USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 234 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 17 HIS : no HE2:sc= -1.7 K(o=-3,f=-6.2!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.56 K(o=-3,f=-3.6) USER MOD Set 1.3: A 22 SER OG : rot 63:sc= 1.28 USER MOD Set 2.1: A 1 TYR N :NH3+ 172:sc= -0.0521 (180deg=0) USER MOD Set 2.2: A 3 HIS : no HD1:sc= -0.984 K(o=-1,f=-2) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.0305 X(o=-0.031,f=-0.22) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0116) USER MOD Single : A 13 SER OG : rot 180:sc=-0.00102 USER MOD Single : A 15 SER OG : rot 180:sc= -0.814 USER MOD Single : A 25 GLN : amide:sc= -6.96! C(o=-7!,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.592 -1.650 -2.686 1.00 21.23 N ATOM 2 CA TYR A 1 3.026 -0.735 -1.702 1.00 50.43 C ATOM 3 C TYR A 1 2.729 0.624 -2.330 1.00 64.11 C ATOM 4 O TYR A 1 1.591 1.092 -2.316 1.00 75.33 O ATOM 5 CB TYR A 1 3.984 -0.565 -0.522 1.00 34.14 C ATOM 6 CG TYR A 1 4.024 -1.762 0.402 1.00 41.32 C ATOM 7 CD1 TYR A 1 5.159 -2.559 0.487 1.00 33.45 C ATOM 8 CD2 TYR A 1 2.928 -2.095 1.188 1.00 60.44 C ATOM 9 CE1 TYR A 1 5.200 -3.654 1.329 1.00 22.21 C ATOM 10 CE2 TYR A 1 2.961 -3.187 2.033 1.00 22.30 C ATOM 11 CZ TYR A 1 4.099 -3.964 2.100 1.00 2.32 C ATOM 12 OH TYR A 1 4.136 -5.053 2.940 1.00 33.11 O ATOM 0 H1 TYR A 1 3.911 -2.518 -2.210 1.00 21.23 H new ATOM 0 H2 TYR A 1 2.869 -1.889 -3.394 1.00 21.23 H new ATOM 0 H3 TYR A 1 4.401 -1.197 -3.157 1.00 21.23 H new ATOM 0 HA TYR A 1 2.090 -1.162 -1.343 1.00 50.43 H new ATOM 0 HB2 TYR A 1 4.988 -0.377 -0.904 1.00 34.14 H new ATOM 0 HB3 TYR A 1 3.690 0.315 0.050 1.00 34.14 H new ATOM 0 HD1 TYR A 1 6.023 -2.319 -0.115 1.00 33.45 H new ATOM 0 HD2 TYR A 1 2.035 -1.490 1.137 1.00 60.44 H new ATOM 0 HE1 TYR A 1 6.090 -4.264 1.383 1.00 22.21 H new ATOM 0 HE2 TYR A 1 2.100 -3.431 2.638 1.00 22.30 H new ATOM 0 HH TYR A 1 3.281 -5.131 3.412 1.00 33.11 H new ATOM 22 N TYR A 2 3.762 1.252 -2.881 1.00 24.25 N ATOM 23 CA TYR A 2 3.615 2.557 -3.512 1.00 52.55 C ATOM 24 C TYR A 2 3.528 2.422 -5.030 1.00 22.24 C ATOM 25 O TYR A 2 2.775 3.141 -5.687 1.00 71.31 O ATOM 26 CB TYR A 2 4.788 3.465 -3.137 1.00 35.24 C ATOM 27 CG TYR A 2 5.966 2.720 -2.551 1.00 50.02 C ATOM 28 CD1 TYR A 2 6.205 2.724 -1.182 1.00 74.13 C ATOM 29 CD2 TYR A 2 6.841 2.013 -3.367 1.00 2.53 C ATOM 30 CE1 TYR A 2 7.280 2.045 -0.643 1.00 4.41 C ATOM 31 CE2 TYR A 2 7.919 1.331 -2.836 1.00 34.01 C ATOM 32 CZ TYR A 2 8.134 1.350 -1.474 1.00 2.13 C ATOM 33 OH TYR A 2 9.207 0.673 -0.941 1.00 61.22 O ATOM 0 H TYR A 2 4.711 0.878 -2.903 1.00 24.25 H new ATOM 0 HA TYR A 2 2.689 3.003 -3.151 1.00 52.55 H new ATOM 0 HB2 TYR A 2 5.116 4.006 -4.024 1.00 35.24 H new ATOM 0 HB3 TYR A 2 4.445 4.209 -2.418 1.00 35.24 H new ATOM 0 HD1 TYR A 2 5.539 3.267 -0.528 1.00 74.13 H new ATOM 0 HD2 TYR A 2 6.676 1.996 -4.434 1.00 2.53 H new ATOM 0 HE1 TYR A 2 7.451 2.058 0.423 1.00 4.41 H new ATOM 0 HE2 TYR A 2 8.589 0.786 -3.484 1.00 34.01 H new ATOM 0 HH TYR A 2 9.708 0.235 -1.661 1.00 61.22 H new ATOM 43 N HIS A 3 4.305 1.494 -5.579 1.00 72.45 N ATOM 44 CA HIS A 3 4.316 1.261 -7.019 1.00 40.24 C ATOM 45 C HIS A 3 2.898 1.076 -7.551 1.00 11.21 C ATOM 46 O HIS A 3 2.635 1.289 -8.735 1.00 11.44 O ATOM 47 CB HIS A 3 5.162 0.032 -7.352 1.00 43.03 C ATOM 48 CG HIS A 3 4.455 -1.266 -7.111 1.00 14.31 C ATOM 49 ND1 HIS A 3 4.405 -2.281 -8.043 1.00 5.22 N ATOM 50 CD2 HIS A 3 3.766 -1.712 -6.034 1.00 42.31 C ATOM 51 CE1 HIS A 3 3.716 -3.294 -7.550 1.00 70.45 C ATOM 52 NE2 HIS A 3 3.317 -2.975 -6.333 1.00 2.35 N ATOM 0 H HIS A 3 4.935 0.891 -5.049 1.00 72.45 H new ATOM 0 HA HIS A 3 4.754 2.136 -7.500 1.00 40.24 H new ATOM 0 HB2 HIS A 3 5.465 0.082 -8.398 1.00 43.03 H new ATOM 0 HB3 HIS A 3 6.073 0.056 -6.755 1.00 43.03 H new ATOM 0 HD2 HIS A 3 3.600 -1.175 -5.112 1.00 42.31 H new ATOM 0 HE1 HIS A 3 3.513 -4.226 -8.057 1.00 70.45 H new ATOM 0 HE2 HIS A 3 2.765 -3.570 -5.715 1.00 2.35 H new ATOM 60 N PHE A 4 1.988 0.678 -6.668 1.00 72.55 N ATOM 61 CA PHE A 4 0.597 0.462 -7.049 1.00 53.03 C ATOM 62 C PHE A 4 -0.015 1.738 -7.619 1.00 13.51 C ATOM 63 O PHE A 4 -1.065 1.703 -8.261 1.00 43.14 O ATOM 64 CB PHE A 4 -0.217 -0.013 -5.843 1.00 44.14 C ATOM 65 CG PHE A 4 -1.267 -1.028 -6.191 1.00 74.24 C ATOM 66 CD1 PHE A 4 -2.613 -0.709 -6.107 1.00 40.15 C ATOM 67 CD2 PHE A 4 -0.909 -2.302 -6.602 1.00 33.32 C ATOM 68 CE1 PHE A 4 -3.582 -1.641 -6.427 1.00 54.33 C ATOM 69 CE2 PHE A 4 -1.874 -3.238 -6.923 1.00 72.13 C ATOM 70 CZ PHE A 4 -3.212 -2.907 -6.835 1.00 34.43 C ATOM 0 H PHE A 4 2.189 0.499 -5.684 1.00 72.55 H new ATOM 0 HA PHE A 4 0.573 -0.308 -7.820 1.00 53.03 H new ATOM 0 HB2 PHE A 4 0.460 -0.441 -5.104 1.00 44.14 H new ATOM 0 HB3 PHE A 4 -0.696 0.848 -5.376 1.00 44.14 H new ATOM 0 HD1 PHE A 4 -2.908 0.280 -5.788 1.00 40.15 H new ATOM 0 HD2 PHE A 4 0.136 -2.567 -6.672 1.00 33.32 H new ATOM 0 HE1 PHE A 4 -4.628 -1.379 -6.358 1.00 54.33 H new ATOM 0 HE2 PHE A 4 -1.582 -4.227 -7.242 1.00 72.13 H new ATOM 0 HZ PHE A 4 -3.967 -3.637 -7.085 1.00 34.43 H new ATOM 80 N TRP A 5 0.648 2.864 -7.378 1.00 31.51 N ATOM 81 CA TRP A 5 0.169 4.152 -7.866 1.00 44.01 C ATOM 82 C TRP A 5 0.227 4.213 -9.388 1.00 71.25 C ATOM 83 O TRP A 5 -0.635 4.816 -10.028 1.00 74.34 O ATOM 84 CB TRP A 5 1.000 5.288 -7.266 1.00 54.03 C ATOM 85 CG TRP A 5 2.355 5.427 -7.891 1.00 53.41 C ATOM 86 CD1 TRP A 5 3.248 4.426 -8.142 1.00 64.33 C ATOM 87 CD2 TRP A 5 2.970 6.639 -8.342 1.00 1.13 C ATOM 88 NE1 TRP A 5 4.382 4.942 -8.722 1.00 24.21 N ATOM 89 CE2 TRP A 5 4.236 6.297 -8.856 1.00 3.12 C ATOM 90 CE3 TRP A 5 2.574 7.979 -8.363 1.00 2.11 C ATOM 91 CZ2 TRP A 5 5.107 7.247 -9.383 1.00 12.53 C ATOM 92 CZ3 TRP A 5 3.439 8.921 -8.886 1.00 5.11 C ATOM 93 CH2 TRP A 5 4.693 8.552 -9.391 1.00 24.13 C ATOM 0 H TRP A 5 1.518 2.911 -6.848 1.00 31.51 H new ATOM 0 HA TRP A 5 -0.870 4.267 -7.556 1.00 44.01 H new ATOM 0 HB2 TRP A 5 0.457 6.226 -7.381 1.00 54.03 H new ATOM 0 HB3 TRP A 5 1.117 5.117 -6.196 1.00 54.03 H new ATOM 0 HD1 TRP A 5 3.087 3.382 -7.918 1.00 64.33 H new ATOM 0 HE1 TRP A 5 5.200 4.403 -9.007 1.00 24.21 H new ATOM 0 HE3 TRP A 5 1.609 8.273 -7.977 1.00 2.11 H new ATOM 0 HZ2 TRP A 5 6.074 6.965 -9.771 1.00 12.53 H new ATOM 0 HZ3 TRP A 5 3.144 9.960 -8.906 1.00 5.11 H new ATOM 0 HH2 TRP A 5 5.346 9.312 -9.794 1.00 24.13 H new ATOM 104 N HIS A 6 1.248 3.585 -9.964 1.00 33.15 N ATOM 105 CA HIS A 6 1.416 3.567 -11.412 1.00 44.42 C ATOM 106 C HIS A 6 1.186 2.166 -11.969 1.00 61.21 C ATOM 107 O HIS A 6 0.597 2.001 -13.037 1.00 52.04 O ATOM 108 CB HIS A 6 2.815 4.055 -11.790 1.00 3.41 C ATOM 109 CG HIS A 6 2.904 4.601 -13.182 1.00 12.22 C ATOM 110 ND1 HIS A 6 2.014 5.526 -13.685 1.00 52.24 N ATOM 111 CD2 HIS A 6 3.785 4.349 -14.177 1.00 62.45 C ATOM 112 CE1 HIS A 6 2.343 5.818 -14.931 1.00 72.42 C ATOM 113 NE2 HIS A 6 3.415 5.117 -15.254 1.00 32.41 N ATOM 0 H HIS A 6 1.971 3.082 -9.449 1.00 33.15 