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= 0.709 K(o=0.71,f=-5.3!) USER MOD Single : A 6 GLN : amide:sc= -2.24! C(o=-2.2!,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ -152:sc= 2.44 (180deg=1.06) USER MOD Single : A 14 ASN : amide:sc= -0.0251 X(o=-0.025,f=-0.025) USER MOD Single : A 15 ASN : amide:sc= 1.17 K(o=1.2,f=-0.034) USER MOD Single : A 19 SER OG : rot 180:sc= 2.14 USER MOD Single : A 20 GLN : amide:sc= 1.13 K(o=1.1,f=-0.26) USER MOD Single : A 26 SER OG : rot -42:sc= 1.08 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 170:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.981 2.339 2.417 1.00 0.00 N ATOM 19 CA GLN A 2 4.967 1.345 1.982 1.00 0.00 C ATOM 20 C GLN A 2 4.736 1.001 0.511 1.00 0.00 C ATOM 21 O GLN A 2 5.668 0.771 -0.251 1.00 0.00 O ATOM 22 CB GLN A 2 4.817 0.066 2.815 1.00 0.00 C ATOM 23 CG GLN A 2 5.188 0.298 4.280 1.00 0.00 C ATOM 24 CD GLN A 2 4.833 -0.892 5.167 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.852 -1.596 4.952 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.591 -1.100 6.225 1.00 0.00 N ATOM 0 HA GLN A 2 5.967 1.758 2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.789 -0.291 2.752 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.452 -0.716 2.398 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.257 0.496 4.354 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.673 1.186 4.646 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.404 -0.508 6.394 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.364 -1.853 6.875 1.00 0.00 H new ATOM 35 N CYS A 3 3.462 0.987 0.123 1.00 0.00 N ATOM 36 CA CYS A 3 2.998 0.600 -1.195 1.00 0.00 C ATOM 37 C CYS A 3 1.767 1.446 -1.561 1.00 0.00 C ATOM 38 O CYS A 3 1.417 2.383 -0.832 1.00 0.00 O ATOM 39 CB CYS A 3 2.711 -0.903 -1.120 1.00 0.00 C ATOM 40 SG CYS A 3 1.254 -1.326 -0.137 1.00 0.00 S ATOM 0 H CYS A 3 2.701 1.256 0.747 1.00 0.00 H new ATOM 0 HA CYS A 3 3.729 0.780 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.579 -1.288 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.580 -1.408 -0.698 1.00 0.00 H new ATOM 45 N GLY A 4 1.079 1.104 -2.653 1.00 0.00 N ATOM 46 CA GLY A 4 -0.322 1.494 -2.846 1.00 0.00 C ATOM 47 C GLY A 4 -0.578 2.989 -3.076 1.00 0.00 C ATOM 48 O GLY A 4 0.099 3.625 -3.888 1.00 0.00 O ATOM 0 H GLY A 4 1.470 0.556 -3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.718 0.942 -3.699 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.890 1.179 -1.971 1.00 0.00 H new ATOM 52 N ARG A 5 -1.632 3.527 -2.439 1.00 0.00 N ATOM 53 CA ARG A 5 -2.251 4.798 -2.820 1.00 0.00 C ATOM 54 C ARG A 5 -1.408 5.991 -2.371 1.00 0.00 C ATOM 55 O ARG A 5 -0.871 6.720 -3.203 1.00 0.00 O ATOM 56 CB ARG A 5 -3.663 4.897 -2.222 1.00 0.00 C ATOM 57 CG ARG A 5 -4.600 3.697 -2.436 1.00 0.00 C ATOM 58 CD ARG A 5 -6.004 3.944 -1.847 1.00 0.00 C ATOM 59 NE ARG A 5 -5.983 4.713 -0.587 1.00 0.00 N ATOM 60 CZ ARG A 5 -6.956 4.840 0.300 1.00 0.00 C ATOM 61 NH1 ARG A 5 -7.910 3.957 0.454 1.00 0.00 N ATOM 62 NH2 ARG A 5 -6.948 5.883 1.084 1.00 0.00 N ATOM 0 H ARG A 5 -2.079 3.083 -1.637 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.315 4.825 -3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.565 5.063 -1.149 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.145 5.781 -2.638 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.686 3.491 -3.503 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.165 2.811 -1.974 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.609 4.478 -2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.490 2.984 -1.671 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.115 5.205 -0.375 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.928 