USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 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 3 CYS SG : rot -58:sc= -23.5! USER MOD Set 1.2: A 22 CYS SG : rot -112:sc= -19! USER MOD Single : A 1 PHE N :NH3+ 178:sc= 0.388 (180deg=0.303) USER MOD Single : A 2 SER OG : rot 57:sc= 0.343 USER MOD Single : A 5 HIS : no HD1:sc= -0.645 X(o=-0.65,f=-0.42) 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+ -167:sc= -0.0263 (180deg=-0.251) USER MOD Single : A 21 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0267) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.650 -0.932 0.298 1.00 25.30 N ATOM 2 CA PHE A 1 1.182 -0.617 -1.023 1.00 20.41 C ATOM 3 C PHE A 1 1.807 -1.852 -1.666 1.00 54.03 C ATOM 4 O PHE A 1 2.233 -2.777 -0.975 1.00 40.00 O ATOM 5 CB PHE A 1 2.221 0.501 -0.924 1.00 43.33 C ATOM 6 CG PHE A 1 1.627 1.847 -0.624 1.00 15.32 C ATOM 7 CD1 PHE A 1 1.054 2.106 0.611 1.00 53.31 C ATOM 8 CD2 PHE A 1 1.640 2.854 -1.576 1.00 72.53 C ATOM 9 CE1 PHE A 1 0.506 3.344 0.891 1.00 53.01 C ATOM 10 CE2 PHE A 1 1.094 4.093 -1.302 1.00 11.21 C ATOM 11 CZ PHE A 1 0.525 4.338 -0.067 1.00 40.43 C ATOM 0 H1 PHE A 1 0.260 -0.070 0.730 1.00 25.30 H new ATOM 0 H2 PHE A 1 -0.102 -1.645 0.208 1.00 25.30 H new ATOM 0 H3 PHE A 1 1.412 -1.306 0.899 1.00 25.30 H new ATOM 0 HA PHE A 1 0.356 -0.281 -1.650 1.00 20.41 H new ATOM 0 HB2 PHE A 1 2.941 0.249 -0.145 1.00 43.33 H new ATOM 0 HB3 PHE A 1 2.773 0.557 -1.862 1.00 43.33 H new ATOM 0 HD1 PHE A 1 1.035 1.332 1.364 1.00 53.31 H new ATOM 0 HD2 PHE A 1 2.082 2.668 -2.544 1.00 72.53 H new ATOM 0 HE1 PHE A 1 0.064 3.533 1.858 1.00 53.01 H new ATOM 0 HE2 PHE A 1 1.112 4.869 -2.052 1.00 11.21 H new ATOM 0 HZ PHE A 1 0.096 5.305 0.149 1.00 40.43 H new ATOM 21 N SER A 2 1.856 -1.859 -2.995 1.00 3.45 N ATOM 22 CA SER A 2 2.424 -2.981 -3.733 1.00 3.34 C ATOM 23 C SER A 2 2.426 -2.699 -5.232 1.00 62.41 C ATOM 24 O SER A 2 1.404 -2.324 -5.807 1.00 33.23 O ATOM 25 CB SER A 2 1.637 -4.260 -3.443 1.00 53.12 C ATOM 26 OG SER A 2 2.370 -5.130 -2.599 1.00 62.52 O ATOM 0 H SER A 2 1.509 -1.100 -3.582 1.00 3.45 H new ATOM 0 HA SER A 2 3.455 -3.116 -3.405 1.00 3.34 H new ATOM 0 HB2 SER A 2 0.687 -4.007 -2.972 1.00 53.12 H new ATOM 0 HB3 SER A 2 1.404 -4.767 -4.379 1.00 53.12 H new ATOM 0 HG SER A 2 2.603 -4.662 -1.770 1.00 62.52 H new ATOM 32 N CYS A 3 3.582 -2.883 -5.861 1.00 24.23 N ATOM 33 CA CYS A 3 3.720 -2.650 -7.293 1.00 42.51 C ATOM 34 C CYS A 3 2.818 -3.589 -8.087 1.00 35.50 C ATOM 35 O CYS A 3 3.180 -4.735 -8.356 1.00 41.23 O ATOM 36 CB CYS A 3 5.176 -2.838 -7.724 1.00 61.00 C ATOM 37 SG CYS A 3 5.468 -2.557 -9.500 1.00 61.21 S ATOM 0 H CYS A 3 4.438 -3.193 -5.400 1.00 24.23 H new ATOM 0 HA CYS A 3 3.417 -1.623 -7.499 1.00 42.51 H new ATOM 0 HB2 CYS A 3 5.804 -2.156 -7.151 1.00 61.00 H new ATOM 0 HB3 CYS A 3 5.491 -3.850 -7.471 1.00 61.00 H new ATOM 0 HG CYS A 3 4.728 -3.369 -10.195 1.00 61.21 H new ATOM 42 N ASP A 4 1.641 -3.097 -8.458 1.00 40.05 N ATOM 43 CA ASP A 4 0.686 -3.892 -9.223 1.00 4.43 C ATOM 44 C ASP A 4 0.975 -3.798 -10.718 1.00 22.13 C ATOM 45 O ASP A 4 1.047 -2.705 -11.280 1.00 12.44 O ATOM 46 CB ASP A 4 -0.742 -3.426 -8.936 