USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 2 GLN : amide:sc= 0.432 K(o=0.43,f=-5.8!) USER MOD Single : A 6 GLN : amide:sc= 1.83 K(o=1.8,f=-15!) USER MOD Single : A 10 LYS NZ :NH3+ 146:sc= 2.45 (180deg=0.227) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 15 ASN : amide:sc= 1.08 K(o=1.1,f=-0.19) USER MOD Single : A 19 SER OG : rot 180:sc= 1.53 USER MOD Single : A 20 GLN : amide:sc= 1.57! C(o=1.6!,f=-5.5!) USER MOD Single : A 26 SER OG : rot 72:sc= 0.421 USER MOD Single : A 27 THR OG1 : rot 119:sc= 1.14 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 79:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.987 2.341 2.589 1.00 0.00 N ATOM 19 CA GLN A 2 4.914 1.484 1.846 1.00 0.00 C ATOM 20 C GLN A 2 4.549 1.410 0.364 1.00 0.00 C ATOM 21 O GLN A 2 5.370 1.704 -0.505 1.00 0.00 O ATOM 22 CB GLN A 2 4.882 0.069 2.448 1.00 0.00 C ATOM 23 CG GLN A 2 5.548 0.031 3.828 1.00 0.00 C ATOM 24 CD GLN A 2 5.179 -1.209 4.641 1.00 0.00 C ATOM 25 OE1 GLN A 2 4.090 -1.762 4.544 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.055 -1.629 5.531 1.00 0.00 N ATOM 0 HA GLN A 2 5.913 1.913 1.926 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.849 -0.269 2.532 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.391 -0.624 1.778 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.630 0.067 3.703 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.262 0.922 4.387 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.961 -1.168 5.611 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.827 -2.415 6.140 1.00 0.00 H new ATOM 35 N CYS A 3 3.318 0.990 0.087 1.00 0.00 N ATOM 36 CA CYS A 3 2.882 0.476 -1.206 1.00 0.00 C ATOM 37 C CYS A 3 1.584 1.144 -1.678 1.00 0.00 C ATOM 38 O CYS A 3 0.955 1.906 -0.945 1.00 0.00 O ATOM 39 CB CYS A 3 2.683 -1.035 -1.040 1.00 0.00 C ATOM 40 SG CYS A 3 1.345 -1.455 0.114 1.00 0.00 S ATOM 0 H CYS A 3 2.571 0.999 0.782 1.00 0.00 H new ATOM 0 HA CYS A 3 3.631 0.695 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.467 -1.476 -2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.613 -1.481 -0.687 1.00 0.00 H new ATOM 45 N GLY A 4 1.154 0.829 -2.897 1.00 0.00 N ATOM 46 CA GLY A 4 -0.134 1.274 -3.405 1.00 0.00 C ATOM 47 C GLY A 4 -0.211 2.782 -3.653 1.00 0.00 C ATOM 48 O GLY A 4 0.771 3.517 -3.531 1.00 0.00 O ATOM 0 H GLY A 4 1.688 0.261 -3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.347 0.750 -4.337 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.912 0.991 -2.695 1.00 0.00 H new ATOM 52 N ARG A 5 -1.401 3.227 -4.070 1.00 0.00 N ATOM 53 CA ARG A 5 -1.711 4.558 -4.605 1.00 0.00 C ATOM 54 C ARG A 5 -0.925 5.681 -3.919 1.00 0.00 C ATOM 55 O ARG A 5 -0.013 6.262 -4.505 1.00 0.00 O ATOM 56 CB ARG A 5 -3.236 4.811 -4.554 1.00 0.00 C ATOM 57 CG ARG A 5 -4.105 3.604 -4.967 1.00 0.00 C ATOM 58 CD ARG A 5 -4.782 2.880 -3.785 1.00 0.00 C ATOM 59 NE ARG A 5 -3.875 2.652 -2.647 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.672 1.555 -1.933 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.253 0.405 -2.165 1.00 0.00 N ATOM 62 NH2 ARG A 5 -2.831 1.602 -0.938 1.00 0.00 N ATOM 0 H ARG A 5 -2.227 2.629 -4.041 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.388 4.571 -5.646 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.508 5.107 -3.541 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.473 5.652 -5.206 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.875 3.945 -5.659 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.483 2.891 -5.508 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.636 3.468 -3.448 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.171 1.922 -4.129 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.320 