USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 Set 1.1: A 5 THR OG1 : rot 180:sc= 0.00991 USER MOD Set 1.2: A 10 TYR OH : rot -114:sc= 0.00654 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc=-0.00462 X(o=-0.0046,f=-0.22) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -77:sc= -0.22 USER MOD Single : A 11 SER OG : rot 88:sc= 1.06 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.212 K(o=-0.21,f=-2!) USER MOD Single : A 24 GLN : amide:sc= -0.0125 X(o=-0.013,f=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.232 K(o=-0.23,f=-2.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -13.913 -0.408 -16.985 1.00 0.00 N ATOM 2 CA HIS A 1 -14.493 -0.303 -15.657 1.00 0.00 C ATOM 3 C HIS A 1 -15.224 1.034 -15.520 1.00 0.00 C ATOM 4 O HIS A 1 -16.434 1.065 -15.304 1.00 0.00 O ATOM 5 CB HIS A 1 -13.425 -0.509 -14.580 1.00 0.00 C ATOM 6 CG HIS A 1 -13.146 -1.958 -14.261 1.00 0.00 C ATOM 7 ND1 HIS A 1 -13.900 -2.685 -13.357 1.00 0.00 N ATOM 8 CD2 HIS A 1 -12.189 -2.806 -14.735 1.00 0.00 C ATOM 9 CE1 HIS A 1 -13.410 -3.915 -13.297 1.00 0.00 C ATOM 10 NE2 HIS A 1 -12.349 -3.988 -14.151 1.00 0.00 N ATOM 0 H1 HIS A 1 -13.417 -1.317 -17.076 1.00 0.00 H new ATOM 0 H2 HIS A 1 -14.667 -0.352 -17.699 1.00 0.00 H new ATOM 0 H3 HIS A 1 -13.239 0.370 -17.132 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.228 -1.095 -15.514 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -12.499 -0.035 -14.905 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -13.740 -0.001 -13.668 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -11.430 -2.558 -15.462 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.785 -4.718 -12.680 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -11.773 -4.814 -14.314 1.00 0.00 H new ATOM 18 N SER A 2 -14.457 2.107 -15.651 1.00 0.00 N ATOM 19 CA SER A 2 -15.016 3.444 -15.544 1.00 0.00 C ATOM 20 C SER A 2 -15.910 3.735 -16.752 1.00 0.00 C ATOM 21 O SER A 2 -17.096 4.021 -16.595 1.00 0.00 O ATOM 22 CB SER A 2 -13.910 4.496 -15.437 1.00 0.00 C ATOM 23 OG SER A 2 -14.330 5.637 -14.693 1.00 0.00 O ATOM 0 H SER A 2 -13.453 2.077 -15.830 1.00 0.00 H new ATOM 0 HA SER A 2 -15.616 3.493 -14.635 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.034 4.055 -14.961 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.607 4.806 -16.437 1.00 0.00 H new ATOM 0 HG SER A 2 -13.596 6.285 -14.645 1.00 0.00 H new ATOM 29 N GLN A 3 -15.306 3.652 -17.928 1.00 0.00 N ATOM 30 CA GLN A 3 -16.033 3.902 -19.161 1.00 0.00 C ATOM 31 C GLN A 3 -15.313 3.251 -20.344 1.00 0.00 C ATOM 32 O GLN A 3 -14.219 3.671 -20.716 1.00 0.00 O ATOM 33 CB GLN A 3 -16.219 5.403 -19.392 1.00 0.00 C ATOM 34 CG GLN A 3 -17.697 5.750 -19.584 1.00 0.00 C ATOM 35 CD GLN A 3 -17.894 7.262 -19.713 1.00 0.00 C ATOM 36 OE1 GLN A 3 -17.343 8.051 -18.964 1.00 0.00 O ATOM 37 NE2 GLN A 3 -18.708 7.619 -20.702 1.00 0.00 N ATOM 0 H GLN A 3 -14.322 3.415 -18.053 1.00 0.00 H new ATOM 0 HA GLN A 3 -17.023 3.455 -19.073 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -15.819 5.957 -18.543 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -15.652 5.712 -20.270 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -18.078 5.253 -20.476 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -18.275 5.375 -18.739 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -19.137 6.906 -21.292 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -18.904 8.606 -20.870 1.00 0.00 H new ATOM 46 N GLY A 4 -15.957 2.235 -20.900 1.00 0.00 N ATOM 47 CA GLY A 4 -15.392 1.522 -22.033 1.00 0.00 C ATOM 48 C GLY A 4 -15.639 0.017 -21.911 1.00 0.00 C ATOM 49 O GLY A 4 -14.694 -0.767 -21.828 1.00 0.00 