USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 1 ARG N :NH3+ 127:sc= 0.0493 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 108:sc= 0.0703 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.282 X(o=-0.28,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.185 X(o=-0.18,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.0675 X(o=-0.067,f=0) USER MOD Single : A 21 THR OG1 : rot 87:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -19.766 1.499 -5.739 1.00 0.00 N ATOM 2 CA ARG A 1 -18.894 0.412 -5.197 1.00 0.00 C ATOM 3 C ARG A 1 -18.785 0.526 -3.671 1.00 0.00 C ATOM 4 O ARG A 1 -19.156 1.527 -3.087 1.00 0.00 O ATOM 5 CB ARG A 1 -17.524 0.628 -5.851 1.00 0.00 C ATOM 6 CG ARG A 1 -17.423 -0.222 -7.123 1.00 0.00 C ATOM 7 CD ARG A 1 -17.413 0.690 -8.355 1.00 0.00 C ATOM 8 NE ARG A 1 -16.070 0.493 -8.972 1.00 0.00 N ATOM 9 CZ ARG A 1 -15.175 1.442 -8.909 1.00 0.00 C ATOM 10 NH1 ARG A 1 -14.447 1.580 -7.831 1.00 0.00 N ATOM 11 NH2 ARG A 1 -15.010 2.253 -9.921 1.00 0.00 N ATOM 0 H1 ARG A 1 -19.259 2.008 -6.491 1.00 0.00 H new ATOM 0 H2 ARG A 1 -20.637 1.084 -6.128 1.00 0.00 H new ATOM 0 H3 ARG A 1 -20.010 2.162 -4.975 1.00 0.00 H new ATOM 0 HA ARG A 1 -19.295 -0.578 -5.413 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.387 1.682 -6.094 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -16.730 0.356 -5.155 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.515 -0.825 -7.098 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -18.264 -0.914 -7.177 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -18.209 0.423 -9.050 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -17.570 1.732 -8.076 1.00 0.00 H new ATOM 0 HE ARG A 1 -15.850 -0.384 -9.444 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -14.579 0.947 -7.042 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -13.747 2.320 -7.779 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -15.580 2.145 -10.760 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -14.311 2.994 -9.872 1.00 0.00 H new ATOM 24 N SER A 2 -18.280 -0.495 -3.023 1.00 0.00 N ATOM 25 CA SER A 2 -18.147 -0.451 -1.533 1.00 0.00 C ATOM 26 C SER A 2 -16.888 0.323 -1.126 1.00 0.00 C ATOM 27 O SER A 2 -15.850 0.218 -1.755 1.00 0.00 O ATOM 28 CB SER A 2 -18.044 -1.912 -1.091 1.00 0.00 C ATOM 29 OG SER A 2 -18.897 -2.126 0.025 1.00 0.00 O ATOM 0 H SER A 2 -17.954 -1.357 -3.461 1.00 0.00 H new ATOM 0 HA SER A 2 -18.992 0.056 -1.067 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.326 -2.573 -1.911 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.014 -2.153 -0.828 1.00 0.00 H new ATOM 0 HG SER A 2 -18.835 -3.062 0.310 1.00 0.00 H new ATOM 35 N ALA A 3 -16.976 1.097 -0.073 1.00 0.00 N ATOM 36 CA ALA A 3 -15.792 1.887 0.390 1.00 0.00 C ATOM 37 C ALA A 3 -14.738 0.974 1.037 1.00 0.00 C ATOM 38 O ALA A 3 -13.572 1.315 1.098 1.00 0.00 O ATOM 39 CB ALA A 3 -16.349 2.871 1.422 1.00 0.00 C ATOM 0 H ALA A 3 -17.819 1.217 0.488 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.297 2.392 -0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -15.539 3.489 1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.097 3.508 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -16.808 2.318 2.241 1.00 0.00 H new ATOM 45 N LEU A 4 -15.135 -0.181 1.519 1.00 0.00 N ATOM 46 CA LEU A 4 -14.150 -1.110 2.161 1.00 0.00 C ATOM 47 C LEU A 4 -13.440 -1.987 1.114 1.00 0.00 C ATOM 48 O LEU A 4 -12.685 -2.879 1.459 1.00 0.00 O ATOM 49 CB LEU A 4 -14.983 -1.977 3.115 1.00 0.00 C ATOM 50 CG LEU A 4 -14.744 -1.542 4.566 1.00 0.00 C ATOM 51 CD1 LEU A 4 -13.314 -1.893 4.983 1.00 0.00 C ATOM 52 CD2 LEU A 4 -14.958 -0.029 4.697 1.00 