USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=11 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= -1.69 K(o=-2.6,f=-6.2!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.25 X(o=-2.6,f=-3) USER MOD Set 1.3: A 22 SER OG : rot 64:sc= 1.31 USER MOD Set 2.1: A 1 TYR N :NH3+ -164:sc= 0.0236 (180deg=-0.156) USER MOD Set 2.2: A 3 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-2.1) 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= -0.0464 X(o=-0.046,f=0.0038) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -148:sc= 0.178 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 67:sc= 0.143 USER MOD Single : A 25 GLN :FLIP amide:sc= -4.76! C(o=-5.4!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.914 -0.821 -2.240 1.00 23.00 N ATOM 2 CA TYR A 1 2.898 -0.035 -1.552 1.00 14.43 C ATOM 3 C TYR A 1 2.601 1.256 -2.310 1.00 24.13 C ATOM 4 O TYR A 1 1.454 1.698 -2.382 1.00 24.24 O ATOM 5 CB TYR A 1 3.351 0.290 -0.128 1.00 4.15 C ATOM 6 CG TYR A 1 2.233 0.248 0.889 1.00 53.52 C ATOM 7 CD1 TYR A 1 1.569 -0.939 1.172 1.00 20.00 C ATOM 8 CD2 TYR A 1 1.839 1.396 1.565 1.00 54.40 C ATOM 9 CE1 TYR A 1 0.546 -0.982 2.099 1.00 12.13 C ATOM 10 CE2 TYR A 1 0.818 1.363 2.495 1.00 74.42 C ATOM 11 CZ TYR A 1 0.174 0.171 2.758 1.00 2.43 C ATOM 12 OH TYR A 1 -0.844 0.134 3.683 1.00 74.12 O ATOM 0 H1 TYR A 1 3.908 -1.794 -1.873 1.00 23.00 H new ATOM 0 H2 TYR A 1 3.711 -0.834 -3.260 1.00 23.00 H new ATOM 0 H3 TYR A 1 4.850 -0.396 -2.079 1.00 23.00 H new ATOM 0 HA TYR A 1 1.985 -0.628 -1.509 1.00 14.43 H new ATOM 0 HB2 TYR A 1 4.126 -0.417 0.168 1.00 4.15 H new ATOM 0 HB3 TYR A 1 3.803 1.282 -0.117 1.00 4.15 H new ATOM 0 HD1 TYR A 1 1.858 -1.844 0.658 1.00 20.00 H new ATOM 0 HD2 TYR A 1 2.340 2.331 1.360 1.00 54.40 H new ATOM 0 HE1 TYR A 1 0.040 -1.913 2.307 1.00 12.13 H new ATOM 0 HE2 TYR A 1 0.526 2.264 3.013 1.00 74.42 H new ATOM 0 HH TYR A 1 -0.980 1.030 4.056 1.00 74.12 H new ATOM 22 N TYR A 2 3.644 1.855 -2.874 1.00 51.02 N ATOM 23 CA TYR A 2 3.498 3.096 -3.626 1.00 34.22 C ATOM 24 C TYR A 2 3.474 2.824 -5.127 1.00 21.02 C ATOM 25 O TYR A 2 2.735 3.466 -5.875 1.00 23.55 O ATOM 26 CB TYR A 2 4.637 4.058 -3.288 1.00 44.43 C ATOM 27 CG TYR A 2 5.805 3.395 -2.594 1.00 62.42 C ATOM 28 CD1 TYR A 2 5.990 3.527 -1.223 1.00 71.33 C ATOM 29 CD2 TYR A 2 6.724 2.636 -3.309 1.00 1.32 C ATOM 30 CE1 TYR A 2 7.056 2.923 -0.585 1.00 33.43 C ATOM 31 CE2 TYR A 2 7.792 2.027 -2.678 1.00 52.44 C ATOM 32 CZ TYR A 2 7.954 2.174 -1.316 1.00 75.34 C ATOM 33 OH TYR A 2 9.017 1.570 -0.685 1.00 33.11 O ATOM 0 H TYR A 2 4.600 1.501 -2.825 1.00 51.02 H new ATOM 0 HA TYR A 2 2.550 3.553 -3.343 1.00 34.22 H new ATOM 0 HB2 TYR A 2 4.990 4.527 -4.207 1.00 44.43 H new ATOM 0 HB3 TYR A 2 4.252 4.854 -2.651 1.00 44.43 H new ATOM 0 HD1 TYR A 2 5.288 4.112 -0.647 1.00 71.33 H new ATOM 0 HD2 TYR A 2 6.601 2.520 -4.376 1.00 1.32 H new ATOM 0 HE1 TYR A 2 7.186 3.037 0.481 1.00 33.43 H new ATOM 0 HE2 TYR A 2 8.496 1.439 -3.248 1.00 52.44 H new ATOM 0 HH TYR A 2 9.553 1.080 -1.343 1.00 33.11 H new ATOM 43 N HIS A 3 4.288 1.867 -5.561 1.00 43.11 N ATOM 44 CA HIS A 3 4.361 1.508 -6.973 1.00 23.11 C ATOM 45 C HIS A 3 2.969 1.248 -7.540 1.00 31.51 C ATOM 46 O HIS A 3 2.750 1.350 -8.747 1.00 51.31 O ATOM 47 CB HIS A 3 5.241 0.271 -7.161 1.00 52.55 C ATOM 48 CG HIS A 3 4.539 -1.015 -6.853 1.00 61.34 C ATOM 49 ND1 HIS A 3 3.820 -1.222 -5.695 1.00 41.10 N ATOM 50 CD2 HIS A 3 4.448 -2.165 -7.561 1.00 74.34 