O ATOM 0 H GLY A 4 -16.864 1.889 -20.587 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.834 1.893 -22.958 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.321 1.715 -22.091 1.00 0.00 H new ATOM 53 N THR A 5 -16.914 -0.343 -21.904 1.00 0.00 N ATOM 54 CA THR A 5 -17.297 -1.740 -21.794 1.00 0.00 C ATOM 55 C THR A 5 -16.350 -2.619 -22.613 1.00 0.00 C ATOM 56 O THR A 5 -15.683 -2.136 -23.526 1.00 0.00 O ATOM 57 CB THR A 5 -18.761 -1.864 -22.220 1.00 0.00 C ATOM 58 OG1 THR A 5 -18.786 -1.326 -23.539 1.00 0.00 O ATOM 59 CG2 THR A 5 -19.683 -0.938 -21.423 1.00 0.00 C ATOM 0 H THR A 5 -17.695 0.309 -21.973 1.00 0.00 H new ATOM 0 HA THR A 5 -17.211 -2.093 -20.766 1.00 0.00 H new ATOM 0 HB THR A 5 -19.088 -2.896 -22.097 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.699 -1.369 -23.892 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.710 -1.065 -21.765 1.00 0.00 H new ATOM 0 HG22 THR A 5 -19.620 -1.186 -20.363 1.00 0.00 H new ATOM 0 HG23 THR A 5 -19.377 0.097 -21.573 1.00 0.00 H new ATOM 67 N PHE A 6 -16.321 -3.895 -22.256 1.00 0.00 N ATOM 68 CA PHE A 6 -15.466 -4.846 -22.946 1.00 0.00 C ATOM 69 C PHE A 6 -16.183 -5.449 -24.155 1.00 0.00 C ATOM 70 O PHE A 6 -15.637 -5.471 -25.258 1.00 0.00 O ATOM 71 CB PHE A 6 -15.143 -5.961 -21.950 1.00 0.00 C ATOM 72 CG PHE A 6 -14.741 -7.284 -22.607 1.00 0.00 C ATOM 73 CD1 PHE A 6 -13.696 -7.321 -23.476 1.00 0.00 C ATOM 74 CD2 PHE A 6 -15.428 -8.422 -22.320 1.00 0.00 C ATOM 75 CE1 PHE A 6 -13.322 -8.548 -24.085 1.00 0.00 C ATOM 76 CE2 PHE A 6 -15.054 -9.649 -22.929 1.00 0.00 C ATOM 77 CZ PHE A 6 -14.010 -9.686 -23.799 1.00 0.00 C ATOM 0 H PHE A 6 -16.876 -4.292 -21.498 1.00 0.00 H new ATOM 0 HA PHE A 6 -14.565 -4.347 -23.303 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.334 -5.630 -21.299 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -16.013 -6.131 -21.316 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.150 -6.417 -23.703 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -16.258 -8.393 -21.629 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.492 -8.578 -24.775 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.599 -10.553 -22.701 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.727 -10.619 -24.263 1.00 0.00 H new ATOM 87 N THR A 7 -17.394 -5.925 -23.908 1.00 0.00 N ATOM 88 CA THR A 7 -18.192 -6.528 -24.963 1.00 0.00 C ATOM 89 C THR A 7 -18.146 -5.664 -26.225 1.00 0.00 C ATOM 90 O THR A 7 -17.825 -4.479 -26.160 1.00 0.00 O ATOM 91 CB THR A 7 -19.607 -6.740 -24.424 1.00 0.00 C ATOM 92 OG1 THR A 7 -20.158 -7.739 -25.278 1.00 0.00 O ATOM 93 CG2 THR A 7 -20.507 -5.523 -24.645 1.00 0.00 C ATOM 0 H THR A 7 -17.843 -5.906 -22.992 1.00 0.00 H new ATOM 0 HA THR A 7 -17.792 -7.499 -25.256 1.00 0.00 H new ATOM 0 HB THR A 7 -19.559 -6.967 -23.359 1.00 0.00 H new ATOM 0 HG1 THR A 7 -21.076 -7.939 -24.998 1.00 0.00 H new ATOM 0 HG21 THR A 7 -21.500 -5.727 -24.244 1.00 0.00 H new ATOM 0 HG22 THR A 7 -20.081 -4.658 -24.137 1.00 0.00 H new ATOM 0 HG23 THR A 7 -20.583 -5.315 -25.712 1.00 0.00 H new ATOM 101 N SER A 8 -18.472 -6.292 -27.346 1.00 0.00 N ATOM 102 CA SER A 8 -18.472 -5.596 -28.621 1.00 0.00 C ATOM 103 C SER A 8 -17.046 -5.181 -28.991 1.00 0.00 C ATOM 104 O SER A 8 -16.135 -5.280 -28.171 1.00 0.00 O ATOM 105 CB SER A 8 -19.388 -4.371 -28.580 1.00 0.00 C ATOM 106 OG SER A 8 -18.716 -3.188 -29.005 1.00 0.00 O ATOM 0 H SER A 8 -18.738 -7.275 -27.397 1.00 0.00 H new ATOM 0 HA SER A 8 -18.854 -6.276 -29.382 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.255 -4.545 -29.218 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.762 -4.231 -27.566 1.00 0.00 H new ATOM 0 HG