USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 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 2:sc= -21.6! USER MOD Set 1.2: A 22 CYS SG : rot -87:sc= -18.6! USER MOD Single : A 1 PHE N :NH3+ 154:sc= 0.284 (180deg=0.0863) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0402 USER MOD Single : A 5 HIS : no HD1:sc= -0.743 K(o=-0.74,f=-0.17) 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+ -165:sc=-0.00172 (180deg=-0.1) USER MOD Single : A 24 ASN : amide:sc= -0.935 K(o=-0.94,f=-0.0028) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 6.203 -6.350 -1.987 1.00 33.33 N ATOM 2 CA PHE A 1 5.516 -5.135 -2.408 1.00 51.04 C ATOM 3 C PHE A 1 4.963 -5.286 -3.822 1.00 54.35 C ATOM 4 O PHE A 1 5.141 -6.321 -4.463 1.00 62.34 O ATOM 5 CB PHE A 1 6.467 -3.938 -2.346 1.00 24.32 C ATOM 6 CG PHE A 1 7.054 -3.710 -0.982 1.00 44.12 C ATOM 7 CD1 PHE A 1 6.244 -3.694 0.142 1.00 51.05 C ATOM 8 CD2 PHE A 1 8.416 -3.512 -0.824 1.00 45.21 C ATOM 9 CE1 PHE A 1 6.782 -3.483 1.397 1.00 35.22 C ATOM 10 CE2 PHE A 1 8.960 -3.301 0.429 1.00 11.12 C ATOM 11 CZ PHE A 1 8.141 -3.288 1.541 1.00 2.34 C ATOM 0 H1 PHE A 1 6.918 -6.114 -1.270 1.00 33.33 H new ATOM 0 H2 PHE A 1 5.514 -7.016 -1.582 1.00 33.33 H new ATOM 0 H3 PHE A 1 6.667 -6.789 -2.808 1.00 33.33 H new ATOM 0 HA PHE A 1 4.683 -4.964 -1.726 1.00 51.04 H new ATOM 0 HB2 PHE A 1 7.276 -4.089 -3.061 1.00 24.32 H new ATOM 0 HB3 PHE A 1 5.931 -3.041 -2.657 1.00 24.32 H new ATOM 0 HD1 PHE A 1 5.180 -3.848 0.036 1.00 51.05 H new ATOM 0 HD2 PHE A 1 9.061 -3.523 -1.690 1.00 45.21 H new ATOM 0 HE1 PHE A 1 6.140 -3.471 2.265 1.00 35.22 H new ATOM 0 HE2 PHE A 1 10.023 -3.147 0.538 1.00 11.12 H new ATOM 0 HZ PHE A 1 8.563 -3.126 2.522 1.00 2.34 H new ATOM 21 N SER A 2 4.289 -4.245 -4.302 1.00 45.31 N ATOM 22 CA SER A 2 3.706 -4.262 -5.638 1.00 53.13 C ATOM 23 C SER A 2 3.063 -2.918 -5.968 1.00 2.13 C ATOM 24 O SER A 2 2.352 -2.338 -5.146 1.00 62.32 O ATOM 25 CB SER A 2 2.665 -5.378 -5.749 1.00 23.10 C ATOM 26 OG SER A 2 2.071 -5.648 -4.491 1.00 40.12 O ATOM 0 H SER A 2 4.134 -3.380 -3.785 1.00 45.31 H new ATOM 0 HA SER A 2 4.507 -4.448 -6.354 1.00 53.13 H new ATOM 0 HB2 SER A 2 1.894 -5.091 -6.464 1.00 23.10 H new ATOM 0 HB3 SER A 2 3.136 -6.282 -6.134 1.00 23.10 H new ATOM 0 HG SER A 2 1.409 -6.363 -4.589 1.00 40.12 H new ATOM 32 N CYS A 3 3.319 -2.427 -7.176 1.00 32.41 N ATOM 33 CA CYS A 3 2.767 -1.152 -7.616 1.00 42.23 C ATOM 34 C CYS A 3 1.591 -1.366 -8.564 1.00 73.12 C ATOM 35 O CYS A 3 1.309 -0.527 -9.420 1.00 62.44 O ATOM 36 CB CYS A 3 3.847 -0.317 -8.307 1.00 2.40 C ATOM 37 SG CYS A 3 4.389 -0.983 -9.914 1.00 34.15 S ATOM 0 H CYS A 3 3.906 -2.893 -7.868 1.00 32.41 H new ATOM 0 HA CYS A 3 2.409 -0.617 -6.737 1.00 42.23 H new ATOM 0 HB2 CYS A 3 3.470 0.695 -8.454 1.00 2.40 H new ATOM 0 HB3 CYS A 3 4.711 -0.242 -7.647 1.00 2.40 H new ATOM 0 HG CYS A 3 3.704 -2.052 -10.194 1.00 34.15 H new ATOM 42 N ASP A 4 0.908 -2.494 -8.404 1.00 74.24 N ATOM 43 CA ASP A 4 -0.239 -2.819 -9.244 1.00 54.04 C ATOM 44 C ASP A 4 0.174 -2.935 -10.708 1.00 44.11 C ATOM 45 O ASP A 4 0.262 -1.934 -11.421 1.00 31.24 O ATOM 46 CB ASP A 4 -1.328 -1.755 -9.092 