USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 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+ 142:sc= 0.0834 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= -0.215 (180deg=-0.215) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.14) USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0393) USER MOD Single : A 18 SER OG : rot -139:sc= 1.32 USER MOD Single : A 19 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.33) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 149:sc= 1.08 (180deg=0.174) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 34.397 19.494 30.441 1.00 0.00 N ATOM 2 CA GLY A 1 34.378 20.041 31.806 1.00 0.00 C ATOM 3 C GLY A 1 33.032 19.785 32.452 1.00 0.00 C ATOM 4 O GLY A 1 32.034 19.617 31.752 1.00 0.00 O ATOM 0 H1 GLY A 1 34.926 20.136 29.817 1.00 0.00 H new ATOM 0 H2 GLY A 1 34.856 18.561 30.447 1.00 0.00 H new ATOM 0 H3 GLY A 1 33.422 19.398 30.092 1.00 0.00 H new ATOM 0 HA2 GLY A 1 35.168 19.583 32.401 1.00 0.00 H new ATOM 0 HA3 GLY A 1 34.579 21.112 31.780 1.00 0.00 H new ATOM 10 N SER A 2 32.990 19.718 33.780 1.00 0.00 N ATOM 11 CA SER A 2 31.802 19.342 34.555 1.00 0.00 C ATOM 12 C SER A 2 30.688 20.396 34.508 1.00 0.00 C ATOM 13 O SER A 2 30.941 21.600 34.406 1.00 0.00 O ATOM 14 CB SER A 2 32.206 19.039 36.003 1.00 0.00 C ATOM 15 OG SER A 2 31.162 18.376 36.690 1.00 0.00 O ATOM 0 H SER A 2 33.799 19.928 34.365 1.00 0.00 H new ATOM 0 HA SER A 2 31.386 18.447 34.092 1.00 0.00 H new ATOM 0 HB2 SER A 2 33.103 18.420 36.013 1.00 0.00 H new ATOM 0 HB3 SER A 2 32.453 19.967 36.518 1.00 0.00 H new ATOM 0 HG SER A 2 31.442 18.191 37.611 1.00 0.00 H new ATOM 21 N GLY A 3 29.442 19.930 34.587 1.00 0.00 N ATOM 22 CA GLY A 3 28.238 20.762 34.546 1.00 0.00 C ATOM 23 C GLY A 3 27.755 21.080 33.131 1.00 0.00 C ATOM 24 O GLY A 3 28.185 20.475 32.143 1.00 0.00 O ATOM 0 H GLY A 3 29.236 18.936 34.684 1.00 0.00 H new ATOM 0 HA2 GLY A 3 27.439 20.255 35.087 1.00 0.00 H new ATOM 0 HA3 GLY A 3 28.436 21.697 35.071 1.00 0.00 H new ATOM 28 N CYS A 4 26.836 22.041 33.038 1.00 0.00 N ATOM 29 CA CYS A 4 26.157 22.473 31.814 1.00 0.00 C ATOM 30 C CYS A 4 27.053 23.379 30.948 1.00 0.00 C ATOM 31 O CYS A 4 26.708 24.520 30.631 1.00 0.00 O ATOM 32 CB CYS A 4 24.799 23.087 32.202 1.00 0.00 C ATOM 33 SG CYS A 4 23.783 21.945 33.190 1.00 0.00 S ATOM 0 H CYS A 4 26.528 22.567 33.856 1.00 0.00 H new ATOM 0 HA CYS A 4 25.956 21.620 31.166 1.00 0.00 H new ATOM 0 HB2 CYS A 4 24.965 24.004 32.767 1.00 0.00 H new ATOM 0 HB3 CYS A 4 24.256 23.364 31.298 1.00 0.00 H new ATOM 38 N MET A 5 28.237 22.874 30.586 1.00 0.00 N ATOM 39 CA MET A 5 29.142 23.479 29.606 1.00 0.00 C ATOM 40 C MET A 5 28.582 23.347 28.172 1.00 0.00 C ATOM 41 O MET A 5 27.726 22.487 27.926 1.00 0.00 O ATOM 42 CB MET A 5 30.539 22.842 29.720 1.00 0.00 C ATOM 43 CG MET A 5 31.262 23.235 31.014 1.00 0.00 C ATOM 44 SD MET A 5 33.051 22.948 30.935 1.00 0.00 S ATOM 45 CE MET A 5 33.534 23.450 32.606 1.00 0.00 C ATOM 0 H MET A 5 28.602 22.007 30.979 1.00 0.00 H new ATOM 0 HA MET A 5 29.227 24.544 29.822 1.00 0.00 H new ATOM 0 HB2 MET A 5 30.444 21.757 29.676 1.00 0.00 H new ATOM 0 HB3 MET A 5 31.143 23.144 28.864 1.00 0.00 H new ATOM 0 HG2 MET A 5 31.077 24.289 31.223 1.00 0.00 H new ATOM 0 HG3 MET A 5 30.844 22.667 31.845 1.00 0.00 H new ATOM 0 HE1 MET A 5 34.611 23.334 32.724 1.00 0.00 H new ATOM 0 HE2 MET