3.119 -0.127 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.636 4.107 1.155 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.203 6.576 1.004 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.686 6.006 1.777 1.00 0.00 H new ATOM 76 N GLN A 6 -1.254 6.181 -1.056 1.00 0.00 N ATOM 77 CA GLN A 6 -0.484 7.279 -0.464 1.00 0.00 C ATOM 78 C GLN A 6 1.002 6.925 -0.593 1.00 0.00 C ATOM 79 O GLN A 6 1.668 6.548 0.368 1.00 0.00 O ATOM 80 CB GLN A 6 -0.889 7.586 0.994 1.00 0.00 C ATOM 81 CG GLN A 6 -2.388 7.771 1.301 1.00 0.00 C ATOM 82 CD GLN A 6 -3.225 6.507 1.135 1.00 0.00 C ATOM 83 OE1 GLN A 6 -4.352 6.537 0.646 1.00 0.00 O ATOM 84 NE2 GLN A 6 -2.686 5.342 1.449 1.00 0.00 N ATOM 0 H GLN A 6 -1.670 5.563 -0.360 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.699 8.202 -1.003 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.516 6.777 1.622 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.370 8.494 1.301 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.495 8.132 2.324 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.788 8.546 0.647 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.751 5.306 1.855 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.205 4.479 1.285 1.00 0.00 H new ATOM 93 N ALA A 7 1.450 6.966 -1.844 1.00 0.00 N ATOM 94 CA ALA A 7 2.731 6.503 -2.386 1.00 0.00 C ATOM 95 C ALA A 7 2.734 6.485 -3.927 1.00 0.00 C ATOM 96 O ALA A 7 3.800 6.518 -4.537 1.00 0.00 O ATOM 97 CB ALA A 7 3.065 5.102 -1.856 1.00 0.00 C ATOM 0 H ALA A 7 0.868 7.364 -2.581 1.00 0.00 H new ATOM 0 HA ALA A 7 3.491 7.210 -2.055 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.019 4.775 -2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.131 5.131 -0.768 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.282 4.404 -2.154 1.00 0.00 H new ATOM 103 N GLY A 8 1.564 6.459 -4.578 1.00 0.00 N ATOM 104 CA GLY A 8 1.477 6.602 -6.025 1.00 0.00 C ATOM 105 C GLY A 8 1.887 5.333 -6.758 1.00 0.00 C ATOM 106 O GLY A 8 2.671 5.393 -7.704 1.00 0.00 O ATOM 0 H GLY A 8 0.663 6.339 -4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.456 6.864 -6.301 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.115 7.426 -6.345 1.00 0.00 H new ATOM 110 N GLY A 9 1.409 4.176 -6.304 1.00 0.00 N ATOM 111 CA GLY A 9 1.636 2.909 -6.992 1.00 0.00 C ATOM 112 C GLY A 9 3.022 2.336 -6.707 1.00 0.00 C ATOM 113 O GLY A 9 3.945 2.489 -7.509 1.00 0.00 O ATOM 0 H GLY A 9 0.855 4.092 -5.452 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.877 2.190 -6.684 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.519 3.055 -8.066 1.00 0.00 H new ATOM 117 N LYS A 10 3.177 1.678 -5.557 1.00 0.00 N ATOM 118 CA LYS A 10 4.334 0.835 -5.247 1.00 0.00 C ATOM 119 C LYS A 10 3.842 -0.475 -4.631 1.00 0.00 C ATOM 120 O LYS A 10 2.664 -0.572 -4.282 1.00 0.00 O ATOM 121 CB LYS A 10 5.336 1.578 -4.343 1.00 0.00 C ATOM 122 CG LYS A 10 6.098 2.675 -5.103 1.00 0.00 C ATOM 123 CD LYS A 10 5.442 4.057 -4.969 1.00 0.00 C ATOM 124 CE LYS A 10 5.962 5.019 -6.042 1.00 0.00 C ATOM 125 NZ LYS A 10 5.319 4.776 -7.355 1.00 0.00 N ATOM 0 H LYS A 10 2.492 1.716 -4.803 1.00 0.00 H new ATOM 0 HA LYS A 10 4.877 0.599 -6.162 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.804 2.023 -3.502 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.048 0.864 -3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.121 2.726 -4.730 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.156 2.406 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.360 3.960 -5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.646 4.466 -3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.776 6.047 -5.730 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.042 4.906 -6.