.246 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.189 17.734 24.592 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.456 18.858 23.273 1.00 0.00 H new ATOM 84 N TYR A 8 27.647 19.488 26.724 1.00 0.00 N ATOM 85 CA TYR A 8 26.395 18.788 27.050 1.00 0.00 C ATOM 86 C TYR A 8 25.185 19.540 26.471 1.00 0.00 C ATOM 87 O TYR A 8 24.350 18.938 25.793 1.00 0.00 O ATOM 88 CB TYR A 8 26.294 18.582 28.569 1.00 0.00 C ATOM 89 CG TYR A 8 25.007 17.931 29.037 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.749 16.581 28.731 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.066 18.677 29.777 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.554 15.977 29.161 1.00 0.00 C ATOM 93 CE2 TYR A 8 22.866 18.078 30.204 1.00 0.00 C ATOM 94 CZ TYR A 8 22.604 16.727 29.886 1.00 0.00 C ATOM 95 OH TYR A 8 21.433 16.155 30.268 1.00 0.00 O ATOM 0 H TYR A 8 28.086 19.943 27.525 1.00 0.00 H new ATOM 0 HA TYR A 8 26.397 17.802 26.586 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.134 17.969 28.895 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.395 19.550 29.060 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.470 16.009 28.165 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.267 19.711 30.017 1.00 0.00 H new ATOM 0 HE1 TYR A 8 23.363 14.938 28.936 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.148 18.650 30.773 1.00 0.00 H new ATOM 0 HH TYR A 8 20.894 16.810 30.759 1.00 0.00 H new ATOM 105 N CYS A 9 25.145 20.870 26.629 1.00 0.00 N ATOM 106 CA CYS A 9 24.083 21.713 26.085 1.00 0.00 C ATOM 107 C CYS A 9 23.953 21.585 24.556 1.00 0.00 C ATOM 108 O CYS A 9 22.859 21.350 24.045 1.00 0.00 O ATOM 109 CB CYS A 9 24.340 23.173 26.481 1.00 0.00 C ATOM 110 SG CYS A 9 24.390 23.528 28.257 1.00 0.00 S ATOM 0 H CYS A 9 25.856 21.391 27.142 1.00 0.00 H new ATOM 0 HA CYS A 9 23.138 21.373 26.508 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.289 23.484 26.043 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.563 23.791 26.031 1.00 0.00 H new ATOM 115 N ALA A 10 25.062 21.703 23.819 1.00 0.00 N ATOM 116 CA ALA A 10 25.062 21.593 22.359 1.00 0.00 C ATOM 117 C ALA A 10 25.027 20.142 21.845 1.00 0.00 C ATOM 118 O ALA A 10 24.570 19.898 20.727 1.00 0.00 O ATOM 119 CB ALA A 10 26.261 22.384 21.830 1.00 0.00 C ATOM 0 H ALA A 10 25.984 21.877 24.219 1.00 0.00 H new ATOM 0 HA ALA A 10 24.136 22.020 21.972 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.288 22.320 20.742 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.169 23.428 22.130 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.181 21.968 22.240 1.00 0.00 H new ATOM 125 N GLY A 11 25.448 19.174 22.666 1.00 0.00 N ATOM 126 CA GLY A 11 25.341 17.746 22.368 1.00 0.00 C ATOM 127 C GLY A 11 23.903 17.227 22.377 1.00 0.00 C ATOM 128 O GLY A 11 23.599 16.307 21.612 1.00 0.00 O ATOM 0 H GLY A 11 25.879 19.366 23.570 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.782 17.553 21.390 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.926 17.186 23.098 1.00 0.00 H new ATOM 132 N GLN A 12 22.997 17.828 23.158 1.00 0.00 N ATOM 133 CA GLN A 12 21.567 17.465 23.159 1.00 0.00 C ATOM 134 C GLN A 12 20.660 18.455 22.407 1.00 0.00 C ATOM 135 O GLN A 12 19.722 18.006 21.748 1.00 0.00 O ATOM 136 CB GLN A 12 21.063 17.227 24.595 1.00 0.00 C ATOM 137 CG GLN A 12 21.739 16.005 25.232 1.00 0.00 C ATOM 138 CD GLN A 12 21.038 15.442 26.471 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.005 15.902 26.948 1.00 0.00 O ATOM 140 NE2 GLN A 12 21.573 14.379 27.024 1.00 0.00 N ATOM 0 H GLN A 12 23.230 18.579 23.808 1.00 0.00 H new ATOM 0 HA GLN A 12 21.500 16.533 22.597 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.260 