A 5 33.262 24.493 32.765 1.00 0.00 H new ATOM 0 HE3 MET A 5 33.020 22.825 33.336 1.00 0.00 H new ATOM 55 N PRO A 6 29.050 24.155 27.198 1.00 0.00 N ATOM 56 CA PRO A 6 28.432 24.204 25.875 1.00 0.00 C ATOM 57 C PRO A 6 28.400 22.875 25.114 1.00 0.00 C ATOM 58 O PRO A 6 27.410 22.608 24.441 1.00 0.00 O ATOM 59 CB PRO A 6 29.170 25.300 25.100 1.00 0.00 C ATOM 60 CG PRO A 6 29.861 26.159 26.158 1.00 0.00 C ATOM 61 CD PRO A 6 30.052 25.206 27.338 1.00 0.00 C ATOM 0 HA PRO A 6 27.371 24.427 25.992 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.895 24.870 24.409 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.476 25.894 24.505 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.815 26.546 25.798 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.252 27.020 26.434 1.00 0.00 H new ATOM 0 HD2 PRO A 6 31.057 24.784 27.336 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.930 25.733 28.284 1.00 0.00 H new ATOM 69 N GLU A 7 29.404 22.002 25.250 1.00 0.00 N ATOM 70 CA GLU A 7 29.387 20.677 24.605 1.00 0.00 C ATOM 71 C GLU A 7 28.252 19.778 25.116 1.00 0.00 C ATOM 72 O GLU A 7 27.583 19.116 24.320 1.00 0.00 O ATOM 73 CB GLU A 7 30.749 20.007 24.818 1.00 0.00 C ATOM 74 CG GLU A 7 30.848 18.626 24.162 1.00 0.00 C ATOM 75 CD GLU A 7 32.259 18.059 24.301 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.197 18.616 23.681 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.449 17.049 25.026 1.00 0.00 O ATOM 0 H GLU A 7 30.242 22.186 25.801 1.00 0.00 H new ATOM 0 HA GLU A 7 29.199 20.822 23.541 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.531 20.651 24.415 1.00 0.00 H new ATOM 0 HB3 GLU A 7 30.936 19.909 25.887 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.131 17.947 24.624 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.583 18.700 23.107 1.00 0.00 H new ATOM 84 N TYR A 8 27.999 19.790 26.430 1.00 0.00 N ATOM 85 CA TYR A 8 26.906 19.048 27.059 1.00 0.00 C ATOM 86 C TYR A 8 25.551 19.561 26.557 1.00 0.00 C ATOM 87 O TYR A 8 24.705 18.772 26.119 1.00 0.00 O ATOM 88 CB TYR A 8 27.038 19.187 28.583 1.00 0.00 C ATOM 89 CG TYR A 8 25.948 18.516 29.397 1.00 0.00 C ATOM 90 CD1 TYR A 8 26.045 17.145 29.700 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.860 19.271 29.885 1.00 0.00 C ATOM 92 CE1 TYR A 8 25.055 16.527 30.488 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.881 18.659 30.693 1.00 0.00 C ATOM 94 CZ TYR A 8 23.977 17.282 30.990 1.00 0.00 C ATOM 95 OH TYR A 8 23.052 16.673 31.775 1.00 0.00 O ATOM 0 H TYR A 8 28.558 20.325 27.095 1.00 0.00 H new ATOM 0 HA TYR A 8 26.963 17.993 26.793 1.00 0.00 H new ATOM 0 HB2 TYR A 8 28.000 18.774 28.886 1.00 0.00 H new ATOM 0 HB3 TYR A 8 27.054 20.248 28.834 1.00 0.00 H new ATOM 0 HD1 TYR A 8 26.878 16.567 29.328 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.778 20.319 29.639 1.00 0.00 H new ATOM 0 HE1 TYR A 8 25.122 15.472 30.708 1.00 0.00 H new ATOM 0 HE2 TYR A 8 23.060 19.241 31.084 1.00 0.00 H new ATOM 0 HH TYR A 8 22.371 17.325 32.044 1.00 0.00 H new ATOM 105 N CYS A 9 25.380 20.887 26.536 1.00 0.00 N ATOM 106 CA CYS A 9 24.157 21.546 26.083 1.00 0.00 C ATOM 107 C CYS A 9 23.896 21.372 24.580 1.00 0.00 C ATOM 108 O CYS A 9 22.757 21.142 24.176 1.00 0.00 O ATOM 109 CB CYS A 9 24.247 23.022 26.464 1.00 0.00 C ATOM 110 SG CYS A 9 24.192 23.306 28.248 1.00 0.00 S ATOM 0 H CYS A 9 26.102 21.541 26.839 