USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 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= 0.0605 USER MOD Set 1.2: A 10 TYR OH : rot 58:sc= 0.0607 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 150:sc= 0.022 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00156 USER MOD Single : A 8 SER OG : rot 180:sc= -0.256 USER MOD Single : A 11 SER OG : rot 180:sc= 0 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= 0.172 USER MOD Single : A 20 GLN : amide:sc= -0.755 K(o=-0.76,f=-4.4!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 MET CE :methyl -172:sc= -0.0563 (180deg=-0.164) USER MOD Single : A 28 ASN : amide:sc= -1.3! C(o=-1.3!,f=-3.5!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -17.564 -3.378 -23.200 1.00 0.00 N ATOM 2 CA HIS A 1 -16.337 -2.608 -23.083 1.00 0.00 C ATOM 3 C HIS A 1 -15.958 -2.467 -21.608 1.00 0.00 C ATOM 4 O HIS A 1 -16.825 -2.280 -20.756 1.00 0.00 O ATOM 5 CB HIS A 1 -16.473 -1.258 -23.791 1.00 0.00 C ATOM 6 CG HIS A 1 -17.539 -0.363 -23.207 1.00 0.00 C ATOM 7 ND1 HIS A 1 -18.841 -0.340 -23.678 1.00 0.00 N ATOM 8 CD2 HIS A 1 -17.484 0.540 -22.185 1.00 0.00 C ATOM 9 CE1 HIS A 1 -19.528 0.541 -22.965 1.00 0.00 C ATOM 10 NE2 HIS A 1 -18.685 1.085 -22.041 1.00 0.00 N ATOM 0 H1 HIS A 1 -18.087 -3.071 -24.045 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.333 -4.389 -23.284 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.151 -3.226 -22.355 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.524 -3.135 -23.583 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -15.515 -0.740 -23.750 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -16.696 -1.432 -24.844 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -16.611 0.772 -21.594 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -20.572 0.785 -23.093 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -18.937 1.794 -21.352 1.00 0.00 H new ATOM 18 N SER A 2 -14.662 -2.564 -21.351 1.00 0.00 N ATOM 19 CA SER A 2 -14.158 -2.451 -19.993 1.00 0.00 C ATOM 20 C SER A 2 -14.726 -3.577 -19.128 1.00 0.00 C ATOM 21 O SER A 2 -15.799 -3.434 -18.543 1.00 0.00 O ATOM 22 CB SER A 2 -14.506 -1.089 -19.388 1.00 0.00 C ATOM 23 OG SER A 2 -13.401 -0.513 -18.697 1.00 0.00 O ATOM 0 H SER A 2 -13.946 -2.720 -22.060 1.00 0.00 H new ATOM 0 HA SER A 2 -13.072 -2.538 -20.023 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.831 -0.413 -20.179 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.345 -1.201 -18.701 1.00 0.00 H new ATOM 0 HG SER A 2 -13.663 0.356 -18.327 1.00 0.00 H new ATOM 29 N GLN A 3 -13.982 -4.672 -19.074 1.00 0.00 N ATOM 30 CA GLN A 3 -14.398 -5.822 -18.289 1.00 0.00 C ATOM 31 C GLN A 3 -13.983 -5.646 -16.827 1.00 0.00 C ATOM 32 O GLN A 3 -13.140 -4.807 -16.514 1.00 0.00 O ATOM 33 CB GLN A 3 -13.826 -7.117 -18.869 1.00 0.00 C ATOM 34 CG GLN A 3 -14.937 -7.995 -19.449 1.00 0.00 C ATOM 35 CD GLN A 3 -14.377 -9.329 -19.947 1.00 0.00 C ATOM 36 OE1 GLN A 3 -13.192 -9.606 -19.861 1.00 0.00 O ATOM 37 NE2 GLN A 3 -15.294 -10.139 -20.471 1.00 0.00 N ATOM 0 H GLN A 3 -13.093 -4.787 -19.561 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.485 -5.892 -18.331 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -13.100 -6.882 -19.647 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -13.294 -7.664 -18.091 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -15.697 -8.176 -18.689 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -15.427 -7.473 -20.271 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -16.270 -9.845 -20.513 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -15.021 -11.053 -20.831 1.00 0.00 H new ATOM 46 