C ATOM 51 CE1 HIS A 3 3.318 -2.444 -5.703 1.00 42.10 C ATOM 52 NE2 HIS A 3 3.684 -3.037 -6.825 1.00 30.20 N ATOM 0 H HIS A 3 4.906 1.326 -4.956 1.00 43.11 H new ATOM 0 HA HIS A 3 4.803 2.345 -7.513 1.00 23.11 H new ATOM 0 HB2 HIS A 3 5.599 0.243 -8.190 1.00 52.55 H new ATOM 0 HB3 HIS A 3 6.119 0.359 -6.521 1.00 52.55 H new ATOM 0 HD2 HIS A 3 4.893 -2.360 -8.525 1.00 74.34 H new ATOM 0 HE1 HIS A 3 2.712 -2.883 -4.925 1.00 42.10 H new ATOM 0 HE2 HIS A 3 3.439 -3.988 -7.100 1.00 30.20 H new ATOM 60 N PHE A 4 2.031 0.909 -6.661 1.00 42.41 N ATOM 61 CA PHE A 4 0.660 0.632 -7.074 1.00 44.53 C ATOM 62 C PHE A 4 0.050 1.840 -7.780 1.00 5.34 C ATOM 63 O PHE A 4 -0.971 1.726 -8.457 1.00 11.21 O ATOM 64 CB PHE A 4 -0.193 0.251 -5.863 1.00 23.42 C ATOM 65 CG PHE A 4 -0.106 -1.205 -5.504 1.00 33.32 C ATOM 66 CD1 PHE A 4 -0.364 -2.183 -6.451 1.00 53.44 C ATOM 67 CD2 PHE A 4 0.232 -1.597 -4.218 1.00 45.55 C ATOM 68 CE1 PHE A 4 -0.285 -3.523 -6.124 1.00 73.35 C ATOM 69 CE2 PHE A 4 0.313 -2.936 -3.886 1.00 4.51 C ATOM 70 CZ PHE A 4 0.053 -3.900 -4.840 1.00 20.14 C ATOM 0 H PHE A 4 2.196 0.820 -5.658 1.00 42.41 H new ATOM 0 HA PHE A 4 0.680 -0.204 -7.773 1.00 44.53 H new ATOM 0 HB2 PHE A 4 0.119 0.848 -5.006 1.00 23.42 H new ATOM 0 HB3 PHE A 4 -1.233 0.506 -6.066 1.00 23.42 H new ATOM 0 HD1 PHE A 4 -0.630 -1.894 -7.457 1.00 53.44 H new ATOM 0 HD2 PHE A 4 0.434 -0.848 -3.467 1.00 45.55 H new ATOM 0 HE1 PHE A 4 -0.488 -4.275 -6.872 1.00 73.35 H new ATOM 0 HE2 PHE A 4 0.579 -3.228 -2.881 1.00 4.51 H new ATOM 0 HZ PHE A 4 0.114 -4.947 -4.582 1.00 20.14 H new ATOM 80 N TRP A 5 0.684 2.996 -7.615 1.00 32.23 N ATOM 81 CA TRP A 5 0.204 4.226 -8.235 1.00 33.42 C ATOM 82 C TRP A 5 0.322 4.152 -9.753 1.00 73.31 C ATOM 83 O TRP A 5 -0.524 4.678 -10.478 1.00 21.25 O ATOM 84 CB TRP A 5 0.990 5.427 -7.708 1.00 14.34 C ATOM 85 CG TRP A 5 2.366 5.539 -8.290 1.00 70.23 C ATOM 86 CD1 TRP A 5 3.286 4.538 -8.416 1.00 24.24 C ATOM 87 CD2 TRP A 5 2.977 6.718 -8.824 1.00 44.15 C ATOM 88 NE1 TRP A 5 4.433 5.024 -8.996 1.00 24.34 N ATOM 89 CE2 TRP A 5 4.269 6.358 -9.257 1.00 11.32 C ATOM 90 CE3 TRP A 5 2.559 8.042 -8.982 1.00 2.13 C ATOM 91 CZ2 TRP A 5 5.143 7.276 -9.834 1.00 30.24 C ATOM 92 CZ3 TRP A 5 3.428 8.952 -9.554 1.00 71.41 C ATOM 93 CH2 TRP A 5 4.707 8.565 -9.975 1.00 44.32 C ATOM 0 H TRP A 5 1.531 3.107 -7.058 1.00 32.23 H new ATOM 0 HA TRP A 5 -0.848 4.347 -7.977 1.00 33.42 H new ATOM 0 HB2 TRP A 5 0.435 6.339 -7.927 1.00 14.34 H new ATOM 0 HB3 TRP A 5 1.067 5.354 -6.623 1.00 14.34 H new ATOM 0 HD1 TRP A 5 3.134 3.515 -8.105 1.00 24.24 H new ATOM 0 HE1 TRP A 5 5.271 4.479 -9.199 1.00 24.34 H new ATOM 0 HE3 TRP A 5 1.574 8.349 -8.663 1.00 2.13 H new ATOM 0 HZ2 TRP A 5 6.130 6.981 -10.159 1.00 30.24 H new ATOM 0 HZ3 TRP A 5 3.116 9.978 -9.678 1.00 71.41 H new ATOM 0 HH2 TRP A 5 5.362 9.299 -10.420 1.00 44.32 H new ATOM 104 N HIS A 6 1.375 3.496 -10.229 1.00 61.34 N ATOM 105 CA HIS A 6 1.602 3.353 -11.663 1.00 65.31 C ATOM 106 C HIS A 6 1.422 1.902 -12.100 1.00 13.02 C ATOM 107 O HIS A 6 0.879 1.629 -13.171 1.00 2.23 O ATOM 108 CB HIS A 6 3.006 3.837 -12.029 1.00 71.50 C ATOM 109 CG HIS A 6 3.011 5.057 -12.898 1.00 23.34 C ATOM 110 ND1 HIS A 6 3.014 5.000 -14.275 1.00 73.33 N ATOM 111 CD2 HIS A 6 3.013 6.372 -12.577 1.00 21.31 C ATOM 112 CE1 HIS A 6 3.018 6.227 -14.764 1.00 64.15 C ATOM 113 NE2 HIS A 6 3.018 7.078 -13.754 1.00 53.05 N ATOM 0 H HIS A 6 2.084 3.055 -9.643 1.00 61.34 H new ATOM 