1.00 0.00 H new ATOM 0 HA CYS A 9 23.306 21.074 26.575 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.173 23.437 26.066 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.427 23.562 25.992 1.00 0.00 H new ATOM 115 N ALA A 10 24.939 21.407 23.749 1.00 0.00 N ATOM 116 CA ALA A 10 24.841 21.190 22.308 1.00 0.00 C ATOM 117 C ALA A 10 24.731 19.705 21.906 1.00 0.00 C ATOM 118 O ALA A 10 24.458 19.406 20.743 1.00 0.00 O ATOM 119 CB ALA A 10 25.999 21.932 21.636 1.00 0.00 C ATOM 0 H ALA A 10 25.891 21.590 24.066 1.00 0.00 H new ATOM 0 HA ALA A 10 23.898 21.603 21.948 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.948 21.785 20.557 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.929 22.996 21.861 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.946 21.544 22.011 1.00 0.00 H new ATOM 125 N GLY A 11 24.881 18.779 22.862 1.00 0.00 N ATOM 126 CA GLY A 11 24.406 17.399 22.737 1.00 0.00 C ATOM 127 C GLY A 11 22.900 17.271 22.999 1.00 0.00 C ATOM 128 O GLY A 11 22.193 16.635 22.216 1.00 0.00 O ATOM 0 H GLY A 11 25.340 18.971 23.752 1.00 0.00 H new ATOM 0 HA2 GLY A 11 24.630 17.030 21.736 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.949 16.766 23.439 1.00 0.00 H new ATOM 132 N GLN A 12 22.380 17.925 24.049 1.00 0.00 N ATOM 133 CA GLN A 12 20.964 17.828 24.449 1.00 0.00 C ATOM 134 C GLN A 12 19.994 18.677 23.604 1.00 0.00 C ATOM 135 O GLN A 12 18.857 18.250 23.381 1.00 0.00 O ATOM 136 CB GLN A 12 20.806 18.186 25.944 1.00 0.00 C ATOM 137 CG GLN A 12 21.511 17.225 26.918 1.00 0.00 C ATOM 138 CD GLN A 12 21.151 15.764 26.657 1.00 0.00 C ATOM 139 OE1 GLN A 12 19.995 15.357 26.729 1.00 0.00 O ATOM 140 NE2 GLN A 12 22.105 14.948 26.264 1.00 0.00 N ATOM 0 H GLN A 12 22.931 18.539 24.649 1.00 0.00 H new ATOM 0 HA GLN A 12 20.684 16.790 24.268 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.194 19.192 26.105 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.744 18.211 26.186 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.590 17.351 26.832 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.240 17.486 27.941 1.00 0.00 H new ATOM 0 HE21 GLN A 12 23.067 15.281 26.202 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.882 13.983 26.021 1.00 0.00 H new ATOM 149 N CYS A 13 20.416 19.850 23.127 1.00 0.00 N ATOM 150 CA CYS A 13 19.577 20.814 22.403 1.00 0.00 C ATOM 151 C CYS A 13 20.004 20.990 20.932 1.00 0.00 C ATOM 152 O CYS A 13 21.160 20.746 20.568 1.00 0.00 O ATOM 153 CB CYS A 13 19.612 22.168 23.131 1.00 0.00 C ATOM 154 SG CYS A 13 19.254 22.162 24.909 1.00 0.00 S ATOM 0 H CYS A 13 21.379 20.167 23.236 1.00 0.00 H new ATOM 0 HA CYS A 13 18.561 20.419 22.389 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.601 22.604 22.987 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.897 22.832 22.645 1.00 0.00 H new ATOM 159 N ARG A 14 19.084 21.472 20.087 1.00 0.00 N ATOM 160 CA ARG A 14 19.344 21.905 18.699 1.00 0.00 C ATOM 161 C ARG A 14 18.983 23.382 18.521 1.00 0.00 C ATOM 162 O ARG A 14 18.091 23.880 19.209 1.00 0.00 O ATOM 163 CB ARG A 14 18.586 21.017 17.690 1.00 0.00 C ATOM 164 CG ARG A 14 18.910 19.514 17.772 1.00 0.00 C ATOM 165 CD ARG A 14 20.366 19.183 17.408 1.00 0.00 C ATOM 166 NE ARG A 14 20.655 17.749 17.616 1.00 0.00 N ATOM 167 CZ ARG A 14 21.120 17.188 18.717 1.00 0.00 C ATOM 168 NH1 ARG A 14 21.438 17.870 19.782 1.00 0.00 N ATOM 169 NH2 ARG