N GLY A 4 -14.596 -6.450 -15.971 1.00 0.00 N ATOM 47 CA GLY A 4 -14.300 -6.394 -14.549 1.00 0.00 C ATOM 48 C GLY A 4 -15.165 -5.343 -13.851 1.00 0.00 C ATOM 49 O GLY A 4 -15.050 -4.151 -14.133 1.00 0.00 O ATOM 0 H GLY A 4 -15.296 -7.144 -16.234 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.474 -7.371 -14.099 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.246 -6.159 -14.402 1.00 0.00 H new ATOM 53 N THR A 5 -16.013 -5.822 -12.952 1.00 0.00 N ATOM 54 CA THR A 5 -16.897 -4.939 -12.211 1.00 0.00 C ATOM 55 C THR A 5 -16.169 -3.645 -11.839 1.00 0.00 C ATOM 56 O THR A 5 -14.940 -3.607 -11.809 1.00 0.00 O ATOM 57 CB THR A 5 -17.427 -5.708 -10.999 1.00 0.00 C ATOM 58 OG1 THR A 5 -16.251 -6.120 -10.308 1.00 0.00 O ATOM 59 CG2 THR A 5 -18.108 -7.021 -11.391 1.00 0.00 C ATOM 0 H THR A 5 -16.106 -6.811 -12.720 1.00 0.00 H new ATOM 0 HA THR A 5 -17.749 -4.633 -12.818 1.00 0.00 H new ATOM 0 HB THR A 5 -18.132 -5.082 -10.452 1.00 0.00 H new ATOM 0 HG1 THR A 5 -16.502 -6.625 -9.506 1.00 0.00 H new ATOM 0 HG21 THR A 5 -18.466 -7.527 -10.494 1.00 0.00 H new ATOM 0 HG22 THR A 5 -18.951 -6.811 -12.050 1.00 0.00 H new ATOM 0 HG23 THR A 5 -17.393 -7.661 -11.908 1.00 0.00 H new ATOM 67 N PHE A 6 -16.959 -2.618 -11.565 1.00 0.00 N ATOM 68 CA PHE A 6 -16.406 -1.326 -11.196 1.00 0.00 C ATOM 69 C PHE A 6 -16.860 -0.915 -9.794 1.00 0.00 C ATOM 70 O PHE A 6 -16.073 -0.379 -9.015 1.00 0.00 O ATOM 71 CB PHE A 6 -16.933 -0.308 -12.209 1.00 0.00 C ATOM 72 CG PHE A 6 -18.315 -0.647 -12.770 1.00 0.00 C ATOM 73 CD1 PHE A 6 -18.434 -1.527 -13.800 1.00 0.00 C ATOM 74 CD2 PHE A 6 -19.425 -0.068 -12.239 1.00 0.00 C ATOM 75 CE1 PHE A 6 -19.716 -1.842 -14.321 1.00 0.00 C ATOM 76 CE2 PHE A 6 -20.708 -0.383 -12.760 1.00 0.00 C ATOM 77 CZ PHE A 6 -20.827 -1.263 -13.790 1.00 0.00 C ATOM 0 H PHE A 6 -17.978 -2.654 -11.591 1.00 0.00 H new ATOM 0 HA PHE A 6 -15.317 -1.374 -11.196 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -16.975 0.673 -11.735 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -16.225 -0.233 -13.035 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -17.552 -1.986 -14.222 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -19.331 0.631 -11.421 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -19.810 -2.541 -15.139 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -21.590 0.076 -12.338 1.00 0.00 H new ATOM 0 HZ PHE A 6 -21.803 -1.502 -14.186 1.00 0.00 H new ATOM 87 N THR A 7 -18.128 -1.181 -9.516 1.00 0.00 N ATOM 88 CA THR A 7 -18.696 -0.845 -8.221 1.00 0.00 C ATOM 89 C THR A 7 -17.751 -1.273 -7.097 1.00 0.00 C ATOM 90 O THR A 7 -16.760 -1.959 -7.341 1.00 0.00 O ATOM 91 CB THR A 7 -20.080 -1.492 -8.131 1.00 0.00 C ATOM 92 OG1 THR A 7 -20.750 -0.738 -7.124 1.00 0.00 O ATOM 93 CG2 THR A 7 -20.027 -2.910 -7.561 1.00 0.00 C ATOM 0 H THR A 7 -18.778 -1.625 -10.165 1.00 0.00 H new ATOM 0 HA THR A 7 -18.816 0.233 -8.109 1.00 0.00 H new ATOM 0 HB THR A 7 -20.535 -1.516 -9.121 1.00 0.00 H new ATOM 0 HG1 THR A 7 -21.657 -1.089 -7.002 1.00 0.00 H new ATOM 0 HG21 THR A 7 -21.035 -3.323 -7.519 1.00 0.00 H new ATOM 0 HG22 THR A 7 -19.405 -3.536 -8.200 1.00 0.00 H new ATOM 0 HG23 THR A 7 -19.603 -2.883 -6.557 1.00 0.00 H new ATOM 101 N SER A 8 -18.091 -0.849 -5.888 1.00 0.00 N ATOM 102 CA SER A 8 -17.286 -1.180 -4.725 1.00 0.00 C ATOM 103 C SER A 8 -15.888 -0.575 -4.868 1.00 0.00 C ATOM 104 O SER A 8 -15.584 0.063 -5.875 1.00 0.00 O ATOM 105 CB SER A 8 -17.191 -2.695 -4.533 1.00 0.00 C ATOM 106 OG SER A 8 -16.327 -3.043 -3.454 1.00 0.00 O ATOM 0 H SER A 8 -18.913 -0.279 -5.689 1.00 0.00 H new ATOM 0 HA SER A 8 -17.770 -0.759 -3.843 