1.00 23.21 C ATOM 47 CG ASP A 4 -2.718 -2.312 -9.325 1.00 34.11 C ATOM 48 OD1 ASP A 4 -2.988 -3.442 -8.868 1.00 75.44 O ATOM 49 OD2 ASP A 4 -3.536 -1.618 -9.965 1.00 34.04 O ATOM 0 H ASP A 4 1.129 -3.199 -7.700 1.00 74.24 H new ATOM 0 HA ASP A 4 -0.634 -3.782 -8.919 1.00 54.04 H new ATOM 0 HB2 ASP A 4 -1.275 -1.325 -8.092 1.00 23.21 H new ATOM 0 HB3 ASP A 4 -1.141 -0.945 -9.797 1.00 23.21 H new ATOM 54 N HIS A 5 0.429 -4.162 -11.150 1.00 62.34 N ATOM 55 CA HIS A 5 0.835 -4.409 -12.530 1.00 34.13 C ATOM 56 C HIS A 5 -0.173 -3.812 -13.507 1.00 74.53 C ATOM 57 O HIS A 5 0.174 -3.459 -14.634 1.00 4.21 O ATOM 58 CB HIS A 5 0.979 -5.910 -12.780 1.00 75.53 C ATOM 59 CG HIS A 5 2.355 -6.434 -12.508 1.00 42.24 C ATOM 60 ND1 HIS A 5 3.064 -7.195 -13.414 1.00 54.44 N ATOM 61 CD2 HIS A 5 3.155 -6.301 -11.425 1.00 0.44 C ATOM 62 CE1 HIS A 5 4.239 -7.508 -12.899 1.00 32.21 C ATOM 63 NE2 HIS A 5 4.320 -6.977 -11.692 1.00 75.31 N ATOM 0 H HIS A 5 0.362 -5.001 -10.574 1.00 62.34 H new ATOM 0 HA HIS A 5 1.800 -3.928 -12.692 1.00 34.13 H new ATOM 0 HB2 HIS A 5 0.265 -6.444 -12.153 1.00 75.53 H new ATOM 0 HB3 HIS A 5 0.716 -6.124 -13.816 1.00 75.53 H new ATOM 0 HD2 HIS A 5 2.921 -5.763 -10.518 1.00 0.44 H new ATOM 0 HE1 HIS A 5 5.004 -8.098 -13.382 1.00 32.21 H new ATOM 0 HE2 HIS A 5 5.118 -7.056 -11.061 1.00 75.31 H new ATOM 71 N SER A 6 -1.424 -3.705 -13.069 1.00 5.54 N ATOM 72 CA SER A 6 -2.483 -3.155 -13.907 1.00 21.15 C ATOM 73 C SER A 6 -2.322 -1.647 -14.067 1.00 5.51 C ATOM 74 O SER A 6 -2.307 -1.128 -15.183 1.00 11.02 O ATOM 75 CB SER A 6 -3.854 -3.472 -13.305 1.00 44.33 C ATOM 76 OG SER A 6 -4.404 -4.645 -13.879 1.00 43.34 O ATOM 0 H SER A 6 -1.729 -3.992 -12.139 1.00 5.54 H new ATOM 0 HA SER A 6 -2.410 -3.617 -14.892 1.00 21.15 H new ATOM 0 HB2 SER A 6 -3.760 -3.601 -12.227 1.00 44.33 H new ATOM 0 HB3 SER A 6 -4.529 -2.632 -13.468 1.00 44.33 H new ATOM 0 HG SER A 6 -5.279 -4.827 -13.477 1.00 43.34 H new ATOM 82 N ALA A 7 -2.200 -0.948 -12.943 1.00 14.02 N ATOM 83 CA ALA A 7 -2.038 0.500 -12.957 1.00 50.52 C ATOM 84 C ALA A 7 -0.897 0.916 -13.880 1.00 73.20 C ATOM 85 O ALA A 7 -1.060 1.792 -14.730 1.00 73.32 O ATOM 86 CB ALA A 7 -1.794 1.018 -11.547 1.00 52.35 C ATOM 0 H ALA A 7 -2.210 -1.362 -12.011 1.00 14.02 H new ATOM 0 HA ALA A 7 -2.959 0.940 -13.339 1.00 50.52 H new ATOM 0 HB1 ALA A 7 -1.675 2.101 -11.573 1.00 52.35 H new ATOM 0 HB2 ALA A 7 -2.643 0.761 -10.913 1.00 52.35 H new ATOM 0 HB3 ALA A 7 -0.889 0.563 -11.144 1.00 52.35 H new ATOM 92 N CYS A 8 0.258 0.283 -13.707 1.00 30.40 N ATOM 93 CA CYS A 8 1.427 0.587 -14.523 1.00 61.32 C ATOM 94 C CYS A 8 1.193 0.190 -15.978 1.00 52.30 C ATOM 95 O CYS A 8 1.512 0.945 -16.897 1.00 35.44 O ATOM 96 CB CYS A 8 2.659 -0.139 -13.977 1.00 53.35 C ATOM 97 SG CYS A 8 4.244 0.565 -14.535 1.00 72.01 S ATOM 0 H CYS A 8 0.410 -0.444 -13.008 1.00 30.40 H new ATOM 0 HA CYS A 8 1.599 1.663 -14.481 1.00 61.32 H new ATOM 0 HB2 CYS A 8 2.627 -0.117 -12.888 1.00 53.35 H new ATOM 0 HB3 CYS A 8 2.613 -1.186 -14.276 1.00 53.35 H new ATOM 102 N ALA A 9 0.633 -0.998 -16.179 1.00 24.41 N ATOM 103 CA ALA A 9 0.354 -1.494 -17.521 1.00 21.22 C ATOM 104 C ALA