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= 0.863 K(o=0.86,f=-7.9!) USER MOD Single : A 6 GLN : amide:sc= 3.28 K(o=3.3,f=-16!) USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= 1.97 (180deg=1.5) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 15 ASN : amide:sc= 1.21 K(o=1.2,f=-0.14) USER MOD Single : A 19 SER OG : rot 180:sc= 0.885 USER MOD Single : A 20 GLN : amide:sc= 0.676 K(o=0.68,f=-4.3!) USER MOD Single : A 26 SER OG : rot -41:sc= 1.07 USER MOD Single : A 27 THR OG1 : rot 156:sc= 1.19 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 77:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.001 3.189 3.017 1.00 0.00 N ATOM 19 CA GLN A 2 4.132 2.298 2.715 1.00 0.00 C ATOM 20 C GLN A 2 4.054 1.630 1.329 1.00 0.00 C ATOM 21 O GLN A 2 5.067 1.121 0.847 1.00 0.00 O ATOM 22 CB GLN A 2 4.130 1.252 3.839 1.00 0.00 C ATOM 23 CG GLN A 2 5.141 0.091 3.822 1.00 0.00 C ATOM 24 CD GLN A 2 4.692 -0.991 4.807 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.512 -1.272 4.926 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.556 -1.644 5.555 1.00 0.00 N ATOM 0 HA GLN A 2 5.058 2.872 2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.269 1.787 4.778 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.133 0.812 3.868 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.216 -0.325 2.817 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.133 0.454 4.091 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.552 -1.436 5.483 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.230 -2.358 6.206 1.00 0.00 H new ATOM 35 N CYS A 3 2.898 1.622 0.660 1.00 0.00 N ATOM 36 CA CYS A 3 2.743 1.003 -0.660 1.00 0.00 C ATOM 37 C CYS A 3 1.489 1.490 -1.404 1.00 0.00 C ATOM 38 O CYS A 3 0.659 2.210 -0.851 1.00 0.00 O ATOM 39 CB CYS A 3 2.713 -0.522 -0.480 1.00 0.00 C ATOM 40 SG CYS A 3 1.333 -1.123 0.523 1.00 0.00 S ATOM 0 H CYS A 3 2.042 2.045 1.018 1.00 0.00 H new ATOM 0 HA CYS A 3 3.590 1.298 -1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.665 -0.992 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.648 -0.841 -0.020 1.00 0.00 H new ATOM 45 N GLY A 4 1.332 1.057 -2.658 1.00 0.00 N ATOM 46 CA GLY A 4 0.091 1.202 -3.412 1.00 0.00 C ATOM 47 C GLY A 4 -0.280 2.644 -3.759 1.00 0.00 C ATOM 48 O GLY A 4 0.555 3.549 -3.749 1.00 0.00 O ATOM 0 H GLY A 4 2.073 0.591 -3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.174 0.630 -4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.722 0.760 -2.836 1.00 0.00 H new ATOM 52 N ARG A 5 -1.542 2.853 -4.150 1.00 0.00 N ATOM 53 CA ARG A 5 -2.019 4.078 -4.792 1.00 0.00 C ATOM 54 C ARG A 5 -1.864 5.380 -3.992 1.00 0.00 C ATOM 55 O ARG A 5 -1.923 6.444 -4.597 1.00 0.00 O ATOM 56 CB ARG A 5 -3.439 3.867 -5.356 1.00 0.00 C ATOM 57 CG ARG A 5 -4.610 3.670 -4.372 1.00 0.00 C ATOM 58 CD ARG A 5 -4.799 2.232 -3.856 1.00 0.00 C ATOM 59 NE ARG A 5 -3.914 1.964 -2.721 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.557 0.806 -2.195 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.057 -0.356 -2.539 1.00 0.00 N ATOM 62 NH2 ARG A 5 -2.652 0.830 -1.265 1.00 0.00 N ATOM 0 H ARG A 5 -2.276 2.156 -4.025 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.331 4.254 -5.619 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.676 4.727 -5.982 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.408 2.995 -6.010 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.459 4.329 -3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.531 3.987 -4.861 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.836 2.082 -3.557 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.593 1.523 -4.658 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.516 2.789 -2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.775 -0.408 -3.261 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.728 -1.208 -2.084 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.248 1.719 -0.969 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.345 -0.040 -0.830 1.00 0.00 H new ATOM 76 N GLN A 6 -1.582 5.333 -2.685 1.00 0.00 N ATOM 77 CA GLN A 6 -1.201 6.522 -1.904 1.00 0.00 C ATOM 78 C GLN A 6 0.300 6.585 -1.565 1.00 0.00 C ATOM 79 O GLN A 6 0.743 7.551 -0.951 1.00 0.00 O ATOM 80 CB GLN A 6 -2.071 6.669 -0.647 1.00 0.00 C ATOM 81 CG GLN A 6 -1.996 5.478 0.312 1.00 0.00 C ATOM 82 CD GLN A 6 -2.934 4.364 -0.119 1.00 0.00 C ATOM 83 OE1 GLN A 6 -2.572 3.489 -0.904 1.00 0.00 O ATOM 84 NE2 GLN A 6 -4.166 4.386 0.350 1.00 0.00 N ATOM 0 H GLN A 6 -1.611 4.473 -2.137 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.392 7.377 -2.552 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.769 7.570 -0.113 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.108 6.811 -0.951 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.974 5.102 0.349 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.253 5.803 1.320 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.451 5.118 1.000 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.834 3.671 0.062 1.00 0.00 H new ATOM 93 N ALA A 7 1.103 5.604 -1.988 1.00 0.00 N ATOM 94 CA ALA A 7 2.561 5.669 -1.934 1.00 0.00 C ATOM 95 C ALA A 7 3.141 5.336 -3.316 1.00 0.00 C ATOM 96 O ALA A 7 3.814 4.323 -3.521 1.00 0.00 O ATOM 97 CB ALA A 7 3.083 4.754 -0.824 1.00 0.00 C ATOM 0 H ALA A 7 0.751 4.732 -2.382 1.00 0.00 H new ATOM 0 HA ALA A 7 2.889 6.678 -1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.171 4.808 -0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.674 5.074 0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.777 3.727 -1.025 1.00 0.00 H new ATOM 103 N GLY A 8 2.830 6.194 -4.295 1.00 0.00 N ATOM 104 CA GLY A 8 3.383 6.131 -5.648 1.00 0.00 C ATOM 105 C GLY A 8 3.061 4.851 -6.426 1.00 0.00 C ATOM 106 O GLY A 8 3.676 4.607 -7.458 1.00 0.00 O ATOM 0 H GLY A 8 2.175 6.965 -4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.012 6.985 -6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.466 6.236 -5.586 1.00 0.00 H new ATOM 110 N GLY A 9 2.153 4.001 -5.938 1.00 0.00 N ATOM 111 CA GLY A 9 1.925 2.689 -6.531 1.00 0.00 C ATOM 112 C GLY A 9 2.973 1.654 -6.115 1.00 0.00 C ATOM 113 O GLY A 9 2.970 0.550 -6.654 1.00 0.00 O ATOM 0 H GLY A 9 1.564 4.203 -5.130 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.936 2.333 -6.242 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.926 2.782 -7.617 1.00 0.00 H new ATOM 117 N LYS A 10 3.884 1.977 -5.183 1.00 0.00 N ATOM 118 CA LYS A 10 4.998 1.087 -4.851 1.00 0.00 C ATOM 119 C LYS A 10 4.503 -0.271 -4.346 1.00 0.00 C ATOM 120 O LYS A 10 3.567 -0.340 -3.551 1.00 0.00 O ATOM 121 CB LYS A 10 5.890 1.767 -3.806 1.00 0.00 C ATOM 122 CG LYS A 10 7.201 0.991 -3.616 1.00 0.00 C ATOM 123 CD LYS A 10 8.003 1.475 -2.404 1.00 0.00 C ATOM 124 CE LYS A 10 7.218 1.341 -1.094 1.00 0.00 C ATOM 125 NZ LYS A 10 6.833 -0.055 -0.772 1.00 0.00 N ATOM 0 H LYS A 10 3.868 2.846 -4.650 1.00 0.00 H new ATOM 0 HA LYS A 10 5.577 0.897 -5.755 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.109 2.788 -4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.360 1.831 -2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.977 -0.069 -3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.811 1.091 -4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.927 0.902 -2.331 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.285 2.518 -2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.819 1.741 -0.277 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.318 1.952 -1.