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.186 -3.100 -4.346 1.00 0.00 H new ATOM 0 HB3 SER A 8 -16.827 -3.155 -5.452 1.00 0.00 H new ATOM 0 HG SER A 8 -16.294 -4.018 -3.363 1.00 0.00 H new ATOM 112 N ASP A 9 -15.074 -0.796 -3.846 1.00 0.00 N ATOM 113 CA ASP A 9 -13.716 -0.281 -3.845 1.00 0.00 C ATOM 114 C ASP A 9 -13.070 -0.555 -5.204 1.00 0.00 C ATOM 115 O ASP A 9 -12.842 -1.709 -5.566 1.00 0.00 O ATOM 116 CB ASP A 9 -12.868 -0.965 -2.771 1.00 0.00 C ATOM 117 CG ASP A 9 -13.345 -0.748 -1.334 1.00 0.00 C ATOM 118 OD1 ASP A 9 -13.848 0.330 -0.984 1.00 0.00 O ATOM 119 OD2 ASP A 9 -13.181 -1.757 -0.547 1.00 0.00 O ATOM 0 H ASP A 9 -15.330 -1.325 -3.012 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.761 0.789 -3.641 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.848 -2.036 -2.973 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.843 -0.605 -2.856 1.00 0.00 H new ATOM 125 N TYR A 10 -12.793 0.524 -5.921 1.00 0.00 N ATOM 126 CA TYR A 10 -12.178 0.414 -7.233 1.00 0.00 C ATOM 127 C TYR A 10 -11.572 1.750 -7.668 1.00 0.00 C ATOM 128 O TYR A 10 -11.927 2.800 -7.134 1.00 0.00 O ATOM 129 CB TYR A 10 -13.305 0.040 -8.197 1.00 0.00 C ATOM 130 CG TYR A 10 -13.256 -1.412 -8.678 1.00 0.00 C ATOM 131 CD1 TYR A 10 -13.913 -2.396 -7.968 1.00 0.00 C ATOM 132 CD2 TYR A 10 -12.555 -1.738 -9.821 1.00 0.00 C ATOM 133 CE1 TYR A 10 -13.868 -3.763 -8.420 1.00 0.00 C ATOM 134 CE2 TYR A 10 -12.509 -3.104 -10.273 1.00 0.00 C ATOM 135 CZ TYR A 10 -13.168 -4.049 -9.550 1.00 0.00 C ATOM 136 OH TYR A 10 -13.125 -5.340 -9.977 1.00 0.00 O ATOM 0 H TYR A 10 -12.983 1.479 -5.618 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.377 -0.325 -7.221 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.262 0.218 -7.707 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.263 0.701 -9.063 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.461 -2.141 -7.073 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.041 -0.968 -10.377 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -14.378 -4.543 -7.874 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.964 -3.372 -11.166 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.037 -5.667 -10.122 1.00 0.00 H new ATOM 146 N SER A 11 -10.670 1.667 -8.635 1.00 0.00 N ATOM 147 CA SER A 11 -10.012 2.856 -9.148 1.00 0.00 C ATOM 148 C SER A 11 -8.753 3.153 -8.330 1.00 0.00 C ATOM 149 O SER A 11 -7.740 3.584 -8.878 1.00 0.00 O ATOM 150 CB SER A 11 -10.955 4.061 -9.126 1.00 0.00 C ATOM 151 OG SER A 11 -10.663 4.987 -10.169 1.00 0.00 O ATOM 0 H SER A 11 -10.380 0.795 -9.077 1.00 0.00 H new ATOM 0 HA SER A 11 -9.729 2.669 -10.184 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.985 3.717 -9.224 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.878 4.564 -8.162 1.00 0.00 H new ATOM 0 HG SER A 11 -11.288 5.741 -10.122 1.00 0.00 H new ATOM 157 N LYS A 12 -8.859 2.910 -7.032 1.00 0.00 N ATOM 158 CA LYS A 12 -7.742 3.146 -6.133 1.00 0.00 C ATOM 159 C LYS A 12 -6.437 2.774 -6.840 1.00 0.00 C ATOM 160 O LYS A 12 -5.485 3.554 -6.843 1.00 0.00 O ATOM 161 CB LYS A 12 -7.956 2.410 -4.809 1.00 0.00 C ATOM 162 CG LYS A 12 -8.285 3.392 -3.682 1.00 0.00 C ATOM 163 CD LYS A 12 -7.054 3.663 -2.814 1.00 0.00 C ATOM 164 CE LYS A 12 -7.459 3.986 -1.375 1.00 0.00 C ATOM 165 NZ LYS A 12 -7.406 2.768 -0.536 1.00 0.00 N ATOM 0 H LYS A 12 -9.701 2.552 -6.581 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.676 4.203 -5.876 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.767 1.689 -4.916 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.059 1.845 -4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.649 4.328 -4.105 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.088 2.988 -3.065 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.398 2.792 -2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.486 4.495 -3.231 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.794 4.746 -0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.466 4.402 -1.