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.967 5.061 -8.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.096 3.765 -7.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.442 5.331 -7.420 1.00 0.00 H new ATOM 139 N LEU A 11 4.735 -1.463 -4.532 1.00 0.00 N ATOM 140 CA LEU A 11 4.446 -2.858 -4.185 1.00 0.00 C ATOM 141 C LEU A 11 5.080 -3.244 -2.841 1.00 0.00 C ATOM 142 O LEU A 11 5.611 -2.390 -2.136 1.00 0.00 O ATOM 143 CB LEU A 11 4.939 -3.760 -5.330 1.00 0.00 C ATOM 144 CG LEU A 11 4.352 -3.399 -6.704 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.914 -4.351 -7.757 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.829 -3.515 -6.718 1.00 0.00 C ATOM 0 H LEU A 11 5.729 -1.305 -4.700 1.00 0.00 H new ATOM 0 HA LEU A 11 3.371 -2.989 -4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.026 -3.701 -5.383 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.687 -4.795 -5.099 1.00 0.00 H new ATOM 0 HG LEU A 11 4.625 -2.366 -6.920 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.500 -4.099 -8.733 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.000 -4.259 -7.788 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.644 -5.376 -7.502 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.453 -3.252 -7.707 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.540 -4.539 -6.481 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.406 -2.837 -5.977 1.00 0.00 H new ATOM 158 N CYS A 12 4.992 -4.524 -2.472 1.00 0.00 N ATOM 159 CA CYS A 12 5.391 -5.025 -1.160 1.00 0.00 C ATOM 160 C CYS A 12 6.440 -6.146 -1.225 1.00 0.00 C ATOM 161 O CYS A 12 6.665 -6.724 -2.287 1.00 0.00 O ATOM 162 CB CYS A 12 4.111 -5.486 -0.470 1.00 0.00 C ATOM 163 SG CYS A 12 3.207 -4.084 0.209 1.00 0.00 S ATOM 0 H CYS A 12 4.635 -5.253 -3.090 1.00 0.00 H new ATOM 0 HA CYS A 12 5.885 -4.233 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.481 -6.020 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.355 -6.187 0.328 1.00 0.00 H new ATOM 168 N PRO A 13 7.104 -6.446 -0.093 1.00 0.00 N ATOM 169 CA PRO A 13 8.279 -7.307 -0.066 1.00 0.00 C ATOM 170 C PRO A 13 7.963 -8.780 0.223 1.00 0.00 C ATOM 171 O PRO A 13 6.838 -9.159 0.564 1.00 0.00 O ATOM 172 CB PRO A 13 9.148 -6.713 1.048 1.00 0.00 C ATOM 173 CG PRO A 13 8.103 -6.259 2.065 1.00 0.00 C ATOM 174 CD PRO A 13 6.980 -5.734 1.172 1.00 0.00 C ATOM 0 HA PRO A 13 8.764 -7.327 -1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.832 -7.451 1.468 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.756 -5.882 0.691 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.768 -7.081 2.697 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.491 -5.485 2.727 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.005 -5.913 1.626 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.070 -4.658 1.024 1.00 0.00 H new ATOM 182 N ASN A 14 9.016 -9.602 0.133 1.00 0.00 N ATOM 183 CA ASN A 14 9.098 -11.012 0.524 1.00 0.00 C ATOM 184 C ASN A 14 8.169 -11.907 -0.305 1.00 0.00 C ATOM 185 O ASN A 14 8.617 -12.725 -1.105 1.00 0.00 O ATOM 186 CB ASN A 14 8.848 -11.150 2.039 1.00 0.00 C ATOM 187 CG ASN A 14 9.569 -10.077 2.836 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.751 -9.836 2.652 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.853 -9.374 3.691 1.00 0.00 N ATOM 0 H ASN A 14 9.903 -9.270 -0.246 1.00 0.00 H new ATOM 0 HA ASN A 14 10.106 -11.366 0.309 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.778 -11.090 2.236 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.179 -12.133 2.373 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.286 -8.612 4.213 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.866 -9.592 3.830 1.00 