18.111 25.202 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.983 17.082 24.583 1.00 0.00 H new ATOM 0 HG2 GLN A 12 21.807 15.216 24.483 1.00 0.00 H new ATOM 0 HG3 GLN A 12 22.760 16.275 25.503 1.00 0.00 H new ATOM 0 HE21 GLN A 12 22.431 13.982 26.641 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.130 13.949 27.836 1.00 0.00 H new ATOM 149 N CYS A 13 20.903 19.767 22.467 1.00 0.00 N ATOM 150 CA CYS A 13 19.962 20.777 21.967 1.00 0.00 C ATOM 151 C CYS A 13 20.450 21.484 20.691 1.00 0.00 C ATOM 152 O CYS A 13 21.647 21.702 20.497 1.00 0.00 O ATOM 153 CB CYS A 13 19.608 21.730 23.117 1.00 0.00 C ATOM 154 SG CYS A 13 18.806 20.837 24.481 1.00 0.00 S ATOM 0 H CYS A 13 21.757 20.160 22.863 1.00 0.00 H new ATOM 0 HA CYS A 13 19.047 20.283 21.640 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.512 22.219 23.480 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.945 22.515 22.752 1.00 0.00 H new ATOM 159 N ARG A 14 19.513 21.808 19.791 1.00 0.00 N ATOM 160 CA ARG A 14 19.780 22.203 18.393 1.00 0.00 C ATOM 161 C ARG A 14 19.399 23.661 18.152 1.00 0.00 C ATOM 162 O ARG A 14 18.343 24.098 18.616 1.00 0.00 O ATOM 163 CB ARG A 14 19.040 21.263 17.414 1.00 0.00 C ATOM 164 CG ARG A 14 19.152 19.756 17.710 1.00 0.00 C ATOM 165 CD ARG A 14 20.594 19.234 17.763 1.00 0.00 C ATOM 166 NE ARG A 14 20.638 17.845 18.269 1.00 0.00 N ATOM 167 CZ ARG A 14 21.569 17.332 19.054 1.00 0.00 C ATOM 168 NH1 ARG A 14 22.666 17.959 19.344 1.00 0.00 N ATOM 169 NH2 ARG A 14 21.430 16.158 19.588 1.00 0.00 N ATOM 0 H ARG A 14 18.518 21.804 20.017 1.00 0.00 H new ATOM 0 HA ARG A 14 20.850 22.109 18.210 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.984 21.535 17.409 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.421 21.445 16.409 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.666 19.547 18.663 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.605 19.205 16.945 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.036 19.276 16.768 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.194 19.878 18.406 1.00 0.00 H new ATOM 0 HE ARG A 14 19.879 17.225 17.986 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.839 18.889 18.961 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.357 17.523 19.955 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.589 15.611 19.405 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.162 15.782 20.191 1.00 0.00 H new ATOM 183 N GLY A 15 20.234 24.406 17.430 1.00 0.00 N ATOM 184 CA GLY A 15 20.141 25.869 17.313 1.00 0.00 C ATOM 185 C GLY A 15 21.168 26.600 18.190 1.00 0.00 C ATOM 186 O GLY A 15 22.163 26.013 18.614 1.00 0.00 O ATOM 0 H GLY A 15 21.009 24.008 16.899 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.288 26.156 16.272 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.137 26.189 17.593 1.00 0.00 H new ATOM 190 N LYS A 16 20.937 27.887 18.470 1.00 0.00 N ATOM 191 CA LYS A 16 21.773 28.743 19.333 1.00 0.00 C ATOM 192 C LYS A 16 21.013 29.170 20.588 1.00 0.00 C ATOM 193 O LYS A 16 21.556 29.069 21.684 1.00 0.00 O ATOM 194 CB LYS A 16 22.288 29.950 18.520 1.00 0.00 C ATOM 195 CG LYS A 16 23.294 30.812 19.304 1.00 0.00 C ATOM 196 CD LYS A 16 23.779 32.026 18.493 1.00 0.00 C ATOM 197 CE LYS A 16 24.764 32.847 19.336 1.00 0.00 C ATOM 198 NZ LYS A 16 25.241 34.063 18.637 1.00 0.00 N ATOM 0 H LYS A 16 20.132 28.385 18.089 1.00 0.00 H new ATOM 0 HA LYS A 16 22.637 28.174 19.676 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.759 29.591 17.605 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.442 30.569 18.221 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.831 31.157 20.228 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.151 30.200 19.586 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.261 31.693 17.574 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.930 32.645 18.202 1.00 0.00 H new ATOM 0 HE2 LYS A 16 24.283 33.136 20.271 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.619 32.224 19.