USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 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 Set 1.1: A 8 CYS SG : rot -159:sc= -19.9! USER MOD Set 1.2: A 27 CYS SG : rot -151:sc= -21.6! USER MOD Set 2.1: A 3 CYS SG : rot -63:sc= -19.4! USER MOD Set 2.2: A 22 CYS SG : rot -104:sc= -20.2! USER MOD Single : A 1 PHE N :NH3+ -145:sc= 1.09 (180deg=0.0917) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.47 X(o=-0.47,f=-0.026) 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+ -174:sc= 0 (180deg=-0.00222) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.197 X(o=-0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.909 -1.303 0.195 1.00 42.00 N ATOM 2 CA PHE A 1 2.162 -1.406 -1.237 1.00 60.25 C ATOM 3 C PHE A 1 2.459 -2.849 -1.635 1.00 21.23 C ATOM 4 O PHE A 1 2.889 -3.655 -0.810 1.00 21.51 O ATOM 5 CB PHE A 1 3.332 -0.504 -1.637 1.00 32.33 C ATOM 6 CG PHE A 1 4.621 -0.855 -0.950 1.00 13.02 C ATOM 7 CD1 PHE A 1 4.870 -0.428 0.345 1.00 74.33 C ATOM 8 CD2 PHE A 1 5.584 -1.611 -1.599 1.00 14.21 C ATOM 9 CE1 PHE A 1 6.054 -0.750 0.980 1.00 45.52 C ATOM 10 CE2 PHE A 1 6.770 -1.935 -0.969 1.00 30.52 C ATOM 11 CZ PHE A 1 7.006 -1.503 0.322 1.00 63.33 C ATOM 0 H1 PHE A 1 1.187 -0.575 0.368 1.00 42.00 H new ATOM 0 H2 PHE A 1 1.571 -2.219 0.555 1.00 42.00 H new ATOM 0 H3 PHE A 1 2.788 -1.042 0.685 1.00 42.00 H new ATOM 0 HA PHE A 1 1.265 -1.080 -1.763 1.00 60.25 H new ATOM 0 HB2 PHE A 1 3.476 -0.566 -2.716 1.00 32.33 H new ATOM 0 HB3 PHE A 1 3.077 0.531 -1.408 1.00 32.33 H new ATOM 0 HD1 PHE A 1 4.130 0.163 0.864 1.00 74.33 H new ATOM 0 HD2 PHE A 1 5.405 -1.951 -2.609 1.00 14.21 H new ATOM 0 HE1 PHE A 1 6.235 -0.413 1.990 1.00 45.52 H new ATOM 0 HE2 PHE A 1 7.512 -2.526 -1.485 1.00 30.52 H new ATOM 0 HZ PHE A 1 7.933 -1.754 0.815 1.00 63.33 H new ATOM 21 N SER A 2 2.226 -3.167 -2.904 1.00 71.21 N ATOM 22 CA SER A 2 2.464 -4.514 -3.411 1.00 11.31 C ATOM 23 C SER A 2 2.759 -4.486 -4.907 1.00 61.55 C ATOM 24 O SER A 2 2.511 -5.460 -5.619 1.00 74.21 O ATOM 25 CB SER A 2 1.253 -5.407 -3.135 1.00 11.14 C ATOM 26 OG SER A 2 1.637 -6.767 -3.025 1.00 14.43 O ATOM 0 H SER A 2 1.873 -2.511 -3.600 1.00 71.21 H new ATOM 0 HA SER A 2 3.333 -4.922 -2.894 1.00 11.31 H new ATOM 0 HB2 SER A 2 0.764 -5.088 -2.214 1.00 11.14 H new ATOM 0 HB3 SER A 2 0.524 -5.295 -3.938 1.00 11.14 H new ATOM 0 HG SER A 2 0.846 -7.317 -2.847 1.00 14.43 H new ATOM 32 N CYS A 3 3.291 -3.364 -5.379 1.00 2.32 N ATOM 33 CA CYS A 3 3.621 -3.207 -6.790 1.00 52.22 C ATOM 34 C CYS A 3 2.404 -3.487 -7.667 1.00 61.44 C ATOM 35 O CYS A 3 2.198 -4.614 -8.118 1.00 74.32 O ATOM 36 CB CYS A 3 4.768 -4.144 -7.175 1.00 14.41 C ATOM 37 SG CYS A 3 5.637 -3.666 -8.703 1.00 4.15 S ATOM 0 H CYS A 3 3.503 -2.549 -4.804 1.00 2.32 H new ATOM 0 HA CYS A 3 3.934 -2.176 -6.952 1.00 52.22 H new ATOM 0 HB2 CYS A 3 5.487 -4.177 -6.356 1.00 14.41 H new ATOM 0 HB3 CYS A 3 4.374 -5.153 -7.294 1.00 14.41 H new ATOM 0 HG CYS A 3 4.812 -3.720 -9.706 1.00 4.15 H new ATOM 42 N ASP A 4 1.603 -2.455 -7.905 1.00 75.11 N ATOM 43 CA ASP A 4 0.407 -2.589 -8.729 1.00 70.32 C ATOM 44 C ASP A 4 0.774 -2.700 -10.206 1.00 3.23 C ATOM 45 O ASP A 4 1.071 -1.699 -10.859 