3.460 -2.367 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.911 0.313 -2.939 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.048 -0.399 -1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.344 2.472 -0.722 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.660 0.769 -0.375 1.00 0.00 H new ATOM 76 N GLN A 6 -1.230 5.931 -2.648 1.00 0.00 N ATOM 77 CA GLN A 6 -0.652 7.011 -1.851 1.00 0.00 C ATOM 78 C GLN A 6 0.833 6.812 -1.514 1.00 0.00 C ATOM 79 O GLN A 6 1.454 7.723 -0.976 1.00 0.00 O ATOM 80 CB GLN A 6 -1.502 7.270 -0.593 1.00 0.00 C ATOM 81 CG GLN A 6 -1.618 6.086 0.380 1.00 0.00 C ATOM 82 CD GLN A 6 -2.705 5.092 -0.016 1.00 0.00 C ATOM 83 OE1 GLN A 6 -2.516 4.256 -0.896 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.875 5.142 0.591 1.00 0.00 N ATOM 0 H GLN A 6 -1.906 5.371 -2.128 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.677 7.903 -2.476 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.077 8.119 -0.057 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.505 7.560 -0.906 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.660 5.568 0.429 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.827 6.465 1.381 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.041 5.833 1.323 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.614 4.490 0.329 1.00 0.00 H new ATOM 93 N ALA A 7 1.433 5.670 -1.871 1.00 0.00 N ATOM 94 CA ALA A 7 2.878 5.484 -1.818 1.00 0.00 C ATOM 95 C ALA A 7 3.496 5.425 -3.225 1.00 0.00 C ATOM 96 O ALA A 7 4.607 4.913 -3.379 1.00 0.00 O ATOM 97 CB ALA A 7 3.190 4.219 -1.019 1.00 0.00 C ATOM 0 H ALA A 7 0.925 4.851 -2.204 1.00 0.00 H new ATOM 0 HA ALA A 7 3.326 6.343 -1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.269 4.073 -0.975 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.796 4.321 -0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.727 3.359 -1.504 1.00 0.00 H new ATOM 103 N GLY A 8 2.780 5.886 -4.260 1.00 0.00 N ATOM 104 CA GLY A 8 3.287 5.916 -5.631 1.00 0.00 C ATOM 105 C GLY A 8 2.864 4.708 -6.465 1.00 0.00 C ATOM 106 O GLY A 8 3.445 4.456 -7.514 1.00 0.00 O ATOM 0 H GLY A 8 1.831 6.248 -4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.936 6.825 -6.120 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.376 5.967 -5.606 1.00 0.00 H new ATOM 110 N GLY A 9 1.894 3.916 -5.997 1.00 0.00 N ATOM 111 CA GLY A 9 1.418 2.737 -6.720 1.00 0.00 C ATOM 112 C GLY A 9 2.328 1.513 -6.576 1.00 0.00 C ATOM 113 O GLY A 9 2.098 0.505 -7.237 1.00 0.00 O ATOM 0 H GLY A 9 1.419 4.075 -5.108 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.421 2.481 -6.362 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.323 2.985 -7.777 1.00 0.00 H new ATOM 117 N LYS A 10 3.368 1.585 -5.736 1.00 0.00 N ATOM 118 CA LYS A 10 4.389 0.537 -5.652 1.00 0.00 C ATOM 119 C LYS A 10 3.838 -0.786 -5.110 1.00 0.00 C ATOM 120 O LYS A 10 2.851 -0.809 -4.376 1.00 0.00 O ATOM 121 CB LYS A 10 5.551 0.997 -4.763 1.00 0.00 C ATOM 122 CG LYS A 10 6.181 2.319 -5.223 1.00 0.00 C ATOM 123 CD LYS A 10 7.503 2.587 -4.489 1.00 0.00 C ATOM 124 CE LYS A 10 7.399 2.372 -2.974 1.00 0.00 C ATOM 125 NZ LYS A 10 6.524 3.368 -2.317 1.00 0.00 N ATOM 0 H LYS A 10 3.524 2.367 -5.100 1.00 0.00 H new ATOM 0 HA LYS A 10 4.736 0.361 -6.670 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.194 1.110 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.318 0.222 -4.750 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.359 2.286 -6.298 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.487 3.139 -5.040 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.275 1.932 -4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.820 3.611 -4.685 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.015 1.371 -2.778 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.395 2.423 -2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.027 2.922 -1.