SER A 8 -18.135 -2.865 -28.285 1.00 0.00 H new ATOM 112 N ASP A 9 -16.899 -4.725 -30.226 1.00 0.00 N ATOM 113 CA ASP A 9 -15.600 -4.295 -30.714 1.00 0.00 C ATOM 114 C ASP A 9 -14.886 -3.499 -29.620 1.00 0.00 C ATOM 115 O ASP A 9 -15.312 -2.400 -29.269 1.00 0.00 O ATOM 116 CB ASP A 9 -15.744 -3.389 -31.939 1.00 0.00 C ATOM 117 CG ASP A 9 -16.030 -4.119 -33.253 1.00 0.00 C ATOM 118 OD1 ASP A 9 -16.900 -5.000 -33.318 1.00 0.00 O ATOM 119 OD2 ASP A 9 -15.305 -3.746 -34.253 1.00 0.00 O ATOM 0 H ASP A 9 -17.658 -4.644 -30.903 1.00 0.00 H new ATOM 0 HA ASP A 9 -15.032 -5.184 -30.987 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -16.549 -2.678 -31.753 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -14.827 -2.811 -32.054 1.00 0.00 H new ATOM 125 N TYR A 10 -13.812 -4.085 -29.111 1.00 0.00 N ATOM 126 CA TYR A 10 -13.036 -3.445 -28.063 1.00 0.00 C ATOM 127 C TYR A 10 -11.661 -4.102 -27.920 1.00 0.00 C ATOM 128 O TYR A 10 -11.552 -5.216 -27.411 1.00 0.00 O ATOM 129 CB TYR A 10 -13.824 -3.651 -26.768 1.00 0.00 C ATOM 130 CG TYR A 10 -14.708 -2.463 -26.382 1.00 0.00 C ATOM 131 CD1 TYR A 10 -14.190 -1.437 -25.618 1.00 0.00 C ATOM 132 CD2 TYR A 10 -16.023 -2.419 -26.798 1.00 0.00 C ATOM 133 CE1 TYR A 10 -15.022 -0.320 -25.255 1.00 0.00 C ATOM 134 CE2 TYR A 10 -16.855 -1.301 -26.434 1.00 0.00 C ATOM 135 CZ TYR A 10 -16.314 -0.307 -25.680 1.00 0.00 C ATOM 136 OH TYR A 10 -17.100 0.749 -25.337 1.00 0.00 O ATOM 0 H TYR A 10 -13.461 -4.996 -29.405 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.878 -2.391 -28.292 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.450 -4.537 -26.872 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.124 -3.849 -25.956 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.161 -1.472 -25.293 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.428 -3.222 -27.396 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -14.629 0.490 -24.658 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -17.886 -1.253 -26.753 1.00 0.00 H new ATOM 0 HH TYR A 10 -17.814 0.445 -24.738 1.00 0.00 H new ATOM 146 N SER A 11 -10.647 -3.383 -28.377 1.00 0.00 N ATOM 147 CA SER A 11 -9.284 -3.882 -28.306 1.00 0.00 C ATOM 148 C SER A 11 -8.424 -3.208 -29.377 1.00 0.00 C ATOM 149 O SER A 11 -7.388 -2.621 -29.067 1.00 0.00 O ATOM 150 CB SER A 11 -9.245 -5.402 -28.474 1.00 0.00 C ATOM 151 OG SER A 11 -9.284 -6.078 -27.220 1.00 0.00 O ATOM 0 H SER A 11 -10.742 -2.459 -28.798 1.00 0.00 H new ATOM 0 HA SER A 11 -8.882 -3.642 -27.322 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.090 -5.721 -29.085 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.339 -5.685 -29.010 1.00 0.00 H new ATOM 0 HG SER A 11 -10.216 -6.229 -26.959 1.00 0.00 H new ATOM 157 N LYS A 12 -8.884 -3.314 -30.615 1.00 0.00 N ATOM 158 CA LYS A 12 -8.170 -2.722 -31.733 1.00 0.00 C ATOM 159 C LYS A 12 -7.560 -1.390 -31.294 1.00 0.00 C ATOM 160 O LYS A 12 -6.350 -1.192 -31.401 1.00 0.00 O ATOM 161 CB LYS A 12 -9.085 -2.608 -32.953 1.00 0.00 C ATOM 162 CG LYS A 12 -8.574 -3.475 -34.105 1.00 0.00 C ATOM 163 CD LYS A 12 -9.714 -3.858 -35.051 1.00 0.00 C ATOM 164 CE LYS A 12 -9.284 -4.974 -36.005 1.00 0.00 C ATOM 165 NZ LYS A 12 -8.726 -4.404 -37.251 1.00 0.00 N ATOM 0 H LYS A 12 -9.743 -3.802 -30.868 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.345 -3.364 -32.042 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.096 -2.914 -32.684 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.142 -1.568 -33.274 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.804 -2.936 -34.657 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.108 -4.377 -33.707 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.578 -4.183 -34.472 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.025 -2.984 -35.624 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.539 -5.606 -35.522 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.138 -5.609 -36.