A 14 21.267 15.897 18.786 1.00 0.00 N ATOM 0 H ARG A 14 18.105 21.577 20.355 1.00 0.00 H new ATOM 0 HA ARG A 14 20.409 21.791 18.499 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.515 21.151 17.844 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.809 21.367 16.682 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.707 19.161 18.783 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.243 18.969 17.104 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.553 19.447 16.367 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.042 19.785 18.016 1.00 0.00 H new ATOM 0 HE ARG A 14 20.477 17.128 16.827 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.331 18.884 19.789 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.793 17.389 20.608 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.023 15.312 17.987 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.627 15.470 19.639 1.00 0.00 H new ATOM 183 N GLY A 15 19.709 24.088 17.658 1.00 0.00 N ATOM 184 CA GLY A 15 19.684 25.554 17.539 1.00 0.00 C ATOM 185 C GLY A 15 20.860 26.201 18.279 1.00 0.00 C ATOM 186 O GLY A 15 21.890 25.553 18.481 1.00 0.00 O ATOM 0 H GLY A 15 20.352 23.648 17.000 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.717 25.835 16.486 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.746 25.936 17.941 1.00 0.00 H new ATOM 190 N LYS A 16 20.735 27.471 18.689 1.00 0.00 N ATOM 191 CA LYS A 16 21.780 28.222 19.405 1.00 0.00 C ATOM 192 C LYS A 16 21.259 28.886 20.681 1.00 0.00 C ATOM 193 O LYS A 16 21.905 28.767 21.718 1.00 0.00 O ATOM 194 CB LYS A 16 22.423 29.224 18.432 1.00 0.00 C ATOM 195 CG LYS A 16 23.650 29.909 19.053 1.00 0.00 C ATOM 196 CD LYS A 16 24.418 30.758 18.026 1.00 0.00 C ATOM 197 CE LYS A 16 25.530 31.591 18.681 1.00 0.00 C ATOM 198 NZ LYS A 16 26.509 30.746 19.402 1.00 0.00 N ATOM 0 H LYS A 16 19.888 28.017 18.530 1.00 0.00 H new ATOM 0 HA LYS A 16 22.544 27.526 19.750 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.718 28.707 17.519 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.689 29.978 18.148 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.331 30.542 19.881 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.316 29.153 19.468 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.853 30.105 17.269 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.723 31.422 17.513 1.00 0.00 H new ATOM 0 HE2 LYS A 16 26.046 32.171 17.916 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.086 32.304 19.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.286 31.340 19.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.039 30.277 20.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.890 30.027 18.755 1.00 0.00 H new ATOM 212 N VAL A 17 20.074 29.503 20.660 1.00 0.00 N ATOM 213 CA VAL A 17 19.458 30.063 21.879 1.00 0.00 C ATOM 214 C VAL A 17 19.116 28.955 22.876 1.00 0.00 C ATOM 215 O VAL A 17 19.315 29.124 24.072 1.00 0.00 O ATOM 216 CB VAL A 17 18.211 30.911 21.562 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.662 31.595 22.817 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.526 32.026 20.564 1.00 0.00 C ATOM 0 H VAL A 17 19.517 29.630 19.815 1.00 0.00 H new ATOM 0 HA VAL A 17 20.195 30.726 22.333 1.00 0.00 H new ATOM 0 HB VAL A 17 17.481 30.216 21.148 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.783 32.184 22.555 1.00 0.00 H new