1.00 54.12 O ATOM 46 CB ASP A 4 -0.525 -1.397 -8.511 1.00 15.22 C ATOM 47 CG ASP A 4 -1.044 -1.320 -7.088 1.00 62.11 C ATOM 48 OD1 ASP A 4 -0.323 -0.781 -6.222 1.00 52.10 O ATOM 49 OD2 ASP A 4 -2.170 -1.799 -6.841 1.00 13.40 O ATOM 0 H ASP A 4 1.760 -1.516 -7.539 1.00 75.11 H new ATOM 0 HA ASP A 4 -0.108 -3.502 -8.431 1.00 70.32 H new ATOM 0 HB2 ASP A 4 0.006 -0.476 -8.751 1.00 15.22 H new ATOM 0 HB3 ASP A 4 -1.368 -1.468 -9.199 1.00 15.22 H new ATOM 54 N HIS A 5 0.754 -3.923 -10.726 1.00 31.15 N ATOM 55 CA HIS A 5 1.085 -4.165 -12.125 1.00 45.43 C ATOM 56 C HIS A 5 -0.008 -3.627 -13.043 1.00 75.42 C ATOM 57 O HIS A 5 0.256 -3.249 -14.184 1.00 52.42 O ATOM 58 CB HIS A 5 1.286 -5.660 -12.373 1.00 5.10 C ATOM 59 CG HIS A 5 1.451 -6.011 -13.820 1.00 2.52 C ATOM 60 ND1 HIS A 5 0.886 -7.131 -14.392 1.00 5.03 N ATOM 61 CD2 HIS A 5 2.121 -5.380 -14.813 1.00 31.02 C ATOM 62 CE1 HIS A 5 1.203 -7.175 -15.673 1.00 62.54 C ATOM 63 NE2 HIS A 5 1.951 -6.124 -15.954 1.00 45.05 N ATOM 0 H HIS A 5 0.512 -4.762 -10.199 1.00 31.15 H new ATOM 0 HA HIS A 5 2.014 -3.640 -12.349 1.00 45.43 H new ATOM 0 HB2 HIS A 5 2.166 -5.996 -11.824 1.00 5.10 H new ATOM 0 HB3 HIS A 5 0.432 -6.205 -11.971 1.00 5.10 H new ATOM 0 HD2 HIS A 5 2.684 -4.463 -14.724 1.00 31.02 H new ATOM 0 HE1 HIS A 5 0.902 -7.941 -16.372 1.00 62.54 H new ATOM 0 HE2 HIS A 5 2.340 -5.901 -16.870 1.00 45.05 H new ATOM 71 N SER A 6 -1.237 -3.598 -12.537 1.00 73.33 N ATOM 72 CA SER A 6 -2.372 -3.112 -13.313 1.00 50.14 C ATOM 73 C SER A 6 -2.212 -1.630 -13.639 1.00 13.11 C ATOM 74 O SER A 6 -2.202 -1.237 -14.805 1.00 62.00 O ATOM 75 CB SER A 6 -3.676 -3.340 -12.547 1.00 13.41 C ATOM 76 OG SER A 6 -4.048 -4.707 -12.568 1.00 0.15 O ATOM 0 H SER A 6 -1.472 -3.905 -11.593 1.00 73.33 H new ATOM 0 HA SER A 6 -2.407 -3.670 -14.249 1.00 50.14 H new ATOM 0 HB2 SER A 6 -3.558 -3.008 -11.516 1.00 13.41 H new ATOM 0 HB3 SER A 6 -4.470 -2.737 -12.987 1.00 13.41 H new ATOM 0 HG SER A 6 -4.884 -4.826 -12.070 1.00 0.15 H new ATOM 82 N ALA A 7 -2.088 -0.812 -12.599 1.00 32.13 N ATOM 83 CA ALA A 7 -1.927 0.626 -12.773 1.00 1.04 C ATOM 84 C ALA A 7 -0.789 0.938 -13.739 1.00 13.01 C ATOM 85 O ALA A 7 -0.945 1.741 -14.659 1.00 54.13 O ATOM 86 CB ALA A 7 -1.679 1.296 -11.429 1.00 33.40 C ATOM 0 H ALA A 7 -2.096 -1.121 -11.627 1.00 32.13 H new ATOM 0 HA ALA A 7 -2.849 1.021 -13.199 1.00 1.04 H new ATOM 0 HB1 ALA A 7 -1.561 2.370 -11.574 1.00 33.40 H new ATOM 0 HB2 ALA A 7 -2.526 1.110 -10.768 1.00 33.40 H new ATOM 0 HB3 ALA A 7 -0.773 0.888 -10.981 1.00 33.40 H new ATOM 92 N CYS A 8 0.356 0.299 -13.524 1.00 34.13 N ATOM 93 CA CYS A 8 1.521 0.509 -14.375 1.00 33.34 C ATOM 94 C CYS A 8 1.239 0.055 -15.804 1.00 51.32 C ATOM 95 O CYS A 8 1.518 0.777 -16.761 1.00 72.44 O ATOM 96 CB CYS A 8 2.728 -0.247 -13.817 1.00 23.22 C ATOM 97 SG CYS A 8 3.231 0.283 -12.148 1.00 63.11 S ATOM 0 H CYS A 8 0.502 -0.369 -12.767 1.00 34.13 H new ATOM 0 HA CYS A 8 1.743 1.576 -14.389 1.00 33.34 H new ATOM 0 HB2 CYS A 8 2.497 -1.312 -13.794 1.00 23.22 H new ATOM 0 HB3 CYS A 8 3.570 -0.118 -14.497 1.00 23.22 H new ATOM 0 HG CYS A 8 4.465 -0.066 -11.935 1.00 63.11 H new ATOM 102 N ALA A 9 0.684 -1.145 -15.940 