1.00 50.35 C ATOM 47 CG ASP A 4 -1.549 -4.464 -8.182 1.00 12.43 C ATOM 48 OD1 ASP A 4 -1.829 -5.534 -8.761 1.00 43.33 O ATOM 49 OD2 ASP A 4 -1.902 -4.205 -7.012 1.00 32.53 O ATOM 0 H ASP A 4 1.325 -2.152 -8.242 1.00 40.05 H new ATOM 0 HA ASP A 4 0.789 -4.933 -8.917 1.00 4.43 H new ATOM 0 HB2 ASP A 4 -0.710 -2.503 -8.357 1.00 50.35 H new ATOM 0 HB3 ASP A 4 -1.242 -3.195 -9.877 1.00 50.35 H new ATOM 54 N HIS A 5 1.142 -4.952 -11.356 1.00 55.15 N ATOM 55 CA HIS A 5 1.423 -5.000 -12.787 1.00 23.22 C ATOM 56 C HIS A 5 0.334 -4.284 -13.580 1.00 2.14 C ATOM 57 O HIS A 5 0.589 -3.747 -14.658 1.00 31.14 O ATOM 58 CB HIS A 5 1.542 -6.451 -13.256 1.00 53.50 C ATOM 59 CG HIS A 5 2.923 -7.014 -13.118 1.00 55.10 C ATOM 60 ND1 HIS A 5 3.620 -7.564 -14.173 1.00 11.30 N ATOM 61 CD2 HIS A 5 3.736 -7.109 -12.041 1.00 23.14 C ATOM 62 CE1 HIS A 5 4.802 -7.974 -13.750 1.00 62.20 C ATOM 63 NE2 HIS A 5 4.898 -7.709 -12.460 1.00 21.55 N ATOM 0 H HIS A 5 1.088 -5.866 -10.906 1.00 55.15 H new ATOM 0 HA HIS A 5 2.370 -4.490 -12.963 1.00 23.22 H new ATOM 0 HB2 HIS A 5 0.849 -7.067 -12.684 1.00 53.50 H new ATOM 0 HB3 HIS A 5 1.236 -6.513 -14.300 1.00 53.50 H new ATOM 0 HD2 HIS A 5 3.513 -6.775 -11.038 1.00 23.14 H new ATOM 0 HE1 HIS A 5 5.561 -8.446 -14.356 1.00 62.20 H new ATOM 0 HE2 HIS A 5 5.704 -7.916 -11.871 1.00 21.55 H new ATOM 71 N SER A 6 -0.880 -4.281 -13.038 1.00 42.44 N ATOM 72 CA SER A 6 -2.009 -3.634 -13.698 1.00 23.35 C ATOM 73 C SER A 6 -1.786 -2.129 -13.804 1.00 52.24 C ATOM 74 O SER A 6 -1.810 -1.563 -14.897 1.00 3.11 O ATOM 75 CB SER A 6 -3.303 -3.917 -12.933 1.00 11.05 C ATOM 76 OG SER A 6 -3.735 -5.251 -13.136 1.00 23.32 O ATOM 0 H SER A 6 -1.107 -4.719 -12.145 1.00 42.44 H new ATOM 0 HA SER A 6 -2.093 -4.043 -14.705 1.00 23.35 H new ATOM 0 HB2 SER A 6 -3.146 -3.740 -11.869 1.00 11.05 H new ATOM 0 HB3 SER A 6 -4.080 -3.226 -13.259 1.00 11.05 H new ATOM 0 HG SER A 6 -4.563 -5.407 -12.635 1.00 23.32 H new ATOM 82 N ALA A 7 -1.570 -1.486 -12.661 1.00 73.32 N ATOM 83 CA ALA A 7 -1.341 -0.047 -12.625 1.00 75.21 C ATOM 84 C ALA A 7 -0.239 0.358 -13.598 1.00 31.13 C ATOM 85 O ALA A 7 -0.425 1.249 -14.427 1.00 12.22 O ATOM 86 CB ALA A 7 -0.991 0.396 -11.212 1.00 42.15 C ATOM 0 H ALA A 7 -1.549 -1.939 -11.748 1.00 73.32 H new ATOM 0 HA ALA A 7 -2.261 0.451 -12.932 1.00 75.21 H new ATOM 0 HB1 ALA A 7 -0.822 1.473 -11.200 1.00 42.15 H new ATOM 0 HB2 ALA A 7 -1.813 0.149 -10.539 1.00 42.15 H new ATOM 0 HB3 ALA A 7 -0.087 -0.117 -10.883 1.00 42.15 H new ATOM 92 N CYS A 8 0.910 -0.301 -13.491 1.00 34.33 N ATOM 93 CA CYS A 8 2.043 -0.009 -14.360 1.00 22.42 C ATOM 94 C CYS A 8 1.693 -0.282 -15.820 1.00 5.11 C ATOM 95 O CYS A 8 1.983 0.528 -16.700 1.00 11.32 O ATOM 96 CB CYS A 8 3.256 -0.847 -13.950 1.00 1.05 C ATOM 97 SG CYS A 8 4.852 -0.162 -14.498 1.00 5.11 S ATOM 0 H CYS A 8 1.081 -1.041 -12.810 1.00 34.33 H new ATOM 0 HA CYS A 8 2.287 1.048 -14.254 1.00 22.42 H new ATOM 0 HB2 CYS A 8 3.268 -0.943 -12.864 1.00 1.05 H new ATOM 0 HB3 CYS A 8 3.145 -1.852 -14.358 1.00 1.05 H new ATOM 102 N ALA A 9 1.069 -1.428 -16.069 1.00 30.30 N ATOM 103 CA ALA A 9 0.678 -1.807 -17.421 1.00 54.11 C ATOM 104 C ALA