ATOM 0 HG12 VAL A 17 17.386 30.839 23.552 1.00 0.00 H new ATOM 0 HG13 VAL A 17 18.425 32.249 23.238 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.622 32.602 20.365 1.00 0.00 H new ATOM 0 HG22 VAL A 17 19.290 32.682 20.981 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.890 31.590 19.634 1.00 0.00 H new ATOM 228 N SER A 18 18.681 27.786 22.401 1.00 0.00 N ATOM 229 CA SER A 18 18.462 26.593 23.227 1.00 0.00 C ATOM 230 C SER A 18 19.738 26.135 23.947 1.00 0.00 C ATOM 231 O SER A 18 19.702 25.863 25.148 1.00 0.00 O ATOM 232 CB SER A 18 17.914 25.477 22.333 1.00 0.00 C ATOM 233 OG SER A 18 18.878 25.134 21.359 1.00 0.00 O ATOM 0 H SER A 18 18.467 27.638 21.415 1.00 0.00 H new ATOM 0 HA SER A 18 17.744 26.840 24.009 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.665 24.604 22.936 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.994 25.804 21.849 1.00 0.00 H new ATOM 0 HG SER A 18 18.434 24.986 20.498 1.00 0.00 H new ATOM 239 N GLN A 19 20.873 26.132 23.239 1.00 0.00 N ATOM 240 CA GLN A 19 22.191 25.811 23.772 1.00 0.00 C ATOM 241 C GLN A 19 22.644 26.868 24.801 1.00 0.00 C ATOM 242 O GLN A 19 23.040 26.500 25.905 1.00 0.00 O ATOM 243 CB GLN A 19 23.166 25.628 22.604 1.00 0.00 C ATOM 244 CG GLN A 19 22.656 24.479 21.713 1.00 0.00 C ATOM 245 CD GLN A 19 23.575 24.115 20.578 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.572 24.758 20.274 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.257 23.034 19.913 1.00 0.00 N ATOM 0 H GLN A 19 20.894 26.362 22.245 1.00 0.00 H new ATOM 0 HA GLN A 19 22.161 24.871 24.323 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.242 26.549 22.027 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.165 25.403 22.977 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.499 23.597 22.334 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.685 24.757 21.303 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.425 22.503 20.171 1.00 0.00 H new ATOM 0 HE22 GLN A 19 23.841 22.723 19.137 1.00 0.00 H new ATOM 256 N ASP A 20 22.484 28.166 24.497 1.00 0.00 N ATOM 257 CA ASP A 20 22.777 29.291 25.414 1.00 0.00 C ATOM 258 C ASP A 20 21.880 29.315 26.673 1.00 0.00 C ATOM 259 O ASP A 20 22.326 29.673 27.766 1.00 0.00 O ATOM 260 CB ASP A 20 22.641 30.610 24.634 1.00 0.00 C ATOM 261 CG ASP A 20 22.858 31.850 25.507 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.984 32.052 26.025 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.918 32.670 25.637 1.00 0.00 O ATOM 0 H ASP A 20 22.140 28.475 23.588 1.00 0.00 H new ATOM 0 HA ASP A 20 23.795 29.158 25.781 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.362 30.618 23.817 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.649 30.659 24.184 1.00 0.00 H new ATOM 268 N TYR A 21 20.624 28.885 26.560 1.00 0.00 N ATOM 269 CA TYR A 21 19.693 28.768 27.686 1.00 0.00 C ATOM 270 C TYR A 21 20.143 27.657 28.642 1.00 0.00 C ATOM 271 O TYR A 21 20.161 27.841 29.861 1.00 0.00 O ATOM 272 CB TYR A 21 18.268 28.550 27.160 1.00 0.00 C ATOM 273 CG TYR A 21 17.184 28.933 28.148 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.714 30.262 28.173 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.642 27.980 29.029 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.696 30.634 29.066 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.643 28.359 29.951 1.00 0.00 C ATOM 278 CZ TYR A 21 