A 9 -0.428 -0.468 -18.334 1.00 4.23 C ATOM 105 O ALA A 9 -0.078 -0.168 -19.475 1.00 64.23 O ATOM 106 CB ALA A 9 -0.411 -2.807 -17.450 1.00 30.55 C ATOM 0 H ALA A 9 0.363 -1.635 -15.429 1.00 24.41 H new ATOM 0 HA ALA A 9 1.306 -1.667 -18.022 1.00 21.22 H new ATOM 0 HB1 ALA A 9 -0.613 -3.166 -18.459 1.00 30.55 H new ATOM 0 HB2 ALA A 9 0.184 -3.546 -16.914 1.00 30.55 H new ATOM 0 HB3 ALA A 9 -1.354 -2.651 -16.925 1.00 30.55 H new ATOM 112 N VAL A 10 -1.489 0.068 -17.739 1.00 24.14 N ATOM 113 CA VAL A 10 -2.320 1.061 -18.408 1.00 10.44 C ATOM 114 C VAL A 10 -1.577 2.383 -18.567 1.00 24.22 C ATOM 115 O VAL A 10 -1.555 2.968 -19.650 1.00 13.24 O ATOM 116 CB VAL A 10 -3.628 1.311 -17.634 1.00 74.12 C ATOM 117 CG1 VAL A 10 -4.501 2.315 -18.371 1.00 53.22 C ATOM 118 CG2 VAL A 10 -4.375 0.004 -17.415 1.00 23.44 C ATOM 0 H VAL A 10 -1.793 -0.169 -16.795 1.00 24.14 H new ATOM 0 HA VAL A 10 -2.559 0.661 -19.393 1.00 10.44 H new ATOM 0 HB VAL A 10 -3.378 1.729 -16.659 1.00 74.12 H new ATOM 0 HG11 VAL A 10 -5.421 2.479 -17.809 1.00 53.22 H new ATOM 0 HG12 VAL A 10 -3.964 3.258 -18.472 1.00 53.22 H new ATOM 0 HG13 VAL A 10 -4.744 1.928 -19.361 1.00 53.22 H new ATOM 0 HG21 VAL A 10 -5.297 0.199 -16.867 1.00 23.44 H new ATOM 0 HG22 VAL A 10 -4.614 -0.444 -18.379 1.00 23.44 H new ATOM 0 HG23 VAL A 10 -3.750 -0.681 -16.842 1.00 23.44 H new ATOM 128 N ARG A 11 -0.967 2.847 -17.481 1.00 14.23 N ATOM 129 CA ARG A 11 -0.223 4.101 -17.499 1.00 61.54 C ATOM 130 C ARG A 11 0.907 4.047 -18.524 1.00 32.43 C ATOM 131 O ARG A 11 1.391 5.081 -18.985 1.00 72.43 O ATOM 132 CB ARG A 11 0.347 4.401 -16.112 1.00 35.13 C ATOM 133 CG ARG A 11 0.930 5.798 -15.982 1.00 41.32 C ATOM 134 CD ARG A 11 1.159 6.174 -14.526 1.00 61.34 C ATOM 135 NE ARG A 11 2.507 5.834 -14.079 1.00 20.40 N ATOM 136 CZ ARG A 11 3.055 6.312 -12.968 1.00 1.14 C ATOM 137 NH1 ARG A 11 2.374 7.147 -12.195 1.00 32.44 N ATOM 138 NH2 ARG A 11 4.287 5.956 -12.627 1.00 60.42 N ATOM 0 H ARG A 11 -0.973 2.373 -16.578 1.00 14.23 H new ATOM 0 HA ARG A 11 -0.910 4.898 -17.782 1.00 61.54 H new ATOM 0 HB2 ARG A 11 -0.441 4.275 -15.370 1.00 35.13 H new ATOM 0 HB3 ARG A 11 1.122 3.670 -15.881 1.00 35.13 H new ATOM 0 HG2 ARG A 11 1.873 5.852 -16.525 1.00 41.32 H new ATOM 0 HG3 ARG A 11 0.255 6.519 -16.443 1.00 41.32 H new ATOM 0 HD2 ARG A 11 0.993 7.244 -14.397 1.00 61.34 H new ATOM 0 HD3 ARG A 11 0.429 5.661 -13.900 1.00 61.34 H new ATOM 0 HE ARG A 11 3.058 5.194 -14.652 1.00 20.40 H new ATOM 0 HH11 ARG A 11 1.427 7.424 -12.453 1.00 32.44 H new ATOM 0 HH12 ARG A 11 2.797 7.513 -11.342 1.00 32.44 H new ATOM 0 HH21 ARG A 11 4.815 5.314 -13.219 1.00 60.42 H new ATOM 0 HH22 ARG A 11 4.706 6.324 -11.773 1.00 60.42 H new ATOM 152 N CYS A 12 1.323 2.834 -18.875 1.00 10.44 N ATOM 153 CA CYS A 12 2.396 2.644 -19.843 1.00 50.30 C ATOM 154 C CYS A 12 1.848 2.631 -21.267 1.00 15.50 C ATOM 155 O CYS A 12 2.340 3.348 -22.140 1.00 74.42 O ATOM 156 CB CYS A 12 3.141 1.338 -19.560 1.00 42.41 C ATOM 157 SG CYS A 12 4.309 1.436 -18.165 1.00 62.15 S ATOM 0 H CYS A 12 0.933 1.968 -18.503 1.00 10.44 H new ATOM 0 HA CYS A 12 3.090 3.479 -19.747 1.00 50.30 H new ATOM 0 HB2 CYS A 