1.00 1.21 N ATOM 103 CA ALA A 9 0.362 -1.694 -17.251 1.00 43.33 C ATOM 104 C ALA A 9 -0.457 -0.705 -18.074 1.00 61.22 C ATOM 105 O ALA A 9 -0.149 -0.445 -19.237 1.00 41.04 O ATOM 106 CB ALA A 9 -0.388 -3.009 -17.103 1.00 64.22 C ATOM 0 H ALA A 9 0.448 -1.756 -15.158 1.00 1.21 H new ATOM 0 HA ALA A 9 1.297 -1.880 -17.779 1.00 43.33 H new ATOM 0 HB1 ALA A 9 -0.622 -3.408 -18.090 1.00 64.22 H new ATOM 0 HB2 ALA A 9 0.233 -3.723 -16.561 1.00 64.22 H new ATOM 0 HB3 ALA A 9 -1.313 -2.840 -16.551 1.00 64.22 H new ATOM 112 N VAL A 10 -1.503 -0.157 -17.463 1.00 63.42 N ATOM 113 CA VAL A 10 -2.366 0.803 -18.139 1.00 54.15 C ATOM 114 C VAL A 10 -1.642 2.124 -18.373 1.00 71.04 C ATOM 115 O VAL A 10 -1.664 2.668 -19.477 1.00 44.35 O ATOM 116 CB VAL A 10 -3.650 1.070 -17.331 1.00 1.21 C ATOM 117 CG1 VAL A 10 -4.526 2.091 -18.041 1.00 3.21 C ATOM 118 CG2 VAL A 10 -4.411 -0.226 -17.096 1.00 62.05 C ATOM 0 H VAL A 10 -1.773 -0.362 -16.501 1.00 63.42 H new ATOM 0 HA VAL A 10 -2.635 0.364 -19.100 1.00 54.15 H new ATOM 0 HB VAL A 10 -3.369 1.480 -16.361 1.00 1.21 H new ATOM 0 HG11 VAL A 10 -5.428 2.266 -17.455 1.00 3.21 H new ATOM 0 HG12 VAL A 10 -3.978 3.026 -18.152 1.00 3.21 H new ATOM 0 HG13 VAL A 10 -4.801 1.713 -19.026 1.00 3.21 H new ATOM 0 HG21 VAL A 10 -5.315 -0.018 -16.524 1.00 62.05 H new ATOM 0 HG22 VAL A 10 -4.682 -0.668 -18.055 1.00 62.05 H new ATOM 0 HG23 VAL A 10 -3.782 -0.922 -16.541 1.00 62.05 H new ATOM 128 N ARG A 11 -1.001 2.634 -17.327 1.00 42.22 N ATOM 129 CA ARG A 11 -0.270 3.892 -17.418 1.00 42.43 C ATOM 130 C ARG A 11 0.824 3.810 -18.479 1.00 52.12 C ATOM 131 O ARG A 11 1.281 4.830 -18.995 1.00 40.34 O ATOM 132 CB ARG A 11 0.345 4.249 -16.064 1.00 13.04 C ATOM 133 CG ARG A 11 0.996 5.622 -16.033 1.00 0.02 C ATOM 134 CD ARG A 11 1.382 6.024 -14.618 1.00 23.21 C ATOM 135 NE ARG A 11 2.690 5.497 -14.237 1.00 30.20 N ATOM 136 CZ ARG A 11 3.840 5.994 -14.679 1.00 12.34 C ATOM 137 NH1 ARG A 11 3.843 7.026 -15.512 1.00 23.33 N ATOM 138 NH2 ARG A 11 4.989 5.460 -14.286 1.00 44.13 N ATOM 0 H ARG A 11 -0.973 2.195 -16.407 1.00 42.22 H new ATOM 0 HA ARG A 11 -0.975 4.672 -17.706 1.00 42.43 H new ATOM 0 HB2 ARG A 11 -0.431 4.207 -15.300 1.00 13.04 H new ATOM 0 HB3 ARG A 11 1.090 3.497 -15.803 1.00 13.04 H new ATOM 0 HG2 ARG A 11 1.883 5.620 -16.666 1.00 0.02 H new ATOM 0 HG3 ARG A 11 0.310 6.361 -16.448 1.00 0.02 H new ATOM 0 HD2 ARG A 11 1.392 7.111 -14.540 1.00 23.21 H new ATOM 0 HD3 ARG A 11 0.628 5.662 -13.920 1.00 23.21 H new ATOM 0 HE ARG A 11 2.722 4.704 -13.596 1.00 30.20 H new ATOM 0 HH11 ARG A 11 2.961 7.440 -15.815 1.00 23.33 H new ATOM 0 HH12 ARG A 11 4.727 7.406 -15.850 1.00 23.33 H new ATOM 0 HH21 ARG A 11 4.990 4.667 -13.644 1.00 44.13 H new ATOM 0 HH22 ARG A 11 5.872 5.842 -14.626 1.00 44.13 H new ATOM 152 N CYS A 12 1.239 2.589 -18.800 1.00 4.33 N ATOM 153 CA CYS A 12 2.280 2.373 -19.798 1.00 32.43 C ATOM 154 C CYS A 12 1.682 2.302 -21.200 1.00 40.20 C ATOM 155 O CYS A 12 2.136 2.990 -22.116 1.00 15.34 O ATOM 156 CB CYS A 12 3.047 1.085 -19.493 1.00 63.54 C ATOM 157 SG CYS A 12 4.258 1.242 -18.141 1.00 54.20 S ATOM 0 H CYS A 12 0.870 1.734 -18.383 1.00 4.33 H new ATOM 0 HA CYS A 12 2.969 