0.00 C ATOM 0 H LEU A 4 -16.097 -0.520 1.496 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.363 -0.562 2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -16.041 -1.888 2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.715 -3.026 2.993 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.448 -2.064 5.214 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.149 -1.582 6.015 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.165 -2.970 4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.608 -1.378 4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.787 0.275 5.730 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.260 0.495 4.044 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -15.980 0.220 4.410 1.00 0.00 H new ATOM 64 N VAL A 5 -13.665 -1.742 -0.156 1.00 0.00 N ATOM 65 CA VAL A 5 -12.993 -2.562 -1.212 1.00 0.00 C ATOM 66 C VAL A 5 -11.807 -1.787 -1.803 1.00 0.00 C ATOM 67 O VAL A 5 -10.709 -2.301 -1.895 1.00 0.00 O ATOM 68 CB VAL A 5 -14.069 -2.810 -2.278 1.00 0.00 C ATOM 69 CG1 VAL A 5 -13.458 -3.561 -3.465 1.00 0.00 C ATOM 70 CG2 VAL A 5 -15.200 -3.653 -1.679 1.00 0.00 C ATOM 0 H VAL A 5 -14.284 -1.011 -0.505 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.596 -3.498 -0.819 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.464 -1.852 -2.616 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -14.225 -3.735 -4.219 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.653 -2.966 -3.897 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.060 -4.517 -3.125 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.964 -3.828 -2.437 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.801 -4.608 -1.338 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.641 -3.123 -0.835 1.00 0.00 H new ATOM 80 N ASN A 6 -12.023 -0.555 -2.201 1.00 0.00 N ATOM 81 CA ASN A 6 -10.910 0.256 -2.789 1.00 0.00 C ATOM 82 C ASN A 6 -9.940 0.716 -1.694 1.00 0.00 C ATOM 83 O ASN A 6 -8.740 0.700 -1.888 1.00 0.00 O ATOM 84 CB ASN A 6 -11.586 1.461 -3.446 1.00 0.00 C ATOM 85 CG ASN A 6 -10.548 2.251 -4.246 1.00 0.00 C ATOM 86 OD1 ASN A 6 -9.981 3.207 -3.751 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.267 1.892 -5.470 1.00 0.00 N ATOM 0 H ASN A 6 -12.922 -0.077 -2.144 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.326 -0.321 -3.505 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.391 1.128 -4.102 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -12.038 2.098 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.574 2.413 -6.008 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.740 1.091 -5.888 1.00 0.00 H new ATOM 94 N SER A 7 -10.443 1.124 -0.549 1.00 0.00 N ATOM 95 CA SER A 7 -9.531 1.578 0.551 1.00 0.00 C ATOM 96 C SER A 7 -8.506 0.482 0.859 1.00 0.00 C ATOM 97 O SER A 7 -7.313 0.719 0.851 1.00 0.00 O ATOM 98 CB SER A 7 -10.438 1.826 1.758 1.00 0.00 C ATOM 99 OG SER A 7 -11.087 3.082 1.605 1.00 0.00 O ATOM 0 H SER A 7 -11.439 1.162 -0.331 1.00 0.00 H new ATOM 0 HA SER A 7 -8.973 2.475 0.282 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.177 1.029 1.842 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.852 1.816 2.677 1.00 0.00 H new ATOM 0 HG SER A 7 -12.035 2.938 1.403 1.00 0.00 H new ATOM 105 N TYR A 8 -8.965 -0.725 1.102 1.00 0.00 N ATOM 106 CA TYR A 8 -8.020 -1.847 1.382 1.00 0.00 C ATOM 107 C TYR A 8 -7.135 -2.087 0.151 1.00 0.00 C ATOM 108 O TYR A 8 -5.941 -2.285 0.267 1.00 0.00 O ATOM 109 CB TYR A 8 -8.907 -3.069 1.664 1.00 0.00 C ATOM 110 CG TYR A 8 -8.092 -4.334 1.513 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.110 -4.653 2.459 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.309 -5.180 0.418 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.348 -5.816 2.313 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.545 -6.343 0.271 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.564 -6.661 1.218 1.00 0.00 C ATOM 116 OH TYR A 8 -5.808 -7.805 1.071 1.00 0.00 O ATOM 0 H TYR A 8 -9.953 -0.978 1.118 1.00 0.00 H new ATOM 0 HA TYR A 8 -7.359 -1.638 2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.318 -3.008 2.672 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.752 -3.084 0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.941 -4.000 3.302 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.066 -4.935 -0.313 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.593 -6.062 3.045 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.712 -6.996 -0.573 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.086 -8.279 0.259 1.00 0.00 H new ATOM 126 N LEU A 9 -7.718 -2.061 -1.026 1.00 0.00 N ATOM 127 CA LEU A 9 -6.917 -2.276 -2.273 1.00 0.00 C ATOM 128 C LEU A 9 -5.811 -1.218 -2.372 1.00 0.00 C ATOM 129 O LEU A 9 -4.670 -1.525 -2.668 1.00 0.00 O ATOM 130 CB LEU A 9 -7.918 -2.122 -3.425 1.00 0.00 C ATOM 131 CG LEU A 9 -8.439 -3.499 -3.844 1.00 0.00 C ATOM 132 CD1 LEU A 9 -9.538 -3.331 -4.896 1.00 0.00 C ATOM 133 CD2 LEU A 9 -7.291 -4.325 -4.435 1.00 0.00 C ATOM 0 H LEU A 9 -8.714 -1.900 -1.176 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.430 -3.251 -2.291 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.748 -1.487 -3.116 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.439 -1.630 -4.272 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.844 -4.012 -2.972 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.909 -4.312 -5.194 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.356 -2.745 -4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.132 -2.816 -5.767 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.664 -5.305 -4.733 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.884 -3.811 -5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.508 -4.447 -3.687 1.00 0.00 H new ATOM 145 N TRP A 10 -6.145 0.023 -2.109 1.00 0.00 N ATOM 146 CA TRP A 10 -5.126 1.113 -2.165 1.00 0.00 C ATOM 147 C TRP A 10 -4.065 0.886 -1.076 1.00 0.00 C ATOM 148 O TRP A 10 -2.882 1.035 -1.315 1.00 0.00 O ATOM 149 CB TRP A 10 -5.927 2.406 -1.923 1.00 0.00 C ATOM 150 CG TRP A 10 -5.057 3.465 -1.317 1.00 0.00 C ATOM 151 CD1 TRP A 10 -3.980 4.027 -1.914 1.00 0.00 C ATOM 152 CD2 TRP A 10 -5.177 4.097 -0.011 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.430 4.961 -1.054 1.00 0.00 N ATOM 154 CE2 TRP A 10 -4.134 5.041 0.131 1.00 0.00 C ATOM 155 CE3 TRP A 10 -6.082 3.942 1.055 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.993 5.805 1.290 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -5.944 4.710 2.223 1.00 0.00 C ATOM 158 CH2 TRP A 10 -4.901 5.641 2.340 1.00 0.00 C ATOM 0 H TRP A 10 -7.085 0.327 -1.857 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.588 1.153 -3.112 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.341 2.764 -2.865 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.769 2.199 -1.263 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.611 3.786 -2.900 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.606 5.522 -1.269 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.888 3.228 0.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.187 6.519 1.