USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 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+ 137:sc= 0.058 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.834 K(o=-0.83,f=-0.14) 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+ -153:sc= 0 (180deg=-0.0669) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.258 -0.956 0.826 1.00 11.12 N ATOM 2 CA PHE A 1 2.227 -0.707 -0.610 1.00 43.42 C ATOM 3 C PHE A 1 2.464 -1.996 -1.391 1.00 42.02 C ATOM 4 O PHE A 1 2.836 -3.021 -0.820 1.00 35.12 O ATOM 5 CB PHE A 1 3.282 0.335 -0.991 1.00 73.32 C ATOM 6 CG PHE A 1 2.707 1.692 -1.281 1.00 33.25 C ATOM 7 CD1 PHE A 1 1.942 2.352 -0.332 1.00 24.41 C ATOM 8 CD2 PHE A 1 2.930 2.307 -2.502 1.00 2.44 C ATOM 9 CE1 PHE A 1 1.412 3.601 -0.595 1.00 21.32 C ATOM 10 CE2 PHE A 1 2.403 3.556 -2.770 1.00 10.40 C ATOM 11 CZ PHE A 1 1.642 4.203 -1.816 1.00 11.30 C ATOM 0 H1 PHE A 1 2.799 -0.203 1.297 1.00 11.12 H new ATOM 0 H2 PHE A 1 1.287 -0.969 1.197 1.00 11.12 H new ATOM 0 H3 PHE A 1 2.711 -1.874 1.009 1.00 11.12 H new ATOM 0 HA PHE A 1 1.239 -0.325 -0.866 1.00 43.42 H new ATOM 0 HB2 PHE A 1 4.005 0.421 -0.180 1.00 73.32 H new ATOM 0 HB3 PHE A 1 3.827 -0.015 -1.868 1.00 73.32 H new ATOM 0 HD1 PHE A 1 1.758 1.885 0.624 1.00 24.41 H new ATOM 0 HD2 PHE A 1 3.522 1.805 -3.253 1.00 2.44 H new ATOM 0 HE1 PHE A 1 0.819 4.105 0.153 1.00 21.32 H new ATOM 0 HE2 PHE A 1 2.586 4.026 -3.725 1.00 10.40 H new ATOM 0 HZ PHE A 1 1.228 5.178 -2.025 1.00 11.30 H new ATOM 21 N SER A 2 2.246 -1.936 -2.701 1.00 30.00 N ATOM 22 CA SER A 2 2.431 -3.099 -3.561 1.00 21.23 C ATOM 23 C SER A 2 2.413 -2.696 -5.032 1.00 3.51 C ATOM 24 O SER A 2 1.458 -2.081 -5.508 1.00 21.21 O ATOM 25 CB SER A 2 1.340 -4.137 -3.292 1.00 20.42 C ATOM 26 OG SER A 2 1.885 -5.444 -3.221 1.00 42.55 O ATOM 0 H SER A 2 1.941 -1.094 -3.190 1.00 30.00 H new ATOM 0 HA SER A 2 3.403 -3.536 -3.334 1.00 21.23 H new ATOM 0 HB2 SER A 2 0.831 -3.901 -2.357 1.00 20.42 H new ATOM 0 HB3 SER A 2 0.591 -4.095 -4.082 1.00 20.42 H new ATOM 0 HG SER A 2 1.168 -6.089 -3.047 1.00 42.55 H new ATOM 32 N CYS A 3 3.477 -3.045 -5.748 1.00 32.33 N ATOM 33 CA CYS A 3 3.586 -2.720 -7.165 1.00 21.33 C ATOM 34 C CYS A 3 2.497 -3.423 -7.970 1.00 15.05 C ATOM 35 O CYS A 3 2.622 -4.600 -8.308 1.00 50.15 O ATOM 36 CB CYS A 3 4.965 -3.118 -7.696 1.00 34.22 C ATOM 37 SG CYS A 3 5.385 -2.374 -9.305 1.00 11.15 S ATOM 0 H CYS A 3 4.276 -3.553 -5.370 1.00 32.33 H new ATOM 0 HA CYS A 3 3.458 -1.643 -7.276 1.00 21.33 H new ATOM 0 HB2 CYS A 3 5.721 -2.829 -6.966 1.00 34.22 H new ATOM 0 HB3 CYS A 3 5.008 -4.203 -7.787 1.00 34.22 H new ATOM 42 N ASP A 4 1.429 -2.693 -8.272 1.00 34.11 N ATOM 43 CA ASP A 4 0.317 -3.245 -9.038 1.00 2.01 C ATOM 44 C ASP A 4 0.654 -3.295 -10.525 1.00 10.10 C ATOM 45 O ASP A 4 0.799 -2.259 -11.175 1.00 11.24 O ATOM 46 CB ASP A 4 -0.946 -2.412 -8.816 1.00 73.12 C ATOM 47 CG ASP A 4 -1.867 -3.022 -7.778 1.00 31.23 C ATOM 48 OD1 ASP A 4 -1.490 -3.039 -6.587 1.00 33.20 O ATOM 49 OD2 ASP A 4 -2.965 -3.482 -8.156 1.00 2.25 O ATOM 0 H ASP A 4 1.309 -1.718 -7.998 1.00 34.11 H new ATOM 0 HA ASP A 4 0.137 -4.262 -8.690 1.00 2.01 H new ATOM 0 HB2 ASP A 4 -0.664 -1.407 -8.502 1.00 73.12 H new ATOM 0 HB3 ASP A 4 -1.482 -2.312 -9.760 1.00 73.12 H new ATOM 54 N HIS A 5 0.778 -4.506 -11.058 1.00 63.31 N ATOM 55 CA HIS A 5 1.099 -4.691 -12.469 1.00 32.41 C ATOM 56 C HIS A 5 0.024 -4.070 -13.356 1.00 64.02 C ATOM 57 O HIS A 5 0.300 -3.653 -14.481 1.00 55.31 O ATOM 58 CB HIS A 5 1.244 -6.179 -12.790 1.00 31.33 C ATOM 59 CG HIS A 5 1.920 -6.447 -14.099 1.00 41.41 C ATOM 60 ND1 HIS A 5 3.191 -6.973 -14.196 1.00 51.02 N ATOM 61 CD2 HIS A 5 1.494 -6.259 -15.370 1.00 41.31 C ATOM 62 CE1 HIS A 5 3.518 -7.096 -15.470 1.00 50.32 C ATOM 63 NE2 HIS A 5 2.505 -6.670 -16.203 1.00 43.44 N ATOM 0 H HIS A 5 0.661 -5.374 -10.535 1.00 63.31 H new ATOM 0 HA HIS A 5 2.046 -4.190 -12.670 1.00 32.41 H new ATOM 0 HB2 HIS A 5 1.810 -6.661 -11.993 1.00 31.33 H new ATOM 0 HB3 HIS A 5 0.255 -6.638 -12.801 1.00 31.33 H new ATOM 0 HD2 HIS A 5 0.537 -5.860 -15.672 1.00 41.31 H new ATOM 0 HE1 HIS A 5 4.454 -7.480 -15.848 1.00 50.32 H new ATOM 0 HE2 HIS A 5 2.478 -6.650 -17.222 1.00 43.44 H new ATOM 71 N SER A 6 -1.200 -4.013 -12.843 1.00 12.24 N ATOM 72 CA SER A 6 -2.317 -3.447 -13.590 1.00 40.31 C ATOM 73 C SER A 6 -2.144 -1.941 -13.768 1.00 61.44 C ATOM 74 O SER A 6 -2.122 -1.437 -14.891 1.00 11.34 O ATOM 75 CB SER A 6 -3.637 -3.738 -12.874 1.00 73.45 C ATOM 76 OG SER A 6 -3.833 -5.133 -12.713 1.00 42.42 O ATOM 0 H