USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 PHE N :NH3+ 157:sc= 0.115 (180deg=0.0184) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.036) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.0178 X(o=0.018,f=-0.0042) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.329 0.000 0.000 1.00 11.00 N ATOM 2 CA PHE A 1 2.093 0.000 -1.242 1.00 24.22 C ATOM 3 C PHE A 1 2.149 -1.400 -1.846 1.00 72.21 C ATOM 4 O PHE A 1 2.280 -2.393 -1.130 1.00 11.54 O ATOM 5 CB PHE A 1 3.512 0.516 -0.992 1.00 51.43 C ATOM 6 CG PHE A 1 3.559 1.956 -0.566 1.00 63.15 C ATOM 7 CD1 PHE A 1 3.129 2.959 -1.420 1.00 43.10 C ATOM 8 CD2 PHE A 1 4.033 2.306 0.688 1.00 63.05 C ATOM 9 CE1 PHE A 1 3.173 4.285 -1.031 1.00 32.42 C ATOM 10 CE2 PHE A 1 4.079 3.630 1.082 1.00 33.25 C ATOM 11 CZ PHE A 1 3.647 4.620 0.222 1.00 12.23 C ATOM 0 H1 PHE A 1 1.612 0.814 0.582 1.00 11.00 H new ATOM 0 H2 PHE A 1 0.314 0.066 -0.217 1.00 11.00 H new ATOM 0 H3 PHE A 1 1.515 -0.880 0.522 1.00 11.00 H new ATOM 0 HA PHE A 1 1.591 0.662 -1.948 1.00 24.22 H new ATOM 0 HB2 PHE A 1 3.983 -0.097 -0.224 1.00 51.43 H new ATOM 0 HB3 PHE A 1 4.100 0.395 -1.902 1.00 51.43 H new ATOM 0 HD1 PHE A 1 2.755 2.702 -2.400 1.00 43.10 H new ATOM 0 HD2 PHE A 1 4.370 1.535 1.365 1.00 63.05 H new ATOM 0 HE1 PHE A 1 2.837 5.058 -1.706 1.00 32.42 H new ATOM 0 HE2 PHE A 1 4.452 3.890 2.061 1.00 33.25 H new ATOM 0 HZ PHE A 1 3.680 5.655 0.529 1.00 12.23 H new ATOM 21 N SER A 2 2.047 -1.471 -3.170 1.00 24.45 N ATOM 22 CA SER A 2 2.081 -2.749 -3.871 1.00 64.31 C ATOM 23 C SER A 2 2.169 -2.539 -5.380 1.00 13.34 C ATOM 24 O SER A 2 1.242 -2.018 -6.000 1.00 54.34 O ATOM 25 CB SER A 2 0.839 -3.575 -3.531 1.00 61.01 C ATOM 26 OG SER A 2 -0.306 -2.749 -3.416 1.00 15.00 O ATOM 0 H SER A 2 1.940 -0.659 -3.778 1.00 24.45 H new ATOM 0 HA SER A 2 2.969 -3.291 -3.545 1.00 64.31 H new ATOM 0 HB2 SER A 2 0.674 -4.325 -4.305 1.00 61.01 H new ATOM 0 HB3 SER A 2 1.000 -4.111 -2.596 1.00 61.01 H new ATOM 0 HG SER A 2 -1.087 -3.300 -3.200 1.00 15.00 H new ATOM 32 N CYS A 3 3.290 -2.948 -5.964 1.00 1.53 N ATOM 33 CA CYS A 3 3.501 -2.804 -7.399 1.00 64.41 C ATOM 34 C CYS A 3 2.520 -3.672 -8.183 1.00 1.55 C ATOM 35 O CYS A 3 2.779 -4.849 -8.433 1.00 0.21 O ATOM 36 CB CYS A 3 4.938 -3.183 -7.765 1.00 30.15 C ATOM 37 SG CYS A 3 5.546 -2.403 -9.294 1.00 63.03 S ATOM 0 H CYS A 3 4.067 -3.382 -5.465 1.00 1.53 H new ATOM 0 HA CYS A 3 3.328 -1.761 -7.663 1.00 64.41 H new ATOM 0 HB2 CYS A 3 5.596 -2.906 -6.942 1.00 30.15 H new ATOM 0 HB3 CYS A 3 5.001 -4.266 -7.872 1.00 30.15 H new ATOM 42 N ASP A 4 1.394 -3.081 -8.567 1.00 32.14 N ATOM 43 CA ASP A 4 0.374 -3.798 -9.323 1.00 31.42 C ATOM 44 C ASP A 4 0.678 -3.760 -10.817 1.00 71.02 C ATOM 45 O ASP A 4 0.908 -2.693 -11.387 1.00 61.14 O ATOM 46 CB ASP A 4 -1.007 -3.197 -9.055 1.00 61.40 C ATOM 47 CG ASP A 4 -1.782 -3.972 -8.008 1.00 33.23 C ATOM 48 OD1 ASP A 4 -1.980 -5.191 -8.196 1.00 62.02 O ATOM 49 OD2 ASP A 4 -2.191 -3.360 -6.999 1.00 41.02 O ATOM 0 H ASP A 4 1.165 -2.107 -8.367 1.00 32.14 H new ATOM 0 HA ASP A 4 0.378 -4.838 -8.996 1.00 31.42 H new ATOM 0 HB2 ASP A 4 -0.893 -2.164 -8.728 1.00 61.40 H new ATOM 0 HB3 ASP A 4 -1.577 -3.176 -9.984 1.00 61.40 H new ATOM 54 N HIS A 5 0.678 -4.931 -11.446 1.00 62.12 N ATOM 55 CA HIS A 5 0.955 -5.031 -12.875 1.00 34.52 C ATOM 56 C HIS A 5 -0.092 -4.272 -13.685 1.00 64.33 C ATOM 57 O HIS A 5 0.212 -3.711 -14.738 1.00 73.31 O ATOM 58 CB HIS A 5 0.987 -6.498 -13.308 1.00 12.53 C ATOM 59 CG HIS A 5 2.269 -7.194 -12.969 1.00 73.02 C ATOM 60 ND1 HIS A 5 2.803 -8.204 -13.741 1.00 21.10 N ATOM 61 CD2 HIS A 5 3.125 -7.020 -11.935 1.00 52.43 C ATOM 62 CE1 HIS A 5 3.931 -8.622 -13.196 1.00 23.15 C ATOM 63 NE2 HIS A 5 4.149 -7.919 -12.099 1.00 25.02 N ATOM 0 H HIS A 5 0.489 -5.823 -10.989 1.00 62.12 H new ATOM 0 HA HIS A 5 1.930 -4.583 -13.064 1.00 34.52 H new ATOM 0 HB2 HIS A 5 0.160 -7.026 -12.834 1.00 12.53 H new ATOM 0 HB3 HIS A 5 0.826 -6.554 -14.385 1.00 12.53 H new ATOM 0 HD2 HIS A 5 3.021 -6.307 -11.131 1.00 52.43 H new ATOM 0 HE1 HIS A 5 4.567 -9.405 -13.582 1.00 23.15 H new ATOM 0 HE2 HIS A 5 4.949 -8.027 -11.475 1.00 25.02 H new ATOM 71 N SER A 6 -1.324 -4.260 -13.188 1.00 11.13 N ATOM 72 CA SER A 6 -2.416 -3.574 -13.868 1.00 12.41 C ATOM 73 C SER A 6 -2.155 -2.072 -13.936 1.00 55.11 C ATOM 74 O SER A 6 -2.169 -1.477 -15.013 1.00 43.12 O ATOM 75 CB SER A 6 -3.740 -3.841 -13.150 1.00 14.32 C ATOM 76 OG SER A 6 -4.100 -5.209 -13.234 1.00 44.15 O ATOM 0 H SER A 6 -1.591 -4.718 -12.317 1.00 11.13 H new ATOM 0 HA SER A 6 -2.478 -3.961 -14.885 1.00 12.41 H new ATOM 0 HB2 SER A 6 -3.655 -3.548 -12.104 1.00 14.32 H new ATOM 0 HB3 SER A 6 -4.526 -3.227 -13.590 1.00 14.32 H new ATOM 0 HG SER A 6 -4.949 -5.353 -12.766 1.00 44.15 H new ATOM 82 N ALA A 7 -1.919 -1.466 -12.777 1.00 43.34 N ATOM 83 CA ALA A 7 -1.653 -0.034 -12.704 1.00 62.45 C ATOM 84 C ALA A 7 -0.544 0.368 -13.671 1.00 23.14 C ATOM 85 O ALA A 7 -0.698 1.306 -14.454 1.00 31.35 O ATOM 86 CB ALA A 7 -1.286 0.362 -11.282 1.00 52.51 C ATOM 0 H ALA A 7 -1.907 -1.944 -11.876 1.00 43.34 H new ATOM 0 HA ALA A 7 -2.561 0.495 -12.994 1.00 62.45 H new ATOM 0 HB1 ALA A 7 -1.090 1.433 -11.242 1.00 52.51 H new ATOM 0 HB2 ALA A 7 -2.111 0.119 -10.612 1.00 52.51 H new ATOM 0 HB3 ALA A 7 -0.394 -0.182 -10.972 1.00 52.51 H new ATOM 92 N CYS A 8 0.575 -0.346 -13.610 1.00 62.41 N ATOM 93 CA CYS A 8 1.711 -0.064 -14.479 1.00 5.45 C ATOM 94 C CYS A 8 1.350 -0.302 -15.942 1.00 3.02 C ATOM 95 O CYS A 8 1.642 0.524 -16.806 1.00 54.12 O ATOM 96 CB CYS A 8 2.907 -0.935 -14.089 1.00 3.34 C ATOM 97 SG CYS A 8 4.489 -0.394 -14.813 1.00 52.20 S ATOM 0 H CYS A 8 0.719 -1.125 -12.967 1.00 62.41 H new ATOM 0 HA CYS A 8 1.979 0.985 -14.356 1.00 5.45 H new ATOM 0 HB2 CYS A 8 3.000 -0.941 -13.003 1.00 3.34 H new ATOM 0 HB3 CYS A 8 2.711 -1.962 -14.397 1.00 3.34 H new ATOM 102 N ALA A 9 0.714 -1.437 -16.211 1.00 72.21 N ATOM 103 CA ALA A 9 0.311 -1.784 -17.568 1.00 54.53 C ATOM 104 C ALA A 9 -0.471 -0.646 -18.216 1.00 51.30 C ATOM 105 O ALA A 9 -0.189 -0.250 -19.347 1.00 44.10 O ATOM 106 CB ALA A 9 -0.518 -3.060 -17.563 1.00 42.23 C ATOM 0 H ALA A 9 0.467 -2.132 -15.507 1.00 72.21 H new ATOM 0 HA ALA A 9 1.213 -1.952 -18.156 1.00 54.53 H