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.644 4.583 3.035 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.800 6.230 3.240 1.00 0.00 H new ATOM 169 N GLN A 11 -4.479 0.518 0.114 1.00 0.00 N ATOM 170 CA GLN A 11 -3.492 0.273 1.216 1.00 0.00 C ATOM 171 C GLN A 11 -2.536 -0.866 0.832 1.00 0.00 C ATOM 172 O GLN A 11 -1.350 -0.805 1.102 1.00 0.00 O ATOM 173 CB GLN A 11 -4.332 -0.117 2.437 1.00 0.00 C ATOM 174 CG GLN A 11 -5.130 1.096 2.926 1.00 0.00 C ATOM 175 CD GLN A 11 -4.243 1.979 3.807 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.244 1.846 5.014 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.481 2.882 3.253 1.00 0.00 N ATOM 0 H GLN A 11 -5.456 0.377 0.370 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.877 1.151 1.414 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.010 -0.930 2.179 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.684 -0.483 3.234 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.497 1.669 2.074 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.003 0.766 3.489 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.479 2.995 2.239 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.888 3.475 3.834 1.00 0.00 H new ATOM 186 N ARG A 12 -3.041 -1.899 0.200 1.00 0.00 N ATOM 187 CA ARG A 12 -2.160 -3.038 -0.208 1.00 0.00 C ATOM 188 C ARG A 12 -1.128 -2.568 -1.245 1.00 0.00 C ATOM 189 O ARG A 12 0.011 -2.997 -1.231 1.00 0.00 O ATOM 190 CB ARG A 12 -3.101 -4.083 -0.818 1.00 0.00 C ATOM 191 CG ARG A 12 -2.565 -5.490 -0.529 1.00 0.00 C ATOM 192 CD ARG A 12 -1.558 -5.892 -1.614 1.00 0.00 C ATOM 193 NE ARG A 12 -2.360 -6.612 -2.645 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.997 -5.941 -3.568 1.00 0.00 C ATOM 195 NH1 ARG A 12 -2.328 -5.328 -4.510 1.00 0.00 N ATOM 196 NH2 ARG A 12 -4.301 -5.884 -3.546 1.00 0.00 N ATOM 0 H ARG A 12 -4.024 -2.002 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.601 -3.444 0.635 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.102 -3.972 -0.402 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.184 -3.928 -1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.088 -5.514 0.451 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.388 -6.204 -0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.066 -5.017 -2.038 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.775 -6.532 -1.207 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.411 -7.631 -2.630 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.309 -5.374 -4.524 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.825 -4.804 -5.230 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.820 -6.362 -2.810 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.801 -5.361 -4.265 1.00 0.00 H new ATOM 210 N TRP A 13 -1.516 -1.686 -2.139 1.00 0.00 N ATOM 211 CA TRP A 13 -0.552 -1.185 -3.170 1.00 0.00 C ATOM 212 C TRP A 13 0.564 -0.378 -2.484 1.00 0.00 C ATOM 213 O TRP A 13 1.733 -0.569 -2.759 1.00 0.00 O ATOM 214 CB TRP A 13 -1.403 -0.328 -4.140 1.00 0.00 C ATOM 215 CG TRP A 13 -0.923 1.096 -4.194 1.00 0.00 C ATOM 216 CD1 TRP A 13 -1.627 2.165 -3.758 1.00 0.00 C ATOM 217 CD2 TRP A 13 0.338 1.622 -4.708 1.00 0.00 C ATOM 218 NE1 TRP A 13 -0.880 3.311 -3.966 1.00 0.00 N ATOM 219 CE2 TRP A 13 0.338 3.028 -4.548 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.470 1.022 -5.289 1.00 0.00 C ATOM 221 CZ2 TRP A 13 1.422 3.811 -4.950 1.00 0.00 C ATOM 222 CZ3 TRP A 13 2.562 1.807 -5.694 1.00 0.00 C ATOM 223 CH2 TRP A 13 2.537 3.198 -5.525 1.00 0.00 C ATOM 0 H TRP A 13 -2.456 -1.294 -2.198 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.050 -1.984 -3.716 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.364 -0.763 -5.139 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.446 -0.348 -3.824 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.613 2.130 -3.318 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.192 4.250 -3.719 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.500 -0.049 -5.