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.101 4.159 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.828 3.724 -3.003 1.00 0.00 H new ATOM 139 N LEU A 11 4.550 -1.873 -5.405 1.00 0.00 N ATOM 140 CA LEU A 11 4.327 -3.183 -4.796 1.00 0.00 C ATOM 141 C LEU A 11 4.955 -3.243 -3.395 1.00 0.00 C ATOM 142 O LEU A 11 5.477 -2.250 -2.889 1.00 0.00 O ATOM 143 CB LEU A 11 4.880 -4.275 -5.728 1.00 0.00 C ATOM 144 CG LEU A 11 4.291 -4.233 -7.148 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.870 -5.386 -7.964 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.770 -4.371 -7.136 1.00 0.00 C ATOM 0 H LEU A 11 5.310 -1.868 -6.085 1.00 0.00 H new ATOM 0 HA LEU A 11 3.258 -3.354 -4.668 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.963 -4.172 -5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.677 -5.252 -5.289 1.00 0.00 H new ATOM 0 HG LEU A 11 4.549 -3.269 -7.586 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.456 -5.362 -8.972 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.954 -5.288 -8.014 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.613 -6.333 -7.489 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.393 -4.336 -8.158 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.495 -5.322 -6.680 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.335 -3.553 -6.561 1.00 0.00 H new ATOM 158 N CYS A 12 4.888 -4.412 -2.760 1.00 0.00 N ATOM 159 CA CYS A 12 5.403 -4.631 -1.413 1.00 0.00 C ATOM 160 C CYS A 12 6.701 -5.442 -1.394 1.00 0.00 C ATOM 161 O CYS A 12 6.958 -6.234 -2.301 1.00 0.00 O ATOM 162 CB CYS A 12 4.335 -5.393 -0.629 1.00 0.00 C ATOM 163 SG CYS A 12 3.098 -4.304 0.086 1.00 0.00 S ATOM 0 H CYS A 12 4.468 -5.244 -3.174 1.00 0.00 H new ATOM 0 HA CYS A 12 5.628 -3.660 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.846 -6.109 -1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.812 -5.967 0.166 1.00 0.00 H new ATOM 168 N PRO A 13 7.472 -5.333 -0.300 1.00 0.00 N ATOM 169 CA PRO A 13 8.431 -6.347 0.109 1.00 0.00 C ATOM 170 C PRO A 13 7.748 -7.693 0.376 1.00 0.00 C ATOM 171 O PRO A 13 6.534 -7.854 0.226 1.00 0.00 O ATOM 172 CB PRO A 13 9.087 -5.807 1.389 1.00 0.00 C ATOM 173 CG PRO A 13 8.805 -4.307 1.349 1.00 0.00 C ATOM 174 CD PRO A 13 7.441 -4.256 0.671 1.00 0.00 C ATOM 0 HA PRO A 13 9.164 -6.531 -0.676 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.662 -6.269 2.280 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.158 -6.011 1.405 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.780 -3.870 2.347 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.562 -3.765 0.782 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.635 -4.396 1.392 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.274 -3.293 0.189 1.00 0.00 H new ATOM 182 N ASN A 14 8.537 -8.688 0.794 1.00 0.00 N ATOM 183 CA ASN A 14 8.039 -9.962 1.320 1.00 0.00 C ATOM 184 C ASN A 14 7.207 -10.793 0.328 1.00 0.00 C ATOM 185 O ASN A 14 6.701 -11.843 0.708 1.00 0.00 O ATOM 186 CB ASN A 14 7.225 -9.684 2.595 1.00 0.00 C ATOM 187 CG ASN A 14 8.023 -8.915 3.632 1.00 0.00 C ATOM 188 OD1 ASN A 14 9.202 -9.170 3.838 1.00 0.00 O ATOM 189 ND2 ASN A 14 7.429 -7.953 4.309 1.00 0.00 N ATOM 0 H ASN A 14 9.555 -8.629 0.776 1.00 0.00 H new ATOM 0 HA ASN A 14 8.916 -10.574 1.530 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.330 -9.118 2.336 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.892 -10.629 3.024 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.952 -7.421 5.005 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.446 -7.740 4.137 1.00 0.00 H new ATOM 196 N ASN A 15 7.023 -10.326 -0.914 1.00 0.00 N ATOM 197 CA ASN A 15 6.062 -10.890 -1.855 1.00 0.00 C ATOM 198 C ASN A 15 4.619 -10.757 -1.319 1.00 0.00 C ATOM 199 O ASN A 15 3.758 -11.577 -1.637 1.00 0.00 O ATOM 200 CB ASN A 15 6.493 -12.330 -2.205 1.00 0.00 C ATOM 201 CG ASN A 15 5.998 -12.794 -3.563 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.765 -13.026 -4.482 1.00 0.00 O ATOM 203 ND2 ASN A 15 4.703 -12.939 -3.722 1.00 0.00 N ATOM 0 H ASN A 15 7.546 -9.536 -1.292 1.00 0.00 H new ATOM 0 HA ASN A 15 6.057 -10.328 -2.789 1.00 0.00 H new ATOM 0 HB2 ASN A 15 7.581 -12.391 -2.183 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.120 -13.009 -1.439 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.331 -13.248 -4.620 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.069 -12.743 -2.948 1.00 0.00 H new ATOM 210 N LEU A 16 4.339 -9.758 -0.473 1.00 0.00 N ATOM 211 CA LEU A 16 3.021 -9.621 0.143 1.00 0.00 C ATOM 212 C LEU A 16 2.081 -8.672 -0.616 1.00 0.00 C ATOM 213 O LEU A 16 2.461 -8.021 -1.587 1.00 0.00 O ATOM 214 CB LEU A 16 3.217 -9.219 1.610 1.00 0.00 C ATOM 215 CG LEU A 16 3.696 -10.388 2.485 1.00 0.00 C ATOM 216 CD1 LEU A 16 3.681 -9.949 3.947 1.00 0.00 C ATOM 217 CD2 LEU A 16 2.815 -11.629 2.359 1.00 0.00 C ATOM 0 H LEU A 16 5.008 -9.037 -0.202 1.00 0.00 H new ATOM 0 HA LEU A 16 2.510 -10.582 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.942 -8.407 1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.277 -8.835 2.006 1.00 0.00 H new ATOM 0 HG LEU A 16 4.697 -10.651 2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.019 -10.771 4.577 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.346 -9.095 4.077 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.667 -9.667 4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.205 -12.419 3.001 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.797 -11.385 2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.813 -11.970 1.324 1.00 0.00 H new ATOM 229 N CYS A 17 0.827 -8.624 -0.164 1.00 0.00 N ATOM 230 CA CYS A 17 -0.223 -7.775 -0.712 1.00 0.00 C ATOM 231 C CYS A 17 -0.208 -6.399 -0.034 1.00 0.00 C ATOM 232 O CYS A 17 0.605 -6.154 0.855 1.00 0.00 O ATOM 233 CB CYS A 17 -1.569 -8.496 -0.552 1.00 0.00 C ATOM 234 SG CYS A 17 -2.692 -8.332 -1.961 1.00 0.00 S ATOM 0 H CYS A 17 0.508 -9.195 0.619 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.054 -7.596 -1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.379 -9.555 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.067 -8.112 0.338 1.00 0.00 H new ATOM 239 N CYS A 18 -1.091 -5.494 -0.460 1.00 0.00 N ATOM 240 CA CYS A 18 -1.018 -4.070 -0.136 1.00 0.00 C ATOM 241 C CYS A 18 -2.378 -3.482 0.259 1.00 0.00 C ATOM 242 O CYS A 18 -3.329 -3.531 -0.520 1.00 0.00 O ATOM 243 CB CYS A 18 -0.488 -3.318 -1.357 1.00 0.00 C ATOM 244 SG CYS A 18 -0.310 -1.544 -1.061 1.00 0.00 S ATOM 0 H CYS A 18 -1.889 -5.734 -1.049 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.354 -3.959 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.478 -3.733 -1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.164 -3.476 -2.197 1.00 0.00 H new ATOM 249 N SER A 19 -2.445 -2.873 1.448 1.00 0.00 N ATOM 250 CA SER A 19 -3.666 -2.308 2.014 1.00 0.00 C ATOM 251 C SER A 19 -4.235 -1.155 1.189 1.00 0.00 C ATOM 252 O SER A 19 -3.616 -0.648 0.251 1.00 0.00 O ATOM 253 CB SER A 19 -3.403 -1.832 3.450 1.00 0.00 C ATOM 254 OG SER A 19 -2.791 -0.557 3.495 1.00 0.00 O ATOM 0 H SER A 19 -1.632 -2.759 2.053 1.00 0.00 H new ATOM 0 HA SER A 19 -4.412 -3.103 2.005 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.346 -1.798 3.996 