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.439 -5.175 -37.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.448 -3.819 -37.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.898 -3.817 -37.024 1.00 0.00 H new ATOM 178 N TYR A 13 -8.424 -0.510 -30.811 1.00 0.00 N ATOM 179 CA TYR A 13 -7.986 0.798 -30.356 1.00 0.00 C ATOM 180 C TYR A 13 -8.327 1.008 -28.879 1.00 0.00 C ATOM 181 O TYR A 13 -8.973 1.992 -28.521 1.00 0.00 O ATOM 182 CB TYR A 13 -8.759 1.818 -31.195 1.00 0.00 C ATOM 183 CG TYR A 13 -10.277 1.740 -31.025 1.00 0.00 C ATOM 184 CD1 TYR A 13 -11.002 0.795 -31.722 1.00 0.00 C ATOM 185 CD2 TYR A 13 -10.922 2.615 -30.175 1.00 0.00 C ATOM 186 CE1 TYR A 13 -12.431 0.721 -31.563 1.00 0.00 C ATOM 187 CE2 TYR A 13 -12.351 2.542 -30.016 1.00 0.00 C ATOM 188 CZ TYR A 13 -13.035 1.599 -30.717 1.00 0.00 C ATOM 189 OH TYR A 13 -14.385 1.530 -30.566 1.00 0.00 O ATOM 0 H TYR A 13 -9.426 -0.677 -30.725 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.906 0.899 -30.465 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.425 2.821 -30.928 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.513 1.669 -32.246 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.497 0.110 -32.387 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.355 3.354 -29.629 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.010 -0.014 -32.102 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.868 3.221 -29.355 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.679 2.216 -29.931 1.00 0.00 H new ATOM 199 N LEU A 14 -7.877 0.067 -28.061 1.00 0.00 N ATOM 200 CA LEU A 14 -8.126 0.137 -26.632 1.00 0.00 C ATOM 201 C LEU A 14 -7.327 1.296 -26.035 1.00 0.00 C ATOM 202 O LEU A 14 -6.144 1.458 -26.332 1.00 0.00 O ATOM 203 CB LEU A 14 -7.838 -1.213 -25.972 1.00 0.00 C ATOM 204 CG LEU A 14 -8.779 -1.618 -24.835 1.00 0.00 C ATOM 205 CD1 LEU A 14 -10.241 -1.414 -25.235 1.00 0.00 C ATOM 206 CD2 LEU A 14 -8.504 -3.053 -24.381 1.00 0.00 C ATOM 0 H LEU A 14 -7.342 -0.748 -28.361 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.179 0.343 -26.438 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.875 -1.986 -26.740 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.819 -1.196 -25.585 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.585 -0.968 -23.982 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.889 -1.709 -24.410 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.410 -0.363 -25.471 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.467 -2.024 -26.110 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.186 -3.316 -23.572 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.654 -3.735 -25.218 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.476 -3.132 -24.028 1.00 0.00 H new ATOM 218 N ASP A 15 -8.004 2.074 -25.203 1.00 0.00 N ATOM 219 CA ASP A 15 -7.372 3.214 -24.561 1.00 0.00 C ATOM 220 C ASP A 15 -6.101 2.751 -23.846 1.00 0.00 C ATOM 221 O ASP A 15 -5.938 1.564 -23.569 1.00 0.00 O ATOM 222 CB ASP A 15 -8.298 3.844 -23.519 1.00 0.00 C ATOM 223 CG ASP A 15 -9.025 5.109 -23.980 1.00 0.00 C ATOM 224 OD1 ASP A 15 -10.146 5.045 -24.506 1.00 0.00 O ATOM 225 OD2 ASP A 15 -8.384 6.210 -23.778 1.00 0.00 O ATOM 0 H ASP A 15 -8.985 1.937 -24.959 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.143 3.950 -25.331 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.041 3.104 -23.221 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.712 4.083 -22.631 1.00 0.00 H new ATOM 231 N SER A 16 -5.233 3.713 -23.567 1.00 0.00 N ATOM 232 CA SER A 16 -3.982 3.419 -22.889 1.00 0.00 C ATOM 233 C SER A 16 -3.125 2.490 -23.752 1.00 0.00 C ATOM 234 O SER A 16 -3.537 1.375 -24.067 1.00 0.00 O ATOM 235 CB SER A 16 -4.234 2.787 -21.518 1.00 0.00 C ATOM 236 OG SER A 16 -4.987 3.645 -20.665 1.00 0.00 O ATOM 0 H SER A 16 -5.372 4.697 -23.798 1.00 0.00 H new ATOM 0 HA SER A 16 -3.448 4.357 -22.734 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.766 1.844 -21.646 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.280 2.553 -21.046 1.00 0.00 H new ATOM 0 HG SER A 16 -5.128 3.205 -19.801 1.00 0.00 H new ATOM 242 N ARG A 17 -1.949 2.985 -24.109 1.00 0.00 N ATOM 243 CA ARG A 17 -1.031 2.214 -24.929 1.00 0.00 C ATOM 244 C ARG A 17 0.415 2.491 -24.511 1.00 0.00 C ATOM 245 O ARG A 17 1.155 1.568 -24.174 1.00 0.00 O ATOM 246 CB ARG A 17 -1.199 2.553 -26.412 1.00 0.00 C ATOM 247 CG ARG A 17 -0.732 1.395 -27.295 1.00 0.00 C ATOM 248 CD ARG A 17 -1.635 1.240 -28.521 1.00 0.00 C ATOM 249 NE ARG A 17 -0.875 0.632 -29.636 1.00 0.00 N ATOM 250 CZ ARG A 17 -0.444 -0.647 -29.649 1.00 0.00 C ATOM 251 NH1 ARG A 17 -0.694 -1.465 -28.605 1.00 0.00 N ATOM 252 NH2 ARG A 17 0.227 -1.085 -30.698 1.00 0.00 N ATOM 0 H ARG A 17 -1.611 3.911 -23.845 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.260 1.159 -24.781 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.245 2.776 -26.622 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.628 3.450 -26.651 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.295 1.569 -27.615 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.734 0.470 -26.718 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.494 0.617 -28.273 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.023 2.213 -28.822 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.664 1.216 -30.445 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.212 -1.118 -27.798 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.365 -2.430 -28.623 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.412 -0.460 -31.482 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.560 -2.049 -30.724 1.00 0.00 H new ATOM 265 N ARG A 18 0.773 3.766 -24.546 1.00 0.00 N ATOM 266 CA ARG A 18 2.117 4.176 -24.175 1.00 0.00 C ATOM 267 C ARG A 18 2.560 3.452 -22.901 1.00 0.00 C ATOM 268 O ARG A 18 3.575 2.757 -22.899 1.00 0.00 O ATOM 269 CB ARG A 18 2.189 5.687 -23.946 1.00 0.00 C ATOM 270 CG ARG A 18 3.273 6.323 -24.817 1.00 0.00 C ATOM 271 CD ARG A 18 3.566 7.756 -24.369 1.00 0.00 C ATOM 272 NE ARG A 18 3.185 8.708 -25.436 1.00 0.00 N ATOM 273 CZ ARG A 18 4.002 9.084 -26.443 1.00 0.00 C ATOM 274 NH1 ARG A 18 5.256 8.591 -26.528 1.00 0.00 N ATOM 275 NH2 ARG A 18 3.557 9.942 -27.342 1.00 0.00 N ATOM 0 H ARG A 18 0.156 4.529 -24.825 1.00 0.00 H new ATOM 0 HA ARG A 18 2.783 3.913 -24.997 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.224 6.139 -24.173 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.397 5.890 -22.895 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.184 5.728 -24.762 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.954 6.322 -25.859 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.014 7.980 -23.456 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.625 7.863 -24.136 1.00 0.00 H new ATOM 0 HE ARG A 18 2.246 9.105 -25.409 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.592 7.929 -25.828 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.867 8.880 -27.292 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.609 10.311 -27.270 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.161 10.236 -28.109 1.00 0.00 H new ATOM 288 N ALA A 19 1.777 3.641 -21.849 1.00 0.00 N ATOM 289 CA ALA A 19 2.076 3.015 -20.573 1.00 0.00 C ATOM 290 C ALA A 19 2.033 1.494 -20.733 1.00 0.00 C ATOM 291 O ALA A 19 2.511 0.957 -21.731 1.00 0.00 O ATOM 292 CB ALA A 19 1.091 3.518 -19.515 1.00 0.00 C ATOM 0 H ALA A 19 0.936 4.219 -21.854 1.00 0.00 H new ATOM 0 HA ALA A 19 3.079 3.283 -20.240 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.315 3.049 -18.557 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.181 4.600 -19.419 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.074 3.264 -19.815 1.00 0.00 H new ATOM 298 N GLN A 20 1.455 0.842 -19.735 1.00 0.00 N ATOM 299 CA GLN A 20 1.343 -0.607 -19.752 1.00 0.00 C ATOM 300 C GLN A 20 2.718 -1.248 -19.552 1.00 0.00 C ATOM 301 O GLN A 20 3.473 -0.842 -18.669 1.00 0.00 O ATOM 302 CB GLN A 20 0.696 -1.091 -21.051 1.00 0.00 C ATOM 303 CG GLN A 20 0.100 -2.490 -20.879 1.00 0.00 C ATOM 304 CD GLN A 20 0.159 -3.276 -22.191 1.00 0.00 C ATOM 305 OE1 GLN A 20 1.099 -3.178 -22.962 1.00 0.00 O ATOM 306 NE2 GLN A 20 -0.896 -4.059 -22.399 1.00 0.00 N ATOM 0 H GLN A 20 1.059 1.291 -18.909 1.00 0.00 H new ATOM 0 HA GLN A 20 0.698 -0.912 -18.928 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.085 -0.394 -21.354 1.00 0.00 H new ATOM 0 HB3 GLN A 20 1.439 -1.104 -21.849 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.645 -3.028 -20.103 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.934 -2.410 -20.545 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.649 -4.094 -21.712 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.952 -4.625 -23.246 1.00 0.00 H new ATOM 315 N ASP A 21 3.001 -2.238 -20.385 1.00 0.00 N ATOM 316 CA ASP A 21 4.271 -2.939 -20.310 1.00 0.00 C ATOM 317 C ASP A 21 5.413 -1.921 -20.335 1.00 0.00 C ATOM 318 O ASP A 21 6.530 -2.225 -19.921 1.00 0.00 O ATOM 319 CB ASP A 21 4.452 -3.881 -21.503 1.00 0.00 C ATOM 320 CG ASP A 21 4.849 -5.313 -21.141 1.00 0.00 C ATOM 321 OD1 ASP A 21 5.734 -5.538 -20.302 1.00 0.00 O ATOM 322 OD2 ASP A 21 4.199 -6.234 -21.769 1.00 0.00 O ATOM 0 H ASP A 21 2.372 -2.572 -21.116 1.00 0.00 H new ATOM 0 HA ASP A 21 4.282 -3.519 -19.387 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.521 -3.910 -22.068 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.213 -3.465 -22.163 1.00 0.00 H new ATOM 328 N PHE A 22 5.092 -0.732 -20.826 1.00 0.00 N ATOM 329 CA PHE A 22 6.077 0.333 -20.910 1.00 0.00 C ATOM 330 C PHE A 22 6.287 0.995 -19.547 1.00 0.00 C ATOM 331 O PHE A 22 7.337 1.583 -19.293 1.00 0.00 O ATOM 332 CB PHE A 22 5.529 1.372 -21.890 1.00 0.00 C ATOM 333 CG PHE A 22 6.567 1.900 -22.883 1.00 0.00 C ATOM 334 CD1 PHE A 22 7.466 1.047 -23.444 1.00 0.00 C ATOM 335 CD2 PHE A 22 6.591 3.221 -23.204 1.00 0.00 C ATOM 336 CE1 PHE A 22 8.430 1.537 -24.365 1.00 0.00 C ATOM 337 CE2 PHE A 22 7.554 3.711 -24.125 1.00 0.00 C ATOM 338 CZ PHE A 22 8.453 2.858 -24.686 1.00 0.00 C ATOM 0 H PHE A 22 4.164 -0.483 -21.169 1.00 0.00 H new ATOM 0 HA PHE A 22 7.035 -0.071 -21.238 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.701 0.931 -22.446 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.123 2.211 -21.325 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.447 -0.002 -23.189 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.877 3.898 -22.758 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.144 0.860 -24.810 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.573 4.760 -24.380 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.186 3.230 -25.387 1.00 0.00 H new ATOM 348 N VAL A 23 5.270 