15.156 29.684 29.960 1.00 0.00 C ATOM 279 OH TYR A 21 14.173 30.075 30.817 1.00 0.00 O ATOM 0 H TYR A 21 20.216 28.603 25.669 1.00 0.00 H new ATOM 0 HA TYR A 21 19.693 29.695 28.260 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.135 29.130 26.247 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.147 27.501 26.891 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.138 30.996 27.504 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.990 26.958 29.000 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.326 31.648 29.069 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.251 27.635 30.650 1.00 0.00 H new ATOM 0 HH TYR A 21 13.899 29.314 31.370 1.00 0.00 H new ATOM 289 N CYS A 22 20.645 26.551 28.089 1.00 0.00 N ATOM 290 CA CYS A 22 21.200 25.453 28.868 1.00 0.00 C ATOM 291 C CYS A 22 22.477 25.859 29.628 1.00 0.00 C ATOM 292 O CYS A 22 22.654 25.404 30.757 1.00 0.00 O ATOM 293 CB CYS A 22 21.402 24.260 27.933 1.00 0.00 C ATOM 294 SG CYS A 22 22.258 22.837 28.651 1.00 0.00 S ATOM 0 H CYS A 22 20.676 26.395 27.081 1.00 0.00 H new ATOM 0 HA CYS A 22 20.502 25.167 29.655 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.426 23.932 27.577 1.00 0.00 H new ATOM 0 HB3 CYS A 22 21.963 24.596 27.061 1.00 0.00 H new ATOM 299 N LEU A 23 23.297 26.786 29.105 1.00 0.00 N ATOM 300 CA LEU A 23 24.502 27.259 29.819 1.00 0.00 C ATOM 301 C LEU A 23 24.185 27.852 31.207 1.00 0.00 C ATOM 302 O LEU A 23 24.993 27.730 32.132 1.00 0.00 O ATOM 303 CB LEU A 23 25.261 28.320 28.997 1.00 0.00 C ATOM 304 CG LEU A 23 25.750 27.899 27.603 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.520 29.043 26.941 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.661 26.676 27.632 1.00 0.00 C ATOM 0 H LEU A 23 23.151 27.223 28.195 1.00 0.00 H new ATOM 0 HA LEU A 23 25.123 26.374 29.956 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.612 29.188 28.881 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.126 28.644 29.577 1.00 0.00 H new ATOM 0 HG LEU A 23 24.853 27.647 27.037 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.860 28.729 25.954 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.868 29.911 26.841 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.381 29.305 27.555 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.972 26.430 26.617 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.541 26.892 28.239 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.122 25.831 28.061 1.00 0.00 H new ATOM 318 N LYS A 24 23.003 28.473 31.339 1.00 0.00 N ATOM 319 CA LYS A 24 22.526 29.190 32.535 1.00 0.00 C ATOM 320 C LYS A 24 21.480 28.428 33.353 1.00 0.00 C ATOM 321 O LYS A 24 21.426 28.603 34.568 1.00 0.00 O ATOM 322 CB LYS A 24 21.919 30.527 32.091 1.00 0.00 C ATOM 323 CG LYS A 24 22.956 31.501 31.514 1.00 0.00 C ATOM 324 CD LYS A 24 22.295 32.805 31.043 1.00 0.00 C ATOM 325 CE LYS A 24 22.010 32.867 29.538 1.00 0.00 C ATOM 326 NZ LYS A 24 21.082 31.816 29.068 1.00 0.00 N ATOM 0 H LYS A 24 22.321 28.491 30.581 1.00 0.00 H new ATOM 0 HA LYS A 24 23.392 29.319 33.185 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.151 30.338 31.341 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.425 30.995 32.943 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.708 31.725 32.270 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.474 31.031 30.678 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.358 32.938 31.583 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.939 33.642 31.313 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.592 33.844 29.296 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.951 32.779 28.