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.765 -2.556 3.958 1.00 0.00 H new ATOM 0 HG SER A 19 -2.646 -0.297 4.429 1.00 0.00 H new ATOM 260 N GLN A 20 -5.410 -0.670 1.589 1.00 0.00 N ATOM 261 CA GLN A 20 -6.054 0.497 0.987 1.00 0.00 C ATOM 262 C GLN A 20 -5.320 1.780 1.391 1.00 0.00 C ATOM 263 O GLN A 20 -5.288 2.754 0.634 1.00 0.00 O ATOM 264 CB GLN A 20 -7.531 0.577 1.415 1.00 0.00 C ATOM 265 CG GLN A 20 -8.345 -0.700 1.136 1.00 0.00 C ATOM 266 CD GLN A 20 -7.994 -1.853 2.074 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.423 -1.655 3.140 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.217 -3.082 1.670 1.00 0.00 N ATOM 0 H GLN A 20 -5.949 -1.082 2.351 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.009 0.393 -0.097 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.576 0.796 2.482 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.002 1.413 0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.407 -0.474 1.230 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.176 -1.013 0.106 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.692 -3.249 0.783 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.915 -3.870 2.243 1.00 0.00 H new ATOM 277 N TRP A 21 -4.668 1.763 2.560 1.00 0.00 N ATOM 278 CA TRP A 21 -3.875 2.892 3.030 1.00 0.00 C ATOM 279 C TRP A 21 -2.416 2.828 2.581 1.00 0.00 C ATOM 280 O TRP A 21 -1.753 3.857 2.551 1.00 0.00 O ATOM 281 CB TRP A 21 -4.051 3.104 4.540 1.00 0.00 C ATOM 282 CG TRP A 21 -4.886 4.317 4.796 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.178 4.337 5.195 1.00 0.00 C ATOM 284 CD2 TRP A 21 -4.538 5.699 4.488 1.00 0.00 C ATOM 285 NE1 TRP A 21 -6.656 5.635 5.131 1.00 0.00 N ATOM 286 CE2 TRP A 21 -5.702 6.504 4.644 1.00 0.00 C ATOM 287 CE3 TRP A 21 -3.357 6.345 4.064 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -5.709 7.874 4.346 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -3.340 7.730 3.813 1.00 0.00 C ATOM 290 CH2 TRP A 21 -4.514 8.492 3.942 1.00 0.00 C ATOM 0 H TRP A 21 -4.678 0.968 3.199 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.266 3.787 2.545 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.523 2.228 4.985 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.076 3.217 5.015 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -6.747 3.476 5.513 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -7.597 5.914 5.409 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.454 5.769 3.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -6.621 8.447 4.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.418 8.210 3.519 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -4.497 9.551 3.731 1.00 0.00 H new ATOM 301 N GLY A 22 -1.934 1.665 2.138 1.00 0.00 N ATOM 302 CA GLY A 22 -0.622 1.555 1.503 1.00 0.00 C ATOM 303 C GLY A 22 0.386 0.770 2.317 1.00 0.00 C ATOM 304 O GLY A 22 1.570 1.108 2.301 1.00 0.00 O ATOM 0 H GLY A 22 -2.438 0.781 2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.738 1.079 0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.230 2.556 1.324 1.00 0.00 H new ATOM 308 N TRP A 23 -0.050 -0.263 3.036 1.00 0.00 N ATOM 309 CA TRP A 23 0.842 -1.007 3.915 1.00 0.00 C ATOM 310 C TRP A 23 0.729 -2.509 3.661 1.00 0.00 C ATOM 311 O TRP A 23 -0.305 -2.982 3.197 1.00 0.00 O ATOM 312 CB TRP A 23 0.486 -0.616 5.341 1.00 0.00 C ATOM 313 CG TRP A 23 0.615 0.848 5.637 1.00 0.00 C ATOM 314 CD1 TRP A 23 -0.370 1.771 5.577 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.798 1.569 6.081 1.00 0.00 C ATOM 316 NE1 TRP A 23 0.069 2.917 6.210 1.00 0.00 N ATOM 317 CE2 TRP A 23 1.410 2.867 6.500 1.00 0.00 C ATOM 318 CE3 TRP A 23 3.152 1.233 6.226 1.00 0.00 C ATOM 319 CZ2 TRP A 23 2.307 3.769 7.089 1.00 0.00 C ATOM 320 CZ3 TRP A 23 4.071 2.120 6.821 1.00 0.00 C ATOM 321 CH2 TRP A 23 3.640 3.375 7.287 1.00 0.00 C ATOM 0 H TRP A 23 -1.012 -0.601 3.026 1.00 0.00 H new ATOM 0 HA TRP A 23 1.887 -0.762 3.724 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.539 -0.925 5.543 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.127 -1.170 6.027 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.336 1.636 5.113 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.533 3.709 6.436 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.498 0.273 5.