0.878 -18.705 1.00 0.00 N ATOM 349 CA VAL A 23 5.330 1.458 -17.374 1.00 0.00 C ATOM 350 C VAL A 23 6.563 0.922 -16.644 1.00 0.00 C ATOM 351 O VAL A 23 7.012 1.511 -15.662 1.00 0.00 O ATOM 352 CB VAL A 23 4.025 1.183 -16.625 1.00 0.00 C ATOM 353 CG1 VAL A 23 4.100 1.698 -15.186 1.00 0.00 C ATOM 354 CG2 VAL A 23 2.831 1.791 -17.363 1.00 0.00 C ATOM 0 H VAL A 23 4.400 0.390 -18.919 1.00 0.00 H new ATOM 0 HA VAL A 23 5.433 2.541 -17.433 1.00 0.00 H new ATOM 0 HB VAL A 23 3.881 0.103 -16.587 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.160 1.490 -14.676 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.915 1.198 -14.663 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.279 2.773 -15.193 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.916 1.581 -16.809 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.965 2.869 -17.446 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.760 1.356 -18.360 1.00 0.00 H new ATOM 364 N GLN A 24 7.075 -0.190 -17.151 1.00 0.00 N ATOM 365 CA GLN A 24 8.247 -0.812 -16.559 1.00 0.00 C ATOM 366 C GLN A 24 9.517 -0.087 -17.010 1.00 0.00 C ATOM 367 O GLN A 24 10.625 -0.577 -16.796 1.00 0.00 O ATOM 368 CB GLN A 24 8.313 -2.300 -16.907 1.00 0.00 C ATOM 369 CG GLN A 24 7.748 -3.155 -15.771 1.00 0.00 C ATOM 370 CD GLN A 24 7.628 -4.620 -16.194 1.00 0.00 C ATOM 371 OE1 GLN A 24 8.588 -5.259 -16.592 1.00 0.00 O ATOM 372 NE2 GLN A 24 6.398 -5.116 -16.085 1.00 0.00 N ATOM 0 H GLN A 24 6.700 -0.676 -17.965 1.00 0.00 H new ATOM 0 HA GLN A 24 8.170 -0.729 -15.475 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.752 -2.488 -17.822 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.347 -2.586 -17.102 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.394 -3.077 -14.897 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.769 -2.776 -15.478 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.639 -4.526 -15.744 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.215 -6.086 -16.342 1.00 0.00 H new ATOM 381 N TRP A 25 9.314 1.068 -17.625 1.00 0.00 N ATOM 382 CA TRP A 25 10.429 1.865 -18.108 1.00 0.00 C ATOM 383 C TRP A 25 10.262 3.287 -17.569 1.00 0.00 C ATOM 384 O TRP A 25 11.200 3.860 -17.017 1.00 0.00 O ATOM 385 CB TRP A 25 10.522 1.812 -19.634 1.00 0.00 C ATOM 386 CG TRP A 25 11.694 2.605 -20.215 1.00 0.00 C ATOM 387 CD1 TRP A 25 13.004 2.364 -20.073 1.00 0.00 C ATOM 388 CD2 TRP A 25 11.608 3.786 -21.040 1.00 0.00 C ATOM 389 NE1 TRP A 25 13.766 3.299 -20.744 1.00 0.00 N ATOM 390 CE2 TRP A 25 12.890 4.191 -21.351 1.00 0.00 C ATOM 391 CE3 TRP A 25 10.484 4.488 -21.509 1.00 0.00 C ATOM 392 CZ2 TRP A 25 13.169 5.312 -22.142 1.00 0.00 C ATOM 393 CZ3 TRP A 25 10.780 5.606 -22.299 1.00 0.00 C ATOM 394 CH2 TRP A 25 12.065 6.027 -22.621 1.00 0.00 C ATOM 0 H TRP A 25 8.394 1.472 -17.800 1.00 0.00 H new ATOM 0 HA TRP A 25 11.375 1.463 -17.745 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.611 0.771 -19.946 1.00 0.00 H new ATOM 0 HB3 TRP A 25 9.593 2.194 -20.058 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.413 1.541 -19.505 1.00 0.00 H new ATOM 0 HE1 TRP A 25 14.785 3.330 -20.787 1.00 0.00 H new ATOM 0 HE3 TRP A 25 9.472 4.189 -21.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.182 5.609 -22.