3.217 -19.758 1.00 32.43 H new ATOM 0 HB2 CYS A 12 2.333 0.302 -19.238 1.00 63.54 H new ATOM 0 HB3 CYS A 12 3.566 0.762 -20.395 1.00 63.54 H new ATOM 162 N LEU A 13 0.662 1.467 -21.361 1.00 31.32 N ATOM 163 CA LEU A 13 0.001 1.306 -22.651 1.00 73.22 C ATOM 164 C LEU A 13 -0.642 2.614 -23.101 1.00 2.23 C ATOM 165 O LEU A 13 -0.825 2.849 -24.295 1.00 3.23 O ATOM 166 CB LEU A 13 -1.059 0.206 -22.570 1.00 21.41 C ATOM 167 CG LEU A 13 -2.487 0.669 -22.282 1.00 53.33 C ATOM 168 CD1 LEU A 13 -3.216 0.988 -23.578 1.00 73.45 C ATOM 169 CD2 LEU A 13 -3.242 -0.388 -21.490 1.00 1.04 C ATOM 0 H LEU A 13 0.274 0.891 -20.614 1.00 31.32 H new ATOM 0 HA LEU A 13 0.756 1.022 -23.384 1.00 73.22 H new ATOM 0 HB2 LEU A 13 -1.059 -0.341 -23.513 1.00 21.41 H new ATOM 0 HB3 LEU A 13 -0.763 -0.499 -21.793 1.00 21.41 H new ATOM 0 HG LEU A 13 -2.439 1.578 -21.682 1.00 53.33 H new ATOM 0 HD11 LEU A 13 -4.231 1.316 -23.353 1.00 73.45 H new ATOM 0 HD12 LEU A 13 -2.687 1.781 -24.107 1.00 73.45 H new ATOM 0 HD13 LEU A 13 -3.253 0.096 -24.204 1.00 73.45 H new ATOM 0 HD21 LEU A 13 -4.256 -0.041 -21.294 1.00 1.04 H new ATOM 0 HD22 LEU A 13 -3.280 -1.314 -22.063 1.00 1.04 H new ATOM 0 HD23 LEU A 13 -2.731 -0.568 -20.544 1.00 1.04 H new ATOM 181 N ALA A 14 -0.980 3.463 -22.136 1.00 12.31 N ATOM 182 CA ALA A 14 -1.598 4.750 -22.433 1.00 30.35 C ATOM 183 C ALA A 14 -0.551 5.782 -22.837 1.00 25.43 C ATOM 184 O ALA A 14 -0.859 6.757 -23.521 1.00 35.04 O ATOM 185 CB ALA A 14 -2.392 5.243 -21.232 1.00 51.21 C ATOM 0 H ALA A 14 -0.836 3.283 -21.142 1.00 12.31 H new ATOM 0 HA ALA A 14 -2.278 4.613 -23.274 1.00 30.35 H new ATOM 0 HB1 ALA A 14 -2.848 6.205 -21.467 1.00 51.21 H new ATOM 0 HB2 ALA A 14 -3.172 4.521 -20.990 1.00 51.21 H new ATOM 0 HB3 ALA A 14 -1.725 5.357 -20.377 1.00 51.21 H new ATOM 191 N GLN A 15 0.688 5.560 -22.409 1.00 20.33 N ATOM 192 CA GLN A 15 1.780 6.472 -22.726 1.00 3.23 C ATOM 193 C GLN A 15 2.520 6.021 -23.981 1.00 32.22 C ATOM 194 O GLN A 15 3.646 6.448 -24.237 1.00 33.10 O ATOM 195 CB GLN A 15 2.755 6.563 -21.550 1.00 73.20 C ATOM 196 CG GLN A 15 2.698 7.892 -20.814 1.00 62.30 C ATOM 197 CD GLN A 15 3.876 8.093 -19.881 1.00 60.40 C ATOM 198 OE1 GLN A 15 4.946 8.535 -20.300 1.00 22.22 O ATOM 199 NE2 GLN A 15 3.685 7.768 -18.608 1.00 10.14 N ATOM 0 H GLN A 15 0.960 4.757 -21.842 1.00 20.33 H new ATOM 0 HA GLN A 15 1.353 7.458 -22.912 1.00 3.23 H new ATOM 0 HB2 GLN A 15 2.540 5.758 -20.847 1.00 73.20 H new ATOM 0 HB3 GLN A 15 3.769 6.403 -21.916 1.00 73.20 H new ATOM 0 HG2 GLN A 15 2.672 8.704 -21.540 1.00 62.30 H new ATOM 0 HG3 GLN A 15 1.772 7.946 -20.241 1.00 62.30 H new ATOM 0 HE21 GLN A 15 2.781 7.405 -18.304 1.00 10.14 H new ATOM 0 HE22 GLN A 15 4.442 7.881 -17.934 1.00 10.14 H new ATOM 208 N ARG A 16 1.880 5.155 -24.760 1.00 33.24 N ATOM 209 CA ARG A 16 2.478 4.644 -25.987 1.00 52.33 C ATOM 210 C ARG A 16 3.736 3.836 -25.684 1.00 11.01 C ATOM 211 O ARG A 16 4.799 4.088 -26.251 1.00 62.42 O ATOM 212 CB ARG A 16 2.816 5.798 -26.933 1.00 53.13 C ATOM 213 CG ARG A 16 1.675 6.784 -27.124 1.00 34.15 C ATOM 214 CD ARG A 16 2.073 7.927 -28.044 1.00 24.03 C ATOM 215 NE ARG A 16 1.131 9.040 -27.974 1.00 53.20 N ATOM 