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.684 3.005 0.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.059 2.054 -0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.438 2.388 -0.537 1.00 0.00 H new ATOM 178 N TYR A 13 -6.435 1.584 -7.421 1.00 0.00 N ATOM 179 CA TYR A 13 -5.262 1.099 -8.129 1.00 0.00 C ATOM 180 C TYR A 13 -5.647 0.509 -9.487 1.00 0.00 C ATOM 181 O TYR A 13 -5.524 -0.696 -9.702 1.00 0.00 O ATOM 182 CB TYR A 13 -4.669 -0.008 -7.255 1.00 0.00 C ATOM 183 CG TYR A 13 -5.651 -1.134 -6.926 1.00 0.00 C ATOM 184 CD1 TYR A 13 -6.588 -0.963 -5.928 1.00 0.00 C ATOM 185 CD2 TYR A 13 -5.599 -2.321 -7.628 1.00 0.00 C ATOM 186 CE1 TYR A 13 -7.512 -2.023 -5.618 1.00 0.00 C ATOM 187 CE2 TYR A 13 -6.523 -3.382 -7.318 1.00 0.00 C ATOM 188 CZ TYR A 13 -7.434 -3.180 -6.328 1.00 0.00 C ATOM 189 OH TYR A 13 -8.307 -4.181 -6.036 1.00 0.00 O ATOM 0 H TYR A 13 -7.227 0.941 -7.416 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.558 1.912 -8.308 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.802 -0.432 -7.762 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.310 0.431 -6.324 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.629 -0.034 -5.379 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.866 -2.455 -8.410 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.250 -1.902 -4.839 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.493 -4.316 -7.859 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.135 -4.947 -6.623 1.00 0.00 H new ATOM 199 N LEU A 14 -6.105 1.386 -10.369 1.00 0.00 N ATOM 200 CA LEU A 14 -6.509 0.967 -11.701 1.00 0.00 C ATOM 201 C LEU A 14 -5.442 1.394 -12.710 1.00 0.00 C ATOM 202 O LEU A 14 -5.259 2.585 -12.959 1.00 0.00 O ATOM 203 CB LEU A 14 -7.909 1.491 -12.026 1.00 0.00 C ATOM 204 CG LEU A 14 -9.046 0.473 -11.924 1.00 0.00 C ATOM 205 CD1 LEU A 14 -8.896 -0.394 -10.673 1.00 0.00 C ATOM 206 CD2 LEU A 14 -10.409 1.167 -11.980 1.00 0.00 C ATOM 0 H LEU A 14 -6.205 2.385 -10.187 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.581 -0.119 -11.754 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.130 2.321 -11.355 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.899 1.894 -13.039 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.987 -0.192 -12.785 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.717 -1.109 -10.625 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.949 -0.932 -10.714 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.915 0.240 -9.787 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.200 0.421 -11.906 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.494 1.870 -11.151 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.505 1.705 -12.923 1.00 0.00 H new ATOM 218 N ASP A 15 -4.765 0.400 -13.265 1.00 0.00 N ATOM 219 CA ASP A 15 -3.721 0.658 -14.242 1.00 0.00 C ATOM 220 C ASP A 15 -4.328 1.364 -15.456 1.00 0.00 C ATOM 221 O ASP A 15 -5.421 1.015 -15.899 1.00 0.00 O ATOM 222 CB ASP A 15 -3.082 -0.646 -14.724 1.00 0.00 C ATOM 223 CG ASP A 15 -1.594 -0.550 -15.065 1.00 0.00 C ATOM 224 OD1 ASP A 15 -1.216 -0.402 -16.237 1.00 0.00 O ATOM 225 OD2 ASP A 15 -0.796 -0.634 -14.055 1.00 0.00 O ATOM 0 H ASP A 15 -4.919 -0.586 -13.057 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.961 1.278 -13.767 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.214 -1.405 -13.952 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.620 -0.992 -15.607 1.00 0.00 H new ATOM 231 N SER A 16 -3.592 2.344 -15.960 1.00 0.00 N ATOM 232 CA SER A 16 -4.045 3.102 -17.114 1.00 0.00 C ATOM 233 C SER A 16 -3.674 2.365 -18.402 1.00 0.00 C ATOM 234 O SER A 16 -2.555 1.873 -18.540 1.00 0.00 O ATOM 235 CB SER A 16 -3.446 4.510 -17.117 1.00 0.00 C ATOM 236 OG SER A 16 -2.100 4.517 -17.585 1.00 0.00 O ATOM 0 H SER A 16 -2.685 2.630 -15.590 1.00 0.00 H new ATOM 0 HA SER A 16 -5.129 3.197 -17.057 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.052 5.160 -17.747 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.481 4.921 -16.108 1.00 0.00 H new ATOM 0 HG SER A 16 -1.754 5.434 -17.573 1.00 0.00 H new ATOM 242 N ARG A 17 -4.635 2.311 -19.313 1.00 0.00 N ATOM 243 CA ARG A 17 -4.423 1.642 -20.585 1.00 0.00 C ATOM 244 C ARG A 17 -3.053 2.011 -21.157 1.00 0.00 C ATOM 245 O ARG A 17 -2.237 1.134 -21.438 1.00 0.00 O ATOM 246 CB ARG A 17 -5.508 2.022 -21.594 1.00 0.00 C ATOM 247 CG ARG A 17 -6.187 0.775 -22.165 1.00 0.00 C ATOM 248 CD ARG A 17 -7.649 1.059 -22.517 1.00 0.00 C ATOM 249 NE ARG A 17 -8.112 0.114 -23.557 1.00 0.00 N ATOM 250 CZ ARG A 17 -9.149 0.351 -24.388 1.00 0.00 C ATOM 251 NH1 ARG A 17 -9.841 1.508 -24.307 1.00 0.00 N ATOM 252 NH2 ARG A 17 -9.477 -0.564 -25.280 1.00 0.00 N ATOM 0 H ARG A 17 -5.562 2.720 -19.195 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.469 0.568 -20.406 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.252 2.657 -21.112 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.069 2.604 -22.404 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.653 0.441 -23.055 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.135 -0.036 -21.439 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.271 0.966 -21.627 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.753 2.084 -22.873 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.616 -0.772 -23.652 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.581 2.210 -23.614 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.623 1.680 -24.939 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.950 -1.435 -25.334 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.258 -0.400 -25.915 1.00 0.00 H new ATOM 265 N ARG A 18 -2.842 3.310 -21.313 1.00 0.00 N ATOM 266 CA ARG A 18 -1.585 3.805 -21.847 1.00 0.00 C ATOM 267 C ARG A 18 -0.407 3.099 -21.172 1.00 0.00 C ATOM 268 O ARG A 18 0.432 2.502 -21.845 1.00 0.00 O ATOM 269 CB ARG A 18 -1.454 5.315 -21.637 1.00 0.00 C ATOM 270 CG ARG A 18 -2.332 6.084 -22.626 1.00 0.00 C ATOM 271 CD ARG A 18 -1.521 7.152 -23.363 1.00 0.00 C ATOM 272 NE ARG A 18 -1.947 7.222 -24.779 1.00 0.00 N ATOM 273 CZ ARG A 18 -1.703 8.272 -25.592 1.00 0.00 C ATOM 274 NH1 ARG A 18 -1.032 9.351 -25.134 1.00 0.00 N ATOM 275 NH2 ARG A 18 -2.130 8.228 -26.840 1.00 0.00 N ATOM 0 H ARG A 18 -3.521 4.035 -21.079 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.574 3.596 -22.917 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.740 5.570 -20.617 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.413 5.614 -21.760 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.767 5.391 -23.346 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.160 6.553 -22.094 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.660 8.121 -22.884 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.458 6.918 -23.305 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.457 6.427 -25.165 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.706 9.376 -24.168 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.851 10.140 -25.754 