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 9.952 6.181 -22.685 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.211 6.901 -23.238 1.00 0.00 H new ATOM 405 N LEU A 26 9.061 3.816 -17.747 1.00 0.00 N ATOM 406 CA LEU A 26 8.758 5.161 -17.286 1.00 0.00 C ATOM 407 C LEU A 26 8.730 5.175 -15.756 1.00 0.00 C ATOM 408 O LEU A 26 8.821 6.236 -15.140 1.00 0.00 O ATOM 409 CB LEU A 26 7.468 5.671 -17.930 1.00 0.00 C ATOM 410 CG LEU A 26 7.421 5.634 -19.459 1.00 0.00 C ATOM 411 CD1 LEU A 26 8.734 6.141 -20.060 1.00 0.00 C ATOM 412 CD2 LEU A 26 7.063 4.235 -19.963 1.00 0.00 C ATOM 0 H LEU A 26 8.285 3.338 -18.205 1.00 0.00 H new ATOM 0 HA LEU A 26 9.537 5.856 -17.598 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.636 5.081 -17.546 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.305 6.699 -17.606 1.00 0.00 H new ATOM 0 HG LEU A 26 6.632 6.308 -19.793 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.674 6.104 -21.148 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.908 7.169 -19.740 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.557 5.512 -19.720 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.036 4.237 -21.053 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.812 3.522 -19.619 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.085 3.948 -19.577 1.00 0.00 H new ATOM 424 N MET A 27 8.603 3.986 -15.187 1.00 0.00 N ATOM 425 CA MET A 27 8.561 3.849 -13.741 1.00 0.00 C ATOM 426 C MET A 27 8.712 2.384 -13.324 1.00 0.00 C ATOM 427 O MET A 27 7.838 1.832 -12.658 1.00 0.00 O ATOM 428 CB MET A 27 7.233 4.396 -13.214 1.00 0.00 C ATOM 429 CG MET A 27 7.322 5.902 -12.959 1.00 0.00 C ATOM 430 SD MET A 27 6.233 6.360 -11.621 1.00 0.00 S ATOM 431 CE MET A 27 4.762 6.768 -12.546 1.00 0.00 C ATOM 0 H MET A 27 8.528 3.108 -15.701 1.00 0.00 H new ATOM 0 HA MET A 27 9.391 4.415 -13.317 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.440 4.192 -13.934 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.965 3.883 -12.291 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.348 6.178 -12.715 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.052 6.449 -13.862 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.974 7.078 -11.859 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.981 7.582 -13.237 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.431 5.894 -13.107 1.00 0.00 H new ATOM 441 N ASN A 28 9.826 1.797 -13.735 1.00 0.00 N ATOM 442 CA ASN A 28 10.102 0.407 -13.413 1.00 0.00 C ATOM 443 C ASN A 28 9.684 0.131 -11.967 1.00 0.00 C ATOM 444 O ASN A 28 9.591 1.052 -11.157 1.00 0.00 O ATOM 445 CB ASN A 28 11.595 0.099 -13.541 1.00 0.00 C ATOM 446 CG ASN A 28 11.818 -1.287 -14.149 1.00 0.00 C ATOM 447 OD1 ASN A 28 10.925 -2.115 -14.217 1.00 0.00 O ATOM 448 ND2 ASN A 28 13.058 -1.494 -14.585 1.00 0.00 N ATOM 0 H ASN A 28 10.548 2.258 -14.288 1.00 0.00 H new ATOM 0 HA ASN A 28 9.544 -0.219 -14.109 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.074 0.855 -14.164 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.066 0.150 -12.559 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.308 -2.389 -15.006 1.00 0.00 H new ATOM 0 HD22 ASN A 28 13.759 -0.758 -14.498 1.00 0.00 H new ATOM 455 N THR A 29 9.443 -1.142 -11.688 1.00 0.00 N ATOM 456 CA THR A 29 9.037 -1.551 -10.354 1.00 0.00 C ATOM 457 C THR A 29 8.109 -0.505 -9.735 1.00 0.00 C ATOM 458 O THR A 29 7.834 -0.546 -8.536 1.00 0.00 O ATOM 459 CB THR A 29 10.302 -1.804 -9.532 1.00 0.00 C ATOM 460 OG1 THR A 29 11.300 -2.089 -10.508 1.00 0.00 O ATOM 461 CG2 THR A 29 10.215 -3.087 -8.703 1.00 0.00 C ATOM 0 H THR A 29 9.521 -1.903 -12.363 1.00 0.00 H new ATOM 0 HA THR A 29 8.460 -2.475 -10.382 1.00 0.00 H new ATOM 0 HB THR A 29 10.480 -0.956 -8.871 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.154 -2.264 -10.061 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.138 -3.219 -8.139 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.375 -3.018 -8.012 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.070 -3.940 -9.366 1.00 0.00 H new TER 469 THR A 29