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.141 -0.054 0.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.411 -0.501 -1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.677 -0.590 -0.483 1.00 0.00 H new ATOM 139 N LEU A 11 5.177 -1.343 -4.761 1.00 0.00 N ATOM 140 CA LEU A 11 4.872 -2.711 -4.351 1.00 0.00 C ATOM 141 C LEU A 11 5.343 -3.014 -2.915 1.00 0.00 C ATOM 142 O LEU A 11 5.859 -2.141 -2.206 1.00 0.00 O ATOM 143 CB LEU A 11 5.489 -3.683 -5.374 1.00 0.00 C ATOM 144 CG LEU A 11 5.084 -3.402 -6.831 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.700 -4.464 -7.737 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.568 -3.430 -7.016 1.00 0.00 C ATOM 0 H LEU A 11 5.966 -1.282 -5.405 1.00 0.00 H new ATOM 0 HA LEU A 11 3.790 -2.840 -4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.575 -3.636 -5.295 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.194 -4.700 -5.116 1.00 0.00 H new ATOM 0 HG LEU A 11 5.445 -2.406 -7.089 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.416 -4.269 -8.771 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.786 -4.434 -7.647 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.339 -5.449 -7.441 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.325 -3.227 -8.059 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.186 -4.412 -6.739 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.110 -2.671 -6.382 1.00 0.00 H new ATOM 158 N CYS A 12 5.150 -4.270 -2.501 1.00 0.00 N ATOM 159 CA CYS A 12 5.509 -4.822 -1.204 1.00 0.00 C ATOM 160 C CYS A 12 6.495 -5.990 -1.366 1.00 0.00 C ATOM 161 O CYS A 12 6.659 -6.498 -2.473 1.00 0.00 O ATOM 162 CB CYS A 12 4.207 -5.301 -0.565 1.00 0.00 C ATOM 163 SG CYS A 12 3.145 -3.942 -0.044 1.00 0.00 S ATOM 0 H CYS A 12 4.712 -4.966 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 12 6.002 -4.075 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.667 -5.926 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.439 -5.926 0.297 1.00 0.00 H new ATOM 168 N PRO A 13 7.161 -6.421 -0.283 1.00 0.00 N ATOM 169 CA PRO A 13 8.246 -7.388 -0.372 1.00 0.00 C ATOM 170 C PRO A 13 7.781 -8.843 -0.217 1.00 0.00 C ATOM 171 O PRO A 13 6.625 -9.132 0.111 1.00 0.00 O ATOM 172 CB PRO A 13 9.196 -6.984 0.760 1.00 0.00 C ATOM 173 CG PRO A 13 8.222 -6.532 1.846 1.00 0.00 C ATOM 174 CD PRO A 13 7.136 -5.815 1.041 1.00 0.00 C ATOM 0 HA PRO A 13 8.714 -7.366 -1.356 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.816 -7.818 1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.872 -6.183 0.459 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.820 -7.376 2.407 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.698 -5.867 2.567 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.159 -5.936 1.508 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.333 -4.744 0.985 1.00 0.00 H new ATOM 182 N ASN A 14 8.736 -9.758 -0.434 1.00 0.00 N ATOM 183 CA ASN A 14 8.647 -11.205 -0.238 1.00 0.00 C ATOM 184 C ASN A 14 7.541 -11.857 -1.078 1.00 0.00 C ATOM 185 O ASN A 14 7.821 -12.535 -2.060 1.00 0.00 O ATOM 186 CB ASN A 14 8.503 -11.517 1.263 1.00 0.00 C ATOM 187 CG ASN A 14 9.626 -10.909 2.083 1.00 0.00 C ATOM 188 OD1 ASN A 14 9.489 -9.840 2.652 1.00 0.00 O ATOM 189 ND2 ASN A 14 10.766 -11.564 2.159 1.00 0.00 N ATOM 0 H ASN A 14 9.657 -9.482 -0.776 1.00 0.00 H new ATOM 0 HA ASN A 14 9.574 -11.650 -0.599 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.546 -11.137 1.622 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.492 -12.597 1.409 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.542 -11.177 2.697 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.873 -12.458 1.680 1.00 0.00 H new ATOM 196 N ASN A 15 6.292 -11.653 -0.668 1.00 0.00 N ATOM 197 CA ASN A 15 5.088 -12.169 -1.314 1.00 0.00 C ATOM 198 C ASN A 15 3.829 -11.401 -0.855 1.00 0.00 C ATOM 199 O ASN A 15 2.720 -11.918 -0.978 1.00 0.00 O ATOM 200 CB ASN A 15 4.988 -13.685 -1.029 1.00 0.00 C ATOM 201 CG ASN A 15 4.271 -14.473 -2.118 1.00 0.00 C ATOM 202 OD1 ASN A 15 4.821 -15.384 -2.713 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.025 -14.164 -2.406 1.00 0.00 N ATOM 0 H ASN A 15 6.082 -11.098 0.162 1.00 0.00 H new ATOM 0 HA ASN A 15 5.153 -12.017 -2.391 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.993 -14.088 -0.905 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.466 -13.833 -0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.523 -14.686 -3.124 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.561 -13.403 -1.911 1.00 0.00 H new ATOM 210 N LEU A 16 3.963 -10.215 -0.248 1.00 0.00 N ATOM 211 CA LEU A 16 2.838 -9.591 0.433 1.00 0.00 C ATOM 212 C LEU A 16 1.972 -8.750 -0.509 1.00 0.00 C ATOM 213 O LEU A 16 2.410 -8.298 -1.564 1.00 0.00 O ATOM 214 CB LEU A 16 3.378 -8.734 1.582 1.00 0.00 C ATOM 215 CG LEU A 16 4.162 -9.524 2.640 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.643 -8.549 3.711 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.299 -10.579 3.330 1.00 0.00 C ATOM 0 H LEU A 16 4.831 -9.679 -0.218 1.00 0.00 H new ATOM 0 HA LEU A 16 2.190 -10.378 0.818 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.024 -7.959 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.543 -8.228 2.067 1.00 0.00 H new ATOM 0 HG LEU A 16 4.987 -10.026 2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.203 -9.092 4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.286 -7.796 3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.784 -8.061 4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.897 -11.111 4.069 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.458 -10.094 3.825 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.926 -11.285 2.589 1.00 0.00 H new ATOM 229 N CYS A 17 0.746 -8.494 -0.063 1.00 0.00 N ATOM 230 CA CYS A 17 -0.185 -7.562 -0.679 1.00 0.00 C ATOM 231 C CYS A 17 -0.097 -6.205 0.028 1.00 0.00 C ATOM 232 O CYS A 17 0.738 -5.995 0.907 1.00 0.00 O ATOM 233 CB CYS A 17 -1.603 -8.156 -0.662 1.00 0.00 C ATOM 234 SG CYS A 17 -2.623 -7.765 -2.107 1.00 0.00 S ATOM 0 H CYS A 17 0.363 -8.947 0.767 1.00 0.00 H new ATOM 0 HA CYS A 17 0.077 -7.397 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.524 -9.240 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.117 -7.802 0.232 1.00 0.00 H new ATOM 239 N CYS A 18 -0.951 -5.276 -0.387 1.00 0.00 N ATOM 240 CA CYS A 18 -0.940 -3.875 -0.004 1.00 0.00 C ATOM 241 C CYS A 18 -2.363 -3.374 0.276 1.00 0.00 C ATOM 242 O CYS A 18 -3.113 -3.122 -0.674 1.00 0.00 O ATOM 243 CB CYS A 18 -0.311 -3.059 -1.137 1.00 0.00 C ATOM 244 SG CYS A 18 -0.220 -1.289 -0.775 1.00 0.00 S ATOM 0 H CYS A 18 -1.709 -5.495 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.357 -3.758 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.693 -3.435 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.891 -3.208 -2.048 1.00 0.00 H new ATOM 249 N SER A 19 -2.712 -3.192 1.559 1.00 0.00 N ATOM 250 CA SER A 19 -3.974 -2.605 2.025 1.00 0.00 C ATOM 251 C SER A 19 -4.399 -1.463 1.127 1.00 0.00 C ATOM 252 O SER A 19 -3.555 -0.690 0.671 1.00 0.00 O ATOM 253 CB SER A 19 -3.809 -2.026 3.439 1.00 0.00 C ATOM 254 OG SER A 19 -4.867 -1.148 3.764 1.00 0.00 O ATOM 0 H SER A 19 -2.098 -3.461 2.328 1.00 0.00 H new ATOM 0 HA SER A 19 -4.720 -3.400 2.015 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.773 -2.839 4.164 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.860 -1.495 3.508 1.00 0.00 H new ATOM 0 HG SER