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.532 32.174 28.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.625 30.980 28.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.435 31.554 29.839 1.00 0.00 H new ATOM 340 N ASN A 25 20.630 27.638 32.698 1.00 0.00 N ATOM 341 CA ASN A 25 19.441 27.013 33.295 1.00 0.00 C ATOM 342 C ASN A 25 19.415 25.476 33.153 1.00 0.00 C ATOM 343 O ASN A 25 18.490 24.836 33.645 1.00 0.00 O ATOM 344 CB ASN A 25 18.199 27.684 32.667 1.00 0.00 C ATOM 345 CG ASN A 25 16.947 27.539 33.523 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.094 26.685 33.319 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.779 28.381 34.512 1.00 0.00 N ATOM 0 H ASN A 25 20.749 27.406 31.712 1.00 0.00 H new ATOM 0 HA ASN A 25 19.455 27.175 34.373 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.405 28.743 32.511 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.014 27.247 31.686 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.947 28.319 35.099 1.00 0.00 H new ATOM 0 HD22 ASN A 25 17.480 29.099 34.696 1.00 0.00 H new ATOM 354 N CYS A 26 20.392 24.868 32.467 1.00 0.00 N ATOM 355 CA CYS A 26 20.469 23.429 32.170 1.00 0.00 C ATOM 356 C CYS A 26 19.265 22.826 31.406 1.00 0.00 C ATOM 357 O CYS A 26 19.149 21.602 31.313 1.00 0.00 O ATOM 358 CB CYS A 26 20.834 22.652 33.445 1.00 0.00 C ATOM 359 SG CYS A 26 22.428 23.088 34.196 1.00 0.00 S ATOM 0 H CYS A 26 21.184 25.386 32.087 1.00 0.00 H new ATOM 0 HA CYS A 26 21.272 23.317 31.441 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.048 22.811 34.184 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.841 21.587 33.211 1.00 0.00 H new ATOM 364 N ARG A 27 18.388 23.659 30.825 1.00 0.00 N ATOM 365 CA ARG A 27 17.290 23.271 29.917 1.00 0.00 C ATOM 366 C ARG A 27 17.507 23.849 28.524 1.00 0.00 C ATOM 367 O ARG A 27 18.171 24.872 28.382 1.00 0.00 O ATOM 368 CB ARG A 27 15.929 23.779 30.419 1.00 0.00 C ATOM 369 CG ARG A 27 15.587 23.414 31.868 1.00 0.00 C ATOM 370 CD ARG A 27 14.097 23.632 32.167 1.00 0.00 C ATOM 371 NE ARG A 27 13.682 25.024 31.909 1.00 0.00 N ATOM 372 CZ ARG A 27 12.925 25.466 30.921 1.00 0.00 C ATOM 373 NH1 ARG A 27 12.447 24.728 29.968 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.602 26.716 30.839 1.00 0.00 N ATOM 0 H ARG A 27 18.424 24.667 30.980 1.00 0.00 H new ATOM 0 HA ARG A 27 17.289 22.181 29.886 1.00 0.00 H new ATOM 0 HB2 ARG A 27 15.906 24.864 30.320 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.149 23.383 29.768 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.847 22.372 32.053 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.188 24.018 32.548 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.501 22.956 31.554 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.895 23.380 33.208 1.00 0.00 H new ATOM 0 HE ARG A 27 14.018 25.725 32.569 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.649 23.728 29.947 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.869 25.147 29.240 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.933 27.375 31.543 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.017 