0 HA HIS A 6 0.867 3.965 -12.185 1.00 65.31 H new ATOM 0 HB2 HIS A 6 3.558 4.051 -11.114 1.00 71.50 H new ATOM 0 HB3 HIS A 6 3.536 3.034 -12.541 1.00 71.50 H new ATOM 0 HD2 HIS A 6 3.011 6.788 -11.580 1.00 21.31 H new ATOM 0 HE1 HIS A 6 3.021 6.490 -15.812 1.00 64.15 H new ATOM 0 HE2 HIS A 6 3.021 8.095 -13.835 1.00 53.05 H new ATOM 121 N ARG A 7 1.880 0.976 -11.264 1.00 42.00 N ATOM 122 CA ARG A 7 1.771 -0.446 -11.565 1.00 72.30 C ATOM 123 C ARG A 7 0.323 -0.915 -11.455 1.00 20.51 C ATOM 124 O ARG A 7 -0.291 -1.307 -12.447 1.00 4.23 O ATOM 125 CB ARG A 7 2.655 -1.259 -10.618 1.00 21.32 C ATOM 126 CG ARG A 7 4.103 -0.798 -10.590 1.00 61.10 C ATOM 127 CD ARG A 7 5.045 -1.889 -11.077 1.00 15.42 C ATOM 128 NE ARG A 7 6.383 -1.750 -10.509 1.00 51.22 N ATOM 129 CZ ARG A 7 7.369 -2.611 -10.733 1.00 42.14 C ATOM 130 NH1 ARG A 7 7.168 -3.667 -11.510 1.00 1.24 N ATOM 131 NH2 ARG A 7 8.560 -2.416 -10.181 1.00 71.30 N ATOM 0 H ARG A 7 2.330 1.185 -10.373 1.00 42.00 H new ATOM 0 HA ARG A 7 2.109 -0.602 -12.589 1.00 72.30 H new ATOM 0 HB2 ARG A 7 2.244 -1.199 -9.610 1.00 21.32 H new ATOM 0 HB3 ARG A 7 2.622 -2.307 -10.914 1.00 21.32 H new ATOM 0 HG2 ARG A 7 4.216 0.088 -11.215 1.00 61.10 H new ATOM 0 HG3 ARG A 7 4.374 -0.508 -9.575 1.00 61.10 H new ATOM 0 HD2 ARG A 7 4.638 -2.865 -10.811 1.00 15.42 H new ATOM 0 HD3 ARG A 7 5.108 -1.855 -12.165 1.00 15.42 H new ATOM 0 HE ARG A 7 6.571 -0.948 -9.907 1.00 51.22 H new ATOM 0 HH11 ARG A 7 6.254 -3.819 -11.937 1.00 1.24 H new ATOM 0 HH12 ARG A 7 7.927 -4.327 -11.680 1.00 1.24 H new ATOM 0 HH21 ARG A 7 8.719 -1.604 -9.584 1.00 71.30 H new ATOM 0 HH22 ARG A 7 9.317 -3.078 -10.354 1.00 71.30 H new ATOM 145 N GLY A 8 -0.217 -0.874 -10.240 1.00 43.44 N ATOM 146 CA GLY A 8 -1.587 -1.298 -10.023 1.00 14.43 C ATOM 147 C GLY A 8 -2.575 -0.525 -10.874 1.00 74.44 C ATOM 148 O GLY A 8 -3.700 -0.975 -11.096 1.00 22.12 O ATOM 0 H GLY A 8 0.270 -0.555 -9.403 1.00 43.44 H new ATOM 0 HA2 GLY A 8 -1.675 -2.361 -10.246 1.00 14.43 H new ATOM 0 HA3 GLY A 8 -1.841 -1.171 -8.971 1.00 14.43 H new ATOM 152 N VAL A 9 -2.156 0.642 -11.353 1.00 33.12 N ATOM 153 CA VAL A 9 -3.013 1.479 -12.185 1.00 24.05 C ATOM 154 C VAL A 9 -2.819 1.165 -13.664 1.00 23.23 C ATOM 155 O VAL A 9 -3.612 1.582 -14.508 1.00 42.43 O ATOM 156 CB VAL A 9 -2.735 2.975 -11.948 1.00 41.41 C ATOM 157 CG1 VAL A 9 -3.691 3.832 -12.764 1.00 73.42 C ATOM 158 CG2 VAL A 9 -2.839 3.309 -10.468 1.00 22.25 C ATOM 0 H VAL A 9 -1.229 1.029 -11.179 1.00 33.12 H new ATOM 0 HA VAL A 9 -4.042 1.259 -11.902 1.00 24.05 H new ATOM 0 HB VAL A 9 -1.719 3.193 -12.276 1.00 41.41 H new ATOM 0 HG11 VAL A 9 -3.479 4.886 -12.583 1.00 73.42 H new ATOM 0 HG12 VAL A 9 -3.562 3.612 -13.824 1.00 73.42 H new ATOM 0 HG13 VAL A 9 -4.717 3.613 -12.470 1.00 73.42 H new ATOM 0 HG21 VAL A 9 -2.639 4.370 -10.320 1.00 22.25 H new ATOM 0 HG22 VAL A 9 -3.842 3.075 -10.112 1.00 22.25 H new ATOM 0 HG23 VAL A 9 -2.110 2.721 -9.910 1.00 22.25 H new ATOM 168 N THR A 10 -1.758 0.425 -13.972 1.00 30.11 N ATOM 169 CA THR A 10 -1.459 0.055 -15.349 1.00 64.53 C ATOM 170 C THR A 10 -2.671 -0.575 -16.025 1.00 72.23 C ATOM 171 O THR A 10 -2.770 -0.597 -17.252 1.00 45.04 O ATOM 172 CB THR A 10 -0.276 -0.930 -15.422 1.00 41.40 C ATOM 173 OG1 THR A 10 0.288 -0.922 -16.738 1.00 53.23 O ATOM 174 CG2 THR A 10 -0.722 -2.339 -15.064 1.00 70.33 C ATOM 0 H THR A 10 -1.092 0.070 -13.286 1.00 30.11 H new ATOM 0 HA THR A 10 -1.191 0.973 -15.871 1.00 