new ATOM 0 HB1 ALA A 9 -0.812 -3.307 -18.583 1.00 42.23 H new ATOM 0 HB2 ALA A 9 0.073 -3.876 -17.148 1.00 42.23 H new ATOM 0 HB3 ALA A 9 -1.410 -2.912 -16.954 1.00 42.23 H new ATOM 112 N VAL A 10 -1.456 -0.123 -17.492 1.00 72.53 N ATOM 113 CA VAL A 10 -2.279 0.970 -17.997 1.00 21.55 C ATOM 114 C VAL A 10 -1.479 2.264 -18.085 1.00 44.04 C ATOM 115 O VAL A 10 -1.504 2.953 -19.106 1.00 22.44 O ATOM 116 CB VAL A 10 -3.512 1.202 -17.104 1.00 34.33 C ATOM 117 CG1 VAL A 10 -4.373 2.324 -17.663 1.00 51.13 C ATOM 118 CG2 VAL A 10 -4.318 -0.081 -16.965 1.00 53.02 C ATOM 0 H VAL A 10 -1.703 -0.439 -16.554 1.00 72.53 H new ATOM 0 HA VAL A 10 -2.611 0.682 -18.995 1.00 21.55 H new ATOM 0 HB VAL A 10 -3.170 1.499 -16.112 1.00 34.33 H new ATOM 0 HG11 VAL A 10 -5.239 2.473 -17.019 1.00 51.13 H new ATOM 0 HG12 VAL A 10 -3.790 3.244 -17.705 1.00 51.13 H new ATOM 0 HG13 VAL A 10 -4.708 2.060 -18.666 1.00 51.13 H new ATOM 0 HG21 VAL A 10 -5.186 0.101 -16.331 1.00 53.02 H new ATOM 0 HG22 VAL A 10 -4.651 -0.410 -17.949 1.00 53.02 H new ATOM 0 HG23 VAL A 10 -3.696 -0.855 -16.515 1.00 53.02 H new ATOM 128 N ARG A 11 -0.768 2.589 -17.010 1.00 53.12 N ATOM 129 CA ARG A 11 0.040 3.802 -16.966 1.00 73.22 C ATOM 130 C ARG A 11 1.087 3.798 -18.076 1.00 23.43 C ATOM 131 O ARG A 11 1.592 4.849 -18.472 1.00 32.30 O ATOM 132 CB ARG A 11 0.724 3.935 -15.605 1.00 10.25 C ATOM 133 CG ARG A 11 1.384 5.287 -15.384 1.00 74.31 C ATOM 134 CD ARG A 11 1.432 5.649 -13.908 1.00 24.40 C ATOM 135 NE ARG A 11 2.678 5.217 -13.279 1.00 60.05 N ATOM 136 CZ ARG A 11 3.117 5.689 -12.118 1.00 31.42 C ATOM 137 NH1 ARG A 11 2.415 6.602 -11.461 1.00 72.24 N ATOM 138 NH2 ARG A 11 4.260 5.246 -11.610 1.00 44.22 N ATOM 0 H ARG A 11 -0.735 2.029 -16.158 1.00 53.12 H new ATOM 0 HA ARG A 11 -0.621 4.655 -17.117 1.00 73.22 H new ATOM 0 HB2 ARG A 11 -0.013 3.767 -14.820 1.00 10.25 H new ATOM 0 HB3 ARG A 11 1.477 3.153 -15.508 1.00 10.25 H new ATOM 0 HG2 ARG A 11 2.396 5.269 -15.788 1.00 74.31 H new ATOM 0 HG3 ARG A 11 0.836 6.054 -15.930 1.00 74.31 H new ATOM 0 HD2 ARG A 11 1.324 6.728 -13.796 1.00 24.40 H new ATOM 0 HD3 ARG A 11 0.588 5.189 -13.394 1.00 24.40 H new ATOM 0 HE ARG A 11 3.241 4.514 -13.758 1.00 60.05 H new ATOM 0 HH11 ARG A 11 1.535 6.944 -11.847 1.00 72.24 H new ATOM 0 HH12 ARG A 11 2.755 6.962 -10.569 1.00 72.24 H new ATOM 0 HH21 ARG A 11 4.802 4.542 -12.111 1.00 44.22 H new ATOM 0 HH22 ARG A 11 4.596 5.609 -10.718 1.00 44.22 H new ATOM 152 N CYS A 12 1.411 2.608 -18.573 1.00 15.44 N ATOM 153 CA CYS A 12 2.398 2.466 -19.635 1.00 64.13 C ATOM 154 C CYS A 12 1.748 2.621 -21.007 1.00 10.40 C ATOM 155 O CYS A 12 2.213 3.397 -21.843 1.00 4.32 O ATOM 156 CB CYS A 12 3.090 1.105 -19.538 1.00 61.20 C ATOM 157 SG CYS A 12 4.356 1.006 -18.232 1.00 22.21 S ATOM 0 H CYS A 12 1.003 1.728 -18.256 1.00 15.44 H new ATOM 0 HA CYS A 12 3.141 3.254 -19.513 1.00 64.13 H new ATOM 0 HB2 CYS A 12 2.337 0.338 -19.358 1.00 61.20 H new ATOM 0 HB3 CYS A 12 3.554 0.876 -20.497 1.00 61.20 H new ATOM 162 N LEU A 13 0.670 1.879 -21.232 1.00 34.14 N ATOM 163 CA LEU A 13 -0.046 1.934 -22.502 1.00 31.34 C ATOM 