A 9 -0.111 -0.690 -18.097 1.00 65.34 C ATOM 105 O ALA A 9 0.174 -0.317 -19.236 1.00 20.43 O ATOM 106 CB ALA A 9 -0.139 -3.090 -17.394 1.00 70.52 C ATOM 0 H ALA A 9 0.823 -2.110 -15.352 1.00 30.30 H new ATOM 0 HA ALA A 9 1.585 -1.979 -18.001 1.00 54.11 H new ATOM 0 HB1 ALA A 9 -0.424 -3.361 -18.410 1.00 70.52 H new ATOM 0 HB2 ALA A 9 0.457 -3.892 -16.958 1.00 70.52 H new ATOM 0 HB3 ALA A 9 -1.036 -2.938 -16.794 1.00 70.52 H new ATOM 112 N VAL A 10 -1.103 -0.160 -17.390 1.00 32.41 N ATOM 113 CA VAL A 10 -1.933 0.914 -17.922 1.00 44.20 C ATOM 114 C VAL A 10 -1.143 2.214 -18.034 1.00 32.34 C ATOM 115 O VAL A 10 -1.169 2.880 -19.068 1.00 44.52 O ATOM 116 CB VAL A 10 -3.173 1.154 -17.042 1.00 14.14 C ATOM 117 CG1 VAL A 10 -4.018 2.286 -17.606 1.00 10.30 C ATOM 118 CG2 VAL A 10 -3.992 -0.122 -16.917 1.00 12.23 C ATOM 0 H VAL A 10 -1.352 -0.457 -16.446 1.00 32.41 H new ATOM 0 HA VAL A 10 -2.257 0.602 -18.915 1.00 44.20 H new ATOM 0 HB VAL A 10 -2.839 1.444 -16.046 1.00 14.14 H new ATOM 0 HG11 VAL A 10 -4.890 2.441 -16.970 1.00 10.30 H new ATOM 0 HG12 VAL A 10 -3.426 3.201 -17.639 1.00 10.30 H new ATOM 0 HG13 VAL A 10 -4.345 2.029 -18.614 1.00 10.30 H new ATOM 0 HG21 VAL A 10 -4.865 0.066 -16.292 1.00 12.23 H new ATOM 0 HG22 VAL A 10 -4.317 -0.444 -17.906 1.00 12.23 H new ATOM 0 HG23 VAL A 10 -3.382 -0.903 -16.463 1.00 12.23 H new ATOM 128 N ARG A 11 -0.442 2.568 -16.961 1.00 71.35 N ATOM 129 CA ARG A 11 0.355 3.788 -16.938 1.00 52.35 C ATOM 130 C ARG A 11 1.409 3.770 -18.041 1.00 42.03 C ATOM 131 O ARG A 11 1.907 4.817 -18.457 1.00 32.02 O ATOM 132 CB ARG A 11 1.029 3.957 -15.576 1.00 24.31 C ATOM 133 CG ARG A 11 1.511 5.373 -15.306 1.00 30.24 C ATOM 134 CD ARG A 11 1.659 5.636 -13.815 1.00 61.11 C ATOM 135 NE ARG A 11 0.571 6.459 -13.294 1.00 21.01 N ATOM 136 CZ ARG A 11 0.523 7.780 -13.422 1.00 11.32 C ATOM 137 NH1 ARG A 11 1.496 8.425 -14.051 1.00 20.42 N ATOM 138 NH2 ARG A 11 -0.501 8.460 -12.920 1.00 63.34 N ATOM 0 H ARG A 11 -0.410 2.027 -16.097 1.00 71.35 H new ATOM 0 HA ARG A 11 -0.313 4.632 -17.112 1.00 52.35 H new ATOM 0 HB2 ARG A 11 0.327 3.666 -14.794 1.00 24.31 H new ATOM 0 HB3 ARG A 11 1.877 3.275 -15.513 1.00 24.31 H new ATOM 0 HG2 ARG A 11 2.468 5.533 -15.802 1.00 30.24 H new ATOM 0 HG3 ARG A 11 0.807 6.086 -15.734 1.00 30.24 H new ATOM 0 HD2 ARG A 11 1.684 4.687 -13.280 1.00 61.11 H new ATOM 0 HD3 ARG A 11 2.611 6.132 -13.627 1.00 61.11 H new ATOM 0 HE ARG A 11 -0.194 5.994 -12.805 1.00 21.01 H new ATOM 0 HH11 ARG A 11 2.284 7.906 -14.438 1.00 20.42 H new ATOM 0 HH12 ARG A 11 1.456 9.440 -14.148 1.00 20.42 H new ATOM 0 HH21 ARG A 11 -1.252 7.968 -12.436 1.00 63.34 H new ATOM 0 HH22 ARG A 11 -0.537 9.475 -13.019 1.00 63.34 H new ATOM 152 N CYS A 12 1.746 2.573 -18.511 1.00 10.51 N ATOM 153 CA CYS A 12 2.742 2.417 -19.564 1.00 54.44 C ATOM 154 C CYS A 12 2.098 2.537 -20.943 1.00 22.11 C ATOM 155 O CYS A 12 2.561 3.299 -21.792 1.00 40.54 O ATOM 156 CB CYS A 12 3.445 1.065 -19.433 1.00 44.24 C ATOM 157 SG CYS A 12 4.705 1.007 -18.119 1.00 3.01 S ATOM 0 H CYS A 12 1.343 1.697 -18.179 1.00 10.51 H new ATOM 0 HA CYS A 12 3.478 3.214 -19.455 1.00 54.44 H new ATOM 0 HB2 CYS A 