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.636 7.409 -27.177 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.954 9.013 -27.467 1.00 0.00 H new ATOM 288 N ALA A 19 -0.381 3.191 -19.851 1.00 0.00 N ATOM 289 CA ALA A 19 0.680 2.569 -19.078 1.00 0.00 C ATOM 290 C ALA A 19 0.640 1.054 -19.292 1.00 0.00 C ATOM 291 O ALA A 19 0.469 0.588 -20.417 1.00 0.00 O ATOM 292 CB ALA A 19 0.531 2.953 -17.604 1.00 0.00 C ATOM 0 H ALA A 19 -1.078 3.687 -19.296 1.00 0.00 H new ATOM 0 HA ALA A 19 1.655 2.924 -19.411 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.327 2.486 -17.024 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.595 4.036 -17.502 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.436 2.610 -17.235 1.00 0.00 H new ATOM 298 N GLN A 20 0.802 0.329 -18.195 1.00 0.00 N ATOM 299 CA GLN A 20 0.787 -1.123 -18.249 1.00 0.00 C ATOM 300 C GLN A 20 1.885 -1.630 -19.187 1.00 0.00 C ATOM 301 O GLN A 20 1.861 -1.351 -20.384 1.00 0.00 O ATOM 302 CB GLN A 20 -0.586 -1.641 -18.681 1.00 0.00 C ATOM 303 CG GLN A 20 -1.028 -2.816 -17.806 1.00 0.00 C ATOM 304 CD GLN A 20 -2.528 -3.080 -17.960 1.00 0.00 C ATOM 305 OE1 GLN A 20 -3.363 -2.444 -17.339 1.00 0.00 O ATOM 306 NE2 GLN A 20 -2.821 -4.050 -18.821 1.00 0.00 N ATOM 0 H GLN A 20 0.944 0.720 -17.264 1.00 0.00 H new ATOM 0 HA GLN A 20 0.985 -1.507 -17.248 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.319 -0.837 -18.615 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.549 -1.954 -19.725 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.468 -3.710 -18.081 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.798 -2.604 -16.762 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.072 -4.543 -19.308 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.794 -4.301 -18.995 1.00 0.00 H new ATOM 315 N ASP A 21 2.821 -2.367 -18.606 1.00 0.00 N ATOM 316 CA ASP A 21 3.925 -2.916 -19.375 1.00 0.00 C ATOM 317 C ASP A 21 4.983 -1.831 -19.586 1.00 0.00 C ATOM 318 O ASP A 21 6.164 -2.052 -19.326 1.00 0.00 O ATOM 319 CB ASP A 21 3.455 -3.393 -20.750 1.00 0.00 C ATOM 320 CG ASP A 21 4.120 -4.676 -21.252 1.00 0.00 C ATOM 321 OD1 ASP A 21 5.352 -4.812 -21.218 1.00 0.00 O ATOM 322 OD2 ASP A 21 3.307 -5.573 -21.699 1.00 0.00 O ATOM 0 H ASP A 21 2.837 -2.596 -17.612 1.00 0.00 H new ATOM 0 HA ASP A 21 4.334 -3.761 -18.821 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.377 -3.551 -20.714 1.00 0.00 H new ATOM 0 HB3 ASP A 21 3.637 -2.600 -21.475 1.00 0.00 H new ATOM 328 N PHE A 22 4.520 -0.682 -20.056 1.00 0.00 N ATOM 329 CA PHE A 22 5.412 0.438 -20.305 1.00 0.00 C ATOM 330 C PHE A 22 5.887 1.063 -18.992 1.00 0.00 C ATOM 331 O PHE A 22 6.895 1.768 -18.965 1.00 0.00 O ATOM 332 CB PHE A 22 4.613 1.479 -21.093 1.00 0.00 C ATOM 333 CG PHE A 22 5.393 2.123 -22.240 1.00 0.00 C ATOM 334 CD1 PHE A 22 6.174 1.356 -23.047 1.00 0.00 C ATOM 335 CD2 PHE A 22 5.305 3.464 -22.454 1.00 0.00 C ATOM 336 CE1 PHE A 22 6.897 1.954 -24.113 1.00 0.00 C ATOM 337 CE2 PHE A 22 6.029 4.062 -23.519 1.00 0.00 C ATOM 338 CZ PHE A 22 6.810 3.295 -24.326 1.00 0.00 C ATOM 0 H PHE A 22 3.539 -0.502 -20.271 1.00 0.00 H new ATOM 0 HA PHE A 22 6.291 0.099 -20.853 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.718 1.006 -21.496 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.280 2.260 -20.410 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.244 0.292 -22.877 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.684 4.073 -21.814 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.516 1.344 -24.755 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.959 5.126 -23.688 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.361 