164 C LEU A 13 -0.617 3.327 -22.745 1.00 70.02 C ATOM 165 O LEU A 13 -0.826 3.731 -23.888 1.00 55.54 O ATOM 166 CB LEU A 13 -1.172 0.898 -22.520 1.00 40.31 C ATOM 167 CG LEU A 13 -2.556 1.404 -22.111 1.00 42.11 C ATOM 168 CD1 LEU A 13 -3.308 1.938 -23.320 1.00 60.23 C ATOM 169 CD2 LEU A 13 -3.349 0.297 -21.433 1.00 74.11 C ATOM 0 H LEU A 13 0.272 1.232 -20.552 1.00 34.14 H new ATOM 0 HA LEU A 13 0.661 1.707 -23.300 1.00 31.34 H new ATOM 0 HB2 LEU A 13 -1.241 0.484 -23.526 1.00 40.31 H new ATOM 0 HB3 LEU A 13 -0.896 0.079 -21.856 1.00 40.31 H new ATOM 0 HG LEU A 13 -2.428 2.220 -21.400 1.00 42.11 H new ATOM 0 HD11 LEU A 13 -4.290 2.294 -23.009 1.00 60.23 H new ATOM 0 HD12 LEU A 13 -2.747 2.761 -23.763 1.00 60.23 H new ATOM 0 HD13 LEU A 13 -3.426 1.142 -24.056 1.00 60.23 H new ATOM 0 HD21 LEU A 13 -4.331 0.675 -21.149 1.00 74.11 H new ATOM 0 HD22 LEU A 13 -3.467 -0.540 -22.121 1.00 74.11 H new ATOM 0 HD23 LEU A 13 -2.817 -0.038 -20.542 1.00 74.11 H new ATOM 181 N ALA A 14 -0.865 4.057 -21.663 1.00 25.04 N ATOM 182 CA ALA A 14 -1.407 5.407 -21.759 1.00 21.51 C ATOM 183 C ALA A 14 -0.309 6.419 -22.068 1.00 60.44 C ATOM 184 O ALA A 14 -0.577 7.494 -22.603 1.00 14.24 O ATOM 185 CB ALA A 14 -2.124 5.780 -20.470 1.00 41.30 C ATOM 0 H ALA A 14 -0.699 3.736 -20.709 1.00 25.04 H new ATOM 0 HA ALA A 14 -2.124 5.427 -22.580 1.00 21.51 H new ATOM 0 HB1 ALA A 14 -2.524 6.790 -20.555 1.00 41.30 H new ATOM 0 HB2 ALA A 14 -2.941 5.080 -20.292 1.00 41.30 H new ATOM 0 HB3 ALA A 14 -1.422 5.737 -19.637 1.00 41.30 H new ATOM 191 N GLN A 15 0.927 6.067 -21.729 1.00 32.44 N ATOM 192 CA GLN A 15 2.065 6.946 -21.970 1.00 14.14 C ATOM 193 C GLN A 15 2.728 6.625 -23.305 1.00 33.11 C ATOM 194 O GLN A 15 3.869 7.015 -23.552 1.00 20.21 O ATOM 195 CB GLN A 15 3.084 6.818 -20.836 1.00 61.15 C ATOM 196 CG GLN A 15 3.142 8.036 -19.929 1.00 54.21 C ATOM 197 CD GLN A 15 4.361 8.037 -19.029 1.00 64.50 C ATOM 198 OE1 GLN A 15 5.155 8.978 -19.040 1.00 62.21 O ATOM 199 NE2 GLN A 15 4.517 6.978 -18.242 1.00 43.14 N ATOM 0 H GLN A 15 1.166 5.179 -21.287 1.00 32.44 H new ATOM 0 HA GLN A 15 1.699 7.972 -22.005 1.00 14.14 H new ATOM 0 HB2 GLN A 15 2.840 5.941 -20.237 1.00 61.15 H new ATOM 0 HB3 GLN A 15 4.072 6.647 -21.264 1.00 61.15 H new ATOM 0 HG2 GLN A 15 3.146 8.939 -20.540 1.00 54.21 H new ATOM 0 HG3 GLN A 15 2.242 8.070 -19.315 1.00 54.21 H new ATOM 0 HE21 GLN A 15 3.834 6.220 -18.265 1.00 43.14 H new ATOM 0 HE22 GLN A 15 5.319 6.923 -17.615 1.00 43.14 H new ATOM 208 N ARG A 16 2.005 5.912 -24.162 1.00 61.44 N ATOM 209 CA ARG A 16 2.524 5.537 -25.472 1.00 62.41 C ATOM 210 C ARG A 16 3.737 4.621 -25.334 1.00 72.44 C ATOM 211 O ARG A 16 4.793 4.882 -25.910 1.00 3.23 O ATOM 212 CB ARG A 16 2.903 6.785 -26.271 1.00 0.23 C ATOM 213 CG ARG A 16 1.828 7.860 -26.267 1.00 3.03 C ATOM 214 CD ARG A 16 0.517 7.339 -26.833 1.00 71.40 C ATOM 215 NE ARG A 16 0.025 8.169 -27.929 1.00 43.22 N ATOM 216 CZ ARG A 16 -1.230 8.147 -28.362 1.00 14.21 C ATOM 217 NH1 ARG A 16 -2.117 7.341 -27.794 1.00 2.32 N ATOM 218 NH2 ARG A 16 -1.602 8.933 -29.365 1.00 23.13 N ATOM 0 H ARG A 16 1.058 