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.903 34.579 19.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 25.725 33.791 17.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.430 34.674 18.411 1.00 0.00 H new ATOM 212 N VAL A 17 19.746 29.578 20.456 1.00 0.00 N ATOM 213 CA VAL A 17 18.913 30.029 21.589 1.00 0.00 C ATOM 214 C VAL A 17 18.667 28.895 22.595 1.00 0.00 C ATOM 215 O VAL A 17 18.709 29.124 23.805 1.00 0.00 O ATOM 216 CB VAL A 17 17.564 30.604 21.104 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.801 31.246 22.265 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.736 31.665 20.011 1.00 0.00 C ATOM 0 H VAL A 17 19.262 29.607 19.558 1.00 0.00 H new ATOM 0 HA VAL A 17 19.467 30.822 22.092 1.00 0.00 H new ATOM 0 HB VAL A 17 17.008 29.761 20.694 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.854 31.645 21.902 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.609 30.496 23.033 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.396 32.055 22.689 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.757 32.036 19.706 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.333 32.491 20.397 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.240 31.223 19.151 1.00 0.00 H new ATOM 228 N SER A 18 18.458 27.669 22.106 1.00 0.00 N ATOM 229 CA SER A 18 18.287 26.455 22.911 1.00 0.00 C ATOM 230 C SER A 18 19.541 26.116 23.719 1.00 0.00 C ATOM 231 O SER A 18 19.456 25.918 24.932 1.00 0.00 O ATOM 232 CB SER A 18 17.904 25.291 21.984 1.00 0.00 C ATOM 233 OG SER A 18 18.949 25.013 21.073 1.00 0.00 O ATOM 0 H SER A 18 18.401 27.488 21.104 1.00 0.00 H new ATOM 0 HA SER A 18 17.491 26.631 23.634 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.687 24.403 22.578 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.994 25.539 21.437 1.00 0.00 H new ATOM 0 HG SER A 18 18.585 24.954 20.165 1.00 0.00 H new ATOM 239 N GLN A 19 20.710 26.131 23.071 1.00 0.00 N ATOM 240 CA GLN A 19 22.009 25.921 23.693 1.00 0.00 C ATOM 241 C GLN A 19 22.313 27.009 24.732 1.00 0.00 C ATOM 242 O GLN A 19 22.664 26.697 25.866 1.00 0.00 O ATOM 243 CB GLN A 19 23.090 25.892 22.621 1.00 0.00 C ATOM 244 CG GLN A 19 22.814 24.739 21.655 1.00 0.00 C ATOM 245 CD GLN A 19 23.932 24.531 20.669 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.930 25.241 20.610 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.798 23.503 19.882 1.00 0.00 N ATOM 0 H GLN A 19 20.774 26.296 22.066 1.00 0.00 H new ATOM 0 HA GLN A 19 21.991 24.964 24.214 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.107 26.838 22.080 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.071 25.770 23.081 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.661 23.822 22.224 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.889 24.937 21.114 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.963 22.921 19.942 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.528 23.280 19.206 1.00 0.00 H new ATOM 256 N ASP A 20 22.098 28.283 24.389 1.00 0.00 N ATOM 257 CA ASP A 20 22.331 29.424 25.288 1.00 0.00 C ATOM 258 C ASP A 20 21.339 29.473 26.472 1.00 0.00 C ATOM 259 O ASP A 20 21.665 29.990 27.542 1.00 0.00 O ATOM 260 CB ASP A 20 22.317 30.714 24.453 1.00 0.00 C ATOM 261 CG ASP A 20 22.699 31.958 25.260 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.900 