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.977 4.753 7.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.108 1.836 6.919 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.331 4.032 7.794 1.00 0.00 H new ATOM 332 N CYS A 24 1.800 -3.262 3.898 1.00 0.00 N ATOM 333 CA CYS A 24 1.920 -4.595 3.311 1.00 0.00 C ATOM 334 C CYS A 24 1.306 -5.704 4.174 1.00 0.00 C ATOM 335 O CYS A 24 1.310 -5.624 5.400 1.00 0.00 O ATOM 336 CB CYS A 24 3.399 -4.839 3.016 1.00 0.00 C ATOM 337 SG CYS A 24 4.023 -3.670 1.781 1.00 0.00 S ATOM 0 H CYS A 24 2.586 -2.979 4.483 1.00 0.00 H new ATOM 0 HA CYS A 24 1.340 -4.630 2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.976 -4.743 3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.537 -5.859 2.658 1.00 0.00 H new ATOM 342 N GLY A 25 0.786 -6.771 3.562 1.00 0.00 N ATOM 343 CA GLY A 25 0.143 -7.826 4.340 1.00 0.00 C ATOM 344 C GLY A 25 -0.169 -9.104 3.567 1.00 0.00 C ATOM 345 O GLY A 25 -0.155 -9.133 2.339 1.00 0.00 O ATOM 0 H GLY A 25 0.797 -6.924 2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.787 -8.078 5.183 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.786 -7.435 4.755 1.00 0.00 H new ATOM 349 N SER A 26 -0.470 -10.173 4.305 1.00 0.00 N ATOM 350 CA SER A 26 -0.725 -11.511 3.767 1.00 0.00 C ATOM 351 C SER A 26 -2.166 -11.952 4.013 1.00 0.00 C ATOM 352 O SER A 26 -2.406 -13.140 4.231 1.00 0.00 O ATOM 353 CB SER A 26 0.236 -12.512 4.424 1.00 0.00 C ATOM 354 OG SER A 26 -0.228 -12.865 5.709 1.00 0.00 O ATOM 0 H SER A 26 -0.545 -10.132 5.321 1.00 0.00 H new ATOM 0 HA SER A 26 -0.563 -11.480 2.690 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.323 -13.404 3.804 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.232 -12.076 4.497 1.00 0.00 H new ATOM 0 HG SER A 26 -1.017 -13.440 5.625 1.00 0.00 H new ATOM 360 N THR A 27 -3.092 -11.002 4.143 1.00 0.00 N ATOM 361 CA THR A 27 -4.412 -11.245 4.720 1.00 0.00 C ATOM 362 C THR A 27 -5.483 -10.486 3.941 1.00 0.00 C ATOM 363 O THR A 27 -5.187 -9.545 3.205 1.00 0.00 O ATOM 364 CB THR A 27 -4.403 -10.830 6.198 1.00 0.00 C ATOM 365 OG1 THR A 27 -4.064 -9.475 6.320 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.346 -11.594 6.996 1.00 0.00 C ATOM 0 H THR A 27 -2.945 -10.036 3.849 1.00 0.00 H new ATOM 0 HA THR A 27 -4.648 -12.307 4.655 1.00 0.00 H new ATOM 0 HB THR A 27 -5.402 -11.042 6.579 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.806 -8.988 6.736 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.372 -11.271 8.037 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.552 -12.663 6.942 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.359 -11.393 6.579 1.00 0.00 H new ATOM 374 N ASP A 28 -6.733 -10.927 4.051 1.00 0.00 N ATOM 375 CA ASP A 28 -7.798 -10.582 3.112 1.00 0.00 C ATOM 376 C ASP A 28 -8.102 -9.082 3.052 1.00 0.00 C ATOM 377 O ASP A 28 -8.351 -8.538 1.976 1.00 0.00 O ATOM 378 CB ASP A 28 -9.064 -11.363 3.501 1.00 0.00 C ATOM 379 CG ASP A 28 -8.783 -12.857 3.694 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.952 -13.156 4.586 1.00 0.00 O ATOM 381 OD2 ASP A 28 -9.375 -13.660 2.944 1.00 0.00 O ATOM 0 H ASP A 28 -7.040 -11.542 4.805 