0.00 H new ATOM 196 N ASN A 15 6.867 -11.742 -0.091 1.00 0.00 N ATOM 197 CA ASN A 15 5.772 -12.433 -0.766 1.00 0.00 C ATOM 198 C ASN A 15 4.408 -11.772 -0.485 1.00 0.00 C ATOM 199 O ASN A 15 3.376 -12.395 -0.714 1.00 0.00 O ATOM 200 CB ASN A 15 5.790 -13.926 -0.362 1.00 0.00 C ATOM 201 CG ASN A 15 5.988 -14.840 -1.559 1.00 0.00 C ATOM 202 OD1 ASN A 15 5.159 -15.674 -1.881 1.00 0.00 O ATOM 203 ND2 ASN A 15 7.103 -14.711 -2.245 1.00 0.00 N ATOM 0 H ASN A 15 6.526 -11.078 0.604 1.00 0.00 H new ATOM 0 HA ASN A 15 5.919 -12.358 -1.843 1.00 0.00 H new ATOM 0 HB2 ASN A 15 6.589 -14.096 0.359 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.853 -14.178 0.135 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.278 -15.311 -3.051 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.793 -14.011 -1.971 1.00 0.00 H new ATOM 210 N LEU A 16 4.367 -10.549 0.065 1.00 0.00 N ATOM 211 CA LEU A 16 3.125 -9.998 0.581 1.00 0.00 C ATOM 212 C LEU A 16 2.362 -9.190 -0.467 1.00 0.00 C ATOM 213 O LEU A 16 2.916 -8.677 -1.437 1.00 0.00 O ATOM 214 CB LEU A 16 3.441 -9.109 1.789 1.00 0.00 C ATOM 215 CG LEU A 16 4.110 -9.839 2.960 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.431 -8.823 4.053 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.190 -10.905 3.559 1.00 0.00 C ATOM 0 H LEU A 16 5.176 -9.935 0.159 1.00 0.00 H new ATOM 0 HA LEU A 16 2.484 -10.831 0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.091 -8.296 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.515 -8.655 2.142 1.00 0.00 H new ATOM 0 HG LEU A 16 5.011 -10.324 2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.907 -9.330 4.892 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.105 -8.064 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.510 -8.349 4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.698 -11.401 4.386 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.277 -10.434 3.924 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.939 -11.640 2.794 1.00 0.00 H new ATOM 229 N CYS A 17 1.077 -9.012 -0.187 1.00 0.00 N ATOM 230 CA CYS A 17 0.201 -8.071 -0.842 1.00 0.00 C ATOM 231 C CYS A 17 0.372 -6.667 -0.238 1.00 0.00 C ATOM 232 O CYS A 17 1.179 -6.431 0.666 1.00 0.00 O ATOM 233 CB CYS A 17 -1.249 -8.539 -0.679 1.00 0.00 C ATOM 234 SG CYS A 17 -1.645 -10.295 -0.836 1.00 0.00 S ATOM 0 H CYS A 17 0.603 -9.549 0.539 1.00 0.00 H new ATOM 0 HA CYS A 17 0.454 -8.021 -1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.587 -8.216 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.849 -8.003 -1.414 1.00 0.00 H new ATOM 239 N CYS A 18 -0.439 -5.749 -0.753 1.00 0.00 N ATOM 240 CA CYS A 18 -0.467 -4.328 -0.462 1.00 0.00 C ATOM 241 C CYS A 18 -1.910 -3.928 -0.157 1.00 0.00 C ATOM 242 O CYS A 18 -2.833 -4.375 -0.838 1.00 0.00 O ATOM 243 CB CYS A 18 0.022 -3.568 -1.697 1.00 0.00 C ATOM 244 SG CYS A 18 -0.131 -1.771 -1.546 1.00 0.00 S ATOM 0 H CYS A 18 -1.149 -6.005 -1.439 1.00 0.00 H new ATOM 0 HA CYS A 18 0.171 -4.095 0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.066 -3.822 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.544 -3.901 -2.567 1.00 0.00 H new ATOM 249 N SER A 19 -2.101 -3.099 0.865 1.00 0.00 N ATOM 250 CA SER A 19 -3.413 -2.854 1.438 1.00 0.00 C ATOM 251 C SER A 19 -4.309 -1.947 0.621 1.00 0.00 C ATOM 252 O SER A 19 -3.884 -1.250 -0.298 1.00 0.00 O ATOM 253 CB SER A 19 -3.248 -2.279 2.849 1.00 0.00 C ATOM 254 OG SER A 19 -2.825 -0.934 2.823 1.00 0.00 O ATOM 0 H SER A 19 -1.348 -2.580 1.317 1.00 0.00 H new ATOM 0 HA SER A 19 -3.916 -3.821 1.454 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.195 -2.351 3.383 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.523 -2.877 3.402 1.00 0.00 H new