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.398 4.883 -4.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 3.426 1.336 -6.138 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.380 3.796 -5.839 1.00 0.00 H new ATOM 234 N GLU A 14 0.210 0.507 -1.585 1.00 0.00 N ATOM 235 CA GLU A 14 1.251 1.313 -0.873 1.00 0.00 C ATOM 236 C GLU A 14 2.065 0.409 0.058 1.00 0.00 C ATOM 237 O GLU A 14 3.258 0.593 0.223 1.00 0.00 O ATOM 238 CB GLU A 14 0.474 2.364 -0.078 1.00 0.00 C ATOM 239 CG GLU A 14 0.095 3.518 -1.012 1.00 0.00 C ATOM 240 CD GLU A 14 0.257 4.852 -0.278 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.387 5.279 -0.107 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.752 5.426 0.100 1.00 0.00 O ATOM 0 H GLU A 14 -0.753 0.706 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 14 1.959 1.778 -1.559 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.423 1.921 0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.079 2.733 0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.727 3.502 -1.900 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.934 3.401 -1.351 1.00 0.00 H new ATOM 249 N ASN A 15 1.432 -0.577 0.654 1.00 0.00 N ATOM 250 CA ASN A 15 2.172 -1.510 1.557 1.00 0.00 C ATOM 251 C ASN A 15 3.346 -2.130 0.790 1.00 0.00 C ATOM 252 O ASN A 15 4.479 -2.062 1.222 1.00 0.00 O ATOM 253 CB ASN A 15 1.152 -2.585 1.961 1.00 0.00 C ATOM 254 CG ASN A 15 1.876 -3.808 2.538 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.539 -4.931 2.221 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.868 -3.641 3.371 1.00 0.00 N ATOM 0 H ASN A 15 0.436 -0.773 0.552 1.00 0.00 H new ATOM 0 HA ASN A 15 2.582 -1.010 2.434 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.459 -2.181 2.699 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.559 -2.879 1.095 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.356 -4.452 3.752 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.155 -2.700 3.640 1.00 0.00 H new ATOM 263 N TRP A 16 3.079 -2.713 -0.354 1.00 0.00 N ATOM 264 CA TRP A 16 4.179 -3.316 -1.164 1.00 0.00 C ATOM 265 C TRP A 16 5.118 -2.205 -1.656 1.00 0.00 C ATOM 266 O TRP A 16 6.324 -2.350 -1.632 1.00 0.00 O ATOM 267 CB TRP A 16 3.484 -4.009 -2.346 1.00 0.00 C ATOM 268 CG TRP A 16 4.441 -4.134 -3.492 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.353 -5.122 -3.641 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.606 -3.248 -4.639 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.064 -4.903 -4.806 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.640 -3.761 -5.457 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.964 -2.064 -5.045 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.026 -3.121 -6.634 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.350 -1.417 -6.230 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.380 -1.945 -7.023 1.00 0.00 C ATOM 0 H TRP A 16 2.147 -2.796 -0.760 1.00 0.00 H new ATOM 0 HA TRP A 16 4.782 -4.022 -0.593 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.131 -4.995 -2.045 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.608 -3.437 -2.652 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.501 -5.947 -2.961 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.811 -5.511 -5.144 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.170 -1.650 -4.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.819 -3.532 -7.