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.457 -10.856 2.114 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.476 -10.950 4.422 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.821 -11.234 2.728 1.00 0.00 H new ATOM 386 N GLU A 29 -8.033 -8.381 4.181 1.00 0.00 N ATOM 387 CA GLU A 29 -8.282 -6.945 4.245 1.00 0.00 C ATOM 388 C GLU A 29 -7.036 -6.163 3.826 1.00 0.00 C ATOM 389 O GLU A 29 -7.149 -5.190 3.084 1.00 0.00 O ATOM 390 CB GLU A 29 -8.802 -6.521 5.634 1.00 0.00 C ATOM 391 CG GLU A 29 -8.508 -7.466 6.811 1.00 0.00 C ATOM 392 CD GLU A 29 -7.011 -7.663 7.050 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.375 -8.333 6.197 1.00 0.00 O ATOM 394 OE2 GLU A 29 -6.495 -7.134 8.054 1.00 0.00 O ATOM 0 H GLU A 29 -7.801 -8.797 5.083 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.072 -6.703 3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.378 -5.545 5.870 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.882 -6.392 5.566 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.967 -7.067 7.716 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.972 -8.434 6.619 1.00 0.00 H new ATOM 401 N TYR A 30 -5.842 -6.631 4.195 1.00 0.00 N ATOM 402 CA TYR A 30 -4.598 -6.085 3.654 1.00 0.00 C ATOM 403 C TYR A 30 -4.412 -6.397 2.169 1.00 0.00 C ATOM 404 O TYR A 30 -3.594 -5.746 1.525 1.00 0.00 O ATOM 405 CB TYR A 30 -3.384 -6.590 4.438 1.00 0.00 C ATOM 406 CG TYR A 30 -3.029 -5.726 5.628 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.678 -5.909 6.860 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.094 -4.685 5.479 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.430 -5.022 7.925 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.853 -3.796 6.541 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.517 -3.971 7.765 1.00 0.00 C ATOM 412 OH TYR A 30 -2.318 -3.083 8.777 1.00 0.00 O ATOM 0 H TYR A 30 -5.711 -7.387 4.867 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.674 -5.003 3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.581 -7.605 4.783 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.526 -6.642 3.768 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.367 -6.730 6.990 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.561 -4.569 4.547 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.944 -5.152 8.866 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.158 -2.979 6.415 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.652 -2.418 8.503 1.00 0.00 H new ATOM 422 N CYS A 31 -5.140 -7.365 1.607 1.00 0.00 N ATOM 423 CA CYS A 31 -5.028 -7.683 0.187 1.00 0.00 C ATOM 424 C CYS A 31 -6.200 -7.148 -0.648 1.00 0.00 C ATOM 425 O CYS A 31 -6.029 -6.853 -1.829 1.00 0.00 O ATOM 426 CB CYS A 31 -4.842 -9.192 0.032 1.00 0.00 C ATOM 427 SG CYS A 31 -4.139 -9.718 -1.557 1.00 0.00 S ATOM 0 H CYS A 31 -5.812 -7.940 2.115 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.153 -7.170 -0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.195 -9.548 0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.809 -9.678 0.163 1.00 0.00 H new ATOM 432 N SER A 32 -7.383 -6.947 -0.056 1.00 0.00 N ATOM 433 CA SER A 32 -8.517 -6.338 -0.757 1.00 0.00 C ATOM 434 C SER A 32 -8.142 -4.973 -1.338 1.00 0.00 C ATOM 435 O SER A 32 -8.649 -3.939 -0.894 1.00 0.00 O ATOM 436 CB SER A 32 -9.728 -6.213 0.172 1.00 0.00 C ATOM 437 OG SER A 32 -10.274 -7.489 0.420 1.00 0.00 O ATOM 0 H SER A 32 -7.579 -7.199 0.913 1.00 0.00 H new ATOM 0 HA SER A 32 -8.785 -6.994 -1.585 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.431 -5.746 1.111 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.480 -5.567 -0.281 1.00 0.00 H new ATOM 0 HG SER A 32 -9.730 -7.953 1.090 1.00 0.00 H new