64.53 H new ATOM 0 HB THR A 10 0.478 -0.611 -14.702 1.00 41.40 H new ATOM 0 HG1 THR A 10 1.040 -1.549 -16.775 1.00 53.23 H new ATOM 0 HG21 THR A 10 0.130 -3.016 -15.123 1.00 70.33 H new ATOM 0 HG22 THR A 10 -1.123 -2.347 -14.051 1.00 70.33 H new ATOM 0 HG23 THR A 10 -1.493 -2.665 -15.762 1.00 70.33 H new ATOM 182 N LYS A 11 -3.594 -1.087 -15.218 1.00 1.45 N ATOM 183 CA LYS A 11 -4.802 -1.716 -15.737 1.00 14.41 C ATOM 184 C LYS A 11 -5.518 -0.792 -16.718 1.00 22.30 C ATOM 185 O LYS A 11 -6.016 -1.237 -17.752 1.00 40.44 O ATOM 186 CB LYS A 11 -5.744 -2.085 -14.588 1.00 40.33 C ATOM 187 CG LYS A 11 -7.096 -1.398 -14.666 1.00 13.53 C ATOM 188 CD LYS A 11 -8.003 -1.820 -13.522 1.00 4.14 C ATOM 189 CE LYS A 11 -9.000 -2.880 -13.963 1.00 13.31 C ATOM 190 NZ LYS A 11 -9.020 -4.044 -13.034 1.00 55.51 N ATOM 0 H LYS A 11 -3.528 -1.078 -14.200 1.00 1.45 H new ATOM 0 HA LYS A 11 -4.511 -2.624 -16.266 1.00 14.41 H new ATOM 0 HB2 LYS A 11 -5.894 -3.165 -14.585 1.00 40.33 H new ATOM 0 HB3 LYS A 11 -5.268 -1.826 -13.642 1.00 40.33 H new ATOM 0 HG2 LYS A 11 -6.958 -0.317 -14.642 1.00 13.53 H new ATOM 0 HG3 LYS A 11 -7.572 -1.637 -15.617 1.00 13.53 H new ATOM 0 HD2 LYS A 11 -7.399 -2.206 -12.701 1.00 4.14 H new ATOM 0 HD3 LYS A 11 -8.539 -0.951 -13.142 1.00 4.14 H new ATOM 0 HE2 LYS A 11 -9.996 -2.441 -14.017 1.00 13.31 H new ATOM 0 HE3 LYS A 11 -8.747 -3.221 -14.967 1.00 13.31 H new ATOM 0 HZ1 LYS A 11 -9.237 -4.910 -13.567 1.00 55.51 H new ATOM 0 HZ2 LYS A 11 -8.090 -4.141 -12.579 1.00 55.51 H new ATOM 0 HZ3 LYS A 11 -9.747 -3.894 -12.306 1.00 55.51 H new ATOM 204 N ARG A 12 -5.563 0.494 -16.387 1.00 54.01 N ATOM 205 CA ARG A 12 -6.218 1.479 -17.239 1.00 45.45 C ATOM 206 C ARG A 12 -5.289 1.926 -18.365 1.00 54.03 C ATOM 207 O ARG A 12 -5.744 2.397 -19.408 1.00 3.22 O ATOM 208 CB ARG A 12 -6.654 2.691 -16.413 1.00 61.41 C ATOM 209 CG ARG A 12 -5.648 3.830 -16.425 1.00 10.14 C ATOM 210 CD ARG A 12 -5.691 4.624 -15.129 1.00 13.54 C ATOM 211 NE ARG A 12 -6.530 5.815 -15.244 1.00 22.31 N ATOM 212 CZ ARG A 12 -7.840 5.815 -15.024 1.00 61.23 C ATOM 213 NH1 ARG A 12 -8.458 4.694 -14.679 1.00 64.41 N ATOM 214 NH2 ARG A 12 -8.535 6.938 -15.149 1.00 43.32 N ATOM 0 H ARG A 12 -5.154 0.878 -15.535 1.00 54.01 H new ATOM 0 HA ARG A 12 -7.099 1.013 -17.680 1.00 45.45 H new ATOM 0 HB2 ARG A 12 -7.608 3.056 -16.794 1.00 61.41 H new ATOM 0 HB3 ARG A 12 -6.822 2.377 -15.383 1.00 61.41 H new ATOM 0 HG2 ARG A 12 -4.645 3.430 -16.575 1.00 10.14 H new ATOM 0 HG3 ARG A 12 -5.856 4.492 -17.266 1.00 10.14 H new ATOM 0 HD2 ARG A 12 -6.070 3.990 -14.328 1.00 13.54 H new ATOM 0 HD3 ARG A 12 -4.679 4.919 -14.851 1.00 13.54 H new ATOM 0 HE ARG A 12 -6.085 6.694 -15.508 1.00 22.31 H new ATOM 0 HH11 ARG A 12 -7.927 3.828 -14.582 1.00 64.41 H new ATOM 0 HH12 ARG A 12 -9.464 4.697 -14.511 1.00 64.41 H new ATOM 0 HH21 ARG A 12 -8.064 7.803 -15.414 1.00 43.32 H new ATOM 0 HH22 ARG A 12 -9.541 6.937 -14.980 1.00 43.32 H new ATOM 228 N SER A 13 -3.987 1.775 -18.147 1.00 30.04 N ATOM 229 CA SER A 13 -2.995 2.167 -19.141 1.00 24.44 C ATOM 230 C SER A 13 -2.822 1.077 -20.195 1.00 10.14 C ATOM 231 O SER A 13 -2.313 1.329 -21.288 1.00 15.22 O ATOM 232 CB SER A 13 -1.652 2.456 -18.466 1.00 15.23 C ATOM 233 OG SER A 13 -1.381 3.847 -18.446 1.00 33.14 O ATOM 0 H SER A 13 -3.594 1.384 -17.291 1.00 30.04 H new ATOM 0 HA SER A 13 -3.349 3.073 -19.634 1.00 24.44 H new ATOM 0 HB2 SER A 13 -1.663 2.070 -17.447 1.00 15.23 H new