216 CZ ARG A 16 1.320 10.203 -28.588 1.00 75.35 C ATOM 217 NH1 ARG A 16 2.411 10.403 -29.315 1.00 35.21 N ATOM 218 NH2 ARG A 16 0.416 11.168 -28.477 1.00 73.34 N ATOM 0 H ARG A 16 0.947 4.793 -24.563 1.00 33.24 H new ATOM 0 HA ARG A 16 1.753 3.988 -26.469 1.00 52.33 H new ATOM 0 HB2 ARG A 16 3.685 6.331 -26.546 1.00 53.13 H new ATOM 0 HB3 ARG A 16 3.099 5.390 -27.903 1.00 53.13 H new ATOM 0 HG2 ARG A 16 0.811 6.266 -27.539 1.00 34.15 H new ATOM 0 HG3 ARG A 16 1.372 7.183 -26.156 1.00 34.15 H new ATOM 0 HD2 ARG A 16 3.069 8.278 -27.775 1.00 24.03 H new ATOM 0 HD3 ARG A 16 2.129 7.564 -29.070 1.00 24.03 H new ATOM 0 HE ARG A 16 0.281 8.918 -27.423 1.00 53.20 H new ATOM 0 HH11 ARG A 16 3.107 9.663 -29.404 1.00 35.21 H new ATOM 0 HH12 ARG A 16 2.554 11.297 -29.785 1.00 35.21 H new ATOM 0 HH21 ARG A 16 -0.425 11.017 -27.920 1.00 73.34 H new ATOM 0 HH22 ARG A 16 0.562 12.060 -28.949 1.00 73.34 H new ATOM 232 N ARG A 17 3.607 2.865 -24.786 1.00 11.14 N ATOM 233 CA ARG A 17 4.733 2.021 -24.406 1.00 5.35 C ATOM 234 C ARG A 17 4.341 0.547 -24.432 1.00 24.15 C ATOM 235 O ARG A 17 5.049 -0.305 -23.893 1.00 41.32 O ATOM 236 CB ARG A 17 5.236 2.402 -23.012 1.00 32.04 C ATOM 237 CG ARG A 17 5.441 3.896 -22.825 1.00 51.42 C ATOM 238 CD ARG A 17 6.499 4.436 -23.774 1.00 42.25 C ATOM 239 NE ARG A 17 7.516 5.216 -23.074 1.00 63.21 N ATOM 240 CZ ARG A 17 8.537 4.673 -22.420 1.00 43.12 C ATOM 241 NH1 ARG A 17 8.676 3.355 -22.378 1.00 4.32 N ATOM 242 NH2 ARG A 17 9.422 5.449 -21.807 1.00 41.23 N ATOM 0 H ARG A 17 2.734 2.643 -24.308 1.00 11.14 H new ATOM 0 HA ARG A 17 5.533 2.179 -25.129 1.00 5.35 H new ATOM 0 HB2 ARG A 17 4.523 2.046 -22.268 1.00 32.04 H new ATOM 0 HB3 ARG A 17 6.178 1.888 -22.822 1.00 32.04 H new ATOM 0 HG2 ARG A 17 4.499 4.418 -22.994 1.00 51.42 H new ATOM 0 HG3 ARG A 17 5.737 4.098 -21.796 1.00 51.42 H new ATOM 0 HD2 ARG A 17 6.975 3.606 -24.296 1.00 42.25 H new ATOM 0 HD3 ARG A 17 6.023 5.058 -24.532 1.00 42.25 H new ATOM 0 HE ARG A 17 7.438 6.233 -23.088 1.00 63.21 H new ATOM 0 HH11 ARG A 17 7.998 2.755 -22.849 1.00 4.32 H new ATOM 0 HH12 ARG A 17 9.461 2.941 -21.875 1.00 4.32 H new ATOM 0 HH21 ARG A 17 9.319 6.463 -21.838 1.00 41.23 H new ATOM 0 HH22 ARG A 17 10.206 5.031 -21.305 1.00 41.23 H new ATOM 256 N LYS A 18 3.209 0.252 -25.061 1.00 13.34 N ATOM 257 CA LYS A 18 2.721 -1.119 -25.158 1.00 45.53 C ATOM 258 C LYS A 18 2.675 -1.779 -23.784 1.00 50.30 C ATOM 259 O LYS A 18 2.833 -2.993 -23.662 1.00 42.42 O ATOM 260 CB LYS A 18 3.614 -1.933 -26.097 1.00 61.23 C ATOM 261 CG LYS A 18 3.893 -1.243 -27.421 1.00 64.54 C ATOM 262 CD LYS A 18 4.340 -2.235 -28.483 1.00 55.32 C ATOM 263 CE LYS A 18 5.257 -1.581 -29.505 1.00 70.23 C ATOM 264 NZ LYS A 18 5.470 -2.451 -30.695 1.00 41.23 N ATOM 0 H LYS A 18 2.611 0.945 -25.512 1.00 13.34 H new ATOM 0 HA LYS A 18 1.709 -1.091 -25.561 1.00 45.53 H new ATOM 0 HB2 LYS A 18 4.561 -2.138 -25.597 1.00 61.23 H new ATOM 0 HB3 LYS A 18 3.141 -2.896 -26.291 1.00 61.23 H new ATOM 0 HG2 LYS A 18 2.995 -0.726 -27.759 1.00 64.54 H new ATOM 0 HG3 LYS A 18 4.664 -0.485 -27.282 1.00 64.54 H new ATOM 0 HD2 LYS A 18 4.858 -3.069 -28.009 1.00 55.32 H new ATOM 0 HD3 LYS A 