H new ATOM 0 HA HIS A 6 0.675 4.238 -11.847 1.00 44.42 H new ATOM 0 HB2 HIS A 6 3.124 4.827 -11.085 1.00 3.41 H new ATOM 0 HB3 HIS A 6 3.519 3.229 -11.687 1.00 3.41 H new ATOM 0 HD2 HIS A 6 4.624 3.670 -14.133 1.00 62.45 H new ATOM 0 HE1 HIS A 6 1.824 6.512 -15.576 1.00 72.42 H new ATOM 0 HE2 HIS A 6 3.890 5.142 -16.156 1.00 32.41 H new ATOM 121 N ARG A 7 1.655 1.160 -11.239 1.00 23.44 N ATOM 122 CA ARG A 7 1.502 -0.227 -11.661 1.00 22.52 C ATOM 123 C ARG A 7 0.050 -0.678 -11.532 1.00 52.45 C ATOM 124 O ARG A 7 -0.612 -0.965 -12.529 1.00 11.21 O ATOM 125 CB ARG A 7 2.405 -1.139 -10.828 1.00 63.00 C ATOM 126 CG ARG A 7 3.864 -0.713 -10.826 1.00 24.42 C ATOM 127 CD ARG A 7 4.758 -1.783 -11.435 1.00 13.13 C ATOM 128 NE ARG A 7 4.686 -1.791 -12.893 1.00 52.33 N ATOM 129 CZ ARG A 7 5.461 -2.546 -13.663 1.00 62.03 C ATOM 130 NH1 ARG A 7 6.362 -3.351 -13.116 1.00 52.33 N ATOM 131 NH2 ARG A 7 5.336 -2.498 -14.983 1.00 40.34 N ATOM 0 H ARG A 7 2.144 1.279 -10.352 1.00 23.44 H new ATOM 0 HA ARG A 7 1.795 -0.295 -12.709 1.00 22.52 H new ATOM 0 HB2 ARG A 7 2.040 -1.159 -9.801 1.00 63.00 H new ATOM 0 HB3 ARG A 7 2.333 -2.157 -11.212 1.00 63.00 H new ATOM 0 HG2 ARG A 7 3.974 0.216 -11.386 1.00 24.42 H new ATOM 0 HG3 ARG A 7 4.183 -0.509 -9.804 1.00 24.42 H new ATOM 0 HD2 ARG A 7 5.789 -1.614 -11.124 1.00 13.13 H new ATOM 0 HD3 ARG A 7 4.466 -2.761 -11.052 1.00 13.13 H new ATOM 0 HE ARG A 7 4.003 -1.183 -13.345 1.00 52.33 H new ATOM 0 HH11 ARG A 7 6.461 -3.391 -12.102 1.00 52.33 H new ATOM 0 HH12 ARG A 7 6.956 -3.930 -13.710 1.00 52.33 H new ATOM 0 HH21 ARG A 7 4.644 -1.881 -15.408 1.00 40.34 H new ATOM 0 HH22 ARG A 7 5.932 -3.078 -15.573 1.00 40.34 H new ATOM 145 N GLY A 8 -0.439 -0.737 -10.297 1.00 72.14 N ATOM 146 CA GLY A 8 -1.809 -1.154 -10.061 1.00 51.42 C ATOM 147 C GLY A 8 -2.813 -0.289 -10.797 1.00 11.50 C ATOM 148 O GLY A 8 -3.955 -0.695 -11.010 1.00 74.15 O ATOM 0 H GLY A 8 0.089 -0.504 -9.456 1.00 72.14 H new ATOM 0 HA2 GLY A 8 -1.929 -2.191 -10.374 1.00 51.42 H new ATOM 0 HA3 GLY A 8 -2.018 -1.118 -8.992 1.00 51.42 H new ATOM 152 N VAL A 9 -2.388 0.910 -11.185 1.00 23.42 N ATOM 153 CA VAL A 9 -3.258 1.835 -11.900 1.00 41.14 C ATOM 154 C VAL A 9 -3.128 1.656 -13.409 1.00 15.42 C ATOM 155 O VAL A 9 -3.947 2.161 -14.178 1.00 51.02 O ATOM 156 CB VAL A 9 -2.940 3.298 -11.539 1.00 2.13 C ATOM 157 CG1 VAL A 9 -3.907 4.243 -12.235 1.00 35.03 C ATOM 158 CG2 VAL A 9 -2.981 3.495 -10.031 1.00 34.22 C ATOM 0 H VAL A 9 -1.446 1.263 -11.016 1.00 23.42 H new ATOM 0 HA VAL A 9 -4.280 1.608 -11.596 1.00 41.14 H new ATOM 0 HB VAL A 9 -1.933 3.529 -11.886 1.00 2.13 H new ATOM 0 HG11 VAL A 9 -3.666 5.272 -11.968 1.00 35.03 H new ATOM 0 HG12 VAL A 9 -3.823 4.120 -13.315 1.00 35.03 H new ATOM 0 HG13 VAL A 9 -4.926 4.016 -11.922 1.00 35.03 H new ATOM 0 HG21 VAL A 9 -2.754 4.534 -9.794 1.00 34.22 H new ATOM 0 HG22 VAL A 9 -3.975 3.246 -9.658 1.00 34.22 H new ATOM 0 HG23 VAL A 9 -2.244 2.846 -9.559 1.00 34.22 H new ATOM 168 N THR A 10 -2.094 0.934 -13.827 1.00 61.41 N ATOM 169 CA THR A 10 -1.856 0.688 -15.244 1.00 0.12 C ATOM 170 C THR A 10 -3.025 -0.057 -15.877 1.00 34.44 C ATOM 171 O THR A 10 -3.131 -0.145 -17.100 1.00 42.42 O ATOM 172 CB THR A 10 -0.565 -0.123 -15.464 1.00 51.14 C ATOM 173 OG1 THR A 10 -0.048 0.126 -16.776 1.00 52.13 O ATOM 174 CG2 THR A 10 -0.825 -1.612 -15.290 1.00 51.34 C ATOM 0 H THR A 10 -1.407 0.509 -13.204 1.00 61.41 H new ATOM 0 HA THR A 10 -1.750 1.663 -15.720 1.00 0.12 H new ATOM 0 HB THR A 10 0.167 0.191 -14.720 1.00 51.14 H new ATOM 0 HG1 THR A 10 0.773 -0.392 -16.908 1.00 52.13 H new ATOM 0 HG21 THR A 10 0.101 -2.164 -15.450 1.00 51.34 H new ATOM 0 HG22 THR A 10 -1.191 -1.802 -14.281 1.00 51.34 H new ATOM 0 HG23 THR A 10 -1.572 -1.938 -16.014 1.00 51.34 H new ATOM 182 N LYS A 11 -3.903 -0.594 -15.036 1.00 15.20 N ATOM 183 CA LYS A 11 -5.068 -1.331 -15.512 1.00 42.14 C ATOM 184 C LYS A 11 -5.824 -0.530 -16.568 1.00 31.32 C ATOM 185 O LYS A 11 -6.276 -1.081 -17.572 1.00 15.13 O ATOM 186 CB LYS A 11 -5.999 -1.663 -14.345 1.00 34.43 C ATOM 187 CG LYS A 11 -7.382 -1.049 -14.476 1.00 75.42 C ATOM 188 CD LYS A 11 -8.277 -1.435 -13.310 1.00 3.44 C ATOM 189 CE LYS A 11 -9.559 -0.617 -13.297 1.00 74.31 C ATOM 190 NZ LYS A 11 -9.332 0.763 -12.787 1.00 55.44 N ATOM 0 H LYS A 11 -3.830 -0.532 -14.021 1.00 15.20 H new ATOM 0 HA LYS A 11 -4.720 -2.259 -15.965 1.00 42.14 H new ATOM 0 HB2 LYS A 11 -6.097 -2.746 -14.266 1.00 34.43 H new ATOM 0 HB3 LYS A 11 -5.543 -1.316 -13.418 1.00 34.43 H new ATOM 0 HG2 LYS A 11 -7.296 0.036 -14.526 1.00 75.42 H new ATOM 0 HG3 LYS A 11 -7.839 -1.376 -15.410 1.00 75.42 H new ATOM 0 HD2 LYS A 11 -8.521 -2.495 -13.373 1.00 3.44 H new ATOM 0 HD3 LYS A 11 -7.740 -1.287 -12.373 1.00 3.44 H new ATOM 0 HE2 LYS A 11 -9.969 -0.568 -14.306 1.00 74.31 H new ATOM 0 HE3 LYS A 11 -10.302 -1.116 -12.675 1.00 74.31 H new ATOM 0 HZ1 LYS A 11 -10.238 1.271 -12.746 1.00 55.44 H new ATOM 0 HZ2 LYS A 11 -8.917 0.717 -11.834 1.00 55.44 H new ATOM 0 HZ3 LYS A 11 -8.681 1.266 -13.424 1.00 55.44 H new ATOM 204 N ARG A 12 -5.956 0.771 -16.335 1.00 11.44 N ATOM 205 CA ARG A 12 -6.657 1.647 -17.266 1.00 12.13 C ATOM 206 C ARG A 12 -5.725 2.114 -18.380 1.00 71.41 C ATOM 207 O ARG A 12 -6.177 2.541 -19.442 1.00 63.05 O ATOM 208 CB ARG A 12 -7.232 2.857 -16.527 1.00 4.22 C ATOM 209 CG ARG A 12 -6.241 3.523 -15.586 1.00 3.00 C ATOM 210 CD ARG A 12 -6.126 5.014 -15.862 1.00 12.11 C ATOM 211 NE ARG A 12 -7.415 5.692 -15.749 1.00 3.21 N ATOM 212 CZ ARG A 12 -7.621 6.947 -16.133 1.00 61.00 C ATOM 213 NH1 ARG A 12 -6.629 7.656 -16.653 1.00 3.33 N ATOM 214 NH2 ARG A 12 -8.822 7.494 -15.998 1.00 51.51 N ATOM 0 H ARG A 12 -5.587 1.242 -15.509 1.00 11.44 H new ATOM 0 HA ARG A 12 -7.474 1.081 -17.713 1.00 12.13 H new ATOM 0 HB2 ARG A 12 -7.575 3.589 -17.258 1.00 4.22 H new ATOM 0 HB3 ARG A 12 -8.106 2.542 -15.957 1.00 4.22 H new ATOM 0 HG2 ARG A 12 -6.556 3.366 -14.554 1.00 3.00 H new ATOM 0 HG3 ARG A 12 -5.263 3.055 -15.696 1.00 3.00 H new ATOM 0 HD2 ARG A 12 -5.420 5.459 -15.161 1.00 12.11 H new ATOM 0 HD3 ARG A 12 -5.722 5.167 -16.863 1.00 12.11 H new ATOM 0 HE ARG A 12 -8.200 5.174 -15.354 1.00 3.21 H new ATOM 0 HH11 ARG A 12 -5.705 7.238 -16.759 1.00 3.33 H new ATOM 0 HH12 ARG A 12 -6.790 8.619 -16.947 1.00 3.33 H new ATOM 0 HH21 ARG A 12 -9.588 6.951 -15.599 1.00 51.51 H new ATOM 0 HH22 ARG A 12 -8.980 8.458 -16.293 1.00 51.51 H new ATOM 228 N SER A 13 -4.423 2.029 -18.129 1.00 65.34 N ATOM 229 CA SER A 13 -3.427 2.446 -19.109 1.00 43.05 C ATOM 230 C SER A 13 -3.148 1.329 -20.111 1.00 33.14 C ATOM 231 O SER A 13 -2.610 1.568 -21.193 1.00 15.55 O ATOM 232 CB SER A 13 -2.129 2.853 -18.408 1.00 73.21 C ATOM 233 OG SER A 13 -1.047 2.893 -19.322 1.00 24.55 O ATOM 0 H SER A 13 -4.033 1.675 -17.255 1.00 65.34 H new ATOM 0 HA SER A 13 -3.824 3.305 -19.650 1.00 43.05 H new ATOM 0 HB2 SER A 13 -2.254 3.832 -17.944 1.00 73.21 H new ATOM 