ATOM 0 HB3 SER A 13 -0.855 1.934 -18.996 1.00 15.23 H new ATOM 0 HG SER A 13 -0.519 4.006 -18.008 1.00 33.14 H new ATOM 239 N LEU A 14 -3.249 -0.135 -19.858 1.00 62.14 N ATOM 240 CA LEU A 14 -3.142 -1.265 -20.775 1.00 35.23 C ATOM 241 C LEU A 14 -4.480 -1.543 -21.454 1.00 23.42 C ATOM 242 O LEU A 14 -4.524 -2.015 -22.590 1.00 20.42 O ATOM 243 CB LEU A 14 -2.669 -2.512 -20.025 1.00 41.15 C ATOM 244 CG LEU A 14 -3.593 -3.022 -18.919 1.00 51.41 C ATOM 245 CD1 LEU A 14 -4.586 -4.030 -19.476 1.00 32.05 C ATOM 246 CD2 LEU A 14 -2.782 -3.637 -17.788 1.00 72.21 C ATOM 0 H LEU A 14 -3.672 -0.361 -18.958 1.00 62.14 H new ATOM 0 HA LEU A 14 -2.411 -1.011 -21.543 1.00 35.23 H new ATOM 0 HB2 LEU A 14 -2.525 -3.314 -20.749 1.00 41.15 H new ATOM 0 HB3 LEU A 14 -1.694 -2.300 -19.587 1.00 41.15 H new ATOM 0 HG LEU A 14 -4.152 -2.176 -18.519 1.00 51.41 H new ATOM 0 HD11 LEU A 14 -5.235 -4.382 -18.674 1.00 32.05 H new ATOM 0 HD12 LEU A 14 -5.189 -3.556 -20.250 1.00 32.05 H new ATOM 0 HD13 LEU A 14 -4.046 -4.875 -19.903 1.00 32.05 H new ATOM 0 HD21 LEU A 14 -3.456 -3.995 -17.010 1.00 72.21 H new ATOM 0 HD22 LEU A 14 -2.196 -4.472 -18.173 1.00 72.21 H new ATOM 0 HD23 LEU A 14 -2.112 -2.886 -17.370 1.00 72.21 H new ATOM 258 N SER A 15 -5.568 -1.246 -20.751 1.00 2.32 N ATOM 259 CA SER A 15 -6.907 -1.465 -21.285 1.00 63.21 C ATOM 260 C SER A 15 -6.914 -1.332 -22.805 1.00 2.31 C ATOM 261 O SER A 15 -7.278 -2.255 -23.533 1.00 62.21 O ATOM 262 CB SER A 15 -7.894 -0.471 -20.670 1.00 25.12 C ATOM 263 OG SER A 15 -8.564 -1.040 -19.558 1.00 50.34 O ATOM 0 H SER A 15 -5.548 -0.853 -19.810 1.00 2.32 H new ATOM 0 HA SER A 15 -7.214 -2.478 -21.025 1.00 63.21 H new ATOM 0 HB2 SER A 15 -7.363 0.428 -20.358 1.00 25.12 H new ATOM 0 HB3 SER A 15 -8.623 -0.166 -21.421 1.00 25.12 H new ATOM 0 HG SER A 15 -7.922 -1.197 -18.834 1.00 50.34 H new ATOM 269 N PRO A 16 -6.502 -0.154 -23.296 1.00 41.44 N ATOM 270 CA PRO A 16 -6.451 0.130 -24.734 1.00 4.14 C ATOM 271 C PRO A 16 -5.355 -0.660 -25.442 1.00 11.53 C ATOM 272 O PRO A 16 -4.482 -0.084 -26.091 1.00 42.54 O ATOM 273 CB PRO A 16 -6.149 1.630 -24.789 1.00 34.14 C ATOM 274 CG PRO A 16 -5.455 1.924 -23.504 1.00 15.34 C ATOM 275 CD PRO A 16 -6.054 0.992 -22.487 1.00 21.02 C ATOM 0 HA PRO A 16 -7.376 -0.151 -25.238 1.00 4.14 H new ATOM 0 HB2 PRO A 16 -5.520 1.876 -25.644 1.00 34.14 H new ATOM 0 HB3 PRO A 16 -7.064 2.215 -24.888 1.00 34.14 H new ATOM 0 HG2 PRO A 16 -4.381 1.764 -23.595 1.00 15.34 H new ATOM 0 HG3 PRO A 16 -5.598 2.964 -23.212 1.00 15.34 H new ATOM 0 HD2 PRO A 16 -5.322 0.692 -21.737 1.00 21.02 H new ATOM 0 HD3 PRO A 16 -6.884 1.457 -21.955 1.00 21.02 H new ATOM 283 N HIS A 17 -5.407 -1.982 -25.312 1.00 40.55 N ATOM 284 CA HIS A 17 -4.419 -2.851 -25.941 1.00 43.45 C ATOM 285 C HIS A 17 -5.085 -4.083 -26.546 1.00 12.12 C ATOM 286 O HIS A 17 -6.309 -4.143 -26.666 1.00 0.44 O ATOM 287 CB HIS A 17 -3.361 -3.276 -24.923 1.00 20.31 C ATOM 288 CG HIS A 17 -3.831 -4.342 -23.982 1.00 22.44 C ATOM 289 ND1 HIS A 17 -2.980 -5.254 -23.392 1.00 14.21 N ATOM 290 CD2 HIS A 17 -5.071 -4.638 -23.527 1.00 61.52 C ATOM 291 CE1 HIS A 17 -3.677 -6.065 -22.617 1.00 34.50 C ATOM 292 NE2 HIS A 17 -4.949 -5.713 -22.681 1.00 22.00 N ATOM 0 H HIS A 17 -6.122 -2.474 -24.777 1.00 40.55 H new ATOM 0 HA HIS A 17 -3.937 -2.291 -26.742 1.00 43.45 H new ATOM 0 HB2 HIS A 17 -2.480 -3.635 -25.455 1.00 20.31 H new ATOM 0 HB3 HIS A 17 -3.052 -2.404 -24.346 1.00 20.31 H new ATOM 0 