SER A 6 -1.444 -4.352 -11.912 1.00 12.24 H new ATOM 0 HA SER A 6 -2.336 -3.913 -14.575 1.00 40.31 H new ATOM 0 HB2 SER A 6 -3.640 -3.252 -11.898 1.00 73.45 H new ATOM 0 HB3 SER A 6 -4.464 -3.315 -13.443 1.00 73.45 H new ATOM 0 HG SER A 6 -4.683 -5.293 -12.251 1.00 42.42 H new ATOM 82 N ALA A 7 -2.021 -1.230 -12.653 1.00 12.04 N ATOM 83 CA ALA A 7 -1.848 0.217 -12.684 1.00 70.03 C ATOM 84 C ALA A 7 -0.702 0.613 -13.609 1.00 61.52 C ATOM 85 O ALA A 7 -0.845 1.506 -14.445 1.00 23.23 O ATOM 86 CB ALA A 7 -1.604 0.750 -11.280 1.00 41.24 C ATOM 0 H ALA A 7 -2.038 -1.633 -11.716 1.00 12.04 H new ATOM 0 HA ALA A 7 -2.765 0.659 -13.074 1.00 70.03 H new ATOM 0 HB1 ALA A 7 -1.477 1.832 -11.319 1.00 41.24 H new ATOM 0 HB2 ALA A 7 -2.456 0.507 -10.645 1.00 41.24 H new ATOM 0 HB3 ALA A 7 -0.704 0.293 -10.869 1.00 41.24 H new ATOM 92 N CYS A 8 0.435 -0.057 -13.454 1.00 63.23 N ATOM 93 CA CYS A 8 1.607 0.225 -14.274 1.00 62.24 C ATOM 94 C CYS A 8 1.345 -0.124 -15.737 1.00 33.55 C ATOM 95 O CYS A 8 1.649 0.658 -16.636 1.00 72.24 O ATOM 96 CB CYS A 8 2.816 -0.560 -13.760 1.00 50.44 C ATOM 97 SG CYS A 8 3.360 -0.077 -12.090 1.00 71.10 S ATOM 0 H CYS A 8 0.570 -0.799 -12.768 1.00 63.23 H new ATOM 0 HA CYS A 8 1.819 1.292 -14.206 1.00 62.24 H new ATOM 0 HB2 CYS A 8 2.572 -1.622 -13.758 1.00 50.44 H new ATOM 0 HB3 CYS A 8 3.645 -0.425 -14.454 1.00 50.44 H new ATOM 102 N ALA A 9 0.778 -1.305 -15.965 1.00 13.34 N ATOM 103 CA ALA A 9 0.472 -1.757 -17.316 1.00 50.11 C ATOM 104 C ALA A 9 -0.321 -0.703 -18.081 1.00 73.13 C ATOM 105 O ALA A 9 0.008 -0.368 -19.219 1.00 62.32 O ATOM 106 CB ALA A 9 -0.296 -3.070 -17.272 1.00 42.33 C ATOM 0 H ALA A 9 0.522 -1.965 -15.231 1.00 13.34 H new ATOM 0 HA ALA A 9 1.414 -1.917 -17.841 1.00 50.11 H new ATOM 0 HB1 ALA A 9 -0.518 -3.396 -18.288 1.00 42.33 H new ATOM 0 HB2 ALA A 9 0.307 -3.828 -16.771 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -1.228 -2.928 -16.725 1.00 42.33 H new ATOM 112 N VAL A 10 -1.369 -0.184 -17.450 1.00 13.33 N ATOM 113 CA VAL A 10 -2.210 0.833 -18.071 1.00 62.21 C ATOM 114 C VAL A 10 -1.466 2.157 -18.201 1.00 65.13 C ATOM 115 O VAL A 10 -1.462 2.777 -19.265 1.00 70.31 O ATOM 116 CB VAL A 10 -3.503 1.060 -17.266 1.00 52.44 C ATOM 117 CG1 VAL A 10 -4.376 2.107 -17.943 