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.851 -0.508 -6.533 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.673 -1.443 -7.933 1.00 0.00 H new ATOM 287 N PHE A 17 4.565 -1.101 -2.098 1.00 0.00 N ATOM 288 CA PHE A 17 5.413 0.027 -2.591 1.00 0.00 C ATOM 289 C PHE A 17 6.422 0.429 -1.511 1.00 0.00 C ATOM 290 O PHE A 17 7.617 0.399 -1.729 1.00 0.00 O ATOM 291 CB PHE A 17 4.430 1.171 -2.875 1.00 0.00 C ATOM 292 CG PHE A 17 5.193 2.444 -3.158 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.947 2.565 -4.331 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.148 3.503 -2.242 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.654 3.745 -4.588 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.855 4.682 -2.500 1.00 0.00 C ATOM 297 CZ PHE A 17 6.609 4.802 -3.673 1.00 0.00 C ATOM 0 H PHE A 17 3.560 -0.933 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 17 5.987 -0.238 -3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.799 0.917 -3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.769 1.315 -2.020 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.983 1.749 -5.037 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.567 3.409 -1.336 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.235 3.840 -5.494 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.819 5.499 -1.795 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.157 5.711 -3.872 1.00 0.00 H new ATOM 307 N TRP A 18 5.951 0.790 -0.344 1.00 0.00 N ATOM 308 CA TRP A 18 6.885 1.182 0.757 1.00 0.00 C ATOM 309 C TRP A 18 7.745 -0.018 1.174 1.00 0.00 C ATOM 310 O TRP A 18 8.891 0.138 1.547 1.00 0.00 O ATOM 311 CB TRP A 18 5.988 1.640 1.910 1.00 0.00 C ATOM 312 CG TRP A 18 5.416 2.988 1.594 1.00 0.00 C ATOM 313 CD1 TRP A 18 4.100 3.302 1.646 1.00 0.00 C ATOM 314 CD2 TRP A 18 6.110 4.201 1.177 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.943 4.629 1.288 1.00 0.00 N ATOM 316 CE2 TRP A 18 5.152 5.226 0.990 1.00 0.00 C ATOM 317 CE3 TRP A 18 7.463 4.509 0.946 1.00 0.00 C ATOM 318 CZ2 TRP A 18 5.523 6.509 0.588 1.00 0.00 C ATOM 319 CZ3 TRP A 18 7.840 5.800 0.540 1.00 0.00 C ATOM 320 CH2 TRP A 18 6.871 6.797 0.361 1.00 0.00 C ATOM 0 H TRP A 18 4.960 0.830 -0.105 1.00 0.00 H new ATOM 0 HA TRP A 18 7.573 1.971 0.451 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.185 0.920 2.068 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.562 1.685 2.836 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.303 2.627 1.922 1.00 0.00 H new ATOM 0 HE1 TRP A 18 3.043 5.108 1.249 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.217 3.748 1.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.773 7.275 0.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.882 6.025 0.365 1.00 0.00 H new ATOM 0 HH2 TRP A 18 7.166 7.787 0.048 1.00 0.00 H new ATOM 331 N ASN A 19 7.204 -1.215 1.100 1.00 0.00 N ATOM 332 CA ASN A 19 7.994 -2.431 1.479 1.00 0.00 C ATOM 333 C ASN A 19 9.297 -2.504 0.661 1.00 0.00 C ATOM 334 O ASN A 19 10.320 -2.936 1.156 1.00 0.00 O ATOM 335 CB ASN A 19 7.085 -3.618 1.147 1.00 0.00 C ATOM 336 CG ASN A 19 7.693 -4.908 1.703 1.00 0.00 C ATOM 337 OD1 ASN A 19 7.348 -5.335 2.786 1.00 0.00 O ATOM 338 ND2 ASN A 19 8.587 -5.551 1.004 1.00 0.00 N ATOM 0 H ASN A 19 6.249 -1.400 0.793 1.00 0.00 H new ATOM 0 HA ASN A 19 8.282 -2.419 2.530 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.094 -3.459 1.573 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.959 -3.700 0.067 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.996 -6.412 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.877 -5.193 0.094 1.00 0.00 H new ATOM 345 N VAL A 20 9.266 -2.083 -0.583 1.00 0.00 N ATOM 346 CA VAL A 20 10.507 -2.125 -1.428 1.00 0.00 C ATOM 347 C VAL A 20 11.116 -0.717 -1.586 1.00 0.00 C ATOM 348 O VAL A 20 12.215 -0.569 -2.089 1.00 0.00 O ATOM 349 CB VAL A 20 10.070 -2.685 -2.793 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.551 -4.116 -2.624 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.960 -1.815 -3.397 1.00 0.00 C ATOM 0 H VAL A 20 8.438 -1.713 -1.050 1.00 0.00 H new ATOM 0 HA VAL A 20 11.276 -2.746 -0.969 1.00 0.00 H new ATOM 0 HB VAL A 20 10.931 -2.681 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.243 -4.508 -3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.342 -4.744 -2.213 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.698 -4.116 -1.945 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.662 -2.224 -4.362 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.101 -1.804 -2.726 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.328 -0.798 -3.532 1.00 0.00 H new ATOM 361 N THR A 21 10.416 0.313 -1.164 1.00 0.00 N ATOM 362 CA THR A 21 10.959 1.703 -1.292 1.00 0.00 C ATOM 363 C THR A 21 11.689 2.115 -0.007 1.00 0.00 C ATOM 364 O THR A 21 12.656 2.850 -0.045 1.00 0.00 O ATOM 365 CB THR A 21 9.731 2.595 -1.533 1.00 0.00 C ATOM 366 OG1 THR A 21 9.118 2.233 -2.762 1.00 0.00 O ATOM 367 CG2 THR A 21 10.155 4.065 -1.595 1.00 0.00 C ATOM 0 H THR A 21 9.492 0.249 -0.737 1.00 0.00 H new ATOM 0 HA THR A 21 11.684 1.787 -2.102 1.00 0.00 H new ATOM 0 HB THR A 21 9.026 2.458 -0.713 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.486 1.500 -2.609 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.278 4.690 -1.766 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.624 4.348 -0.653 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.865 4.205 -2.410 1.00 0.00 H new ATOM 375 N LEU A 22 11.234 1.645 1.126 1.00 0.00 N ATOM 376 CA LEU A 22 11.903 2.006 2.418 1.00 0.00 C ATOM 377 C LEU A 22 13.128 1.114 2.669 1.00 0.00 C ATOM 378 O LEU A 22 14.001 1.456 3.445 1.00 0.00 O ATOM 379 CB LEU A 22 10.846 1.775 3.506 1.00 0.00 C ATOM 380 CG LEU A 22 9.679 2.751 3.322 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.566 2.406 4.312 1.00 0.00 C ATOM 382 CD2 LEU A 22 10.160 4.184 3.576 1.00 0.00 C ATOM 0 H LEU A 22 10.428 1.026 1.215 1.00 0.00 H new ATOM 0 HA LEU A 22 12.261 3.036 2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.483 0.748 3.459 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.292 1.910 4.491 1.00 0.00 H new ATOM 0 HG LEU A 22 9.300 2.672 2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.735 3.100 4.182 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.220 1.388 4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.948 2.484 5.330 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.328 4.876 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.542 4.265 4.594 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.953 4.432 2.871 1.00 0.00 H new ATOM 394 N ARG A 23 13.197 -0.025 2.023 1.00 0.00 N ATOM 395 CA ARG A 23 14.361 -0.946 2.224 1.00 0.00 C ATOM 396 C ARG A 23 15.672 -0.290 1.753 1.00 0.00 C ATOM 397 O ARG A 23 16.626 -0.237 2.507 1.00 0.00 O ATOM 398 CB ARG A 23 14.046 -2.198 1.395 1.00 0.00 C ATOM 399 CG ARG A 23 14.477 -3.448 2.168 1.00 0.00 C ATOM 400 CD ARG A 23 15.932 -3.785 1.830 1.00 0.00 C ATOM 401 NE ARG A 23 16.470 -4.458 3.048 1.00 0.00 N ATOM 402 CZ ARG A 23 16.296 -5.743 3.217 1.00 0.00 C ATOM 403 NH1 ARG A 23 17.144 -6.591 2.694 1.00 0.00 N ATOM 404 NH2 ARG A 23 15.276 -6.177 3.910 1.00 0.00 N ATOM 0 H ARG A 23 12.495 -0.358 1.363 1.00 0.00 H new ATOM 0 HA ARG A 23 14.502 -1.188 3.278 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.979 -2.243 1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.566 -2.153 0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 23 14.372 -3.279 