A 19 -4.735 -0.797 4.670 1.00 0.00 H new ATOM 260 N GLN A 20 -5.704 -1.267 0.947 1.00 0.00 N ATOM 261 CA GLN A 20 -6.184 -0.099 0.223 1.00 0.00 C ATOM 262 C GLN A 20 -5.848 1.213 0.946 1.00 0.00 C ATOM 263 O GLN A 20 -5.885 2.271 0.320 1.00 0.00 O ATOM 264 CB GLN A 20 -7.667 -0.259 -0.130 1.00 0.00 C ATOM 265 CG GLN A 20 -7.921 -1.560 -0.914 1.00 0.00 C ATOM 266 CD GLN A 20 -7.014 -1.726 -2.134 1.00 0.00 C ATOM 267 OE1 GLN A 20 -6.684 -0.776 -2.837 1.00 0.00 O ATOM 268 NE2 GLN A 20 -6.514 -2.917 -2.407 1.00 0.00 N ATOM 0 H GLN A 20 -6.435 -1.892 1.287 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.647 -0.032 -0.723 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.262 -0.261 0.783 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.996 0.595 -0.723 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.778 -2.410 -0.247 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.961 -1.581 -1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.773 -3.722 -1.837 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.868 -3.032 -3.188 1.00 0.00 H new ATOM 277 N TRP A 21 -5.387 1.148 2.203 1.00 0.00 N ATOM 278 CA TRP A 21 -4.796 2.286 2.909 1.00 0.00 C ATOM 279 C TRP A 21 -3.284 2.445 2.714 1.00 0.00 C ATOM 280 O TRP A 21 -2.704 3.386 3.241 1.00 0.00 O ATOM 281 CB TRP A 21 -5.189 2.256 4.393 1.00 0.00 C ATOM 282 CG TRP A 21 -6.181 3.323 4.687 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.499 3.136 4.905 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.973 4.763 4.618 1.00 0.00 C ATOM 285 NE1 TRP A 21 -8.129 4.368 4.942 1.00 0.00 N ATOM 286 CE2 TRP A 21 -7.243 5.400 4.706 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.840 5.590 4.463 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -7.391 6.789 4.585 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.978 6.985 4.336 1.00 0.00 C ATOM 290 CH2 TRP A 21 -6.249 7.584 4.377 1.00 0.00 C ATOM 0 H TRP A 21 -5.416 0.294 2.761 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.217 3.180 2.449 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.608 1.282 4.645 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.303 2.393 5.013 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.984 2.179 5.030 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -9.125 4.497 5.121 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.855 5.147 4.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.369 7.243 4.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -4.100 7.600 4.206 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -6.349 8.652 4.249 1.00 0.00 H new ATOM 301 N GLY A 22 -2.626 1.585 1.936 1.00 0.00 N ATOM 302 CA GLY A 22 -1.233 1.809 1.551 1.00 0.00 C ATOM 303 C GLY A 22 -0.212 1.074 2.395 1.00 0.00 C ATOM 304 O GLY A 22 0.894 1.579 2.561 1.00 0.00 O ATOM 0 H GLY A 22 -3.034 0.729 1.561 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.106 1.510 0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.024 2.878 1.603 1.00 0.00 H new ATOM 308 N TRP A 23 -0.551 -0.101 2.921 1.00 0.00 N ATOM 309 CA TRP A 23 0.313 -0.809 3.861 1.00 0.00 C ATOM 310 C TRP A 23 0.450 -2.289 3.510 1.00 0.00 C ATOM 311 O TRP A 23 -0.514 -2.927 3.101 1.00 0.00 O ATOM 312 CB TRP A 23 -0.248 -0.586 5.259 1.00 0.00 C ATOM 313 CG TRP A 23 -0.283 0.856 5.657 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.338 1.693 5.541 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.797 1.659 6.211 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.019 2.908 6.114 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.286 2.939 6.551 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.156 1.424 6.477 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.080 3.929 7.147 