32.189 25.537 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.796 32.762 25.575 1.00 0.00 O ATOM 0 H ASP A 20 21.753 28.557 23.469 1.00 0.00 H new ATOM 0 HA ASP A 20 23.308 29.309 25.757 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.007 30.605 23.616 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.322 30.855 24.030 1.00 0.00 H new ATOM 268 N TYR A 21 20.157 28.857 26.348 1.00 0.00 N ATOM 269 CA TYR A 21 19.251 28.623 27.483 1.00 0.00 C ATOM 270 C TYR A 21 19.902 27.650 28.483 1.00 0.00 C ATOM 271 O TYR A 21 19.835 27.867 29.695 1.00 0.00 O ATOM 272 CB TYR A 21 17.869 28.158 26.971 1.00 0.00 C ATOM 273 CG TYR A 21 16.675 28.454 27.870 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.535 27.859 29.145 1.00 0.00 C ATOM 275 CD2 TYR A 21 15.678 29.339 27.412 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.419 28.163 29.953 1.00 0.00 C ATOM 277 CE2 TYR A 21 14.570 29.653 28.221 1.00 0.00 C ATOM 278 CZ TYR A 21 14.435 29.065 29.495 1.00 0.00 C ATOM 279 OH TYR A 21 13.356 29.368 30.263 1.00 0.00 O ATOM 0 H TYR A 21 19.800 28.506 25.459 1.00 0.00 H new ATOM 0 HA TYR A 21 19.078 29.551 28.027 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.690 28.624 26.002 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.912 27.082 26.804 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.285 27.169 29.502 1.00 0.00 H new ATOM 0 HD2 TYR A 21 15.765 29.781 26.430 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.317 27.704 30.925 1.00 0.00 H new ATOM 0 HE2 TYR A 21 13.822 30.346 27.865 1.00 0.00 H new ATOM 0 HH TYR A 21 12.785 30.006 29.787 1.00 0.00 H new ATOM 289 N CYS A 22 20.650 26.659 27.993 1.00 0.00 N ATOM 290 CA CYS A 22 21.378 25.713 28.833 1.00 0.00 C ATOM 291 C CYS A 22 22.683 26.316 29.388 1.00 0.00 C ATOM 292 O CYS A 22 22.993 26.102 30.561 1.00 0.00 O ATOM 293 CB CYS A 22 21.568 24.425 28.030 1.00 0.00 C ATOM 294 SG CYS A 22 22.495 23.100 28.838 1.00 0.00 S ATOM 0 H CYS A 22 20.767 26.491 26.994 1.00 0.00 H new ATOM 0 HA CYS A 22 20.806 25.474 29.730 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.583 24.040 27.765 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.074 24.676 27.098 1.00 0.00 H new ATOM 299 N LEU A 23 23.384 27.168 28.623 1.00 0.00 N ATOM 300 CA LEU A 23 24.562 27.901 29.123 1.00 0.00 C ATOM 301 C LEU A 23 24.219 28.788 30.331 1.00 0.00 C ATOM 302 O LEU A 23 24.990 28.843 31.291 1.00 0.00 O ATOM 303 CB LEU A 23 25.181 28.783 28.020 1.00 0.00 C ATOM 304 CG LEU A 23 25.750 28.049 26.793 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.346 29.068 25.824 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.841 27.043 27.159 1.00 0.00 C ATOM 0 H LEU A 23 23.155 27.368 27.649 1.00 0.00 H new ATOM 0 HA LEU A 23 25.282 27.144 29.435 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.420 29.483 27.676 1.00 0.00 H new ATOM 0 HB3 LEU A 23 25.981 29.375 28.465 1.00 0.00 H new ATOM 0 HG LEU A 23 24.923 27.502 26.340 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.750 28.550 24.954 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.570 29.763 25.504 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.144 29.619 26.321 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.205 26.556 26.254 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.665 27.562 27.648 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.432 26.293 27.836 1.00 0.00 H new ATOM 318 N LYS A 24 23.055 29.452 30.303 1.00 0.00 N ATOM 319 CA LYS A 24 22.639 30.411 31.344 1.00 0.00 C ATOM 320 C LYS A 24 21.779 29.803 32.457 1.00 0.00 C ATOM 321 O LYS A 24 21.807 30.324 33.570 1.00 0.00 O ATOM 322 CB LYS A 24 21.896 31.590 