HD1 HIS A 17 -1.971 -5.295 -23.532 1.00 14.21 H new ATOM 0 HD2 HIS A 17 -5.986 -4.124 -23.782 1.00 61.52 H new ATOM 0 HE1 HIS A 17 -3.275 -6.878 -22.030 1.00 34.50 H new ATOM 300 N ARG A 18 -4.272 -5.063 -26.925 1.00 70.23 N ATOM 301 CA ARG A 18 -4.783 -6.293 -27.519 1.00 1.21 C ATOM 302 C ARG A 18 -5.944 -6.850 -26.701 1.00 31.03 C ATOM 303 O ARG A 18 -5.762 -7.410 -25.619 1.00 44.44 O ATOM 304 CB ARG A 18 -3.669 -7.337 -27.620 1.00 11.41 C ATOM 305 CG ARG A 18 -2.943 -7.326 -28.955 1.00 54.34 C ATOM 306 CD ARG A 18 -1.455 -7.584 -28.783 1.00 21.53 C ATOM 307 NE ARG A 18 -0.702 -7.280 -29.997 1.00 30.54 N ATOM 308 CZ ARG A 18 0.594 -7.533 -30.140 1.00 61.32 C ATOM 309 NH1 ARG A 18 1.278 -8.092 -29.151 1.00 15.11 N ATOM 310 NH2 ARG A 18 1.209 -7.228 -31.276 1.00 1.34 N ATOM 0 H ARG A 18 -3.257 -5.030 -26.832 1.00 70.23 H new ATOM 0 HA ARG A 18 -5.145 -6.060 -28.520 1.00 1.21 H new ATOM 0 HB2 ARG A 18 -2.947 -7.164 -26.822 1.00 11.41 H new ATOM 0 HB3 ARG A 18 -4.094 -8.327 -27.456 1.00 11.41 H new ATOM 0 HG2 ARG A 18 -3.372 -8.085 -29.609 1.00 54.34 H new ATOM 0 HG3 ARG A 18 -3.092 -6.363 -29.443 1.00 54.34 H new ATOM 0 HD2 ARG A 18 -1.075 -6.979 -27.960 1.00 21.53 H new ATOM 0 HD3 ARG A 18 -1.297 -8.628 -28.511 1.00 21.53 H new ATOM 0 HE ARG A 18 -1.198 -6.850 -30.777 1.00 30.54 H new ATOM 0 HH11 ARG A 18 0.809 -8.329 -28.277 1.00 15.11 H new ATOM 0 HH12 ARG A 18 2.273 -8.285 -29.264 1.00 15.11 H new ATOM 0 HH21 ARG A 18 0.686 -6.799 -32.040 1.00 1.34 H new ATOM 0 HH22 ARG A 18 2.204 -7.422 -31.385 1.00 1.34 H new ATOM 324 N PRO A 19 -7.168 -6.694 -27.227 1.00 41.30 N ATOM 325 CA PRO A 19 -8.383 -7.174 -26.562 1.00 62.22 C ATOM 326 C PRO A 19 -8.475 -8.696 -26.552 1.00 23.31 C ATOM 327 O PRO A 19 -9.417 -9.267 -26.002 1.00 5.04 O ATOM 328 CB PRO A 19 -9.510 -6.576 -27.408 1.00 30.32 C ATOM 329 CG PRO A 19 -8.906 -6.371 -28.754 1.00 3.11 C ATOM 330 CD PRO A 19 -7.460 -6.036 -28.512 1.00 22.40 C ATOM 0 HA PRO A 19 -8.417 -6.880 -25.513 1.00 62.22 H new ATOM 0 HB2 PRO A 19 -10.367 -7.248 -27.457 1.00 30.32 H new ATOM 0 HB3 PRO A 19 -9.865 -5.636 -26.986 1.00 30.32 H new ATOM 0 HG2 PRO A 19 -9.002 -7.268 -29.365 1.00 3.11 H new ATOM 0 HG3 PRO A 19 -9.409 -5.565 -29.289 1.00 3.11 H new ATOM 0 HD2 PRO A 19 -6.821 -6.413 -29.311 1.00 22.40 H new ATOM 0 HD3 PRO A 19 -7.301 -4.959 -28.457 1.00 22.40 H new ATOM 338 N ARG A 20 -7.491 -9.348 -27.163 1.00 62.01 N ATOM 339 CA ARG A 20 -7.462 -10.804 -27.225 1.00 24.35 C ATOM 340 C ARG A 20 -7.411 -11.407 -25.823 1.00 40.35 C ATOM 341 O ARG A 20 -8.368 -12.038 -25.373 1.00 4.35 O ATOM 342 CB ARG A 20 -6.256 -11.278 -28.039 1.00 10.44 C ATOM 343 CG ARG A 20 -5.802 -10.280 -29.091 1.00 54.35 C ATOM 344 CD ARG A 20 -4.948 -10.946 -30.159 1.00 3.55 C ATOM 345 NE ARG A 20 -3.549 -11.052 -29.752 1.00 31.22 N ATOM 346 CZ ARG A 20 -2.651 -11.789 -30.395 1.00 63.15 C ATOM 347 NH1 ARG A 20 -3.003 -12.480 -31.471 1.00 21.22 N ATOM 348 NH2 ARG A 20 -1.397 -11.835 -29.964 1.00 63.40 N ATOM 0 H ARG A 20 -6.703 -8.891 -27.622 1.00 62.01 H new ATOM 0 HA ARG A 20 -8.376 -11.140 -27.714 1.00 24.35 H new ATOM 0 HB2 ARG A 20 -5.427 -11.480 -27.361 1.00 10.44 H new ATOM 0 HB3 ARG A 20 -6.505 -12.220 -28.527 1.00 10.44 H new ATOM 0 HG2 ARG A 20 -6.673 -9.818 -29.556 1.00 54.35 H new ATOM 0 HG3 ARG A 20 -5.234 -9.481 -28.615 1.00 54.35 H new ATOM 0 HD2 ARG A 20 -5.341 -11.941 -30.370 1.00 3.55 H new ATOM 0 HD3 ARG A 20 -5.014 -10.375 -31.085 1.00 