1.00 20.43 C ATOM 118 CG2 VAL A 10 -4.261 -0.248 -17.095 1.00 4.42 C ATOM 0 H VAL A 10 -1.656 -0.451 -16.508 1.00 13.33 H new ATOM 0 HA VAL A 10 -2.469 0.466 -19.064 1.00 62.21 H new ATOM 0 HB VAL A 10 -3.234 1.429 -16.276 1.00 52.44 H new ATOM 0 HG11 VAL A 10 -5.285 2.254 -17.360 1.00 20.43 H new ATOM 0 HG12 VAL A 10 -3.830 3.048 -18.009 1.00 20.43 H new ATOM 0 HG13 VAL A 10 -4.638 1.769 -18.946 1.00 20.43 H new ATOM 0 HG21 VAL A 10 -5.172 -0.069 -16.524 1.00 4.42 H new ATOM 0 HG22 VAL A 10 -4.520 -0.649 -18.075 1.00 4.42 H new ATOM 0 HG23 VAL A 10 -3.635 -0.965 -16.564 1.00 4.42 H new ATOM 128 N ARG A 11 -0.835 2.585 -17.112 1.00 74.22 N ATOM 129 CA ARG A 11 -0.088 3.836 -17.104 1.00 43.32 C ATOM 130 C ARG A 11 1.023 3.813 -18.151 1.00 32.25 C ATOM 131 O ARG A 11 1.501 4.860 -18.587 1.00 62.04 O ATOM 132 CB ARG A 11 0.508 4.090 -15.718 1.00 41.33 C ATOM 133 CG ARG A 11 1.317 5.374 -15.629 1.00 60.00 C ATOM 134 CD ARG A 11 1.703 5.690 -14.193 1.00 5.23 C ATOM 135 NE ARG A 11 2.980 5.084 -13.823 1.00 51.12 N ATOM 136 CZ ARG A 11 3.704 5.475 -12.781 1.00 23.45 C ATOM 137 NH1 ARG A 11 3.280 6.465 -12.008 1.00 20.12 N ATOM 138 NH2 ARG A 11 4.856 4.874 -12.509 1.00 33.43 N ATOM 0 H ARG A 11 -0.827 2.083 -16.224 1.00 74.22 H new ATOM 0 HA ARG A 11 -0.778 4.644 -17.349 1.00 43.32 H new ATOM 0 HB2 ARG A 11 -0.299 4.127 -14.986 1.00 41.33 H new ATOM 0 HB3 ARG A 11 1.146 3.249 -15.446 1.00 41.33 H new ATOM 0 HG2 ARG A 11 2.217 5.281 -16.237 1.00 60.00 H new ATOM 0 HG3 ARG A 11 0.737 6.200 -16.041 1.00 60.00 H new ATOM 0 HD2 ARG A 11 1.764 6.771 -14.063 1.00 5.23 H new ATOM 0 HD3 ARG A 11 0.923 5.331 -13.521 1.00 5.23 H new ATOM 0 HE ARG A 11 3.335 4.319 -14.397 1.00 51.12 H new ATOM 0 HH11 ARG A 11 2.395 6.929 -12.213 1.00 20.12 H new ATOM 0 HH12 ARG A 11 3.839 6.763 -11.208 1.00 20.12 H new ATOM 0 HH21 ARG A 11 5.185 4.111 -13.101 1.00 33.43 H new ATOM 0 HH22 ARG A 11 5.412 5.175 -11.708 1.00 33.43 H new ATOM 152 N CYS A 12 1.429 2.612 -18.548 1.00 31.41 N ATOM 153 CA CYS A 12 2.483 2.450 -19.542 1.00 3.33 C ATOM 154 C CYS A 12 1.909 2.484 -20.955 1.00 14.31 C ATOM 155 O CYS A 12 2.386 3.228 -21.813 1.00 74.34 O ATOM 156 CB CYS A 12 3.230 1.134 -19.314 1.00 41.55 C ATOM 157 SG CYS A 12 4.420 1.183 -17.936 1.00 