ATOM 0 HG SER A 19 -2.733 -0.602 3.741 1.00 0.00 H new ATOM 260 N GLN A 20 -5.567 -1.870 1.060 1.00 0.00 N ATOM 261 CA GLN A 20 -6.539 -0.929 0.507 1.00 0.00 C ATOM 262 C GLN A 20 -6.162 0.542 0.778 1.00 0.00 C ATOM 263 O GLN A 20 -6.861 1.454 0.326 1.00 0.00 O ATOM 264 CB GLN A 20 -7.940 -1.284 1.024 1.00 0.00 C ATOM 265 CG GLN A 20 -8.273 -2.748 0.689 1.00 0.00 C ATOM 266 CD GLN A 20 -9.704 -3.133 1.032 1.00 0.00 C ATOM 267 OE1 GLN A 20 -10.469 -3.553 0.177 1.00 0.00 O ATOM 268 NE2 GLN A 20 -10.105 -3.031 2.282 1.00 0.00 N ATOM 0 H GLN A 20 -5.938 -2.457 1.807 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.535 -1.025 -0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.988 -1.130 2.102 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.680 -0.623 0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.103 -2.918 -0.374 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.589 -3.402 1.229 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.466 -2.680 2.996 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -11.055 -3.303 2.537 1.00 0.00 H new ATOM 277 N TRP A 21 -5.041 0.790 1.471 1.00 0.00 N ATOM 278 CA TRP A 21 -4.408 2.100 1.579 1.00 0.00 C ATOM 279 C TRP A 21 -3.030 2.140 0.925 1.00 0.00 C ATOM 280 O TRP A 21 -2.770 3.002 0.086 1.00 0.00 O ATOM 281 CB TRP A 21 -4.298 2.501 3.055 1.00 0.00 C ATOM 282 CG TRP A 21 -5.329 3.495 3.455 1.00 0.00 C ATOM 283 CD1 TRP A 21 -6.658 3.303 3.354 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.150 4.853 3.957 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.305 4.466 3.708 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.427 5.475 4.035 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.046 5.618 4.375 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.590 6.815 4.410 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.191 6.958 4.772 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.457 7.567 4.762 1.00 0.00 C ATOM 0 H TRP A 21 -4.542 0.062 1.983 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.038 2.810 1.044 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.395 1.612 3.678 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.307 2.915 3.243 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.138 2.386 3.046 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.320 4.568 3.726 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.066 5.165 4.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.572 7.263 4.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.325 7.522 5.086 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.559 8.610 5.024 1.00 0.00 H new ATOM 301 N GLY A 22 -2.108 1.299 1.378 1.00 0.00 N ATOM 302 CA GLY A 22 -0.692 1.550 1.154 1.00 0.00 C ATOM 303 C GLY A 22 0.293 0.810 2.053 1.00 0.00 C ATOM 304 O GLY A 22 1.435 1.274 2.174 1.00 0.00 O ATOM 0 H GLY A 22 -2.314 0.446 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.463 1.296 0.119 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.516 2.620 1.267 1.00 0.00 H new ATOM 308 N TRP A 23 -0.115 -0.294 2.687 1.00 0.00 N ATOM 309 CA TRP A 23 0.691 -0.981 3.687 1.00 0.00 C ATOM 310 C TRP A 23 0.756 -2.475 3.378 1.00 0.00 C ATOM 311 O TRP A 23 -0.161 -3.015 2.767 1.00 0.00 O ATOM 312 CB TRP A 23 0.044 -0.707 5.042 1.00 0.00 C ATOM 313 CG TRP A 23 -0.014 0.748 5.391 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.000 1.621 5.085 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.032 1.545 6.012 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.705 2.844 5.652 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.543 2.858 6.226 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.360 1.294 6.384 