30.693 1.00 0.00 C ATOM 323 CG LYS A 24 22.745 32.340 29.650 1.00 0.00 C ATOM 324 CD LYS A 24 22.064 33.593 29.078 1.00 0.00 C ATOM 325 CE LYS A 24 20.559 33.478 28.787 1.00 0.00 C ATOM 326 NZ LYS A 24 20.256 32.429 27.794 1.00 0.00 N ATOM 0 H LYS A 24 22.370 29.341 29.555 1.00 0.00 H new ATOM 0 HA LYS A 24 23.556 30.748 31.828 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.989 31.220 30.215 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.585 32.289 31.470 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.692 32.629 30.106 1.00 0.00 H new ATOM 0 HG3 LYS A 24 22.981 31.660 28.831 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.215 34.414 29.779 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.571 33.866 28.153 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.028 33.261 29.714 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.188 34.436 28.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.227 32.285 27.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.611 32.721 26.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.716 31.540 28.076 1.00 0.00 H new ATOM 340 N ASN A 25 20.979 28.776 32.157 1.00 0.00 N ATOM 341 CA ASN A 25 19.879 28.300 33.014 1.00 0.00 C ATOM 342 C ASN A 25 19.747 26.754 33.081 1.00 0.00 C ATOM 343 O ASN A 25 18.806 26.225 33.672 1.00 0.00 O ATOM 344 CB ASN A 25 18.590 28.981 32.497 1.00 0.00 C ATOM 345 CG ASN A 25 17.574 29.218 33.602 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.568 28.535 33.723 1.00 0.00 O ATOM 347 ND2 ASN A 25 17.773 30.238 34.411 1.00 0.00 N ATOM 0 H ASN A 25 21.076 28.239 31.295 1.00 0.00 H new ATOM 0 HA ASN A 25 20.083 28.575 34.049 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.847 29.934 32.034 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.141 28.360 31.722 1.00 0.00 H new ATOM 0 HD21 ASN A 25 17.089 30.455 35.135 1.00 0.00 H new ATOM 0 HD22 ASN A 25 18.612 30.810 34.313 1.00 0.00 H new ATOM 354 N CYS A 26 20.665 26.019 32.442 1.00 0.00 N ATOM 355 CA CYS A 26 20.764 24.549 32.372 1.00 0.00 C ATOM 356 C CYS A 26 19.488 23.771 31.956 1.00 0.00 C ATOM 357 O CYS A 26 19.394 22.562 32.170 1.00 0.00 O ATOM 358 CB CYS A 26 21.490 24.017 33.616 1.00 0.00 C ATOM 359 SG CYS A 26 22.293 22.401 33.401 1.00 0.00 S ATOM 0 H CYS A 26 21.417 26.467 31.919 1.00 0.00 H new ATOM 0 HA CYS A 26 21.380 24.329 31.500 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.244 24.744 33.917 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.773 23.944 34.434 1.00 0.00 H new ATOM 364 N ARG A 27 18.519 24.446 31.319 1.00 0.00 N ATOM 365 CA ARG A 27 17.413 23.837 30.547 1.00 0.00 C ATOM 366 C ARG A 27 17.605 24.147 29.068 1.00 0.00 C ATOM 367 O ARG A 27 18.360 25.056 28.741 1.00 0.00 O ATOM 368 CB ARG A 27 16.031 24.374 30.969 1.00 0.00 C ATOM 369 CG ARG A 27 15.775 24.597 32.461 1.00 0.00 C ATOM 370 CD ARG A 27 16.161 23.392 33.325 1.00 0.00 C ATOM 371 NE ARG A 27 15.589 23.476 34.677 1.00 0.00 N ATOM 372 CZ ARG A 27 15.873 24.352 35.621 1.00 0.00 C ATOM 373 NH1 ARG A 27 16.757 25.302 35.510 1.00 0.00 N ATOM 374 NH2 ARG A 27 15.222 24.274 36.735 1.00 0.00 N ATOM 0 H ARG A 27 18.478 25.465 31.324 1.00 0.00 H new ATOM 0 HA ARG A 27 17.439 22.765 30.742 1.00 0.00 H new ATOM 0 HB2 ARG A 27 15.870 25.322 30.457 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.276 23.680 30.600 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.337 25.470 32.793 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.719 24.822 32.613 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.819 22.476 32.843 1.00 0.00 H new ATOM 0 HD3 ARG A 27 17.247 23.329 33.394 1.00 0.00 H new ATOM 0 HE ARG A 