18 3.466 -2.648 -28.988 1.00 55.32 H new ATOM 0 HE2 LYS A 18 4.828 -0.630 -29.822 1.00 70.23 H new ATOM 0 HE3 LYS A 18 6.218 -1.358 -29.041 1.00 70.23 H new ATOM 0 HZ1 LYS A 18 6.100 -1.970 -31.368 1.00 41.23 H new ATOM 0 HZ2 LYS A 18 5.903 -3.348 -30.396 1.00 41.23 H new ATOM 0 HZ3 LYS A 18 4.556 -2.643 -31.153 1.00 41.23 H new ATOM 278 N GLY A 19 2.455 -0.971 -22.751 1.00 44.41 N ATOM 279 CA GLY A 19 2.391 -1.495 -21.400 1.00 34.14 C ATOM 280 C GLY A 19 3.763 -1.685 -20.785 1.00 1.42 C ATOM 281 O GLY A 19 4.780 -1.441 -21.432 1.00 42.45 O ATOM 0 H GLY A 19 2.320 0.037 -22.826 1.00 44.41 H new ATOM 0 HA2 GLY A 19 1.808 -0.816 -20.778 1.00 34.14 H new ATOM 0 HA3 GLY A 19 1.865 -2.450 -21.409 1.00 34.14 H new ATOM 285 N GLY A 20 3.793 -2.120 -19.529 1.00 34.02 N ATOM 286 CA GLY A 20 5.056 -2.333 -18.847 1.00 12.22 C ATOM 287 C GLY A 20 4.999 -3.490 -17.869 1.00 43.03 C ATOM 288 O GLY A 20 4.235 -4.436 -18.059 1.00 60.41 O ATOM 0 H GLY A 20 2.965 -2.329 -18.972 1.00 34.02 H new ATOM 0 HA2 GLY A 20 5.836 -2.523 -19.584 1.00 12.22 H new ATOM 0 HA3 GLY A 20 5.335 -1.424 -18.314 1.00 12.22 H new ATOM 292 N LYS A 21 5.812 -3.417 -16.820 1.00 55.54 N ATOM 293 CA LYS A 21 5.852 -4.466 -15.809 1.00 3.33 C ATOM 294 C LYS A 21 6.455 -3.944 -14.508 1.00 73.20 C ATOM 295 O LYS A 21 7.128 -2.914 -14.493 1.00 44.53 O ATOM 296 CB LYS A 21 6.663 -5.660 -16.316 1.00 22.42 C ATOM 297 CG LYS A 21 8.028 -5.281 -16.863 1.00 3.21 C ATOM 298 CD LYS A 21 8.125 -5.549 -18.355 1.00 61.04 C ATOM 299 CE LYS A 21 8.066 -7.038 -18.659 1.00 74.21 C ATOM 300 NZ LYS A 21 6.901 -7.382 -19.521 1.00 63.34 N ATOM 0 H LYS A 21 6.452 -2.642 -16.648 1.00 55.54 H new ATOM 0 HA LYS A 21 4.829 -4.787 -15.612 1.00 3.33 H new ATOM 0 HB2 LYS A 21 6.793 -6.372 -15.501 1.00 22.42 H new ATOM 0 HB3 LYS A 21 6.097 -6.168 -17.097 1.00 22.42 H new ATOM 0 HG2 LYS A 21 8.218 -4.225 -16.669 1.00 3.21 H new ATOM 0 HG3 LYS A 21 8.800 -5.846 -16.340 1.00 3.21 H new ATOM 0 HD2 LYS A 21 7.312 -5.039 -18.871 1.00 61.04 H new ATOM 0 HD3 LYS A 21 9.057 -5.135 -18.740 1.00 61.04 H new ATOM 0 HE2 LYS A 21 8.987 -7.344 -19.154 1.00 74.21 H new ATOM 0 HE3 LYS A 21 8.005 -7.597 -17.725 1.00 74.21 H new ATOM 0 HZ1 LYS A 21 6.837 -8.415 -19.622 1.00 63.34 H new ATOM 0 HZ2 LYS A 21 6.028 -7.022 -19.085 1.00 63.34 H new ATOM 0 HZ3 LYS A 21 7.023 -6.949 -20.459 1.00 63.34 H new ATOM 314 N CYS A 22 6.209 -4.663 -13.418 1.00 3.13 N ATOM 315 CA CYS A 22 6.728 -4.274 -12.112 1.00 1.11 C ATOM 316 C CYS A 22 8.171 -4.739 -11.940 1.00 4.54 C ATOM 317 O CYS A 22 8.513 -5.875 -12.268 1.00 3.12 O ATOM 318 CB CYS A 22 5.856 -4.858 -10.999 1.00 23.23 C ATOM 319 SG CYS A 22 5.603 -3.736 -9.586 1.00 54.04 S ATOM 0 H CYS A 22 5.653 -5.518 -13.413 1.00 3.13 H new ATOM 0 HA CYS A 22 6.705 -3.186 -12.049 1.00 1.11 H new ATOM 0 HB2 CYS A 22 4.885 -5.125 -11.415 1.00 23.23 H new ATOM 0 HB3 CYS A 22 6.313 -5.780 -10.640 1.00 23.23 H new ATOM 0 HG CYS A 22 6.344 -4.120 -8.589 1.00 54.04 H new ATOM 324 N LYS A 23 9.015 -3.852 -11.422 1.00 53.32 N ATOM 325 CA LYS A 23 10.421 -4.169 -11.204 1.00 30.22 C ATOM 326 C LYS A 23 10.770 -4.102 -9.720 1.00 70.15 C ATOM 327 O LYS A 23 11.238 -3.076 -9.229 