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.316 3.863 6.824 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.157 2.287 6.987 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.630 3.569 7.222 1.00 0.00 C ATOM 0 H TRP A 23 -1.019 -0.734 2.516 1.00 0.00 H new ATOM 0 HA TRP A 23 1.720 -0.621 3.688 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.967 -1.113 5.042 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.600 -1.236 5.815 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.876 1.398 4.493 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.339 3.643 5.646 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.782 0.316 6.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.906 4.851 6.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.175 2.063 7.269 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.232 4.323 7.706 1.00 0.00 H new ATOM 332 N CYS A 24 1.830 -3.158 3.770 1.00 0.00 N ATOM 333 CA CYS A 24 2.061 -4.512 3.272 1.00 0.00 C ATOM 334 C CYS A 24 1.441 -5.594 4.156 1.00 0.00 C ATOM 335 O CYS A 24 1.380 -5.447 5.378 1.00 0.00 O ATOM 336 CB CYS A 24 3.568 -4.712 3.108 1.00 0.00 C ATOM 337 SG CYS A 24 4.275 -3.596 1.871 1.00 0.00 S ATOM 0 H CYS A 24 2.538 -2.807 4.415 1.00 0.00 H new ATOM 0 HA CYS A 24 1.561 -4.616 2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.061 -4.548 4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.767 -5.744 2.819 1.00 0.00 H new ATOM 342 N GLY A 25 1.003 -6.702 3.546 1.00 0.00 N ATOM 343 CA GLY A 25 0.397 -7.803 4.294 1.00 0.00 C ATOM 344 C GLY A 25 -0.156 -8.916 3.408 1.00 0.00 C ATOM 345 O GLY A 25 -0.087 -8.832 2.193 1.00 0.00 O ATOM 0 H GLY A 25 1.058 -6.857 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.141 -8.225 4.970 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.409 -7.409 4.913 1.00 0.00 H new ATOM 349 N SER A 26 -0.697 -9.981 4.007 1.00 0.00 N ATOM 350 CA SER A 26 -1.202 -11.155 3.276 1.00 0.00 C ATOM 351 C SER A 26 -2.657 -11.476 3.634 1.00 0.00 C ATOM 352 O SER A 26 -3.072 -12.632 3.570 1.00 0.00 O ATOM 353 CB SER A 26 -0.303 -12.364 3.561 1.00 0.00 C ATOM 354 OG SER A 26 -0.725 -13.480 2.808 1.00 0.00 O ATOM 0 H SER A 26 -0.799 -10.057 5.019 1.00 0.00 H new ATOM 0 HA SER A 26 -1.179 -10.922 2.211 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.731 -12.122 3.316 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.331 -12.603 4.624 1.00 0.00 H new ATOM 0 HG SER A 26 -1.703 -13.533 2.822 1.00 0.00 H new ATOM 360 N THR A 27 -3.409 -10.477 4.093 1.00 0.00 N ATOM 361 CA THR A 27 -4.720 -10.646 4.716 1.00 0.00 C ATOM 362 C THR A 27 -5.694 -9.606 4.163 1.00 0.00 C ATOM 363 O THR A 27 -5.260 -8.682 3.483 1.00 0.00 O ATOM 364 CB THR A 27 -4.567 -10.519 6.237 1.00 0.00 C ATOM 365 OG1 THR A 27 -4.214 -9.200 6.569 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.452 -11.420 6.777 1.00 0.00 C ATOM 0 H THR A 27 -3.115 -9.502 4.040 1.00 0.00 H new ATOM 0 HA THR A 27 -5.124 -11.632 4.488 1.00 0.00 H new ATOM 0 HB THR A 27 -5.522 -10.810 6.674 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.119 -9.122 7.541 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.378 -11.299 7.858 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.679 -12.460 6.543 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.504 -11.143 6.315 1.00 0.00 H new ATOM 374 N ASP A 28 -6.999 -9.748 4.419 1.00 0.00 N ATOM 375 CA ASP A 28 -8.076 -8.990 3.758 1.00 0.00 C ATOM 376 C ASP A 28 -7.752 -7.511 3.488 1.00 0.00 C ATOM 377 O ASP A 28 -7.424 -7.145 2.361 1.00 0.00 O ATOM 378 CB ASP A 28 -9.360 -9.154 4.583 1.00 0.00 C ATOM 379 CG ASP A 28 -10.520 -8.377 3.967 1.00 0.00 C ATOM 380 OD1 ASP A 28 -10.736 -8.561 2.748 1.00 0.00 O ATOM 381 OD2 ASP A 28 -11.144 -7.595 4.714 1.00 0.00 O ATOM 0 H ASP A 28 -7.349 -10.411 5.111 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.205 -9.409 2.760 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.621 -10.210 4.647 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.187 -8.806 5.601 1.00 0.00 H new ATOM 386 N GLU A 29 -7.762 -6.664 4.521 1.00 0.00 N ATOM 387 CA GLU A 29 -7.419 -5.235 4.427 1.00 0.00 C ATOM 388 C GLU A 29 -6.079 -4.977 3.711 1.00 0.00 C ATOM 389 O GLU A 29 -5.859 -3.909 3.132 1.00 0.00 O ATOM 390 CB GLU A 29 -7.362 -4.655 5.855 1.00 0.00 C ATOM 391 CG GLU A 29 -8.527 -3.716 6.180 1.00 0.00 C ATOM 392 CD GLU A 29 -8.350 -2.347 5.517 1.00 0.00 C ATOM 393 OE1 GLU A 29 -8.570 -2.275 4.288 1.00 0.00 O ATOM 394 OE2 GLU A 29 -7.985 -1.387 6.236 1.00 0.00 O ATOM 0 H GLU A 29 -8.013 -6.954 5.466 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.188 -4.748 3.828 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.357 -5.476 6.572 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.424 -4.115 5.982 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.462 -4.165 5.844 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.603 -3.591 7.260 1.00 0.00 H new ATOM 401 N TYR A 30 -5.187 -5.971 3.724 1.00 0.00 N ATOM 402 CA TYR A 30 -3.850 -5.900 3.166 1.00 0.00 C ATOM 403 C TYR A 30 -3.731 -6.537 1.779 1.00 0.00 C ATOM 404 O TYR A 30 -2.656 -6.455 1.194 1.00 0.00 O ATOM 405 CB TYR A 30 -2.860 -6.530 4.138 1.00 0.00 C ATOM 406 CG TYR A 30 -2.744 -5.749 5.423 1.00 0.00 C ATOM 407 CD1 TYR A 30 -1.823 -4.689 5.503 1.00 0.00 C ATOM 408 CD2 TYR A 30 -3.661 -5.964 6.468 1.00 0.00 C ATOM 409 CE1 TYR A 30 -1.831 -3.840 6.620 1.00 0.00 C ATOM 410 CE2 TYR A 30 -3.664 -5.113 7.587 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.758 -4.046 7.654 1.00 0.00 C ATOM 412 OH TYR A 30 -2.857 -3.146 8.663 1.00 0.00 O ATOM 0 H TYR A 30 -5.392 -6.879 4.141 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.617 -4.845 3.026 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.173 -7.550 4.362 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.880 -6.594 3.665 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.111 -4.529 4.707 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -4.363 -6.783 6.411 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.123 -3.027 6.684 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.363 -5.281 8.393 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.547 -3.438 9.295 1.00 0.00 H new ATOM 422 N CYS A 31 -4.783 -7.172 1.247 1.00 0.00 N ATOM 423 CA CYS A 31 -4.686 -7.885 -0.030 1.00 0.00 C ATOM 424 C CYS A 31 -5.931 -7.759 -0.926 1.00 0.00 C ATOM 425 O CYS A 31 -5.817 -7.847 -2.144 1.00 0.00 O ATOM 426 CB CYS A 31 -4.355 -9.358 0.260 1.00 0.00 C ATOM 427 SG CYS A 31 -3.664 -10.256 -1.160 1.00 0.00 S ATOM 0 H CYS A 31 -5.706 -7.206 1.680 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.890 -7.414 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.645 -9.404 1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.262 -9.865 0.591 1.00 0.00 H new ATOM 432 N SER A 32 -7.117 -7.513 -0.361 1.00 0.00 N ATOM 433 CA SER A 32 -8.370 -7.413 -1.109 1.00 0.00 C ATOM 434 C SER A 32 -8.449 -6.114 -1.901 1.00 0.00 C ATOM 435 O SER A 32 -9.141 -6.054 -2.918 1.00 0.00 O ATOM 436 CB SER A 32 -9.549 -7.512 -0.140 1.00 0.00 C ATOM 437 OG SER A 32 -9.511 -8.774 0.493 1.00 0.00 O ATOM 0 H SER A 32 -7.233 -7.376 0.643 1.00 0.00 H new ATOM 0 HA SER A 32 -8.409 -8.235 -1.823 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.496 -6.715 0.602 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.490 -7.386 -0.676 1.00 0.00 H new ATOM 0 HG SER A 32 -10.160 -8.792 1.227 1.00 0.00 H new