27 14.889 22.773 34.913 1.00 0.00 H new ATOM 0 HH11 ARG A 27 17.287 25.407 34.645 1.00 0.00 H new ATOM 0 HH12 ARG A 27 16.919 25.941 36.288 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.514 23.551 36.862 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.416 24.936 37.487 1.00 0.00 H new ATOM 388 N CYS A 28 16.857 23.503 28.183 1.00 0.00 N ATOM 389 CA CYS A 28 16.716 23.989 26.807 1.00 0.00 C ATOM 390 C CYS A 28 15.404 24.770 26.627 1.00 0.00 C ATOM 391 O CYS A 28 14.488 24.690 27.450 1.00 0.00 O ATOM 392 CB CYS A 28 16.943 22.836 25.827 1.00 0.00 C ATOM 393 SG CYS A 28 18.638 22.204 25.967 1.00 0.00 S ATOM 0 H CYS A 28 16.339 22.648 28.386 1.00 0.00 H new ATOM 0 HA CYS A 28 17.489 24.722 26.577 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.232 22.035 26.029 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.759 23.176 24.808 1.00 0.00 H new ATOM 398 N ILE A 29 15.328 25.584 25.571 1.00 0.00 N ATOM 399 CA ILE A 29 14.144 26.407 25.298 1.00 0.00 C ATOM 400 C ILE A 29 12.950 25.534 24.870 1.00 0.00 C ATOM 401 O ILE A 29 13.070 24.686 23.979 1.00 0.00 O ATOM 402 CB ILE A 29 14.473 27.564 24.331 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.382 28.653 24.416 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.685 27.097 22.879 1.00 0.00 C ATOM 405 CD1 ILE A 29 13.807 29.977 23.773 1.00 0.00 C ATOM 0 H ILE A 29 16.077 25.692 24.887 1.00 0.00 H new ATOM 0 HA ILE A 29 13.830 26.893 26.222 1.00 0.00 H new ATOM 0 HB ILE A 29 15.426 27.987 24.649 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.477 28.292 23.927 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.131 28.827 25.462 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.913 27.957 22.250 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.514 26.390 22.841 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.778 26.612 22.517 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.998 30.702 23.865 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.695 30.358 24.278 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.031 29.814 22.719 1.00 0.00 H new ATOM 417 N ARG A 30 11.816 25.754 25.542 1.00 0.00 N ATOM 418 CA ARG A 30 10.520 25.077 25.371 1.00 0.00 C ATOM 419 C ARG A 30 9.402 26.110 25.410 1.00 0.00 C ATOM 420 O ARG A 30 9.219 26.753 26.469 1.00 0.00 O ATOM 421 CB ARG A 30 10.299 24.004 26.463 1.00 0.00 C ATOM 422 CG ARG A 30 11.367 22.900 26.539 1.00 0.00 C ATOM 423 CD ARG A 30 10.972 21.789 27.531 1.00 0.00 C ATOM 424 NE ARG A 30 10.845 22.275 28.921 1.00 0.00 N ATOM 425 CZ ARG A 30 9.917 21.961 29.806 1.00 0.00 C ATOM 426 NH1 ARG A 30 8.952 21.133 29.552 1.00 0.00 N ATOM 427 NH2 ARG A 30 9.958 22.486 30.993 1.00 0.00 N ATOM 428 OXT ARG A 30 8.741 26.327 24.367 1.00 0.00 O ATOM 0 H ARG A 30 11.773 26.462 26.275 1.00 0.00 H new ATOM 0 HA ARG A 30 10.516 24.571 24.406 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.248 24.502 27.431 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.329 23.535 26.295 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.514 22.468 25.549 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.319 23.336 26.841 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.025 21.349 27.218 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.719 20.996 27.496 1.00 0.00 H new ATOM 0 HE ARG A 30 11.560 22.932 29.234 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.886 20.692 28.634 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.259 20.922 30.270 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.704 23.137 31.237 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.244 22.247 31.681 1.00 0.00 H new TER 442 ARG A 30