12 2.697 0.296 -19.239 1.00 44.24 H new ATOM 0 HB3 CYS A 12 3.916 0.819 -20.385 1.00 44.24 H new ATOM 162 N LEU A 13 1.029 1.779 -21.158 1.00 73.10 N ATOM 163 CA LEU A 13 0.320 1.799 -22.433 1.00 44.32 C ATOM 164 C LEU A 13 -0.262 3.182 -22.711 1.00 20.55 C ATOM 165 O LEU A 13 -0.468 3.559 -23.863 1.00 51.15 O ATOM 166 CB LEU A 13 -0.796 0.753 -22.436 1.00 3.21 C ATOM 167 CG LEU A 13 -2.187 1.255 -22.046 1.00 63.24 C ATOM 168 CD1 LEU A 13 -2.936 1.755 -23.272 1.00 11.05 C ATOM 169 CD2 LEU A 13 -2.974 0.155 -21.349 1.00 53.04 C ATOM 0 H LEU A 13 0.634 1.143 -20.466 1.00 73.10 H new ATOM 0 HA LEU A 13 1.034 1.561 -23.221 1.00 44.32 H new ATOM 0 HB2 LEU A 13 -0.855 0.317 -23.433 1.00 3.21 H new ATOM 0 HB3 LEU A 13 -0.517 -0.049 -21.753 1.00 3.21 H new ATOM 0 HG LEU A 13 -2.072 2.087 -21.352 1.00 63.24 H new ATOM 0 HD11 LEU A 13 -3.924 2.108 -22.976 1.00 11.05 H new ATOM 0 HD12 LEU A 13 -2.380 2.573 -23.729 1.00 11.05 H new ATOM 0 HD13 LEU A 13 -3.042 0.942 -23.990 1.00 11.05 H new ATOM 0 HD21 LEU A 13 -3.961 0.529 -21.078 1.00 53.04 H new ATOM 0 HD22 LEU A 13 -3.081 -0.697 -22.020 1.00 53.04 H new ATOM 0 HD23 LEU A 13 -2.445 -0.156 -20.448 1.00 53.04 H new ATOM 181 N ALA A 14 -0.523 3.933 -21.646 1.00 20.54 N ATOM 182 CA ALA A 14 -1.077 5.274 -21.774 1.00 53.55 C ATOM 183 C ALA A 14 0.013 6.290 -22.099 1.00 60.14 C ATOM 184 O ALA A 14 -0.262 7.351 -22.659 1.00 60.21 O ATOM 185 CB ALA A 14 -1.806 5.669 -20.498 1.00 43.44 C ATOM 0 H ALA A 14 -0.359 3.635 -20.684 1.00 20.54 H new ATOM 0 HA ALA A 14 -1.789 5.268 -22.599 1.00 53.55 H new ATOM 0 HB1 ALA A 14 -2.215 6.673 -20.608 1.00 43.44 H new ATOM 0 HB2 ALA A 14 -2.617 4.966 -20.310 1.00 43.44 H new ATOM 0 HB3 ALA A 14 -1.109 5.651 -19.660 1.00 43.44 H new ATOM 191 N GLN A 15 1.250 5.957 -21.744 1.00 12.41 N ATOM 192 CA GLN A 15 2.381 6.842 -21.997 1.00 52.20 C ATOM 193 C GLN A 15 3.056 6.498 -23.320 1.00 71.35 C ATOM 194 O GLN A 15 4.195 6.893 -23.568 1.00 63.45 O ATOM 195 CB GLN A 15 3.394 6.749 -20.855 1.00 11.23 C ATOM 196 CG GLN A 15 3.433 7.988 -19.974 1.00 62.40 C ATOM 197 CD GLN A 15 4.649 8.022 -19.069 1.00 32.31 C ATOM 198 OE1 GLN A 15 5.474 8.932 -19.153 1.00 23.52 O ATOM 199 NE2 GLN A 15 4.765 7.028 -18.196 1.00 64.20 N ATOM 0 H GLN A 15 1.494 5.082 -21.281 1.00 12.41 H new ATOM 0 HA GLN A 15 2.004 7.863 -22.057 1.00 52.20 H new ATOM 0 HB2 GLN A 15 3.156 5.882 -20.239 1.00 11.23 H new ATOM 0 HB3 GLN A 15 4.386 6.579 -21.273 1.00 11.23 H new ATOM 0 HG2 GLN A 15 3.429 8.877 -20.604 1.00 62.40 H new ATOM 0 HG3 GLN A 15 2.530 8.025 -19.365 1.00 62.40 H new ATOM 0 HE21 GLN A 15 4.057 6.295 -18.161 1.00 64.20 H new ATOM 0 HE22 GLN A 15 5.562 6.998 -17.560 1.00 64.20 H new ATOM 208 N ARG A 16 2.346 5.759 -24.167 1.00 13.03 N ATOM 209 CA ARG A 16 2.877 5.360 -25.464 1.00 41.04 C ATOM 210 C ARG A 16 4.097 4.458 -25.298 1.00 51.44 C ATOM 211 O ARG A 16 5.155 4.717 -25.872 1.00 71.13 O ATOM 212 CB ARG A 16 3.250 6.594 -26.288 1.00 1.11 C ATOM 213 CG ARG A 16 2.181 7.675 -26.284 1.00 24.13 C ATOM 214 CD ARG A 16 0.860 7.154 -26.827 1.00 62.02 C ATOM 215 NE ARG A 16 0.315 8.024 -27.866 1.00 34.32 N ATOM 216 CZ ARG A 16 -0.343 9.149 -27.611 1.00 13.30 C ATOM 217 NH1 ARG A 16 -0.536 9.540 -26.359 1.00 22.54 N ATOM 218 NH2 ARG A 16 -0.810 9.887 -28.610 1.00 42.32 N ATOM 0 H ARG A 16 1.401 5.425 -23.977 1.00 13.03 H new ATOM 0 HA ARG A 16 2.102 4.801 -25.989 1.00 41.04 H new ATOM 0 HB2 ARG A 16 4.179 7.012 -25.900 1.00 1.11 H new ATOM 0 HB3 ARG A 16 3.443 6.289 -27.317 1.00 1.11 H new ATOM 0 HG2 ARG A 16 2.038 8.043 -25.268 1.00 24.13 H new ATOM 0 HG3 ARG A 16 2.515 8.521 -26.885 1.00 24.13 H new ATOM 0 HD2 ARG A 16 1.004 6.152 -27.232 1.00 62.02 H new ATOM 0 HD3 ARG A 16 0.141 7.068 -26.012 1.00 62.02 H new ATOM 0 HE ARG A 16 0.447 7.753 -28.840 1.00 34.32 H new ATOM 0 HH11 ARG A 16 -0.179 8.976 -25.588 1.00 22.54 H new ATOM 0 HH12 ARG A 16 -1.042 10.405 -26.167 1.00 22.54 H new ATOM 0 HH21 ARG A 16 -0.664 9.590 -29.575 1.00 42.32 H new ATOM 0 HH22 ARG A 16 -1.315 10.751 -28.413 1.00 42.32 H new ATOM 232 N ARG A 17 3.941 3.400 -24.509 1.00 41.25 N ATOM 233 CA ARG A 17 5.030 2.462 -24.267 1.00 32.55 C ATOM 234 C ARG A 17 4.556 1.022 -24.442 1.00 33.21 C ATOM 235 O ARG A 17 5.231 0.079 -24.028 1.00 12.24 O ATOM 236 CB ARG A 17 5.594 2.656 -22.858 1.00 64.21 C ATOM 237 CG ARG A 17 5.860 4.110 -22.504 1.00 31.25 C ATOM 238 CD ARG A 17 6.965 4.700 -23.365 1.00 3.32 C ATOM 239 NE ARG A 17 8.153 5.028 -22.581 1.00 45.05 N ATOM 240 CZ ARG A 17 9.321 5.359 -23.121 1.00 64.52 C ATOM 241 NH1 ARG A 17 9.457 5.405 -24.439 1.00 52.33 N ATOM 242 NH2 ARG A 17 10.357 5.644 -22.342 1.00 31.41 N ATOM 0 H ARG A 17 3.072 3.171 -24.027 1.00 41.25 H new ATOM 0 HA ARG A 17 5.815 2.659 -24.997 1.00 32.55 H new ATOM 0 HB2 ARG A 17 4.894 2.237 -22.135 1.00 64.21 H new ATOM 0 HB3 ARG A 17 6.523 2.093 -22.767 1.00 64.21 H new ATOM 0 HG2 ARG A 17 4.947 4.690 -22.635 1.00 31.25 H new ATOM 0 HG3 ARG A 17 6.138 4.185 -21.453 1.00 31.25 H new ATOM 0 HD2 ARG A 17 7.232 3.991 -24.148 1.00 3.32 H new ATOM 0 HD3 ARG A 17 6.598 5.599 -23.860 1.00 3.32 H new ATOM 0 HE ARG A 17 8.082 5.002 -21.564 1.00 45.05 H new ATOM 0 HH11 ARG A 17 8.664 5.186 -25.042 1.00 52.33 H new ATOM 0 HH12 ARG A 17 10.355 5.659 -24.850 1.00 52.33 H new ATOM 0 HH21 ARG A 17 10.257 5.609 -21.328 1.00 31.41 H new ATOM 0 HH22 ARG A 17 11.253 5.898 -22.758 1.00 31.41 H new ATOM 256 N LYS A 18 3.390 0.859 -25.058 1.00 52.32 N ATOM 257 CA LYS A 18 2.824 -0.464 -25.290 1.00 22.52 C ATOM 258 C LYS A 18 2.783 -1.273 -23.997 1.00 4.52 C ATOM 259 O LYS A 18 2.878 -2.499 -24.017 1.00 3.14 O ATOM 260 CB LYS A 18 3.641 -1.213 -26.346 1.00 13.12 C ATOM 261 CG LYS A 18 2.788 -1.950 -27.364 1.00 42.44 C ATOM 262 CD LYS A 18 3.617 -2.921 -28.187 1.00 65.04 C ATOM 263 CE LYS A 18 4.693 -2.199 -28.985 1.00 73.21 C ATOM 264 NZ LYS A 18 4.110 -1.203 -29.926 1.00 42.31 N ATOM 0 H LYS A 18 2.818 1.628 -25.406 1.00 52.32 H new ATOM 0 HA LYS A 18 1.804 -0.337 -25.651 1.00 22.52 H new ATOM 0 HB2 LYS A 18 4.283 -0.503 -26.868 1.00 13.12 H new ATOM 0 HB3 LYS A 18 4.296 -1.928 -25.847 1.00 13.12 H new ATOM 0 HG2 LYS A 18 1.994 -2.492 -26.850 1.00 42.44 H new ATOM 0 HG3 LYS A 18 2.306 -1.230 -28.026 1.00 42.44 H new ATOM 0 HD2 LYS A 18 4.082 -3.654 -27.527 1.00 65.04 H new ATOM 0 HD3 LYS A 18 2.966 -3.471 -28.867 1.00 65.04 H new ATOM 0 HE2 LYS A 18 5.377 -1.696 -28.301 1.00 73.21 H new ATOM 0 HE3 LYS A 18 5.280 -2.927 -29.545 1.00 73.21 H new ATOM 0 HZ1 LYS A 18 4.839 -0.894 -30.600 1.00 42.31 H new ATOM 0 HZ2 LYS A 18 3.321 -1.637 -30.446 1.00 42.31 H new ATOM 0 HZ3 LYS A 18 3.762 -0.382 -29.391 1.00 42.31 H new ATOM 278 N GLY A 19 2.640 -0.576 -22.873 1.00 71.21 N ATOM 279 CA GLY A 19 2.588 -1.246 -21.587 1.00 34.12 C ATOM 280 C GLY A 19 3.966 -1.575 -21.048 1.00 14.01 C ATOM 281 O GLY A 19 4.975 -1.304 -21.697 1.00 73.55 O ATOM 0 H GLY A 19 2.559 0.440 -22.831 1.00 71.21 H new ATOM 0 HA2 GLY A 19 2.063 -0.612 -20.872 1.00 34.12 H new ATOM 0 HA3 GLY A 19 2.010 -2.165 -21.683 1.00 34.12 H new ATOM 285 N GLY A 20 4.009 -2.160 -19.854 1.00 52.44 N ATOM 286 CA GLY A 20 5.279 -2.514 -19.248 1.00 35.24 C ATOM 287 C GLY A 20 5.132 -3.574 -18.174 1.00 21.21 C ATOM 288 O GLY A 20 4.232 -4.412 -18.236 1.00 14.41 O ATOM 0 H GLY A 20 3.188 -2.395 -19.297 1.00 52.44 H new ATOM 0 HA2 GLY A 20 5.959 -2.875 -20.020 1.00 35.24 H new ATOM 0 HA3 GLY A 20 5.733 -1.623 -18.815 1.00 35.24 H new ATOM 292 N LYS A 21 6.020 -3.540 -17.186 1.00 64.44 N ATOM 293 CA LYS A 21 5.987 -4.505 -16.094 1.00 25.33 C ATOM 294 C LYS A 21 6.704 -3.958 -14.863 1.00 60.42 C ATOM 295 O LYS A 21 7.384 -2.934 -14.932 1.00 54.21 O ATOM 296 CB LYS A 21 6.633 -5.823 -16.530 1.00 2.54 C ATOM 297 CG LYS A 21 7.997 -5.647 -17.174 1.00 61.25 C ATOM 298 CD LYS A 21 8.002 -6.141 -18.612 1.00 10.24 C ATOM 299 CE LYS A 21 8.325 -7.625 -18.690 1.00 74.10 C ATOM 300 NZ LYS A 21 7.097 -8.465 -18.608 1.00 4.53 N ATOM 0 H LYS A 21 6.772 -2.854 -17.119 1.00 64.44 H new ATOM 0 HA LYS A 21 4.944 -4.687 -15.835 1.00 25.33 H new ATOM 0 HB2 LYS A 21 6.732 -6.474 -15.662 1.00 2.54 H new ATOM 0 HB3 LYS A 21 5.971 -6.328 -17.233 1.00 2.54 H new ATOM 0 HG2 LYS A 21 8.279 -4.595 -17.149 1.00 61.25 H new ATOM 0 HG3 LYS A 21 8.745 -6.192 -16.598 1.00 61.25 H new ATOM 0 HD2 LYS A 21 7.028 -5.955 -19.065 1.00 10.24 H new ATOM 0 HD3 LYS A 21 8.735 -5.577 -19.189 1.00 10.24 H new ATOM 0 HE2 LYS A 21 8.847 -7.835 -19.624 1.00 74.10 H new ATOM 0 HE3 LYS A 21 9.003 -7.892 -17.879 1.00 74.10 H new ATOM 0 HZ1 LYS A 21 7.352 -9.466 -18.733 1.00 4.53 H new ATOM 0 HZ2 LYS A 21 6.649 -8.335 -17.679 1.00 4.53 H new ATOM 0 HZ3 LYS A 21 6.432 -8.182 -19.356 1.00 4.53 H new ATOM 314 N CYS A 22 6.549 -4.649 -13.738 1.00 50.44 N ATOM 315 CA CYS A 22 7.182 -4.233 -12.492 1.00 73.24 C ATOM 316 C CYS A 22 8.503 -4.967 -12.282 1.00 71.31 C ATOM 317 O CYS A 22 8.679 -6.096 -12.741 1.00 32.35 O ATOM 318 CB CYS A 22 6.247 -4.494 -11.310 1.00 32.14 C ATOM 319 SG CYS A 22 5.389 -3.008 -10.698 1.00 2.11 S ATOM 0 H CYS A 22 5.991 -5.499 -13.664 1.00 50.44 H new ATOM 0 HA CYS A 22 7.387 -3.164 -12.556 1.00 73.24 H new ATOM 0 HB2 CYS A 22 5.503 -5.234 -11.605 1.00 32.14 H new ATOM 0 HB3 CYS A 22 6.823 -4.930 -10.494 1.00 32.14 H new ATOM 0 HG CYS A 22 5.822 -2.716 -9.508 1.00 2.11 H new ATOM 324 N LYS A 23 9.429 -4.318 -11.585 1.00 65.13 N ATOM 325 CA LYS A 23 10.735 -4.908 -11.312 1.00 14.23 C ATOM 326 C LYS A 23 11.162 -4.639 -9.873 1.00 4.55 C ATOM 327 O LYS A 23 11.706 -3.579 -9.565 1.00 4.11 O ATOM 328 CB LYS A 23 11.782 -4.351 -12.279 1.00 13.31 C ATOM 329 CG LYS A 23 12.948 -5.293 -12.522 1.00 33.32 C ATOM 330 CD LYS A 23 12.919 -5.865 -13.929 1.00 74.13 C ATOM 331 CE LYS A 23 14.321 -6.022 -14.496 1.00 63.02 C ATOM 332 NZ LYS A 23 14.736 -4.831 -15.288 1.00 2.34 N ATOM 0 H LYS A 23 9.300 -3.383 -11.198 1.00 65.13 H new ATOM 0 HA LYS A 23 10.656 -5.986 -11.454 1.00 14.23 H new ATOM 0 HB2 LYS A 23 11.302 -4.127 -13.232 1.00 13.31 H new ATOM 0 HB3 LYS A 23 12.163 -3.409 -11.885 1.00 13.31 H new ATOM 0 HG2 LYS A 23 13.886 -4.761 -12.364 1.00 33.32 H new ATOM 0 HG3 LYS A 23 12.917 -6.106 -11.797 1.00 33.32 H new ATOM 0 HD2 LYS A 23 12.419 -6.834 -13.919 1.00 74.13 H new ATOM 0 HD3 LYS A 23 12.335 -5.211 -14.577 1.00 74.13 H new ATOM 0 HE2 LYS A 23 15.027 -6.180 -13.681 1.00 63.02 H new ATOM 0 HE3 LYS A 23 14.360 -6.910 -15.127 1.00 63.02 H new ATOM 0 HZ1 LYS A 23 15.697 -4.977 -15.657 1.00 2.34 H new ATOM 0 HZ2 LYS A 23 14.077 -4.695 -16.081 1.00 2.34 H new ATOM 0 HZ3 LYS A 23 14.724 -3.988 -14.679 1.00 2.34 H new ATOM 346 N ASN A 24 10.914 -5.606 -8.995 1.00 51.43 N ATOM 347 CA ASN A 24 11.274 -5.473 -7.588 1.00 45.45 C ATOM 348 C ASN A 24 10.725 -4.174 -7.007 1.00 3.44 C ATOM 349 O ASN A 24 11.400 -3.492 -6.236 1.00 60.11 O ATOM 350 CB ASN A 24 12.795 -5.515 -7.424 1.00 60.50 C ATOM 351 CG ASN A 24 13.396 -6.809 -7.939 1.00 61.02 C ATOM 352 OD1 ASN A 24 12.700 -7.813 -8.091 1.00 53.21 O ATOM 353 ND2 ASN A 24 14.696 -6.790 -8.210 1.00 71.54 N ATOM 0 H ASN A 24 10.465 -6.490 -9.233 1.00 51.43 H new ATOM 0 HA ASN A 24 10.833 -6.309 -7.045 1.00 45.45 H new ATOM 0 HB2 ASN A 24 13.239 -4.674 -7.957 1.00 60.50 H new ATOM 0 HB3 ASN A 24 13.048 -5.394 -6.371 1.00 60.50 H new ATOM 0 HD21 ASN A 24 15.156 -7.630 -8.559 1.00 71.54 H new ATOM 0 HD22 ASN A 24 15.234 -5.935 -8.069 1.00 71.54 H new ATOM 360 N GLY A 25 9.495 -3.837 -7.381 1.00 75.31 N ATOM 361 CA GLY A 25 8.875 -2.622 -6.887 1.00 11.41 C ATOM 362 C GLY A 25 8.864 -1.514 -7.922 1.00 30.31 C ATOM 363 O GLY A 25 7.949 -0.691 -7.950 1.00 43.31 O ATOM 0 H GLY A 25 8.916 -4.384 -8.018 1.00 75.31 H new ATOM 0 HA2 GLY A 25 7.852 -2.839 -6.580 1.00 11.41 H new ATOM 0 HA3 GLY A 25 9.408 -2.281 -6.000 1.00 11.41 H new ATOM 367 N ASP A 26 9.883 -1.493 -8.773 1.00 43.35 N ATOM 368 CA ASP A 26 9.988 -0.477 -9.815 1.00 61.40 C ATOM 369 C ASP A 26 8.951 -0.712 -10.909 1.00 62.10 C ATOM 370 O ASP A 26 8.296 -1.754 -10.945 1.00 62.32 O ATOM 371 CB ASP A 26 11.393 -0.478 -10.419 1.00 25.55 C ATOM 372 CG ASP A 26 12.472 -0.267 -9.374 1.00 41.13 C ATOM 373 OD1 ASP A 26 12.674 -1.172 -8.538 1.00 74.13 O ATOM 374 OD2 ASP A 26 13.114 0.804 -9.393 1.00 1.44 O ATOM 0 H ASP A 26 10.648 -2.167 -8.763 1.00 43.35 H new ATOM 0 HA ASP A 26 9.797 0.495 -9.360 1.00 61.40 H new ATOM 0 HB2 ASP A 26 11.565 -1.426 -10.929 1.00 25.55 H new ATOM 0 HB3 ASP A 26 11.462 0.307 -11.172 1.00 25.55 H new ATOM 379 N CYS A 27 8.806 0.264 -11.799 1.00 63.21 N ATOM 380 CA CYS A 27 7.848 0.165 -12.894 1.00 3.45 C ATOM 381 C CYS A 27 8.522 0.447 -14.233 1.00 41.43 C ATOM 382 O CYS A 27 8.707 1.603 -14.617 1.00 32.52 O ATOM 383 CB CYS A 27 6.692 1.143 -12.676 1.00 74.02 C ATOM 384 SG CYS A 27 5.506 1.211 -14.058 1.00 2.23 S ATOM 0 H CYS A 27 9.340 1.133 -11.783 1.00 63.21 H new ATOM 0 HA CYS A 27 7.457 -0.852 -12.912 1.00 3.45 H new ATOM 0 HB2 CYS A 27 6.159 0.863 -11.767 1.00 74.02 H new ATOM 0 HB3 CYS A 27 7.100 2.140 -12.512 1.00 74.02 H new ATOM 389 N VAL A 28 8.887 -0.617 -14.941 1.00 42.24 N ATOM 390 CA VAL A 28 9.539 -0.485 -16.239 1.00 2.32 C ATOM 391 C VAL A 28 8.517 -0.480 -17.370 1.00 12.23 C ATOM 392 O VAL A 28 7.566 -1.262 -17.365 1.00 61.44 O ATOM 393 CB VAL A 28 10.548 -1.624 -16.478 1.00 40.35 C ATOM 394 CG1 VAL A 28 11.337 -1.378 -17.756 1.00 21.45 C ATOM 395 CG2 VAL A 28 11.480 -1.769 -15.285 1.00 45.24 C ATOM 0 H VAL A 28 8.742 -1.580 -14.638 1.00 42.24 H new ATOM 0 HA VAL A 28 10.071 0.466 -16.231 1.00 2.32 H new ATOM 0 HB VAL A 28 9.997 -2.557 -16.594 1.00 40.35 H new ATOM 0 HG11 VAL A 28 12.045 -2.193 -17.909 1.00 21.45 H new ATOM 0 HG12 VAL A 28 10.652 -1.329 -18.603 1.00 21.45 H new ATOM 0 HG13 VAL A 28 11.880 -0.436 -17.673 1.00 21.45 H new ATOM 0 HG21 VAL A 28 12.186 -2.578 -15.471 1.00 45.24 H new ATOM 0 HG22 VAL A 28 12.026 -0.838 -15.135 1.00 45.24 H new ATOM 0 HG23 VAL A 28 10.896 -1.995 -14.393 1.00 45.24 H new ATOM 405 N CYS A 29 8.719 0.407 -18.338 1.00 54.14 N ATOM 406 CA CYS A 29 7.815 0.515 -19.477 1.00 51.23 C ATOM 407 C CYS A 29 8.524 0.130 -20.773 1.00 33.14 C ATOM 408 O CYS A 29 9.526 0.738 -21.148 1.00 50.23 O ATOM 409 CB CYS A 29 7.267 1.939 -19.587 1.00 1.50 C ATOM 410 SG CYS A 29 5.942 2.320 -18.396 1.00 42.31 S ATOM 0 H CYS A 29 9.501 1.062 -18.357 1.00 54.14 H new ATOM 0 HA CYS A 29 6.986 -0.175 -19.318 1.00 51.23 H new ATOM 0 HB2 CYS A 29 8.085 2.644 -19.441 1.00 1.50 H new ATOM 0 HB3 CYS A 29 6.888 2.094 -20.597 1.00 1.50 H new ATOM 415 N ARG A 30 7.996 -0.884 -21.451 1.00 13.15 N ATOM 416 CA ARG A 30 8.578 -1.351 -22.703 1.00 31.11 C ATOM 417 C ARG A 30 8.568 -0.244 -23.753 1.00 65.21 C ATOM 418 O ARG A 30 9.586 0.029 -24.390 1.00 10.10 O ATOM 419 CB ARG A 30 7.812 -2.569 -23.223 1.00 52.11 C ATOM 420 CG ARG A 30 7.919 -3.787 -22.320 1.00 55.21 C ATOM 421 CD ARG A 30 7.811 -5.080 -23.113 1.00 52.35 C ATOM 422 NE ARG A 30 6.453 -5.313 -23.598 1.00 31.12 N ATOM 423 CZ ARG A 30 5.475 -5.796 -22.840 1.00 22.55 C ATOM 424 NH1 ARG A 30 5.704 -6.095 -21.568 1.00 72.42 N ATOM 425 NH2 ARG A 30 4.266 -5.981 -23.353 1.00 35.14 N ATOM 0 H ARG A 30 7.166 -1.398 -21.154 1.00 13.15 H new ATOM 0 HA ARG A 30 9.612 -1.636 -22.510 1.00 31.11 H new ATOM 0 HB2 ARG A 30 6.761 -2.304 -23.339 1.00 52.11 H new ATOM 0 HB3 ARG A 30 8.187 -2.828 -24.213 1.00 52.11 H new ATOM 0 HG2 ARG A 30 8.870 -3.764 -21.787 1.00 55.21 H new ATOM 0 HG3 ARG A 30 7.131 -3.754 -21.567 1.00 55.21 H new ATOM 0 HD2 ARG A 30 8.497 -5.045 -23.959 1.00 52.35 H new ATOM 0 HD3 ARG A 30 8.121 -5.916 -22.486 1.00 52.35 H new ATOM 0 HE ARG A 30 6.244 -5.093 -24.572 1.00 31.12 H new ATOM 0 HH11 ARG A 30 6.633 -5.954 -21.170 1.00 72.42 H new ATOM 0 HH12 ARG A 30 4.951 -6.466 -20.988 1.00 72.42 H new ATOM 0 HH21 ARG A 30 4.086 -5.752 -24.331 1.00 35.14 H new ATOM 0 HH22 ARG A 30 3.516 -6.352 -22.770 1.00 35.14 H new TER 439 ARG A 30