5.582 -23.973 1.00 61.44 H new ATOM 0 HA ARG A 16 1.741 4.997 -26.004 1.00 62.41 H new ATOM 0 HB2 ARG A 16 3.824 7.202 -25.863 1.00 0.23 H new ATOM 0 HB3 ARG A 16 3.113 6.497 -27.301 1.00 0.23 H new ATOM 0 HG2 ARG A 16 1.670 8.215 -25.248 1.00 3.03 H new ATOM 0 HG3 ARG A 16 2.165 8.715 -26.854 1.00 3.03 H new ATOM 0 HD2 ARG A 16 0.655 6.317 -27.186 1.00 71.40 H new ATOM 0 HD3 ARG A 16 -0.231 7.304 -26.041 1.00 71.40 H new ATOM 0 HE ARG A 16 0.682 8.801 -28.387 1.00 43.22 H new ATOM 0 HH11 ARG A 16 -1.836 6.736 -27.022 1.00 2.32 H new ATOM 0 HH12 ARG A 16 -3.080 7.326 -28.129 1.00 2.32 H new ATOM 0 HH21 ARG A 16 -0.923 9.555 -29.804 1.00 23.13 H new ATOM 0 HH22 ARG A 16 -2.566 8.915 -29.696 1.00 23.13 H new ATOM 232 N ARG A 17 3.577 3.547 -24.568 1.00 34.30 N ATOM 233 CA ARG A 17 4.658 2.593 -24.353 1.00 43.13 C ATOM 234 C ARG A 17 4.170 1.162 -24.557 1.00 32.01 C ATOM 235 O ARG A 17 4.839 0.205 -24.168 1.00 31.53 O ATOM 236 CB ARG A 17 5.234 2.751 -22.945 1.00 2.31 C ATOM 237 CG ARG A 17 5.528 4.194 -22.565 1.00 71.54 C ATOM 238 CD ARG A 17 6.655 4.773 -23.407 1.00 33.54 C ATOM 239 NE ARG A 17 7.969 4.384 -22.903 1.00 2.25 N ATOM 240 CZ ARG A 17 9.113 4.820 -23.419 1.00 74.15 C ATOM 241 NH1 ARG A 17 9.103 5.654 -24.450 1.00 12.53 N ATOM 242 NH2 ARG A 17 10.269 4.421 -22.905 1.00 41.34 N ATOM 0 H ARG A 17 2.709 3.316 -24.086 1.00 34.30 H new ATOM 0 HA ARG A 17 5.440 2.799 -25.083 1.00 43.13 H new ATOM 0 HB2 ARG A 17 4.532 2.330 -22.225 1.00 2.31 H new ATOM 0 HB3 ARG A 17 6.153 2.170 -22.870 1.00 2.31 H new ATOM 0 HG2 ARG A 17 4.629 4.796 -22.695 1.00 71.54 H new ATOM 0 HG3 ARG A 17 5.797 4.246 -21.510 1.00 71.54 H new ATOM 0 HD2 ARG A 17 6.548 4.436 -24.438 1.00 33.54 H new ATOM 0 HD3 ARG A 17 6.578 5.860 -23.418 1.00 33.54 H new ATOM 0 HE ARG A 17 8.011 3.742 -22.111 1.00 2.25 H new ATOM 0 HH11 ARG A 17 8.216 5.962 -24.848 1.00 12.53 H new ATOM 0 HH12 ARG A 17 9.982 5.988 -24.845 1.00 12.53 H new ATOM 0 HH21 ARG A 17 10.280 3.779 -22.113 1.00 41.34 H new ATOM 0 HH22 ARG A 17 11.147 4.756 -23.302 1.00 41.34 H new ATOM 256 N LYS A 18 2.999 1.024 -25.169 1.00 34.41 N ATOM 257 CA LYS A 18 2.419 -0.290 -25.426 1.00 4.35 C ATOM 258 C LYS A 18 2.379 -1.125 -24.150 1.00 61.31 C ATOM 259 O LYS A 18 2.462 -2.352 -24.197 1.00 43.22 O ATOM 260 CB LYS A 18 3.222 -1.022 -26.503 1.00 24.32 C ATOM 261 CG LYS A 18 2.361 -1.819 -27.468 1.00 12.45 C ATOM 262 CD LYS A 18 2.360 -1.200 -28.855 1.00 53.43 C ATOM 263 CE LYS A 18 3.671 -1.458 -29.582 1.00 35.30 C ATOM 264 NZ LYS A 18 4.161 -0.244 -30.290 1.00 41.33 N ATOM 0 H LYS A 18 2.432 1.806 -25.497 1.00 34.41 H new ATOM 0 HA LYS A 18 1.397 -0.147 -25.778 1.00 4.35 H new ATOM 0 HB2 LYS A 18 3.806 -0.294 -27.066 1.00 24.32 H new ATOM 0 HB3 LYS A 18 3.931 -1.695 -26.021 1.00 24.32 H new ATOM 0 HG2 LYS A 18 2.730 -2.843 -27.526 1.00 12.45 H new ATOM 0 HG3 LYS A 18 1.340 -1.869 -27.090 1.00 12.45 H new ATOM 0 HD2 LYS A 18 1.534 -1.609 -29.436 1.00 53.43 H new ATOM 0 HD3 LYS A 18 2.192 -0.126 -28.775 1.00 53.43 H new ATOM 0 HE2 LYS A 18 4.424 -1.790 -28.867 1.00 35.30 H new ATOM 0 HE3 LYS A 18 3.535 -2.267 -30.300 1.00 35.30 H new ATOM 0 HZ1 LYS A 18 5.056 -0.461 -30.773 1.00 41.33 H new ATOM 0 HZ2 LYS A 18 3.454 0.058 -30.991 1.00 41.33 H new ATOM 0 HZ3 LYS A 18 4.315 0.521 -29.602 1.00 41.33 H new ATOM 278 N GLY A 19 2.249 -0.452 -23.011 1.00 25.34 N ATOM 279 CA GLY A 19 2.199 -1.150 -21.739 1.00 10.41 C ATOM 280 C GLY A 19 3.577 -1.503 -21.216 1.00 43.22 C ATOM 281 O GLY A 19 4.586 -1.213 -21.859 1.00 34.21 O ATOM 0 H GLY A 19 2.177 0.563 -22.946 1.00 25.34 H new ATOM 0 HA2 GLY A 19 1.684 -0.528 -21.007 1.00 10.41 H new ATOM 0 HA3 GLY A 19 1.612 -2.062 -21.851 1.00 10.41 H new ATOM 285 N GLY A 20 3.622 -2.130 -20.044 1.00 54.25 N ATOM 286 CA GLY A 20 4.892 -2.511 -19.455 1.00 13.24 C ATOM 287 C GLY A 20 4.744 -3.610 -18.421 1.00 44.30 C ATOM 288 O GLY A 20 3.882 -4.479 -18.546 1.00 72.23 O ATOM 0 H GLY A 20 2.801 -2.381 -19.492 1.00 54.25 H new ATOM 0 HA2 GLY A 20 5.568 -2.845 -20.242 1.00 13.24 H new ATOM 0 HA3 GLY A 20 5.350 -1.638 -18.990 1.00 13.24 H new ATOM 292 N LYS A 21 5.590 -3.573 -17.397 1.00 33.25 N ATOM 293 CA LYS A 21 5.551 -4.573 -16.336 1.00 63.43 C ATOM 294 C LYS A 21 6.237 -4.057 -15.076 1.00 5.22 C ATOM 295 O LYS A 21 7.019 -3.107 -15.127 1.00 44.12 O ATOM 296 CB LYS A 21 6.224 -5.867 -16.802 1.00 51.43 C ATOM 297 CG LYS A 21 7.566 -5.645 -17.478 1.00 2.14 C ATOM 298 CD LYS A 21 7.469 -5.825 -18.983 1.00 64.23 C ATOM 299 CE LYS A 21 8.744 -6.427 -19.556 1.00 34.04 C ATOM 300 NZ LYS A 21 8.608 -7.891 -19.793 1.00 12.14 N ATOM 0 H LYS A 21 6.311 -2.861 -17.279 1.00 33.25 H new ATOM 0 HA LYS A 21 4.506 -4.777 -16.102 1.00 63.43 H new ATOM 0 HB2 LYS A 21 6.363 -6.524 -15.943 1.00 51.43 H new ATOM 0 HB3 LYS A 21 5.559 -6.384 -17.494 1.00 51.43 H new ATOM 0 HG2 LYS A 21 7.926 -4.641 -17.253 1.00 2.14 H new ATOM 0 HG3 LYS A 21 8.298 -6.344 -17.074 1.00 2.14 H new ATOM 0 HD2 LYS A 21 6.623 -6.470 -19.220 1.00 64.23 H new ATOM 0 HD3 LYS A 21 7.277 -4.861 -19.454 1.00 64.23 H new ATOM 0 HE2 LYS A 21 8.992 -5.929 -20.493 1.00 34.04 H new ATOM 0 HE3 LYS A 21 9.572 -6.245 -18.870 1.00 34.04 H new ATOM 0 HZ1 LYS A 21 9.497 -8.264 -20.183 1.00 12.14 H new ATOM 0 HZ2 LYS A 21 8.397 -8.370 -18.894 1.00 12.14 H new ATOM 0 HZ3 LYS A 21 7.835 -8.063 -20.467 1.00 12.14 H new ATOM 314 N CYS A 22 5.941 -4.689 -13.945 1.00 42.30 N ATOM 315 CA CYS A 22 6.530 -4.294 -12.671 1.00 60.10 C ATOM 316 C CYS A 22 7.724 -5.180 -12.326 1.00 12.30 C ATOM 317 O CYS A 22 7.706 -6.387 -12.566 1.00 72.13 O ATOM 318 CB CYS A 22 5.485 -4.371 -11.557 1.00 33.35 C ATOM 319 SG CYS A 22 5.112 -2.769 -10.775 1.00 14.23 S ATOM 0 H CYS A 22 5.296 -5.477 -13.885 1.00 42.30 H new ATOM 0 HA CYS A 22 6.878 -3.265 -12.763 1.00 60.10 H new ATOM 0 HB2 CYS A 22 4.564 -4.787 -11.966 1.00 33.35 H new ATOM 0 HB3 CYS A 22 5.836 -5.064 -10.792 1.00 33.35 H new ATOM 324 N LYS A 23 8.761 -4.571 -11.761 1.00 31.24 N ATOM 325 CA LYS A 23 9.964 -5.303 -11.380 1.00 55.41 C ATOM 326 C LYS A 23 10.389 -4.949 -9.959 1.00 11.53 C ATOM 327 O LYS A 23 11.133 -3.993 -9.744 1.00 24.23 O ATOM 328 CB LYS A 23 11.102 -4.996 -12.356 1.00 11.22 C ATOM 329 CG LYS A 23 12.117 -6.119 -12.479 1.00 75.33 C ATOM 330 CD LYS A 23 13.040 -5.909 -13.668 1.00 35.12 C ATOM 331 CE LYS A 23 14.321 -6.717 -13.528 1.00 52.33 C ATOM 332 NZ LYS A 23 14.096 -8.165 -13.794 1.00 54.54 N ATOM 0 H LYS A 23 8.793 -3.572 -11.557 1.00 31.24 H new ATOM 0 HA LYS A 23 9.739 -6.369 -11.418 1.00 55.41 H new ATOM 0 HB2 LYS A 23 10.680 -4.790 -13.340 1.00 11.22 H new ATOM 0 HB3 LYS A 23 11.613 -4.090 -12.032 1.00 11.22 H new ATOM 0 HG2 LYS A 23 12.708 -6.178 -11.565 1.00 75.33 H new ATOM 0 HG3 LYS A 23 11.597 -7.071 -12.585 1.00 75.33 H new ATOM 0 HD2 LYS A 23 12.525 -6.197 -14.585 1.00 35.12 H new ATOM 0 HD3 LYS A 23 13.284 -4.851 -13.758 1.00 35.12 H new ATOM 0 HE2 LYS A 23 15.070 -6.333 -14.220 1.00 52.33 H new ATOM 0 HE3 LYS A 23 14.722 -6.591 -12.522 1.00 52.33 H new ATOM 0 HZ1 LYS A 23 14.993 -8.681 -13.688 1.00 54.54 H new ATOM 0 HZ2 LYS A 23 13.400 -8.538 -13.117 1.00 54.54 H new ATOM 0 HZ3 LYS A 23 13.738 -8.288 -14.762 1.00 54.54 H new ATOM 346 N ASN A 24 9.912 -5.726 -8.992 1.00 72.01 N ATOM 347 CA ASN A 24 10.244 -5.494 -7.591 1.00 70.50 C ATOM 348 C ASN A 24 9.946 -4.052 -7.193 1.00 21.24 C ATOM 349 O ASN A 24 10.645 -3.469 -6.365 1.00 40.43 O ATOM 350 CB ASN A 24 11.719 -5.812 -7.336 1.00 12.42 C ATOM 351 CG ASN A 24 11.979 -6.241 -5.905 1.00 14.13 C ATOM 352 OD1 ASN A 24 11.900 -7.425 -5.576 1.00 43.30 O ATOM 353 ND2 ASN A 24 12.289 -5.277 -5.045 1.00 65.43 N ATOM 0 H ASN A 24 9.294 -6.522 -9.153 1.00 72.01 H new ATOM 0 HA ASN A 24 9.626 -6.155 -6.982 1.00 70.50 H new ATOM 0 HB2 ASN A 24 12.040 -6.603 -8.014 1.00 12.42 H new ATOM 0 HB3 ASN A 24 12.322 -4.933 -7.564 1.00 12.42 H new ATOM 0 HD21 ASN A 24 12.473 -5.505 -4.068 1.00 65.43 H new ATOM 0 HD22 ASN A 24 12.343 -4.309 -5.362 1.00 65.43 H new ATOM 360 N GLY A 25 8.902 -3.483 -7.788 1.00 0.04 N ATOM 361 CA GLY A 25 8.529 -2.114 -7.482 1.00 23.22 C ATOM 362 C GLY A 25 8.796 -1.169 -8.636 1.00 42.14 C ATOM 363 O GLY A 25 8.060 -0.204 -8.840 1.00 53.41 O ATOM 0 H GLY A 25 8.308 -3.945 -8.476 1.00 0.04 H new ATOM 0 HA2 GLY A 25 7.470 -2.078 -7.224 1.00 23.22 H new ATOM 0 HA3 GLY A 25 9.082 -1.777 -6.605 1.00 23.22 H new ATOM 367 N ASP A 26 9.853 -1.445 -9.393 1.00 33.13 N ATOM 368 CA ASP A 26 10.216 -0.611 -10.533 1.00 32.51 C ATOM 369 C ASP A 26 9.277 -0.860 -11.709 1.00 34.41 C ATOM 370 O ASP A 26 9.320 -1.918 -12.339 1.00 15.24 O ATOM 371 CB ASP A 26 11.661 -0.885 -10.952 1.00 2.52 C ATOM 372 CG ASP A 26 12.662 -0.436 -9.905 1.00 51.31 C ATOM 373 OD1 ASP A 26 12.539 -0.872 -8.741 1.00 44.31 O ATOM 374 OD2 ASP A 26 13.568 0.351 -10.250 1.00 62.12 O ATOM 0 H ASP A 26 10.473 -2.240 -9.238 1.00 33.13 H new ATOM 0 HA ASP A 26 10.124 0.433 -10.232 1.00 32.51 H new ATOM 0 HB2 ASP A 26 11.787 -1.952 -11.137 1.00 2.52 H new ATOM 0 HB3 ASP A 26 11.867 -0.372 -11.891 1.00 2.52 H new ATOM 379 N CYS A 27 8.428 0.120 -11.999 1.00 72.14 N ATOM 380 CA CYS A 27 7.477 0.008 -13.098 1.00 75.24 C ATOM 381 C CYS A 27 8.153 0.299 -14.435 1.00 53.10 C ATOM 382 O CYS A 27 8.336 1.457 -14.811 1.00 24.10 O ATOM 383 CB CYS A 27 6.305 0.969 -12.887 1.00 22.03 C ATOM 384 SG CYS A 27 5.078 0.953 -14.233 