0 HB3 SER A 13 -1.907 2.147 -17.608 1.00 73.21 H new ATOM 0 HG SER A 13 -0.230 3.157 -18.850 1.00 24.55 H new ATOM 239 N LEU A 14 -3.518 0.107 -19.742 1.00 0.40 N ATOM 240 CA LEU A 14 -3.309 -1.049 -20.607 1.00 1.14 C ATOM 241 C LEU A 14 -4.592 -1.416 -21.344 1.00 73.43 C ATOM 242 O LEU A 14 -4.552 -1.930 -22.462 1.00 72.12 O ATOM 243 CB LEU A 14 -2.820 -2.243 -19.785 1.00 45.12 C ATOM 244 CG LEU A 14 -3.779 -2.758 -18.712 1.00 75.02 C ATOM 245 CD1 LEU A 14 -4.702 -3.821 -19.287 1.00 60.54 C ATOM 246 CD2 LEU A 14 -3.005 -3.308 -17.523 1.00 50.42 C ATOM 0 H LEU A 14 -3.964 -0.109 -18.850 1.00 0.40 H new ATOM 0 HA LEU A 14 -2.550 -0.788 -21.345 1.00 1.14 H new ATOM 0 HB2 LEU A 14 -2.598 -3.062 -20.469 1.00 45.12 H new ATOM 0 HB3 LEU A 14 -1.882 -1.967 -19.303 1.00 45.12 H new ATOM 0 HG LEU A 14 -4.389 -1.923 -18.367 1.00 75.02 H new ATOM 0 HD11 LEU A 14 -5.378 -4.176 -18.509 1.00 60.54 H new ATOM 0 HD12 LEU A 14 -5.283 -3.395 -20.105 1.00 60.54 H new ATOM 0 HD13 LEU A 14 -4.108 -4.655 -19.660 1.00 60.54 H new ATOM 0 HD21 LEU A 14 -3.704 -3.670 -16.769 1.00 50.42 H new ATOM 0 HD22 LEU A 14 -2.369 -4.130 -17.852 1.00 50.42 H new ATOM 0 HD23 LEU A 14 -2.387 -2.519 -17.095 1.00 50.42 H new ATOM 258 N SER A 15 -5.730 -1.148 -20.712 1.00 11.42 N ATOM 259 CA SER A 15 -7.026 -1.451 -21.307 1.00 60.43 C ATOM 260 C SER A 15 -6.957 -1.369 -22.829 1.00 71.32 C ATOM 261 O SER A 15 -7.251 -2.329 -23.542 1.00 51.12 O ATOM 262 CB SER A 15 -8.091 -0.488 -20.781 1.00 14.11 C ATOM 263 OG SER A 15 -8.852 0.061 -21.843 1.00 72.10 O ATOM 0 H SER A 15 -5.781 -0.721 -19.787 1.00 11.42 H new ATOM 0 HA SER A 15 -7.297 -2.469 -21.027 1.00 60.43 H new ATOM 0 HB2 SER A 15 -8.751 -1.013 -20.090 1.00 14.11 H new ATOM 0 HB3 SER A 15 -7.614 0.315 -20.219 1.00 14.11 H new ATOM 0 HG SER A 15 -9.527 0.672 -21.480 1.00 72.10 H new ATOM 269 N PRO A 16 -6.559 -0.195 -23.340 1.00 53.41 N ATOM 270 CA PRO A 16 -6.442 0.042 -24.782 1.00 5.41 C ATOM 271 C PRO A 16 -5.284 -0.732 -25.404 1.00 13.50 C ATOM 272 O PRO A 16 -4.411 -0.150 -26.049 1.00 21.22 O ATOM 273 CB PRO A 16 -6.188 1.549 -24.874 1.00 50.21 C ATOM 274 CG PRO A 16 -5.573 1.911 -23.566 1.00 72.42 C ATOM 275 CD PRO A 16 -6.193 0.993 -22.549 1.00 72.54 C ATOM 0 HA PRO A 16 -7.329 -0.289 -25.323 1.00 5.41 H new ATOM 0 HB2 PRO A 16 -5.523 1.788 -25.704 1.00 50.21 H new ATOM 0 HB3 PRO A 16 -7.115 2.097 -25.041 1.00 50.21 H new ATOM 0 HG2 PRO A 16 -4.491 1.786 -23.596 1.00 72.42 H new ATOM 0 HG3 PRO A 16 -5.767 2.955 -23.319 1.00 72.42 H new ATOM 0 HD2 PRO A 16 -5.492 0.745 -21.752 1.00 72.54 H new ATOM 0 HD3 PRO A 16 -7.065 1.446 -22.077 1.00 72.54 H new ATOM 283 N HIS A 17 -5.284 -2.046 -25.207 1.00 62.21 N ATOM 284 CA HIS A 17 -4.234 -2.900 -25.750 1.00 64.23 C ATOM 285 C HIS A 17 -4.823 -4.176 -26.343 1.00 33.51 C ATOM 286 O HIS A 17 -6.035 -4.281 -26.534 1.00 61.13 O ATOM 287 CB HIS A 17 -3.218 -3.251 -24.662 1.00 75.01 C ATOM 288 CG HIS A 17 -3.706 -4.291 -23.701 1.00 60.32 C ATOM 289 ND1 HIS A 17 -2.862 -5.156 -23.037 1.00 34.42 N ATOM 290 CD2 HIS A 17 -4.959 -4.602 -23.293 1.00 4.32 C ATOM 291 CE1 HIS A 17 -3.575 -5.955 -22.263 1.00 32.14 C ATOM 292 NE2 HIS A 17 -4.850 -5.639 -22.399 1.00 53.22 N ATOM 0 H HIS A 17 -5.999 -2.543 -24.676 1.00 62.21 H new ATOM 0 HA HIS A 17 -3.729 -2.351 -26.545 1.00 64.23 H new ATOM 0 HB2 HIS A 17 -2.301 -3.605 -25.133 1.00 75.01 H new ATOM 0 HB3 HIS A 17 -2.964 -2.347 -24.108 1.00 75.01 H new ATOM 0 HD1 HIS