12 2.412 0.553 -19.356 1.00 42.41 H new ATOM 0 HB3 CYS A 12 3.686 1.041 -20.456 1.00 42.41 H new ATOM 162 N LEU A 13 0.826 1.813 -21.494 1.00 51.40 N ATOM 163 CA LEU A 13 0.209 1.707 -22.812 1.00 22.22 C ATOM 164 C LEU A 13 -0.406 3.037 -23.235 1.00 4.25 C ATOM 165 O LEU A 13 -0.544 3.318 -24.425 1.00 11.04 O ATOM 166 CB LEU A 13 -0.862 0.615 -22.809 1.00 11.05 C ATOM 167 CG LEU A 13 -2.296 1.082 -22.554 1.00 3.10 C ATOM 168 CD1 LEU A 13 -2.976 1.456 -23.862 1.00 64.30 C ATOM 169 CD2 LEU A 13 -3.087 0.004 -21.828 1.00 71.24 C ATOM 0 H LEU A 13 0.407 1.214 -20.783 1.00 51.40 H new ATOM 0 HA LEU A 13 0.986 1.443 -23.529 1.00 22.22 H new ATOM 0 HB2 LEU A 13 -0.833 0.103 -23.771 1.00 11.05 H new ATOM 0 HB3 LEU A 13 -0.600 -0.121 -22.049 1.00 11.05 H new ATOM 0 HG LEU A 13 -2.262 1.968 -21.920 1.00 3.10 H new ATOM 0 HD11 LEU A 13 -3.995 1.786 -23.661 1.00 64.30 H new ATOM 0 HD12 LEU A 13 -2.422 2.262 -24.343 1.00 64.30 H new ATOM 0 HD13 LEU A 13 -2.999 0.588 -24.521 1.00 64.30 H new ATOM 0 HD21 LEU A 13 -4.105 0.354 -21.655 1.00 71.24 H new ATOM 0 HD22 LEU A 13 -3.112 -0.900 -22.436 1.00 71.24 H new ATOM 0 HD23 LEU A 13 -2.611 -0.215 -20.872 1.00 71.24 H new ATOM 181 N ALA A 14 -0.771 3.853 -22.251 1.00 44.53 N ATOM 182 CA ALA A 14 -1.366 5.156 -22.521 1.00 54.13 C ATOM 183 C ALA A 14 -0.296 6.192 -22.849 1.00 74.24 C ATOM 184 O ALA A 14 -0.572 7.194 -23.508 1.00 10.11 O ATOM 185 CB ALA A 14 -2.198 5.613 -21.332 1.00 75.50 C ATOM 0 H ALA A 14 -0.665 3.635 -21.260 1.00 44.53 H new ATOM 0 HA ALA A 14 -2.017 5.057 -23.390 1.00 54.13 H new ATOM 0 HB1 ALA A 14 -2.636 6.587 -21.548 1.00 75.50 H new ATOM 0 HB2 ALA A 14 -2.993 4.891 -21.145 1.00 75.50 H new ATOM 0 HB3 ALA A 14 -1.562 5.688 -20.450 1.00 75.50 H new ATOM 191 N GLN A 15 0.924 5.943 -22.385 1.00 71.42 N ATOM 192 CA GLN A 15 2.035 6.855 -22.629 1.00 15.40 C ATOM 193 C GLN A 15 2.816 6.442 -23.872 1.00 1.23 C ATOM 194 O GLN A 15 3.954 6.867 -24.071 1.00 23.03 O ATOM 195 CB GLN A 15 2.966 6.895 -21.416 1.00 73.40 C ATOM 196 CG GLN A 15 2.892 8.196 -20.634 1.00 40.44 C ATOM 197 CD GLN A 15 4.040 8.356 -19.657 1.00 42.25 C ATOM 198 OE1 GLN A 15 4.795 9.327 -19.722 1.00 51.11 O ATOM 199 NE2 GLN A 15 4.178 7.402 -18.745 1.00 25.33 N ATOM 0 H GLN A 15 1.168 5.117 -21.838 1.00 71.42 H new ATOM 0 HA GLN A 15 1.624 7.851 -22.795 1.00 15.40 H new ATOM 0 HB2 GLN A 15 2.719 6.067 -20.752 1.00 73.40 H new ATOM 0 HB3 GLN A 15 3.992 6.740 -21.751 1.00 73.40 H new ATOM 0 HG2 GLN A 15 2.893 9.035 -21.330 1.00 40.44 H new ATOM 0 HG3 GLN A 15 1.949 8.235 -20.090 1.00 40.44 H new ATOM 0 HE21 GLN A 15 3.529 6.615 -18.728 1.00 25.33 H new ATOM 0 HE22 GLN A 15 4.933 7.456 -18.061 1.00 25.33 H new ATOM 208 N ARG A 16 2.198 5.611 -24.704 1.00 52.24 N ATOM 209 CA ARG A 16 2.836 5.139 -25.927 1.00 44.31 C ATOM 210 C ARG A 16 4.075 4.307 -25.607 1.00 52.23 C ATOM 211 O ARG A 16 5.161 4.568 -26.126 1.00 33.24 O ATOM 212 CB ARG A 16 3.220 6.323 -26.817 1.00 1.10 C ATOM 213 CG ARG A 16 2.113 7.353 -26.971 1.00 2.32 C ATOM 214 CD ARG A 16 0.870 6.745 -27.600 1.00 53.24 C ATOM 215 NE ARG A 16 1.166 6.083 -28.868 1.00 21.43 N ATOM 216 CZ ARG A 16 1.313 6.729 -30.019 1.00 13.55 C ATOM 217 NH1 ARG A 16 1.191 8.049 -30.061 1.00 45.12 N ATOM 218 NH2 ARG A 16 1.582 6.056 -31.130 1.00 13.21 N ATOM 0 H ARG A 16 1.256 5.250 -24.554 1.00 52.24 H new ATOM 0 HA ARG A 16 2.123 4.509 -26.459 1.00 44.31 H new ATOM 0 HB2 ARG A 16 4.102 6.809 -26.400 1.00 1.10 H new ATOM 0 HB3 ARG A 16 3.498 5.950 -27.803 1.00 1.10 H new ATOM 0 HG2 ARG A 16 1.862 7.768 -25.995 1.00 2.32 H new ATOM 0 HG3 ARG A 16 2.467 8.180 -27.587 1.00 2.32 H new ATOM 0 HD2 ARG A 16 0.429 6.026 -26.910 1.00 53.24 H new ATOM 0 HD3 ARG A 16 0.127 7.526 -27.764 1.00 53.24 H new ATOM 0 HE ARG A 16 1.265 5.068 -28.869 1.00 21.43 H new ATOM 0 HH11 ARG A 16 0.984 8.569 -29.209 1.00 45.12 H new ATOM 0 HH12 ARG A 16 1.304 8.544 -30.946 1.00 45.12 H new ATOM 0 HH21 ARG A 16 1.676 5.041 -31.101 1.00 13.21 H new ATOM 0 HH22 ARG A 16 1.695 6.554 -32.013 1.00 13.21 H new ATOM 232 N ARG A 17 3.903 3.306 -24.750 1.00 65.14 N ATOM 233 CA ARG A 17 5.007 2.437 -24.360 1.00 62.13 C ATOM 234 C ARG A 17 4.603 0.969 -24.456 1.00 20.44 C ATOM 235 O ARG A 17 5.282 0.090 -23.924 1.00 5.32 O ATOM 236 CB ARG A 17 5.460 2.761 -22.935 1.00 61.34 C ATOM 237 CG ARG A 17 5.673 4.245 -22.686 1.00 72.04 C ATOM 238 CD ARG A 17 6.872 4.773 -23.458 1.00 51.12 C ATOM 239 NE ARG A 17 7.613 5.777 -22.699 1.00 34.01 N ATOM 240 CZ ARG A 17 8.474 5.479 -21.733 1.00 4.52 C ATOM 241 NH1 ARG A 17 8.703 4.214 -21.410 1.00 61.14 N ATOM 242 NH2 ARG A 17 9.110 6.449 -21.087 1.00 41.14 N ATOM 0 H ARG A 17 3.010 3.077 -24.313 1.00 65.14 H new ATOM 0 HA ARG A 17 5.836 2.613 -25.046 1.00 62.13 H new ATOM 0 HB2 ARG A 17 4.716 2.387 -22.232 1.00 61.34 H new ATOM 0 HB3 ARG A 17 6.389 2.230 -22.729 1.00 61.34 H new ATOM 0 HG2 ARG A 17 4.779 4.796 -22.979 1.00 72.04 H new ATOM 0 HG3 ARG A 17 5.820 4.419 -21.620 1.00 72.04 H new ATOM 0 HD2 ARG A 17 7.535 3.945 -23.708 1.00 51.12 H new ATOM 0 HD3 ARG A 17 6.535 5.206 -24.399 1.00 51.12 H new ATOM 0 HE ARG A 17 7.461 6.760 -22.923 1.00 34.01 H new ATOM 0 HH11 ARG A 17 8.217 3.466 -21.904 1.00 61.14 H new ATOM 0 HH12 ARG A 17 9.365 3.989 -20.667 1.00 61.14 H new ATOM 0 HH21 ARG A 17 8.937 7.424 -21.333 1.00 41.14 H new ATOM 0 HH22 ARG A 17 9.771 6.219 -20.345 1.00 41.14 H new ATOM 256 N LYS A 18 3.492 0.709 -25.137 1.00 11.35 N ATOM 257 CA LYS A 18 2.996 -0.652 -25.303 1.00 41.21 C ATOM 258 C LYS A 18 2.893 -1.362 -23.957 1.00 42.01 C ATOM 259 O LYS A 18 3.036 -2.581 -23.875 1.00 64.10 O ATOM 260 CB LYS A 18 3.915 -1.440 -26.239 1.00 22.32 C ATOM 261 CG LYS A 18 3.168 -2.269 -27.269 1.00 50.14 C ATOM 262 CD LYS A 18 3.842 -3.611 -27.501 1.00 0.10 C ATOM 263 CE LYS A 18 3.669 -4.081 -28.937 1.00 41.01 C ATOM 264 NZ LYS A 18 4.920 -4.680 -29.479 1.00 42.32 N ATOM 0 H LYS A 18 2.917 1.424 -25.583 1.00 11.35 H new ATOM 0 HA LYS A 18 2.000 -0.598 -25.742 1.00 41.21 H new ATOM 0 HB2 LYS A 18 4.577 -0.744 -26.755 1.00 22.32 H new ATOM 0 HB3 LYS A 18 4.547 -2.099 -25.644 1.00 22.32 H new ATOM 0 HG2 LYS A 18 2.143 -2.429 -26.935 1.00 50.14 H new ATOM 0 HG3 LYS A 18 3.115 -1.720 -28.209 1.00 50.14 H new ATOM 0 HD2 LYS A 18 4.904 -3.531 -27.269 1.00 0.10 H new ATOM 0 HD3 LYS A 18 3.422 -4.353 -26.821 1.00 0.10 H new ATOM 0 HE2 LYS A 18 2.865 -4.815 -28.984 1.00 41.01 H new ATOM 0 HE3 LYS A 18 3.369 -3.239 -29.561 1.00 41.01 H new ATOM 0 HZ1 LYS A 18 4.761 -4.988 -30.460 1.00 42.32 H new ATOM 0 HZ2 LYS A 18 5.682 -3.972 -29.458 1.00 42.32 H new ATOM 0 HZ3 LYS A 18 5.192 -5.499 -28.899 1.00 42.32 H new ATOM 278 N GLY A 19 2.642 -0.591 -22.903 1.00 45.45 N ATOM 279 CA GLY A 19 2.523 -1.164 -21.576 1.00 23.12 C ATOM 280 C GLY A 19 3.871 -1.392 -20.920 1.00 35.52 C ATOM 281 O GLY A 19 4.912 -1.118 -21.513 1.00 45.34 O ATOM 0 H GLY A 19 2.519 0.421 -22.945 1.00 45.45 H new ATOM 0 HA2 GLY A 19 1.925 -0.502 -20.950 1.00 23.12 H new ATOM 0 HA3 GLY A 19 1.988 -2.112 -21.639 1.00 23.12 H new ATOM 285 N GLY A 20 3.850 -1.896 -19.689 1.00 44.12 N ATOM 286 CA GLY A 20 5.086 -2.151 -18.972 1.00 13.44 C ATOM 287 C GLY A 20 4.905 -3.143 -17.840 1.00 61.45 C ATOM 288 O GLY A 20 4.087 -4.059 -17.932 1.00 63.24 O ATOM 0 H GLY A 20 3.000 -2.132 -19.176 1.00 44.12 H new ATOM 0 HA2 GLY A 20 5.834 -2.531 -19.668 1.00 13.44 H new ATOM 0 HA3 GLY A 20 5.470 -1.213 -18.571 1.00 13.44 H new ATOM 292 N LYS A 21 5.671 -2.964 -16.770 1.00 23.01 N ATOM 293 CA LYS A 21 5.593 -3.851 -15.615 1.00 63.13 C ATOM 294 C LYS A 21 6.161 -3.176 -14.371 1.00 11.40 C ATOM 295 O LYS A 21 6.837 -2.151 -14.462 1.00 43.33 O ATOM 296 CB LYS A 21 6.351 -5.151 -15.893 1.00 70.42 C ATOM 297 CG LYS A 21 7.804 -4.938 -16.280 1.00 2.13 C ATOM 298 CD LYS A 21 7.986 -4.940 -17.788 1.00 62.12 C ATOM 299 CE LYS A 21 8.392 -6.314 -18.299 1.00 23.13 C ATOM 300 NZ LYS A 21 9.858 -6.544 -18.167 1.00 13.11 N ATOM 0 H LYS A 21 6.354 -2.212 -16.678 1.00 23.01 H new ATOM 0 HA LYS A 21 4.543 -4.081 -15.435 1.00 63.13 H new ATOM 0 HB2 LYS A 21 6.309 -5.783 -15.006 1.00 70.42 H new ATOM 0 HB3 LYS A 21 5.846 -5.692 -16.694 1.00 70.42 H new ATOM 0 HG2 LYS A 21 8.155 -3.990 -15.872 1.00 2.13 H new ATOM 0 HG3 LYS A 21 8.418 -5.723 -15.838 1.00 2.13 H new ATOM 0 HD2 LYS A 21 7.057 -4.632 -18.268 1.00 62.12 H new ATOM 0 HD3 LYS A 21 8.745 -4.209 -18.065 1.00 62.12 H new ATOM 0 HE2 LYS A 21 7.853 -7.082 -17.744 1.00 23.13 H new ATOM 0 HE3 LYS A 21 8.102 -6.413 -19.345 1.00 23.13 H new ATOM 0 HZ1 LYS A 21 10.095 -7.491 -18.526 1.00 13.11 H new ATOM 0 HZ2 LYS A 21 10.373 -5.827 -18.717 1.00 13.11 H new ATOM 0 HZ3 LYS A 21 10.131 -6.475 -17.166 1.00 13.11 H new ATOM 314 N CYS A 22 5.883 -3.757 -13.209 1.00 13.21 N ATOM 315 CA CYS A 22 6.366 -3.212 -11.946 1.00 21.31 C ATOM 316 C CYS A 22 7.655 -3.905 -11.512 1.00 74.43 C ATOM 317 O CYS A 22 7.860 -5.088 -11.787 1.00 52.10 O ATOM 318 CB CYS A 22 5.300 -3.366 -10.859 1.00 25.31 C ATOM 319 SG CYS A 22 4.213 -1.917 -10.673 1.00 51.22 S ATOM 0 H CYS A 22 5.325 -4.606 -13.116 1.00 13.21 H new ATOM 0 HA CYS A 22 6.575 -2.152 -12.092 1.00 21.31 H new ATOM 0 HB2 CYS A 22 4.688 -4.239 -11.086 1.00 25.31 H new ATOM 0 HB3 CYS A 22 5.793 -3.562 -9.907 1.00 25.31 H new ATOM 0 HG CYS A 22 4.757 -1.069 -9.852 1.00 51.22 H new ATOM 324 N LYS A 23 8.520 -3.161 -10.833 1.00 23.14 N ATOM 325 CA LYS A 23 9.789 -3.702 -10.359 1.00 34.24 C ATOM 326 C LYS A 23 10.085 -3.230 -8.939 1.00 1.21 C ATOM 327 O LYS A 23 10.592 -2.128 -8.735 1.00 11.31 O ATOM 328 CB LYS A 23 10.926 -3.286 -11.294 1.00 52.41 C ATOM 329 CG LYS A 23 11.133 -4.236 -12.460 1.00 64.52 C ATOM 330 CD LYS A 23 12.507 -4.061 -13.085 1.00 42.23 C ATOM 331 CE LYS A 23 13.031 -5.369 -13.658 1.00 34.24 C ATOM 332 NZ LYS A 23 13.449 -6.315 -12.586 1.00 62.13 N ATOM 0 H LYS A 23 8.366 -2.180 -10.598 1.00 23.14 H new ATOM 0 HA LYS A 23 9.712 -4.789 -10.353 1.00 34.24 H new ATOM 0 HB2 LYS A 23 10.720 -2.288 -11.681 1.00 52.41 H new ATOM 0 HB3 LYS A 23 11.851 -3.221 -10.721 1.00 52.41 H new ATOM 0 HG2 LYS A 23 11.016 -5.264 -12.118 1.00 64.52 H new ATOM 0 HG3 LYS A 23 10.365 -4.062 -13.213 1.00 64.52 H new ATOM 0 HD2 LYS A 23 12.456 -3.312 -13.875 1.00 42.23 H new ATOM 0 HD3 LYS A 23 13.204 -3.686 -12.335 1.00 42.23 H new ATOM 0 HE2 LYS A 23 12.258 -5.833 -14.271 1.00 34.24 H new ATOM 0 HE3 LYS A 23 13.878 -5.165 -14.313 1.00 34.24 H new ATOM 0 HZ1 LYS A 23 14.026 -7.075 -12.999 1.00 62.13 H new ATOM 0 HZ2 LYS A 23 14.008 -5.806 -11.872 1.00 62.13 H new ATOM 0 HZ3 LYS A 23 12.606 -6.726 -12.137 1.00 62.13 H new ATOM 346 N ASN A 24 9.767 -4.072 -7.961 1.00 72.12 N ATOM 347 CA ASN A 24 10.000 -3.740 -6.560 1.00 63.34 C ATOM 348 C ASN A 24 9.393 -2.384 -6.214 1.00 62.20 C ATOM 349 O ASN A 24 10.043 -1.541 -5.598 1.00 11.51 O ATOM 350 CB ASN A 24 11.501 -3.732 -6.260 1.00 14.30 C ATOM 351 CG ASN A 24 12.073 -5.130 -6.132 1.00 73.33 C ATOM 352 OD1 ASN A 24 12.673 -5.477 -5.115 1.00 32.02 O ATOM 353 ND2 ASN A 24 11.889 -5.941 -7.168 1.00 31.33 N ATOM 0 H ASN A 24 9.347 -4.989 -8.113 1.00 72.12 H new ATOM 0 HA ASN A 24 9.517 -4.501 -5.946 1.00 63.34 H new ATOM 0 HB2 ASN A 24 12.024 -3.200 -7.054 1.00 14.30 H new ATOM 0 HB3 ASN A 24 11.681 -3.183 -5.336 1.00 14.30 H new ATOM 0 HD21 ASN A 24 12.251 -6.894 -7.140 1.00 31.33 H new ATOM 0 HD22 ASN A 24 11.385 -5.611 -7.991 1.00 31.33 H new ATOM 360 N GLY A 25 8.141 -2.182 -6.615 1.00 25.43 N ATOM 361 CA GLY A 25 7.467 -0.928 -6.338 1.00 0.45 C ATOM 362 C GLY A 25 7.589 0.061 -7.480 1.00 4.10 C ATOM 363 O GLY A 25 6.719 0.910 -7.671 1.00 14.20 O ATOM 0 H GLY A 25 7.582 -2.865 -7.127 1.00 25.43 H new ATOM 0 HA2 GLY A 25 6.413 -1.122 -6.141 1.00 0.45 H new ATOM 0 HA3 GLY A 25 7.885 -0.487 -5.433 1.00 0.45 H new ATOM 367 N ASP A 26 8.673 -0.047 -8.240 1.00 62.34 N ATOM 368 CA ASP A 26 8.907 0.845 -9.370 1.00 21.01 C ATOM 369 C ASP A 26 7.993 0.492 -10.539 1.00 40.33 C ATOM 370 O ASP A 26 7.443 -0.608 -10.602 1.00 3.23 O ATOM 371 CB ASP A 26 10.370 0.773 -9.810 1.00 60.52 C ATOM 372 CG ASP A 26 11.332 1.018 -8.664 1.00 62.35 C ATOM 373 OD1 ASP A 26 11.334 2.142 -8.122 1.00 51.31 O ATOM 374 OD2 ASP A 26 12.084 0.085 -8.311 1.00 1.12 O ATOM 0 H ASP A 26 9.404 -0.743 -8.094 1.00 62.34 H new ATOM 0 HA ASP A 26 8.682 1.863 -9.051 1.00 21.01 H new ATOM 0 HB2 ASP A 26 10.568 -0.207 -10.244 1.00 60.52 H new ATOM 0 HB3 ASP A 26 10.547 1.510 -10.593 1.00 60.52 H new ATOM 379 N CYS A 27 7.834 1.433 -11.464 1.00 11.31 N ATOM 380 CA CYS A 27 6.986 1.224 -12.631 1.00 35.22 C ATOM 381 C CYS A 27 7.782 1.398 -13.921 1.00 10.33 C ATOM 382 O CYS A 27 8.018 2.520 -14.371 1.00 23.44 O ATOM 383 CB CYS A 27 5.806 2.198 -12.611 1.00 71.22 C ATOM 384 SG CYS A 27 4.758 2.127 -14.100 1.00 31.54 S ATOM 0 H CYS A 27 8.282 2.349 -11.427 1.00 11.31 H new ATOM 0 HA CYS A 27 6.606 0.203 -12.595 1.00 35.22 H new ATOM 0 HB2 CYS A 27 5.190 1.988 -11.736 1.00 71.22 H new ATOM 0 HB3 CYS A 27 6.188 3.212 -12.496 1.00 71.22 H new ATOM 389 N VAL A 28 8.193 0.281 -14.511 1.00 63.35 N ATOM 390 CA VAL A 28 8.962 0.309 -15.750 1.00 72.02 C ATOM 391 C VAL A 28 8.050 0.182 -16.965 1.00 62.35 C ATOM 392 O VAL A 28 7.121 -0.626 -16.977 1.00 20.24 O ATOM 393 CB VAL A 28 10.009 -0.820 -15.787 1.00 72.10 C ATOM 394 CG1 VAL A 28 10.923 -0.662 -16.993 1.00 34.13 C ATOM 395 CG2 VAL A 28 10.814 -0.842 -14.497 1.00 10.25 C ATOM 0 H VAL A 28 8.007 -0.655 -14.151 1.00 63.35 H new ATOM 0 HA VAL A 28 9.475 1.270 -15.783 1.00 72.02 H new ATOM 0 HB VAL A 28 9.487 -1.773 -15.879 1.00 72.10 H new ATOM 0 HG11 VAL A 28 11.656 -1.469 -17.002 1.00 34.13 H new ATOM 0 HG12 VAL A 28 10.330 -0.700 -17.907 1.00 34.13 H new ATOM 0 HG13 VAL A 28 11.439 0.296 -16.935 1.00 34.13 H new ATOM 0 HG21 VAL A 28 11.549 -1.646 -14.540 1.00 10.25 H new ATOM 0 HG22 VAL A 28 11.326 0.112 -14.372 1.00 10.25 H new ATOM 0 HG23 VAL A 28 10.144 -1.008 -13.653 1.00 10.25 H new ATOM 405 N CYS A 29 8.322 0.985 -17.989 1.00 22.42 N ATOM 406 CA CYS A 29 7.527 0.963 -19.211 1.00 2.03 C ATOM 407 C CYS A 29 8.367 0.499 -20.398 1.00 34.04 C ATOM 408 O CYS A 29 9.393 1.098 -20.717 1.00 5.41 O ATOM 409 CB CYS A 29 6.949 2.351 -19.492 1.00 41.25 C ATOM 410 SG CYS A 29 5.527 2.792 -18.442 1.00 65.11 S ATOM 0 H CYS A 29 9.087 1.659 -17.996 1.00 22.42 H new ATOM 0 HA CYS A 29 6.708 0.257 -19.070 1.00 2.03 H new ATOM 0 HB2 CYS A 29 7.734 3.094 -19.353 1.00 41.25 H new ATOM 0 HB3 CYS A 29 6.644 2.401 -20.537 1.00 41.25 H new ATOM 415 N ARG A 30 7.922 -0.572 -21.047 1.00 51.20 N ATOM 416 CA ARG A 30 8.632 -1.117 -22.198 1.00 20.03 C ATOM 417 C ARG A 30 8.526 -0.179 -23.397 1.00 33.15 C ATOM 418 O ARG A 30 9.037 0.941 -23.368 1.00 73.42 O ATOM 419 CB ARG A 30 8.074 -2.494 -22.563 1.00 10.23 C ATOM 420 CG ARG A 30 8.740 -3.638 -21.816 1.00 73.32 C ATOM 421 CD ARG A 30 8.277 -4.989 -22.340 1.00 43.12 C ATOM 422 NE ARG A 30 6.823 -5.117 -22.315 1.00 53.23 N ATOM 423 CZ ARG A 30 6.158 -6.073 -22.955 1.00 10.31 C ATOM 424 NH1 ARG A 30 6.814 -6.980 -23.665 1.00 42.43 N ATOM 425 NH2 ARG A 30 4.834 -6.123 -22.884 1.00 51.10 N ATOM 0 H ARG A 30 7.074 -1.079 -20.796 1.00 51.20 H new ATOM 0 HA ARG A 30 9.684 -1.218 -21.930 1.00 20.03 H new ATOM 0 HB2 ARG A 30 7.004 -2.510 -22.356 1.00 10.23 H new ATOM 0 HB3 ARG A 30 8.193 -2.653 -23.635 1.00 10.23 H new ATOM 0 HG2 ARG A 30 9.822 -3.559 -21.917 1.00 73.32 H new ATOM 0 HG3 ARG A 30 8.512 -3.561 -20.753 1.00 73.32 H new ATOM 0 HD2 ARG A 30 8.635 -5.124 -23.361 1.00 43.12 H new ATOM 0 HD3 ARG A 30 8.721 -5.782 -21.739 1.00 43.12 H new ATOM 0 HE ARG A 30 6.288 -4.435 -21.777 1.00 53.23 H new ATOM 0 HH11 ARG A 30 7.832 -6.945 -23.721 1.00 42.43 H new ATOM 0 HH12 ARG A 30 6.301 -7.713 -24.155 1.00 42.43 H new ATOM 0 HH21 ARG A 30 4.326 -5.427 -22.338 1.00 51.10 H new ATOM 0 HH22 ARG A 30 4.324 -6.857 -23.376 1.00 51.10 H new TER 439 ARG A 30