1.00 53.34 O ATOM 328 CB LYS A 23 11.311 -3.206 -11.992 1.00 50.32 C ATOM 329 CG LYS A 23 12.792 -3.365 -11.695 1.00 0.50 C ATOM 330 CD LYS A 23 13.648 -2.883 -12.854 1.00 62.34 C ATOM 331 CE LYS A 23 15.124 -3.160 -12.610 1.00 53.11 C ATOM 332 NZ LYS A 23 15.988 -2.489 -13.620 1.00 4.12 N ATOM 0 H LYS A 23 8.749 -2.907 -11.145 1.00 53.32 H new ATOM 0 HA LYS A 23 10.597 -5.186 -11.555 1.00 30.22 H new ATOM 0 HB2 LYS A 23 11.144 -3.360 -13.058 1.00 50.32 H new ATOM 0 HB3 LYS A 23 11.012 -2.182 -11.768 1.00 50.32 H new ATOM 0 HG2 LYS A 23 13.046 -2.804 -10.796 1.00 0.50 H new ATOM 0 HG3 LYS A 23 13.012 -4.413 -11.490 1.00 0.50 H new ATOM 0 HD2 LYS A 23 13.331 -3.377 -13.772 1.00 62.34 H new ATOM 0 HD3 LYS A 23 13.497 -1.813 -12.999 1.00 62.34 H new ATOM 0 HE2 LYS A 23 15.398 -2.817 -11.612 1.00 53.11 H new ATOM 0 HE3 LYS A 23 15.301 -4.235 -12.637 1.00 53.11 H new ATOM 0 HZ1 LYS A 23 16.986 -2.702 -13.419 1.00 4.12 H new ATOM 0 HZ2 LYS A 23 15.744 -2.835 -14.570 1.00 4.12 H new ATOM 0 HZ3 LYS A 23 15.838 -1.461 -13.577 1.00 4.12 H new ATOM 346 N ASN A 24 10.540 -5.203 -9.013 1.00 25.43 N ATOM 347 CA ASN A 24 10.832 -5.269 -7.585 1.00 71.12 C ATOM 348 C ASN A 24 10.186 -4.102 -6.844 1.00 64.20 C ATOM 349 O ASN A 24 10.782 -3.525 -5.935 1.00 53.24 O ATOM 350 CB ASN A 24 12.344 -5.263 -7.351 1.00 51.34 C ATOM 351 CG ASN A 24 12.761 -6.203 -6.237 1.00 34.10 C ATOM 352 OD1 ASN A 24 13.714 -6.969 -6.380 1.00 1.43 O ATOM 353 ND2 ASN A 24 12.045 -6.149 -5.119 1.00 63.54 N ATOM 0 H ASN A 24 10.153 -6.061 -9.405 1.00 25.43 H new ATOM 0 HA ASN A 24 10.416 -6.198 -7.197 1.00 71.12 H new ATOM 0 HB2 ASN A 24 12.852 -5.548 -8.272 1.00 51.34 H new ATOM 0 HB3 ASN A 24 12.667 -4.251 -7.108 1.00 51.34 H new ATOM 0 HD21 ASN A 24 12.277 -6.758 -4.335 1.00 63.54 H new ATOM 0 HD22 ASN A 24 11.263 -5.498 -5.045 1.00 63.54 H new ATOM 360 N GLY A 25 8.963 -3.761 -7.239 1.00 4.01 N ATOM 361 CA GLY A 25 8.257 -2.665 -6.602 1.00 32.34 C ATOM 362 C GLY A 25 8.131 -1.454 -7.504 1.00 1.33 C ATOM 363 O GLY A 25 7.198 -0.662 -7.365 1.00 63.21 O ATOM 0 H GLY A 25 8.449 -4.224 -7.988 1.00 4.01 H new ATOM 0 HA2 GLY A 25 7.262 -3.000 -6.308 1.00 32.34 H new ATOM 0 HA3 GLY A 25 8.781 -2.381 -5.689 1.00 32.34 H new ATOM 367 N ASP A 26 9.073 -1.307 -8.429 1.00 72.01 N ATOM 368 CA ASP A 26 9.064 -0.182 -9.357 1.00 71.45 C ATOM 369 C ASP A 26 8.139 -0.460 -10.539 1.00 23.14 C ATOM 370 O ASP A 26 7.523 -1.523 -10.622 1.00 11.21 O ATOM 371 CB ASP A 26 10.480 0.104 -9.859 1.00 23.21 C ATOM 372 CG ASP A 26 11.307 0.875 -8.849 1.00 50.42 C ATOM 373 OD1 ASP A 26 10.818 1.910 -8.350 1.00 5.31 O ATOM 374 OD2 ASP A 26 12.443 0.445 -8.559 1.00 30.22 O ATOM 0 H ASP A 26 9.852 -1.953 -8.556 1.00 72.01 H new ATOM 0 HA ASP A 26 8.692 0.693 -8.825 1.00 71.45 H new ATOM 0 HB2 ASP A 26 10.978 -0.838 -10.089 1.00 23.21 H new ATOM 0 HB3 ASP A 26 10.425 0.671 -10.788 1.00 23.21 H new ATOM 379 N CYS A 27 8.046 0.503 -11.450 1.00 23.32 N ATOM 380 CA CYS A 27 7.196 0.364 -12.626 1.00 21.22 C ATOM 381 C CYS A 27 7.957 0.738 -13.894 1.00 60.15 C ATOM 382 O CYS A 27 8.210 1.914 -14.156 1.00 1.13 O ATOM 383 CB CYS A 27 5.951 1.242 -12.487 1.00 72.32 C ATOM 384 SG