A 17 -1.846 -5.176 -23.129 1.00 34.42 H new ATOM 0 HD2 HIS A 17 -5.874 -4.124 -23.611 1.00 4.32 H new ATOM 0 HE1 HIS A 17 -3.182 -6.734 -21.627 1.00 32.14 H new ATOM 300 N ARG A 18 -3.959 -5.144 -26.632 1.00 3.53 N ATOM 301 CA ARG A 18 -4.394 -6.412 -27.204 1.00 50.44 C ATOM 302 C ARG A 18 -5.589 -6.972 -26.439 1.00 54.12 C ATOM 303 O ARG A 18 -5.461 -7.486 -25.328 1.00 2.01 O ATOM 304 CB ARG A 18 -3.246 -7.423 -27.190 1.00 13.11 C ATOM 305 CG ARG A 18 -2.479 -7.492 -28.500 1.00 70.22 C ATOM 306 CD ARG A 18 -0.999 -7.207 -28.295 1.00 74.51 C ATOM 307 NE ARG A 18 -0.342 -6.805 -29.536 1.00 33.42 N ATOM 308 CZ ARG A 18 0.976 -6.790 -29.698 1.00 1.35 C ATOM 309 NH1 ARG A 18 1.774 -7.152 -28.702 1.00 73.13 N ATOM 310 NH2 ARG A 18 1.499 -6.411 -30.857 1.00 21.42 N ATOM 0 H ARG A 18 -2.953 -5.074 -26.479 1.00 3.53 H new ATOM 0 HA ARG A 18 -4.697 -6.232 -28.235 1.00 50.44 H new ATOM 0 HB2 ARG A 18 -2.555 -7.164 -26.388 1.00 13.11 H new ATOM 0 HB3 ARG A 18 -3.646 -8.411 -26.960 1.00 13.11 H new ATOM 0 HG2 ARG A 18 -2.602 -8.480 -28.943 1.00 70.22 H new ATOM 0 HG3 ARG A 18 -2.895 -6.772 -29.205 1.00 70.22 H new ATOM 0 HD2 ARG A 18 -0.881 -6.419 -27.551 1.00 74.51 H new ATOM 0 HD3 ARG A 18 -0.510 -8.097 -27.898 1.00 74.51 H new ATOM 0 HE ARG A 18 -0.928 -6.520 -30.321 1.00 33.42 H new ATOM 0 HH11 ARG A 18 1.376 -7.443 -27.809 1.00 73.13 H new ATOM 0 HH12 ARG A 18 2.786 -7.140 -28.829 1.00 73.13 H new ATOM 0 HH21 ARG A 18 0.889 -6.131 -31.625 1.00 21.42 H new ATOM 0 HH22 ARG A 18 2.511 -6.400 -30.980 1.00 21.42 H new ATOM 324 N PRO A 19 -6.781 -6.870 -27.046 1.00 72.52 N ATOM 325 CA PRO A 19 -8.022 -7.361 -26.440 1.00 75.33 C ATOM 326 C PRO A 19 -8.074 -8.884 -26.377 1.00 52.04 C ATOM 327 O PRO A 19 -9.035 -9.461 -25.868 1.00 70.21 O ATOM 328 CB PRO A 19 -9.109 -6.828 -27.377 1.00 15.43 C ATOM 329 CG PRO A 19 -8.427 -6.654 -28.689 1.00 61.25 C ATOM 330 CD PRO A 19 -7.009 -6.269 -28.371 1.00 64.42 C ATOM 0 HA PRO A 19 -8.130 -7.030 -25.407 1.00 75.33 H new ATOM 0 HB2 PRO A 19 -9.943 -7.526 -27.454 1.00 15.43 H new ATOM 0 HB3 PRO A 19 -9.516 -5.884 -27.014 1.00 15.43 H new ATOM 0 HG2 PRO A 19 -8.460 -7.575 -29.271 1.00 61.25 H new ATOM 0 HG3 PRO A 19 -8.917 -5.883 -29.284 1.00 61.25 H new ATOM 0 HD2 PRO A 19 -6.311 -6.657 -29.113 1.00 64.42 H new ATOM 0 HD3 PRO A 19 -6.882 -5.187 -28.349 1.00 64.42 H new ATOM 338 N ARG A 20 -7.035 -9.529 -26.897 1.00 50.24 N ATOM 339 CA ARG A 20 -6.963 -10.985 -26.901 1.00 11.14 C ATOM 340 C ARG A 20 -7.026 -11.535 -25.479 1.00 32.51 C ATOM 341 O ARG A 20 -8.007 -12.171 -25.091 1.00 61.40 O ATOM 342 CB ARG A 20 -5.676 -11.452 -27.583 1.00 1.30 C ATOM 343 CG ARG A 20 -5.159 -10.484 -28.635 1.00 60.21 C ATOM 344 CD ARG A 20 -4.195 -11.166 -29.593 1.00 5.11 C ATOM 345 NE ARG A 20 -2.931 -11.508 -28.946 1.00 22.22 N ATOM 346 CZ ARG A 20 -2.053 -12.365 -29.455 1.00 20.40 C ATOM 347 NH1 ARG A 20 -2.300 -12.964 -30.612 1.00 51.30 N ATOM 348 NH2 ARG A 20 -0.925 -12.625 -28.807 1.00 22.14 N ATOM 0 H ARG A 20 -6.231 -9.066 -27.321 1.00 50.24 H new ATOM 0 HA ARG A 20 -7.819 -11.365 -27.458 1.00 11.14 H new ATOM 0 HB2 ARG A 20 -4.906 -11.598 -26.826 1.00 1.30 H new ATOM 0 HB3 ARG A 20 -5.853 -12.421 -28.049 1.00 1.30 H new ATOM 0 HG2 ARG A 20 -5.998 -10.071 -29.194 1.00 60.21 H new ATOM 0 HG3 ARG A 20 -4.658 -9.648 -28.147 1.00 60.21 H new ATOM 0 HD2 ARG A 20 -4.656 -12.071 -29.988 1.00 5.11 H new ATOM 0 HD3 ARG A 20 -4.002 -10.510 -30.442 1.00 5.11 H