13.23 S ATOM 0 H CYS A 12 1.044 1.736 -18.196 1.00 31.41 H new ATOM 0 HA CYS A 12 3.181 3.280 -19.433 1.00 3.33 H new ATOM 0 HB2 CYS A 12 2.503 0.344 -19.124 1.00 41.55 H new ATOM 0 HB3 CYS A 12 3.760 0.866 -20.228 1.00 41.55 H new ATOM 162 N LEU A 13 0.882 1.675 -21.189 1.00 55.13 N ATOM 163 CA LEU A 13 0.240 1.612 -22.498 1.00 64.12 C ATOM 164 C LEU A 13 -0.379 2.956 -22.867 1.00 3.33 C ATOM 165 O LEU A 13 -0.539 3.275 -24.044 1.00 43.15 O ATOM 166 CB LEU A 13 -0.833 0.523 -22.510 1.00 35.41 C ATOM 167 CG LEU A 13 -2.261 0.984 -22.214 1.00 40.25 C ATOM 168 CD1 LEU A 13 -2.964 1.400 -23.497 1.00 43.44 C ATOM 169 CD2 LEU A 13 -3.042 -0.115 -21.509 1.00 63.11 C ATOM 0 H LEU A 13 0.476 1.053 -20.490 1.00 55.13 H new ATOM 0 HA LEU A 13 1.003 1.370 -23.238 1.00 64.12 H new ATOM 0 HB2 LEU A 13 -0.823 0.042 -23.488 1.00 35.41 H new ATOM 0 HB3 LEU A 13 -0.559 -0.237 -21.778 1.00 35.41 H new ATOM 0 HG LEU A 13 -2.213 1.849 -21.553 1.00 40.25 H new ATOM 0 HD11 LEU A 13 -3.979 1.725 -23.267 1.00 43.44 H new ATOM 0 HD12 LEU A 13 -2.417 2.220 -23.962 1.00 43.44 H new ATOM 0 HD13 LEU A 13 -3.001 0.553 -24.183 1.00 43.44 H new ATOM 0 HD21 LEU A 13 -4.055 0.231 -21.307 1.00 63.11 H new ATOM 0 HD22 LEU A 13 -3.081 -0.999 -22.145 1.00 63.11 H new ATOM 0 HD23 LEU A 13 -2.550 -0.366 -20.569 1.00 63.11 H new ATOM 181 N ALA A 14 -0.723 3.742 -21.851 1.00 71.43 N ATOM 182 CA ALA A 14 -1.320 5.053 -22.069 1.00 14.35 C ATOM 183 C ALA A 14 -0.254 6.097 -22.384 1.00 21.23 C ATOM 184 O ALA A 14 -0.540 7.121 -23.003 1.00 64.25 O ATOM 185 CB ALA A 14 -2.129 5.473 -20.850 1.00 2.41 C ATOM 0 H ALA A 14 -0.598 3.493 -20.870 1.00 71.43 H new ATOM 0 HA ALA A 14 -1.987 4.983 -22.928 1.00 14.35 H new ATOM 0 HB1 ALA A 14 -2.570 6.454 -21.026 1.00 2.41 H new ATOM 0 HB2 ALA A 14 -2.921 4.746 -20.671 1.00 2.41 H new ATOM 0 HB3 ALA A 14 -1.476 5.520 -19.978 1.00 2.41 H new ATOM 191 N GLN A 15 0.974 5.830 -21.952 1.00 65.32 N ATOM 192 CA GLN A 15 2.083 6.747 -22.188 1.00 12.42 C ATOM 193 C GLN A 15 2.838 6.374 -23.459 1.00 21.30 C ATOM 194 O GLN A 15 3.973 6.803 -23.667 1.00 61.10 O ATOM 195 CB GLN A 15 3.038 6.744 -20.993 1.00 40.22 C ATOM 196 CG GLN A 15 2.985 8.020 -20.168 1.00 41.14 C ATOM 197 CD GLN A 15 4.148 8.140 -19.203 1.00 71.22 C ATOM 