3.750 -25.136 1.00 0.00 H new ATOM 348 N VAL A 23 5.139 0.782 -17.935 1.00 0.00 N ATOM 349 CA VAL A 23 5.472 1.308 -16.622 1.00 0.00 C ATOM 350 C VAL A 23 6.864 0.819 -16.219 1.00 0.00 C ATOM 351 O VAL A 23 7.504 1.406 -15.348 1.00 0.00 O ATOM 352 CB VAL A 23 4.387 0.922 -15.614 1.00 0.00 C ATOM 353 CG1 VAL A 23 4.660 1.554 -14.247 1.00 0.00 C ATOM 354 CG2 VAL A 23 2.999 1.305 -16.129 1.00 0.00 C ATOM 0 H VAL A 23 4.304 0.197 -17.961 1.00 0.00 H new ATOM 0 HA VAL A 23 5.505 2.397 -16.644 1.00 0.00 H new ATOM 0 HB VAL A 23 4.411 -0.161 -15.493 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.875 1.264 -13.549 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.624 1.209 -13.873 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.676 2.639 -14.345 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.247 1.020 -15.394 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.956 2.382 -16.293 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.804 0.787 -17.068 1.00 0.00 H new ATOM 364 N GLN A 24 7.292 -0.252 -16.872 1.00 0.00 N ATOM 365 CA GLN A 24 8.597 -0.827 -16.592 1.00 0.00 C ATOM 366 C GLN A 24 9.691 -0.038 -17.315 1.00 0.00 C ATOM 367 O GLN A 24 10.828 -0.496 -17.416 1.00 0.00 O ATOM 368 CB GLN A 24 8.640 -2.306 -16.982 1.00 0.00 C ATOM 369 CG GLN A 24 8.529 -3.201 -15.746 1.00 0.00 C ATOM 370 CD GLN A 24 8.255 -4.653 -16.144 1.00 0.00 C ATOM 371 OE1 GLN A 24 7.137 -5.138 -16.091 1.00 0.00 O ATOM 372 NE2 GLN A 24 9.336 -5.318 -16.544 1.00 0.00 N ATOM 0 H GLN A 24 6.758 -0.736 -17.594 1.00 0.00 H new ATOM 0 HA GLN A 24 8.778 -0.762 -15.519 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.825 -2.528 -17.671 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.570 -2.520 -17.509 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.452 -3.146 -15.169 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.728 -2.839 -15.101 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.243 -4.852 -16.565 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.258 -6.294 -16.830 1.00 0.00 H new ATOM 381 N TRP A 25 9.308 1.135 -17.800 1.00 0.00 N ATOM 382 CA TRP A 25 10.242 1.991 -18.510 1.00 0.00 C ATOM 383 C TRP A 25 10.124 3.402 -17.930 1.00 0.00 C ATOM 384 O TRP A 25 11.131 4.033 -17.612 1.00 0.00 O ATOM 385 CB TRP A 25 9.992 1.943 -20.019 1.00 0.00 C ATOM 386 CG TRP A 25 10.896 2.873 -20.830 1.00 0.00 C ATOM 387 CD1 TRP A 25 12.222 2.790 -21.002 1.00 0.00 C ATOM 388 CD2 TRP A 25 10.483 4.037 -21.577 1.00 0.00 C ATOM 389 NE1 TRP A 25 12.693 3.812 -21.802 1.00 0.00 N ATOM 390 CE2 TRP A 25 11.602 4.594 -22.163 1.00 0.00 C ATOM 391 CE3 TRP A 25 9.207 4.600 -21.752 1.00 0.00 C ATOM 392 CZ2 TRP A 25 11.557 5.742 -22.962 1.00 0.00 C ATOM 393 CZ3 TRP A 25 9.179 5.748 -22.553 1.00 0.00 C ATOM 394 CH2 TRP A 25 10.296 6.321 -23.150 1.00 0.00 C ATOM 0 H TRP A 25 8.364 1.512 -17.715 1.00 0.00 H new ATOM 0 HA TRP A 25 11.265 1.642 -18.373 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.134 0.920 -20.368 1.00 0.00 H new ATOM 0 HB3 TRP A 25 8.952 2.204 -20.213 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.844 2.021 -20.569 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.663 3.965 -22.077 1.00 0.00 H new ATOM 0 HE3 TRP A 25 8.318 4.180 -21.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 12.447 6.159 -23.