CYS A 27 4.499 0.372 -11.814 1.00 72.40 S ATOM 0 H CYS A 27 8.549 1.389 -11.396 1.00 23.32 H new ATOM 0 HA CYS A 27 6.890 -0.679 -12.702 1.00 21.22 H new ATOM 0 HB2 CYS A 27 6.186 2.088 -11.841 1.00 72.32 H new ATOM 0 HB3 CYS A 27 5.696 1.650 -13.465 1.00 72.32 H new ATOM 0 HG CYS A 27 3.413 0.924 -12.268 1.00 72.40 H new ATOM 389 N VAL A 28 8.319 -0.271 -14.680 1.00 62.31 N ATOM 390 CA VAL A 28 9.050 -0.049 -15.922 1.00 72.31 C ATOM 391 C VAL A 28 8.131 -0.183 -17.131 1.00 42.35 C ATOM 392 O VAL A 28 7.323 -1.109 -17.212 1.00 43.52 O ATOM 393 CB VAL A 28 10.221 -1.039 -16.069 1.00 51.11 C ATOM 394 CG1 VAL A 28 11.056 -0.700 -17.294 1.00 43.21 C ATOM 395 CG2 VAL A 28 11.078 -1.040 -14.812 1.00 41.34 C ATOM 0 H VAL A 28 8.118 -1.250 -14.479 1.00 62.31 H new ATOM 0 HA VAL A 28 9.445 0.966 -15.880 1.00 72.31 H new ATOM 0 HB VAL A 28 9.813 -2.041 -16.204 1.00 51.11 H new ATOM 0 HG11 VAL A 28 11.878 -1.410 -17.382 1.00 43.21 H new ATOM 0 HG12 VAL A 28 10.432 -0.755 -18.186 1.00 43.21 H new ATOM 0 HG13 VAL A 28 11.457 0.309 -17.193 1.00 43.21 H new ATOM 0 HG21 VAL A 28 11.901 -1.745 -14.933 1.00 41.34 H new ATOM 0 HG22 VAL A 28 11.479 -0.040 -14.644 1.00 41.34 H new ATOM 0 HG23 VAL A 28 10.470 -1.336 -13.957 1.00 41.34 H new ATOM 405 N CYS A 29 8.260 0.748 -18.071 1.00 63.12 N ATOM 406 CA CYS A 29 7.442 0.736 -19.278 1.00 23.42 C ATOM 407 C CYS A 29 8.261 0.288 -20.485 1.00 71.14 C ATOM 408 O CYS A 29 9.277 0.898 -20.820 1.00 74.43 O ATOM 409 CB CYS A 29 6.853 2.124 -19.534 1.00 0.11 C ATOM 410 SG CYS A 29 5.449 2.547 -18.453 1.00 20.21 S ATOM 0 H CYS A 29 8.924 1.521 -18.020 1.00 63.12 H new ATOM 0 HA CYS A 29 6.629 0.026 -19.129 1.00 23.42 H new ATOM 0 HB2 CYS A 29 7.637 2.870 -19.402 1.00 0.11 H new ATOM 0 HB3 CYS A 29 6.529 2.183 -20.573 1.00 0.11 H new ATOM 415 N ARG A 30 7.811 -0.781 -21.135 1.00 1.13 N ATOM 416 CA ARG A 30 8.502 -1.311 -22.304 1.00 73.11 C ATOM 417 C ARG A 30 7.518 -1.585 -23.438 1.00 45.14 C ATOM 418 O ARG A 30 7.895 -1.592 -24.611 1.00 14.13 O ATOM 419 CB ARG A 30 9.250 -2.595 -21.942 1.00 71.42 C ATOM 420 CG ARG A 30 8.343 -3.707 -21.440 1.00 65.41 C ATOM 421 CD ARG A 30 8.154 -4.789 -22.492 1.00 33.10 C ATOM 422 NE ARG A 30 6.773 -5.263 -22.546 1.00 65.44 N ATOM 423 CZ ARG A 30 6.271 -5.947 -23.569 1.00 22.14 C ATOM 424 NH1 ARG A 30 7.032 -6.235 -24.616 1.00 30.35 N ATOM 425 NH2 ARG A 30 5.005 -6.345 -23.545 1.00 4.55 N ATOM 0 H ARG A 30 6.971 -1.297 -20.872 1.00 1.13 H new ATOM 0 HA ARG A 30 9.220 -0.563 -22.641 1.00 73.11 H new ATOM 0 HB2 ARG A 30 9.793 -2.948 -22.818 1.00 71.42 H new ATOM 0 HB3 ARG A 30 9.992 -2.370 -21.176 1.00 71.42 H new ATOM 0 HG2 ARG A 30 8.769 -4.146 -20.538 1.00 65.41 H new ATOM 0 HG3 ARG A 30 7.373 -3.291 -21.166 1.00 65.41 H new ATOM 0 HD2 ARG A 30 8.442 -4.400 -23.468 1.00 33.10 H new ATOM 0 HD3 ARG A 30 8.817 -5.627 -22.274 1.00 33.10 H new ATOM 0 HE ARG A 30 6.161 -5.058 -21.756 1.00 65.44 H new ATOM 0 HH11 ARG A 30 8.006 -5.931 -24.638 1.00 30.35 H new ATOM 0 HH12 ARG A 30 6.644 -6.760 -25.400 1.00 30.35 H new ATOM 0 HH21 ARG A 30 4.417 -6.126 -22.741 1.00 4.55 H new ATOM 0 HH22 ARG A 30 4.620 -6.870 -24.330 1.00 4.55 H new TER 439 ARG A 30