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.972 2.411 7.064 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.434 3.663 7.404 1.00 0.00 C ATOM 0 H TRP A 23 -1.424 -0.585 2.710 1.00 0.00 H new ATOM 0 HA TRP A 23 1.328 -0.415 3.809 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.257 -0.994 5.308 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.355 -1.140 5.978 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.281 1.450 5.074 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.671 3.688 6.203 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.585 0.465 6.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.654 4.887 7.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.015 2.204 7.253 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.058 4.417 7.861 1.00 0.00 H new ATOM 332 N CYS A 24 1.661 -2.826 3.643 1.00 0.00 N ATOM 333 CA CYS A 24 2.056 -4.140 3.161 1.00 0.00 C ATOM 334 C CYS A 24 1.695 -5.238 4.157 1.00 0.00 C ATOM 335 O CYS A 24 2.153 -5.186 5.303 1.00 0.00 O ATOM 336 CB CYS A 24 3.568 -4.149 2.926 1.00 0.00 C ATOM 337 SG CYS A 24 4.133 -3.132 1.543 1.00 0.00 S ATOM 0 H CYS A 24 2.423 -2.334 4.110 1.00 0.00 H new ATOM 0 HA CYS A 24 1.520 -4.339 2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.064 -3.807 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.888 -5.177 2.756 1.00 0.00 H new ATOM 342 N GLY A 25 0.928 -6.238 3.712 1.00 0.00 N ATOM 343 CA GLY A 25 0.426 -7.310 4.570 1.00 0.00 C ATOM 344 C GLY A 25 0.151 -8.619 3.830 1.00 0.00 C ATOM 345 O GLY A 25 0.123 -8.659 2.604 1.00 0.00 O ATOM 0 H GLY A 25 0.637 -6.325 2.738 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.151 -7.497 5.362 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.493 -6.976 5.051 1.00 0.00 H new ATOM 349 N SER A 26 -0.059 -9.709 4.574 1.00 0.00 N ATOM 350 CA SER A 26 -0.199 -11.061 4.008 1.00 0.00 C ATOM 351 C SER A 26 -1.655 -11.516 3.896 1.00 0.00 C ATOM 352 O SER A 26 -1.907 -12.709 3.723 1.00 0.00 O ATOM 353 CB SER A 26 0.565 -12.069 4.875 1.00 0.00 C ATOM 354 OG SER A 26 0.593 -13.326 4.232 1.00 0.00 O ATOM 0 H SER A 26 -0.138 -9.682 5.591 1.00 0.00 H new ATOM 0 HA SER A 26 0.213 -11.019 3.000 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.582 -11.716 5.049 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.087 -12.159 5.851 1.00 0.00 H new ATOM 0 HG SER A 26 -0.282 -13.507 3.830 1.00 0.00 H new ATOM 360 N THR A 27 -2.605 -10.610 4.107 1.00 0.00 N ATOM 361 CA THR A 27 -3.967 -10.933 4.523 1.00 0.00 C ATOM 362 C THR A 27 -4.955 -10.048 3.767 1.00 0.00 C ATOM 363 O THR A 27 -4.562 -9.019 3.219 1.00 0.00 O ATOM 364 CB THR A 27 -4.048 -10.680 6.029 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.632 -9.362 6.287 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.076 -11.578 6.797 1.00 0.00 C ATOM 0 H THR A 27 -2.447 -9.609 3.991 1.00 0.00 H new ATOM 0 HA THR A 27 -4.217 -11.971 4.303 1.00 0.00 H new ATOM 0 HB THR A 27 -5.074 -10.873 6.341 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.026 -9.053 7.129 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.158 -11.374 7.865 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.320 -12.623 6.608 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.057 -11.377 6.466 1.00 0.00 H new ATOM 374 N ASP A 28 -6.234 -10.419 3.666 1.00 0.00 N ATOM 375 CA ASP A 28 -7.079 -9.770 2.659 1.00 0.00 C ATOM 376 C ASP A 28 -7.535 -8.359 3.050 1.00 0.00 C ATOM 377 O ASP A 28 -7.679 -7.493 2.189 1.00 0.00 O ATOM 378 CB ASP A 28 -8.261 -10.654 2.264 1.00 0.00 C ATOM 379 CG ASP A 28 -8.926 -10.098 1.004 1.00 0.00 C ATOM 380 OD1 ASP A 28 -8.178 -9.658 0.095 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.171 -10.096 0.947 1.00 0.00 O ATOM 0 