198 OE1 GLN A 15 5.071 8.926 -19.420 1.00 31.35 O ATOM 199 NE2 GLN A 15 4.109 7.359 -18.130 1.00 25.02 N ATOM 0 H GLN A 15 1.226 4.987 -21.437 1.00 65.32 H new ATOM 0 HA GLN A 15 1.672 7.749 -22.313 1.00 12.42 H new ATOM 0 HB2 GLN A 15 2.800 5.896 -20.351 1.00 40.22 H new ATOM 0 HB3 GLN A 15 4.056 6.596 -21.353 1.00 40.22 H new ATOM 0 HG2 GLN A 15 2.983 8.881 -20.837 1.00 41.14 H new ATOM 0 HG3 GLN A 15 2.050 8.048 -19.609 1.00 41.14 H new ATOM 0 HE21 GLN A 15 3.324 6.723 -17.991 1.00 25.02 H new ATOM 0 HE22 GLN A 15 4.864 7.396 -17.445 1.00 25.02 H new ATOM 208 N ARG A 16 2.201 5.571 -24.306 1.00 2.53 N ATOM 209 CA ARG A 16 2.814 5.139 -25.556 1.00 31.32 C ATOM 210 C ARG A 16 4.057 4.295 -25.289 1.00 32.15 C ATOM 211 O ARG A 16 5.133 4.571 -25.820 1.00 35.21 O ATOM 212 CB ARG A 16 3.182 6.350 -26.414 1.00 52.23 C ATOM 213 CG ARG A 16 2.061 7.369 -26.542 1.00 42.11 C ATOM 214 CD ARG A 16 1.823 7.756 -27.993 1.00 42.52 C ATOM 215 NE ARG A 16 0.477 8.282 -28.206 1.00 4.33 N ATOM 216 CZ ARG A 16 0.118 9.525 -27.903 1.00 75.41 C ATOM 217 NH1 ARG A 16 0.999 10.364 -27.378 1.00 11.41 N ATOM 218 NH2 ARG A 16 -1.126 9.929 -28.126 1.00 54.31 N ATOM 0 H ARG A 16 1.261 5.207 -24.149 1.00 2.53 H new ATOM 0 HA ARG A 16 2.089 4.528 -26.094 1.00 31.32 H new ATOM 0 HB2 ARG A 16 4.057 6.837 -25.984 1.00 52.23 H new ATOM 0 HB3 ARG A 16 3.465 6.007 -27.409 1.00 52.23 H new ATOM 0 HG2 ARG A 16 1.144 6.958 -26.119 1.00 42.11 H new ATOM 0 HG3 ARG A 16 2.309 8.259 -25.963 1.00 42.11 H new ATOM 0 HD2 ARG A 16 2.556 8.504 -28.293 1.00 42.52 H new ATOM 0 HD3 ARG A 16 1.977 6.885 -28.630 1.00 42.52 H new ATOM 0 HE ARG A 16 -0.225 7.662 -28.609 1.00 4.33 H new ATOM 0 HH11 ARG A 16 1.956 10.056 -27.205 1.00 11.41 H new ATOM 0 HH12 ARG A 16 0.720 11.317 -27.147 1.00 11.41 H new ATOM 0 HH21 ARG A 16 -1.807 9.285 -28.530 1.00 54.31 H new ATOM 0 HH22 ARG A 16 -1.402 10.883 -27.893 1.00 54.31 H new ATOM 232 N ARG A 17 3.901 3.266 -24.461 1.00 52.44 N ATOM 233 CA ARG A 17 5.010 2.384 -24.122 1.00 64.42 C ATOM 234 C ARG A 17 4.601 0.920 -24.256 1.00 20.21 C ATOM 235 O ARG A 17 5.289 0.024 -23.766 1.00 61.11 O ATOM 236 CB ARG A 17 5.494 2.661 -22.698 1.00 13.14 C ATOM 237 CG ARG A 17 5.712 4.137 -22.405 1.00 62.41 C ATOM 238 CD ARG A 17 