new ATOM 0 HE ARG A 20 -2.710 -11.064 -28.054 1.00 22.22 H new ATOM 0 HH11 ARG A 20 -3.166 -12.767 -31.114 1.00 51.30 H new ATOM 0 HH12 ARG A 20 -1.624 -13.622 -31.000 1.00 51.30 H new ATOM 0 HH21 ARG A 20 -0.731 -12.167 -27.917 1.00 22.14 H new ATOM 0 HH22 ARG A 20 -0.252 -13.283 -29.199 1.00 22.14 H new ATOM 362 N HIS A 21 -5.973 -11.287 -24.706 1.00 73.23 N ATOM 363 CA HIS A 21 -5.909 -11.758 -23.327 1.00 50.02 C ATOM 364 C HIS A 21 -6.575 -10.763 -22.382 1.00 2.42 C ATOM 365 O HIS A 21 -6.873 -11.087 -21.233 1.00 31.54 O ATOM 366 CB HIS A 21 -4.455 -11.982 -22.910 1.00 13.33 C ATOM 367 CG HIS A 21 -3.630 -10.732 -22.921 1.00 22.00 C ATOM 368 ND1 HIS A 21 -2.456 -10.599 -22.209 1.00 54.31 N ATOM 369 CD2 HIS A 21 -3.813 -9.556 -23.565 1.00 12.41 C ATOM 370 CE1 HIS A 21 -1.955 -9.394 -22.413 1.00 44.12 C ATOM 371 NE2 HIS A 21 -2.759 -8.741 -23.233 1.00 2.02 N ATOM 0 H HIS A 21 -5.153 -10.763 -25.011 1.00 73.23 H new ATOM 0 HA HIS A 21 -6.446 -12.704 -23.266 1.00 50.02 H new ATOM 0 HB2 HIS A 21 -4.435 -12.412 -21.909 1.00 13.33 H new ATOM 0 HB3 HIS A 21 -4.002 -12.713 -23.580 1.00 13.33 H new ATOM 0 HD1 HIS A 21 -2.040 -11.318 -21.618 1.00 54.31 H new ATOM 0 HD2 HIS A 21 -4.635 -9.305 -24.219 1.00 12.41 H new ATOM 0 HE1 HIS A 21 -1.043 -9.008 -21.982 1.00 44.12 H new ATOM 379 N SER A 22 -6.804 -9.549 -22.873 1.00 71.25 N ATOM 380 CA SER A 22 -7.430 -8.505 -22.071 1.00 32.00 C ATOM 381 C SER A 22 -8.685 -9.030 -21.379 1.00 62.15 C ATOM 382 O SER A 22 -9.126 -8.481 -20.370 1.00 54.21 O ATOM 383 CB SER A 22 -7.783 -7.301 -22.947 1.00 60.51 C ATOM 384 OG SER A 22 -7.596 -6.086 -22.243 1.00 42.13 O ATOM 0 H SER A 22 -6.565 -9.264 -23.823 1.00 71.25 H new ATOM 0 HA SER A 22 -6.718 -8.193 -21.307 1.00 32.00 H new ATOM 0 HB2 SER A 22 -7.162 -7.305 -23.843 1.00 60.51 H new ATOM 0 HB3 SER A 22 -8.819 -7.378 -23.276 1.00 60.51 H new ATOM 0 HG SER A 22 -6.650 -5.986 -22.009 1.00 42.13 H new ATOM 390 N ARG A 23 -9.254 -10.097 -21.931 1.00 22.23 N ATOM 391 CA ARG A 23 -10.458 -10.697 -21.369 1.00 11.32 C ATOM 392 C ARG A 23 -10.198 -11.219 -19.959 1.00 14.02 C ATOM 393 O ARG A 23 -11.090 -11.213 -19.109 1.00 1.22 O ATOM 394 CB ARG A 23 -10.952 -11.836 -22.263 1.00 44.51 C ATOM 395 CG ARG A 23 -11.887 -11.379 -23.371 1.00 0.44 C ATOM 396 CD ARG A 23 -13.324 -11.792 -23.092 1.00 63.03 C ATOM 397 NE ARG A 23 -13.659 -13.065 -23.724 1.00 21.41 N ATOM 398 CZ ARG A 23 -13.875 -13.205 -25.027 1.00 64.12 C ATOM 399 NH1 ARG A 23 -13.790 -12.155 -25.833 1.00 20.43 N ATOM 400 NH2 ARG A 23 -14.175 -14.397 -25.527 1.00 51.12 N ATOM 0 H ARG A 23 -8.901 -10.563 -22.766 1.00 22.23 H new ATOM 0 HA ARG A 23 -11.227 -9.926 -21.317 1.00 11.32 H new ATOM 0 HB2 ARG A 23 -10.092 -12.336 -22.708 1.00 44.51 H new ATOM 0 HB3 ARG A 23 -11.466 -12.574 -21.647 1.00 44.51 H new ATOM 0 HG2 ARG A 23 -11.832 -10.295 -23.472 1.00 0.44 H new ATOM 0 HG3 ARG A 23 -11.563 -11.804 -24.321 1.00 0.44 H new ATOM 0 HD2 ARG A 23 -13.476 -11.870 -22.016 1.00 63.03 H new ATOM 0 HD3 ARG A 23 -14.001 -11.018 -23.454 1.00 63.03 H new ATOM 0 HE ARG A 23 -13.731 -13.893 -23.132 1.00 21.41 H new ATOM 0 HH11 ARG A 23 -13.558 -11.237 -25.453 1.00 20.43 H new ATOM 0 HH12 ARG A 23 -13.956 -12.265 -26.833 1.00 20.43 H new ATOM 0 HH21 ARG A 23 -14.240 -15.207 -24.910 1.00 51.12 H new ATOM 0 HH22 ARG A 23 -14.341 -14.503 -26.528 1.00 51.12 H new ATOM 414 N LEU A 24 -8.973 -11.671 -19.717 1.00 43.24 N ATOM 415 CA LEU A 24 -8.595 -12.197 -18.410 1.00 70.44 C ATOM 416 C LEU A 24 -7.860 -11.142 -17.590 1.00 34.22 C ATOM 417 O LEU A 24 -7.655 -11.310 -16.388 1.00 42.01 O ATOM 418 CB LEU A 24 -7.714 -13.437 -18.573 1.00 72.45 C ATOM 419 CG LEU A 24 -6.272 -13.183 -19.013 1.00 60.23 C ATOM 420 CD1 LEU A 24 -5.417 -12.768 -17.826 1.00 31.41 C ATOM 421 CD2 LEU A 24 -5.693 -14.420 -19.684 1.00 22.55 C ATOM 0 H LEU A 24 -8.224 -11.684 -20.409 1.00 43.24 H new ATOM 0 HA LEU A 24 -9.506 -12.473 -17.880 1.00 70.44 H new ATOM 0 HB2 LEU A 24 -7.694 -13.971 -17.623 1.00 72.45 H new ATOM 0 HB3 LEU A 24 -8.184 -14.099 -19.301 1.00 72.45 H new ATOM 0 HG LEU A 24 -6.272 -12.368 -19.737 1.00 60.23 H new ATOM 0 HD11 LEU A 24 -4.394 -12.592 -18.158 1.00 31.41 H new ATOM 0 HD12 LEU A 24 -5.820 -11.854 -17.390 1.00 31.41 H new ATOM 0 HD13 LEU A 24 -5.424 -13.561 -17.078 1.00 31.41 H new ATOM 0 HD21 LEU A 24 -4.666 -14.221 -19.991 1.00 22.55 H new ATOM 0 HD22 LEU A 24 -5.707 -15.254 -18.983 1.00 22.55 H new ATOM 0 HD23 LEU A 24 -6.291 -14.672 -20.560 1.00 22.55 H new ATOM 433 N GLN A 25 -7.470 -10.055 -18.247 1.00 63.10 N ATOM 434 CA GLN A 25 -6.759 -8.972 -17.577 1.00 75.11 C ATOM 435 C GLN A 25 -7.737 -7.942 -17.021 1.00 31.22 C ATOM 436 O GLN A 25 -7.521 -7.385 -15.944 1.00 73.33 O ATOM 437 CB GLN A 25 -5.785 -8.297 -18.545 1.00 34.54 C ATOM 438 CG GLN A 25 -5.953 -6.789 -18.624 1.00 14.33 C ATOM 439 CD GLN A 25 -5.518 -6.086 -17.353 1.00 15.40 C ATOM 440 OE1 GLN A 25 -4.479 -6.407 -16.777 1.00 3.22 O ATOM 441 NE2 GLN A 25 -6.314 -5.120 -16.909 1.00 10.25 N ATOM 0 H GLN A 25 -7.634 -9.900 -19.242 1.00 63.10 H new ATOM 0 HA GLN A 25 -6.197 -9.399 -16.746 1.00 75.11 H new ATOM 0 HB2 GLN A 25 -4.764 -8.525 -18.238 1.00 34.54 H new ATOM 0 HB3 GLN A 25 -5.921 -8.722 -19.539 1.00 34.54 H new ATOM 0 HG2 GLN A 25 -5.373 -6.406 -19.463 1.00 14.33 H new ATOM 0 HG3 GLN A 25 -6.998 -6.554 -18.825 1.00 14.33 H new ATOM 0 HE21 GLN A 25 -7.166 -4.887 -17.419 1.00 10.25 H new ATOM 0 HE22 GLN A 25 -6.073 -4.611 -16.058 1.00 10.25 H new ATOM 450 N ARG A 26 -8.812 -7.694 -17.762 1.00 12.44 N ATOM 451 CA ARG A 26 -9.822 -6.729 -17.343 1.00 32.32 C ATOM 452 C ARG A 26 -10.277 -7.005 -15.912 1.00 42.45 C ATOM 453 O ARG A 26 -10.300 -8.153 -15.468 1.00 52.44 O ATOM 454 CB ARG A 26 -11.024 -6.774 -18.289 1.00 3.13 C ATOM 455 CG ARG A 26 -12.318 -7.189 -17.609 1.00 75.34 C ATOM 456 CD ARG A 26 -13.480 -7.213 -18.591 1.00 23.10 C ATOM 457 NE ARG A 26 -13.800 -8.570 -19.027 1.00 42.54 N ATOM 458 CZ ARG A 26 -14.532 -9.418 -18.314 1.00 12.51 C ATOM 459 NH1 ARG A 26 -15.018 -9.051 -17.136 1.00 51.41 N ATOM 460 NH2 ARG A 26 -14.780 -10.635 -18.779 1.00 33.44 N ATOM 0 H ARG A 26 -9.006 -8.147 -18.655 1.00 12.44 H new ATOM 0 HA ARG A 26 -9.376 -5.735 -17.379 1.00 32.32 H new ATOM 0 HB2 ARG A 26 -11.159 -5.790 -18.739 1.00 3.13 H new ATOM 0 HB3 ARG A 26 -10.811 -7.469 -19.101 1.00 3.13 H new ATOM 0 HG2 ARG A 26 -12.196 -8.176 -17.164 1.00 75.34 H new ATOM 0 HG3 ARG A 26 -12.541 -6.498 -16.796 1.00 75.34 H new ATOM 0 HD2 ARG A 26 -14.358 -6.765 -18.125 1.00 23.10 H new ATOM 0 HD3 ARG A 26 -13.234 -6.602 -19.459 1.00 23.10 H new ATOM 0 HE ARG A 26 -13.441 -8.883 -19.929 1.00 42.54 H new ATOM 0 HH11 ARG A 26 -14.830 -8.115 -16.776 1.00 51.41 H new ATOM 0 HH12 ARG A 26 -15.580 -9.704 -16.590 1.00 51.41 H new ATOM 0 HH21 ARG A 26 -14.408 -10.920 -19.685 1.00 33.44 H new ATOM 0 HH22 ARG A 26 -15.342 -11.286 -18.231 1.00 33.44 H new TER 474 ARG A 26