1.00 35.25 S ATOM 0 H CYS A 27 8.379 1.001 -11.488 1.00 72.14 H new ATOM 0 HA CYS A 27 7.101 -1.015 -13.116 1.00 75.24 H new ATOM 0 HB2 CYS A 27 5.806 0.716 -11.952 1.00 22.03 H new ATOM 0 HB3 CYS A 27 6.694 1.981 -12.777 1.00 22.03 H new ATOM 389 N VAL A 28 8.521 -0.760 -15.149 1.00 72.00 N ATOM 390 CA VAL A 28 9.175 -0.619 -16.444 1.00 43.12 C ATOM 391 C VAL A 28 8.153 -0.563 -17.573 1.00 54.15 C ATOM 392 O VAL A 28 7.199 -1.341 -17.601 1.00 55.11 O ATOM 393 CB VAL A 28 10.153 -1.780 -16.709 1.00 14.44 C ATOM 394 CG1 VAL A 28 10.955 -1.524 -17.975 1.00 61.23 C ATOM 395 CG2 VAL A 28 11.074 -1.982 -15.515 1.00 44.34 C ATOM 0 H VAL A 28 8.377 -1.725 -14.852 1.00 72.00 H new ATOM 0 HA VAL A 28 9.733 0.317 -16.416 1.00 43.12 H new ATOM 0 HB VAL A 28 9.576 -2.694 -16.853 1.00 14.44 H new ATOM 0 HG11 VAL A 28 11.640 -2.354 -18.146 1.00 61.23 H new ATOM 0 HG12 VAL A 28 10.277 -1.433 -18.823 1.00 61.23 H new ATOM 0 HG13 VAL A 28 11.524 -0.601 -17.865 1.00 61.23 H new ATOM 0 HG21 VAL A 28 11.758 -2.806 -15.719 1.00 44.34 H new ATOM 0 HG22 VAL A 28 11.645 -1.071 -15.338 1.00 44.34 H new ATOM 0 HG23 VAL A 28 10.479 -2.215 -14.632 1.00 44.34 H new ATOM 405 N CYS A 29 8.358 0.362 -18.505 1.00 11.32 N ATOM 406 CA CYS A 29 7.454 0.521 -19.638 1.00 4.21 C ATOM 407 C CYS A 29 8.160 0.183 -20.948 1.00 3.50 C ATOM 408 O CYS A 29 9.170 0.796 -21.297 1.00 74.00 O ATOM 409 CB CYS A 29 6.915 1.952 -19.690 1.00 43.05 C ATOM 410 SG CYS A 29 5.615 2.302 -18.464 1.00 1.24 S ATOM 0 H CYS A 29 9.143 1.013 -18.498 1.00 11.32 H new ATOM 0 HA CYS A 29 6.621 -0.169 -19.506 1.00 4.21 H new ATOM 0 HB2 CYS A 29 7.741 2.646 -19.536 1.00 43.05 H new ATOM 0 HB3 CYS A 29 6.520 2.144 -20.688 1.00 43.05 H new ATOM 415 N ARG A 30 7.622 -0.795 -21.669 1.00 11.23 N ATOM 416 CA ARG A 30 8.200 -1.215 -22.939 1.00 41.24 C ATOM 417 C ARG A 30 7.111 -1.438 -23.985 1.00 2.01 C ATOM 418 O ARG A 30 7.393 -1.846 -25.112 1.00 3.33 O ATOM 419 CB ARG A 30 9.015 -2.496 -22.755 1.00 31.34 C ATOM 420 CG ARG A 30 10.116 -2.373 -21.714 1.00 62.04 C ATOM 421 CD ARG A 30 11.216 -3.398 -21.944 1.00 1.25 C ATOM 422 NE ARG A 30 11.697 -3.974 -20.691 1.00 31.13 N ATOM 423 CZ ARG A 30 12.585 -4.960 -20.628 1.00 70.03 C ATOM 424 NH1 ARG A 30 13.087 -5.476 -21.742 1.00 33.12 N ATOM 425 NH2 ARG A 30 12.973 -5.431 -19.450 1.00 63.33 N ATOM 0 H ARG A 30 6.786 -1.311 -21.395 1.00 11.23 H new ATOM 0 HA ARG A 30 8.859 -0.421 -23.289 1.00 41.24 H new ATOM 0 HB2 ARG A 30 8.344 -3.305 -22.468 1.00 31.34 H new ATOM 0 HB3 ARG A 30 9.459 -2.774 -23.711 1.00 31.34 H new ATOM 0 HG2 ARG A 30 10.540 -1.369 -21.747 1.00 62.04 H new ATOM 0 HG3 ARG A 30 9.694 -2.508 -20.718 1.00 62.04 H new ATOM 0 HD2 ARG A 30 10.842 -4.193 -22.589 1.00 1.25 H new ATOM 0 HD3 ARG A 30 12.047 -2.927 -22.469 1.00 1.25 H new ATOM 0 HE ARG A 30 11.331 -3.599 -19.816 1.00 31.13 H new ATOM 0 HH11 ARG A 30 12.791 -5.116 -22.649 1.00 33.12 H new ATOM 0 HH12 ARG A 30 13.769 -6.233 -21.691 1.00 33.12 H new ATOM 0 HH21 ARG A 30 12.589 -5.036 -18.591 1.00 63.33 H new ATOM 0 HH22 ARG A 30 13.655 -6.188 -19.403 1.00 63.33 H new TER 439 ARG A 30