H ASP A 28 -6.691 -11.129 4.238 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.444 -9.640 1.782 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.921 -11.674 2.087 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.984 -10.696 3.079 1.00 0.00 H new ATOM 386 N GLU A 29 -7.609 -8.048 4.342 1.00 0.00 N ATOM 387 CA GLU A 29 -7.727 -6.665 4.800 1.00 0.00 C ATOM 388 C GLU A 29 -6.445 -5.856 4.533 1.00 0.00 C ATOM 389 O GLU A 29 -6.458 -4.629 4.603 1.00 0.00 O ATOM 390 CB GLU A 29 -8.196 -6.627 6.266 1.00 0.00 C ATOM 391 CG GLU A 29 -7.148 -6.932 7.350 1.00 0.00 C ATOM 392 CD GLU A 29 -6.524 -8.331 7.289 1.00 0.00 C ATOM 393 OE1 GLU A 29 -7.076 -9.223 6.605 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.439 -8.498 7.893 1.00 0.00 O ATOM 0 H GLU A 29 -7.589 -8.738 5.093 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.496 -6.165 4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.607 -5.637 6.463 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.014 -7.339 6.377 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.350 -6.194 7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.613 -6.803 8.327 1.00 0.00 H new ATOM 401 N TYR A 30 -5.362 -6.528 4.123 1.00 0.00 N ATOM 402 CA TYR A 30 -4.181 -5.925 3.519 1.00 0.00 C ATOM 403 C TYR A 30 -4.058 -6.267 2.024 1.00 0.00 C ATOM 404 O TYR A 30 -3.004 -6.038 1.439 1.00 0.00 O ATOM 405 CB TYR A 30 -2.928 -6.351 4.292 1.00 0.00 C ATOM 406 CG TYR A 30 -2.747 -5.617 5.603 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.521 -5.961 6.724 1.00 0.00 C ATOM 408 CD2 TYR A 30 -1.816 -4.570 5.696 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.419 -5.213 7.910 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.708 -3.826 6.883 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.524 -4.137 7.982 1.00 0.00 C ATOM 412 OH TYR A 30 -2.482 -3.359 9.097 1.00 0.00 O ATOM 0 H TYR A 30 -5.288 -7.542 4.208 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.284 -4.842 3.582 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.979 -7.422 4.489 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.051 -6.183 3.667 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.196 -6.802 6.674 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.182 -4.336 4.854 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -4.029 -5.467 8.764 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.998 -3.015 6.950 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.806 -2.659 8.982 1.00 0.00 H new ATOM 422 N CYS A 31 -5.107 -6.794 1.382 1.00 0.00 N ATOM 423 CA CYS A 31 -5.095 -7.088 -0.047 1.00 0.00 C ATOM 424 C CYS A 31 -6.339 -6.490 -0.727 1.00 0.00 C ATOM 425 O CYS A 31 -6.266 -5.380 -1.256 1.00 0.00 O ATOM 426 CB CYS A 31 -4.913 -8.591 -0.279 1.00 0.00 C ATOM 427 SG CYS A 31 -4.208 -9.031 -1.890 1.00 0.00 S ATOM 0 H CYS A 31 -5.986 -7.027 1.843 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.239 -6.608 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.269 -8.990 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.882 -9.080 -0.176 1.00 0.00 H new ATOM 432 N SER A 32 -7.501 -7.152 -0.680 1.00 0.00 N ATOM 433 CA SER A 32 -8.730 -6.579 -1.233 1.00 0.00 C ATOM 434 C SER A 32 -9.222 -5.431 -0.360 1.00 0.00 C ATOM 435 O SER A 32 -9.416 -4.318 -0.851 1.00 0.00 O ATOM 436 CB SER A 32 -9.833 -7.631 -1.364 1.00 0.00 C ATOM 437 OG SER A 32 -9.333 -8.772 -2.023 1.00 0.00 O ATOM 0 H SER A 32 -7.614 -8.078 -0.268 1.00 0.00 H new ATOM 0 HA SER A 32 -8.494 -6.204 -2.229 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.205 -7.905 -0.377 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.676 -7.220 -1.920 1.00 0.00 H new ATOM 0 HG SER A 32 -8.791 -9.299 -1.399 1.00 0.00 H new