3.55 H new ATOM 0 HE ARG A 20 -3.245 -10.531 -28.929 1.00 31.22 H new ATOM 0 HH11 ARG A 20 -3.966 -12.446 -31.807 1.00 21.22 H new ATOM 0 HH12 ARG A 20 -2.311 -13.045 -31.963 1.00 21.22 H new ATOM 0 HH21 ARG A 20 -1.122 -11.304 -29.138 1.00 63.40 H new ATOM 0 HH22 ARG A 20 -0.708 -12.402 -30.459 1.00 63.40 H new ATOM 362 N HIS A 21 -6.288 -11.208 -25.140 1.00 35.13 N ATOM 363 CA HIS A 21 -6.113 -11.732 -23.790 1.00 1.54 C ATOM 364 C HIS A 21 -6.668 -10.759 -22.753 1.00 40.04 C ATOM 365 O HIS A 21 -6.845 -11.113 -21.588 1.00 5.23 O ATOM 366 CB HIS A 21 -4.634 -12.001 -23.513 1.00 5.44 C ATOM 367 CG HIS A 21 -3.786 -10.766 -23.534 1.00 10.15 C ATOM 368 ND1 HIS A 21 -2.563 -10.682 -22.901 1.00 54.45 N ATOM 369 CD2 HIS A 21 -3.990 -9.562 -24.117 1.00 13.33 C ATOM 370 CE1 HIS A 21 -2.053 -9.478 -23.094 1.00 31.35 C ATOM 371 NE2 HIS A 21 -2.899 -8.779 -23.828 1.00 72.34 N ATOM 0 H HIS A 21 -5.487 -10.689 -25.499 1.00 35.13 H new ATOM 0 HA HIS A 21 -6.665 -12.669 -23.716 1.00 1.54 H new ATOM 0 HB2 HIS A 21 -4.537 -12.482 -22.540 1.00 5.44 H new ATOM 0 HB3 HIS A 21 -4.256 -12.704 -24.255 1.00 5.44 H new ATOM 0 HD1 HIS A 21 -2.122 -11.431 -22.368 1.00 54.45 H new ATOM 0 HD2 HIS A 21 -4.851 -9.271 -24.701 1.00 13.33 H new ATOM 0 HE1 HIS A 21 -1.105 -9.126 -22.715 1.00 31.35 H new ATOM 379 N SER A 22 -6.940 -9.532 -23.186 1.00 74.24 N ATOM 380 CA SER A 22 -7.471 -8.507 -22.295 1.00 61.22 C ATOM 381 C SER A 22 -8.653 -9.044 -21.493 1.00 43.51 C ATOM 382 O SER A 22 -8.953 -8.552 -20.405 1.00 3.10 O ATOM 383 CB SER A 22 -7.900 -7.277 -23.097 1.00 14.11 C ATOM 384 OG SER A 22 -7.687 -6.087 -22.358 1.00 45.32 O ATOM 0 H SER A 22 -6.801 -9.224 -24.148 1.00 74.24 H new ATOM 0 HA SER A 22 -6.682 -8.221 -21.599 1.00 61.22 H new ATOM 0 HB2 SER A 22 -7.339 -7.234 -24.031 1.00 14.11 H new ATOM 0 HB3 SER A 22 -8.954 -7.361 -23.362 1.00 14.11 H new ATOM 0 HG SER A 22 -6.728 -5.973 -22.190 1.00 45.32 H new ATOM 390 N ARG A 23 -9.320 -10.055 -22.039 1.00 21.01 N ATOM 391 CA ARG A 23 -10.470 -10.658 -21.376 1.00 23.21 C ATOM 392 C ARG A 23 -10.051 -11.343 -20.078 1.00 14.10 C ATOM 393 O ARG A 23 -10.829 -11.420 -19.125 1.00 44.44 O ATOM 394 CB ARG A 23 -11.147 -11.669 -22.303 1.00 35.02 C ATOM 395 CG ARG A 23 -11.720 -11.048 -23.566 1.00 71.14 C ATOM 396 CD ARG A 23 -13.203 -11.350 -23.713 1.00 13.13 C ATOM 397 NE ARG A 23 -13.587 -11.545 -25.108 1.00 51.03 N ATOM 398 CZ ARG A 23 -13.395 -12.680 -25.771 1.00 53.15 C ATOM 399 NH1 ARG A 23 -12.828 -13.716 -25.169 1.00 41.21 N ATOM 400 NH2 ARG A 23 -13.772 -12.780 -27.040 1.00 22.31 N ATOM 0 H ARG A 23 -9.084 -10.474 -22.939 1.00 21.01 H new ATOM 0 HA ARG A 23 -11.178 -9.864 -21.136 1.00 23.21 H new ATOM 0 HB2 ARG A 23 -10.424 -12.436 -22.581 1.00 35.02 H new ATOM 0 HB3 ARG A 23 -11.948 -12.169 -21.758 1.00 35.02 H new ATOM 0 HG2 ARG A 23 -11.568 -9.969 -23.543 1.00 71.14 H new ATOM 0 HG3 ARG A 23 -11.183 -11.427 -24.435 1.00 71.14 H new ATOM 0 HD2 ARG A 23 -13.449 -12.245 -23.141 1.00 13.13 H new ATOM 0 HD3 ARG A 23 -13.783 -10.531 -23.289 1.00 13.13 H new ATOM 0 HE ARG A 23 -14.027 -10.767 -25.600 1.00 51.03 H new ATOM 0 HH11 ARG A 23 -12.538 -13.643 -24.194 1.00 41.21 H new ATOM 0 HH12 ARG A 23 -12.682 -14.586 -25.681 1.00 41.21 H new ATOM 0 HH21 ARG A 23 -14.209 -11.985 -27.506 1.00 22.31 H new ATOM 0 HH22 ARG A 23 -13.624 -13.652 -27.549 1.00 22.31 H new ATOM 414 N LEU A 24 -8.820 -11.840 -20.048 1.00 3.44 N ATOM 415 CA LEU A 24 -8.297 -12.519 -18.867 1.00 15.32 C ATOM 416 C LEU A 24 -7.447 -11.572 -18.026 1.00 21.31 C ATOM 417 O LEU A 24 -7.120 -11.872 -16.878 1.00 1.41 O ATOM 418 CB LEU A 24 -7.469 -13.737 -19.279 1.00 52.24 C ATOM 419 CG LEU A 24 -7.825 -14.365 -20.627 1.00 42.14 C ATOM 420 CD1 LEU A 24 -6.697 -15.262 -21.112 1.00 61.42 C ATOM 421 CD2 LEU A 24 -9.125 -15.148 -20.524 1.00 74.24 C ATOM 0 H LEU A 24 -8.165 -11.786 -20.828 1.00 3.44 H new ATOM 0 HA LEU A 24 -9.143 -12.850 -18.264 1.00 15.32 H new ATOM 0 HB2 LEU A 24 -6.419 -13.446 -19.302 1.00 52.24 H new ATOM 0 HB3 LEU A 24 -7.572 -14.499 -18.507 1.00 52.24 H new ATOM 0 HG LEU A 24 -7.963 -13.565 -21.354 1.00 42.14 H new ATOM 0 HD11 LEU A 24 -6.968 -15.700 -22.073 1.00 61.42 H new ATOM 0 HD12 LEU A 24 -5.787 -14.673 -21.226 1.00 61.42 H new ATOM 0 HD13 LEU A 24 -6.526 -16.057 -20.386 1.00 61.42 H new ATOM 0 HD21 LEU A 24 -9.363 -15.588 -21.493 1.00 74.24 H new ATOM 0 HD22 LEU A 24 -9.015 -15.940 -19.783 1.00 74.24 H new ATOM 0 HD23 LEU A 24 -9.930 -14.478 -20.222 1.00 74.24 H new ATOM 433 N GLN A 25 -7.094 -10.429 -18.605 1.00 73.10 N ATOM 434 CA GLN A 25 -6.283 -9.438 -17.908 1.00 32.34 C ATOM 435 C GLN A 25 -7.164 -8.432 -17.174 1.00 70.23 C ATOM 436 O GLN A 25 -6.818 -7.964 -16.090 1.00 23.14 O ATOM 437 CB GLN A 25 -5.370 -8.710 -18.895 1.00 5.12 C ATOM 438 CG GLN A 25 -5.509 -7.197 -18.850 1.00 4.23 C ATOM 439 CD GLN A 25 -4.930 -6.595 -17.584 1.00 62.03 C ATOM 440 OE1 GLN A 25 -5.652 -5.650 -16.994 1.00 73.11 O flip ATOM 441 NE2 GLN A 25 -3.845 -6.975 -17.142 1.00 10.01 N flip ATOM 0 H GLN A 25 -7.357 -10.166 -19.555 1.00 73.10 H new ATOM 0 HA GLN A 25 -5.669 -9.959 -17.173 1.00 32.34 H new ATOM 0 HB2 GLN A 25 -4.335 -8.978 -18.685 1.00 5.12 H new ATOM 0 HB3 GLN A 25 -5.590 -9.057 -19.905 1.00 5.12 H new ATOM 0 HG2 GLN A 25 -5.008 -6.764 -19.716 1.00 4.23 H new ATOM 0 HG3 GLN A 25 -6.563 -6.930 -18.925 1.00 4.23 H new ATOM 0 HE21 GLN A 25 -3.324 -7.705 -17.628 1.00 10.01 H new ATOM 0 HE22 GLN A 25 -3.468 -6.560 -16.290 1.00 10.01 H new ATOM 450 N ARG A 26 -8.304 -8.104 -17.774 1.00 2.33 N ATOM 451 CA ARG A 26 -9.234 -7.152 -17.178 1.00 45.30 C ATOM 452 C ARG A 26 -9.497 -7.492 -15.714 1.00 60.32 C ATOM 453 O ARG A 26 -9.559 -6.606 -14.862 1.00 55.01 O ATOM 454 CB ARG A 26 -10.551 -7.139 -17.955 1.00 33.00 C ATOM 455 CG ARG A 26 -11.618 -8.044 -17.360 1.00 1.42 C ATOM 456 CD ARG A 26 -12.480 -7.300 -16.352 1.00 11.22 C ATOM 457 NE ARG A 26 -13.787 -6.950 -16.902 1.00 42.31 N ATOM 458 CZ ARG A 26 -14.728 -6.314 -16.213 1.00 71.31 C ATOM 459 NH1 ARG A 26 -14.508 -5.961 -14.954 1.00 52.23 N ATOM 460 NH2 ARG A 26 -15.892 -6.031 -16.783 1.00 51.44 N ATOM 0 H ARG A 26 -8.606 -8.483 -18.672 1.00 2.33 H new ATOM 0 HA ARG A 26 -8.782 -6.161 -17.227 1.00 45.30 H new ATOM 0 HB2 ARG A 26 -10.931 -6.118 -17.992 1.00 33.00 H new ATOM 0 HB3 ARG A 26 -10.359 -7.445 -18.984 1.00 33.00 H new ATOM 0 HG2 ARG A 26 -12.247 -8.439 -18.157 1.00 1.42 H new ATOM 0 HG3 ARG A 26 -11.144 -8.898 -16.875 1.00 1.42 H new ATOM 0 HD2 ARG A 26 -12.614 -7.918 -15.464 1.00 11.22 H new ATOM 0 HD3 ARG A 26 -11.966 -6.393 -16.035 1.00 11.22 H new ATOM 0 HE ARG A 26 -13.988 -7.208 -17.868 1.00 42.31 H new ATOM 0 HH11 ARG A 26 -13.615 -6.178 -14.512 1.00 52.23 H new ATOM 0 HH12 ARG A 26 -15.232 -5.473 -14.427 1.00 52.23 H new ATOM 0 HH21 ARG A 26 -16.065 -6.302 -17.751 1.00 51.44 H new ATOM 0 HH22 ARG A 26 -16.614 -5.543 -16.253 1.00 51.44 H new TER 474 ARG A 26