3.240 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.830 -4.287 1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 23 15.993 -4.438 0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.500 -2.885 1.594 1.00 0.00 H new ATOM 0 HE ARG A 23 16.974 -3.915 3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 23 17.940 -6.250 2.155 1.00 0.00 H new ATOM 0 HH12 ARG A 23 17.009 -7.594 2.825 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.617 -5.514 4.318 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.139 -7.179 4.043 1.00 0.00 H new ATOM 418 N PRO A 24 15.689 0.195 0.525 1.00 0.00 N ATOM 419 CA PRO A 24 16.913 0.849 -0.013 1.00 0.00 C ATOM 420 C PRO A 24 17.044 2.284 0.529 1.00 0.00 C ATOM 421 O PRO A 24 17.233 3.225 -0.221 1.00 0.00 O ATOM 422 CB PRO A 24 16.680 0.854 -1.521 1.00 0.00 C ATOM 423 CG PRO A 24 15.193 0.816 -1.695 1.00 0.00 C ATOM 424 CD PRO A 24 14.600 0.179 -0.463 1.00 0.00 C ATOM 0 HA PRO A 24 17.832 0.337 0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.107 1.745 -1.981 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.153 -0.007 -1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.799 1.823 -1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.927 0.246 -2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.734 0.736 -0.107 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.264 -0.838 -0.666 1.00 0.00 H new ATOM 432 N GLU A 25 16.948 2.456 1.826 1.00 0.00 N ATOM 433 CA GLU A 25 17.067 3.821 2.426 1.00 0.00 C ATOM 434 C GLU A 25 17.267 3.716 3.943 1.00 0.00 C ATOM 435 O GLU A 25 16.974 2.702 4.549 1.00 0.00 O ATOM 436 CB GLU A 25 15.738 4.520 2.110 1.00 0.00 C ATOM 437 CG GLU A 25 16.009 5.821 1.346 1.00 0.00 C ATOM 438 CD GLU A 25 16.547 6.883 2.310 1.00 0.00 C ATOM 439 OE1 GLU A 25 15.743 7.602 2.880 1.00 0.00 O ATOM 440 OE2 GLU A 25 17.756 6.959 2.461 1.00 0.00 O ATOM 0 H GLU A 25 16.791 1.704 2.498 1.00 0.00 H new ATOM 0 HA GLU A 25 17.919 4.370 2.027 1.00 0.00 H new ATOM 0 HB2 GLU A 25 15.103 3.863 1.516 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.200 4.734 3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.729 5.642 0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 25 15.092 6.175 0.874 1.00 0.00 H new ATOM 447 N ARG A 26 17.766 4.759 4.559 1.00 0.00 N ATOM 448 CA ARG A 26 17.989 4.731 6.038 1.00 0.00 C ATOM 449 C ARG A 26 17.797 6.133 6.635 1.00 0.00 C ATOM 450 O ARG A 26 17.207 6.223 7.699 1.00 0.00 O ATOM 451 CB ARG A 26 19.438 4.264 6.216 1.00 0.00 C ATOM 452 CG ARG A 26 19.497 3.165 7.281 1.00 0.00 C ATOM 453 CD ARG A 26 19.468 3.799 8.676 1.00 0.00 C ATOM 454 NE ARG A 26 18.984 2.717 9.581 1.00 0.00 N ATOM 455 CZ ARG A 26 17.848 2.852 10.212 1.00 0.00 C ATOM 456 NH1 ARG A 26 17.811 3.464 11.366 1.00 0.00 N ATOM 457 NH2 ARG A 26 16.749 2.373 9.686 1.00 0.00 N ATOM 458 OXT ARG A 26 18.245 7.089 6.021 1.00 0.00 O ATOM 0 H ARG A 26 18.029 5.631 4.100 1.00 0.00 H new ATOM 0 HA ARG A 26 17.284 4.073 6.546 1.00 0.00 H new ATOM 0 HB2 ARG A 26 19.829 3.889 5.270 1.00 0.00 H new ATOM 0 HB3 ARG A 26 20.068 5.104 6.510 1.00 0.00 H new ATOM 0 HG2 ARG A 26 18.654 2.484 7.162 1.00 0.00 H new ATOM 0 HG3 ARG A 26 20.404 2.574 7.158 1.00 0.00 H new ATOM 0 HD2 ARG A 26 20.457 4.148 8.972 1.00 0.00 H new ATOM 0 HD3 ARG A 26 18.804 4.663 8.703 1.00 0.00 H new ATOM 0 HE ARG A 26 19.540 1.871 9.707 1.00 0.00 H new ATOM 0 HH11 ARG A 26 18.669 3.836 11.774 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.924 3.570 11.859 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.781 1.895 8.785 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.861 2.477 10.177 1.00 0.00 H new TER 472 ARG A 26