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 8.223 6.222 -22.719 1.00 0.00 H new ATOM 0 HH2 TRP A 25 10.192 7.209 -23.756 1.00 0.00 H new ATOM 405 N LEU A 26 8.885 3.857 -17.810 1.00 0.00 N ATOM 406 CA LEU A 26 8.623 5.182 -17.274 1.00 0.00 C ATOM 407 C LEU A 26 8.903 5.183 -15.770 1.00 0.00 C ATOM 408 O LEU A 26 9.256 6.216 -15.202 1.00 0.00 O ATOM 409 CB LEU A 26 7.207 5.636 -17.636 1.00 0.00 C ATOM 410 CG LEU A 26 6.953 5.920 -19.118 1.00 0.00 C ATOM 411 CD1 LEU A 26 8.194 6.519 -19.782 1.00 0.00 C ATOM 412 CD2 LEU A 26 6.465 4.664 -19.842 1.00 0.00 C ATOM 0 H LEU A 26 8.052 3.332 -18.075 1.00 0.00 H new ATOM 0 HA LEU A 26 9.293 5.915 -17.724 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.506 4.869 -17.308 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.980 6.539 -17.069 1.00 0.00 H new ATOM 0 HG LEU A 26 6.158 6.662 -19.192 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.986 6.711 -20.835 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.456 7.454 -19.287 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.025 5.819 -19.698 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.292 4.894 -20.893 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.219 3.881 -19.761 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.535 4.321 -19.388 1.00 0.00 H new ATOM 424 N MET A 27 8.736 4.015 -15.168 1.00 0.00 N ATOM 425 CA MET A 27 8.967 3.869 -13.741 1.00 0.00 C ATOM 426 C MET A 27 8.704 2.431 -13.288 1.00 0.00 C ATOM 427 O MET A 27 7.620 2.119 -12.799 1.00 0.00 O ATOM 428 CB MET A 27 8.047 4.822 -12.975 1.00 0.00 C ATOM 429 CG MET A 27 6.577 4.468 -13.205 1.00 0.00 C ATOM 430 SD MET A 27 5.589 5.955 -13.235 1.00 0.00 S ATOM 431 CE MET A 27 4.214 5.394 -14.226 1.00 0.00 C ATOM 0 H MET A 27 8.443 3.161 -15.642 1.00 0.00 H new ATOM 0 HA MET A 27 10.009 4.111 -13.533 1.00 0.00 H new ATOM 0 HB2 MET A 27 8.274 4.774 -11.910 1.00 0.00 H new ATOM 0 HB3 MET A 27 8.232 5.847 -13.295 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.467 3.929 -14.146 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.226 3.804 -12.415 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.568 6.239 -14.464 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.588 4.951 -15.149 1.00 0.00 H new ATOM 0 HE3 MET A 27 3.645 4.648 -13.670 1.00 0.00 H new ATOM 441 N ASN A 28 9.716 1.594 -13.467 1.00 0.00 N ATOM 442 CA ASN A 28 9.608 0.197 -13.082 1.00 0.00 C ATOM 443 C ASN A 28 9.487 0.099 -11.560 1.00 0.00 C ATOM 444 O ASN A 28 8.506 -0.436 -11.045 1.00 0.00 O ATOM 445 CB ASN A 28 10.849 -0.589 -13.509 1.00 0.00 C ATOM 446 CG ASN A 28 10.771 -2.040 -13.030 1.00 0.00 C ATOM 447 OD1 ASN A 28 9.864 -2.438 -12.317 1.00 0.00 O ATOM 448 ND2 ASN A 28 11.769 -2.806 -13.460 1.00 0.00 N ATOM 0 H ASN A 28 10.614 1.856 -13.873 1.00 0.00 H new ATOM 0 HA ASN A 28 8.729 -0.221 -13.573 1.00 0.00 H new ATOM 0 HB2 ASN A 28 10.943 -0.565 -14.595 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.742 -0.115 -13.101 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.807 -3.790 -13.195 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.497 -2.409 -14.055 1.00 0.00 H new ATOM 455 N THR A 29 10.497 0.624 -10.883 1.00 0.00 N ATOM 456 CA THR A 29 10.517 0.603 -9.430 1.00 0.00 C ATOM 457 C THR A 29 9.923 -0.707 -8.908 1.00 0.00 C ATOM 458 O THR A 29 10.126 -1.067 -7.750 1.00 0.00 O ATOM 459 CB THR A 29 9.779 1.847 -8.930 1.00 0.00 C ATOM 460 OG1 THR A 29 9.878 2.768 -10.012 1.00 0.00 O ATOM 461 CG2 THR A 29 10.515 2.540 -7.781 1.00 0.00 C ATOM 0 H THR A 29 11.308 1.067 -11.314 1.00 0.00 H new ATOM 0 HA THR A 29 11.537 0.636 -9.047 1.00 0.00 H new ATOM 0 HB THR A 29 8.777 1.569 -8.604 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.424 3.603 -9.773 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.950 3.416 -7.463 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.615 1.849 -6.944 1.00 0.00 H new ATOM 0 HG23 THR A 29 11.505 2.849 -8.117 1.00 0.00 H new TER 469 THR A 29