27.042 30.070 1.00 0.00 H new ATOM 388 N CYS A 28 16.851 23.278 27.521 1.00 0.00 N ATOM 389 CA CYS A 28 16.624 23.968 26.257 1.00 0.00 C ATOM 390 C CYS A 28 15.520 25.030 26.437 1.00 0.00 C ATOM 391 O CYS A 28 14.673 24.921 27.325 1.00 0.00 O ATOM 392 CB CYS A 28 16.274 22.943 25.166 1.00 0.00 C ATOM 393 SG CYS A 28 17.343 21.474 25.071 1.00 0.00 S ATOM 0 H CYS A 28 16.465 22.335 27.559 1.00 0.00 H new ATOM 0 HA CYS A 28 17.529 24.487 25.942 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.248 22.610 25.325 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.299 23.448 24.200 1.00 0.00 H new ATOM 398 N ILE A 29 15.513 26.065 25.593 1.00 0.00 N ATOM 399 CA ILE A 29 14.549 27.171 25.708 1.00 0.00 C ATOM 400 C ILE A 29 13.121 26.731 25.328 1.00 0.00 C ATOM 401 O ILE A 29 12.834 26.398 24.171 1.00 0.00 O ATOM 402 CB ILE A 29 15.045 28.441 24.979 1.00 0.00 C ATOM 403 CG1 ILE A 29 14.184 29.647 25.412 1.00 0.00 C ATOM 404 CG2 ILE A 29 15.114 28.304 23.448 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.773 31.003 25.008 1.00 0.00 C ATOM 0 H ILE A 29 16.167 26.163 24.817 1.00 0.00 H new ATOM 0 HA ILE A 29 14.483 27.455 26.758 1.00 0.00 H new ATOM 0 HB ILE A 29 16.080 28.601 25.281 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.190 29.548 24.975 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.060 29.623 26.495 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.471 29.238 23.015 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.798 27.497 23.185 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.121 28.079 23.058 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.113 31.802 25.346 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.754 31.125 25.467 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.871 31.048 23.923 1.00 0.00 H new ATOM 417 N ARG A 30 12.247 26.686 26.342 1.00 0.00 N ATOM 418 CA ARG A 30 10.796 26.419 26.297 1.00 0.00 C ATOM 419 C ARG A 30 10.157 26.707 27.655 1.00 0.00 C ATOM 420 O ARG A 30 8.946 27.009 27.712 1.00 0.00 O ATOM 421 CB ARG A 30 10.501 24.974 25.843 1.00 0.00 C ATOM 422 CG ARG A 30 11.296 23.895 26.599 1.00 0.00 C ATOM 423 CD ARG A 30 10.955 22.484 26.112 1.00 0.00 C ATOM 424 NE ARG A 30 9.624 22.051 26.561 1.00 0.00 N ATOM 425 CZ ARG A 30 8.759 21.318 25.890 1.00 0.00 C ATOM 426 NH1 ARG A 30 8.878 21.044 24.624 1.00 0.00 N ATOM 427 NH2 ARG A 30 7.730 20.820 26.504 1.00 0.00 N ATOM 428 OXT ARG A 30 10.864 26.633 28.683 1.00 0.00 O ATOM 0 H ARG A 30 12.560 26.849 27.299 1.00 0.00 H new ATOM 0 HA ARG A 30 10.355 27.089 25.559 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.436 24.777 25.967 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.719 24.889 24.778 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.363 24.075 26.471 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.086 23.971 27.666 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.996 22.457 25.023 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.706 21.783 26.477 1.00 0.00 H new ATOM 0 HE ARG A 30 9.339 22.351 27.493 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.674 21.403 24.097 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.175 20.470 24.158 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.595 20.997 27.499 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.056 20.252 25.991 1.00 0.00 H new TER 442 ARG A 30