6.791 4.728 -23.299 1.00 22.23 C ATOM 239 NE ARG A 17 7.939 5.203 -22.530 1.00 54.23 N ATOM 240 CZ ARG A 17 7.928 6.317 -21.807 1.00 11.22 C ATOM 241 NH1 ARG A 17 6.835 7.066 -21.753 1.00 43.20 N ATOM 242 NH2 ARG A 17 9.012 6.684 -21.135 1.00 32.43 N ATOM 0 H ARG A 17 3.017 3.024 -24.013 1.00 52.44 H new ATOM 0 HA ARG A 17 5.824 2.581 -24.819 1.00 64.42 H new ATOM 0 HB2 ARG A 17 4.765 2.263 -21.992 1.00 13.14 H new ATOM 0 HB3 ARG A 17 6.428 2.124 -22.530 1.00 13.14 H new ATOM 0 HG2 ARG A 17 4.778 4.680 -22.552 1.00 62.41 H new ATOM 0 HG3 ARG A 17 5.994 4.264 -21.360 1.00 62.41 H new ATOM 0 HD2 ARG A 17 7.121 3.975 -24.015 1.00 22.23 H new ATOM 0 HD3 ARG A 17 6.373 5.554 -23.874 1.00 22.23 H new ATOM 0 HE ARG A 17 8.795 4.649 -22.549 1.00 54.23 H new ATOM 0 HH11 ARG A 17 6.000 6.787 -22.268 1.00 43.20 H new ATOM 0 HH12 ARG A 17 6.830 7.921 -21.197 1.00 43.20 H new ATOM 0 HH21 ARG A 17 9.855 6.110 -21.174 1.00 32.43 H new ATOM 0 HH22 ARG A 17 9.003 7.540 -20.580 1.00 32.43 H new ATOM 256 N LYS A 18 3.476 0.684 -24.922 1.00 13.02 N ATOM 257 CA LYS A 18 2.974 -0.670 -25.121 1.00 75.23 C ATOM 258 C LYS A 18 2.896 -1.423 -23.797 1.00 4.43 C ATOM 259 O LYS A 18 3.038 -2.644 -23.756 1.00 44.12 O ATOM 260 CB LYS A 18 3.872 -1.430 -26.100 1.00 74.21 C ATOM 261 CG LYS A 18 3.106 -2.130 -27.210 1.00 23.12 C ATOM 262 CD LYS A 18 4.037 -2.615 -28.309 1.00 32.22 C ATOM 263 CE LYS A 18 3.276 -3.359 -29.396 1.00 13.15 C ATOM 264 NZ LYS A 18 3.374 -2.670 -30.712 1.00 53.10 N ATOM 0 H LYS A 18 2.894 1.414 -25.333 1.00 13.02 H new ATOM 0 HA LYS A 18 1.969 -0.600 -25.538 1.00 75.23 H new ATOM 0 HB2 LYS A 18 4.583 -0.733 -26.544 1.00 74.21 H new ATOM 0 HB3 LYS A 18 4.453 -2.169 -25.548 1.00 74.21 H new ATOM 0 HG2 LYS A 18 2.557 -2.976 -26.797 1.00 23.12 H new ATOM 0 HG3 LYS A 18 2.369 -1.447 -27.632 1.00 23.12 H new ATOM 0 HD2 LYS A 18 4.560 -1.764 -28.746 1.00 32.22 H new ATOM 0 HD3 LYS A 18 4.796 -3.270 -27.881 1.00 32.22 H new ATOM 0 HE2 LYS A 18 3.669 -4.372 -29.486 1.00 13.15 H new ATOM 0 HE3 LYS A 18 2.228 -3.448 -29.110 1.00 13.15 H new ATOM 0 HZ1 LYS A 18 2.843 -3.208 -31.426 1.00 53.10 H new ATOM 0 HZ2 LYS A 18 2.976 -1.712 -30.633 1.00 53.10 H new ATOM 0 HZ3 LYS A 18 4.372 -2.608 -30.998 1.00 53.10 H new ATOM 278 N GLY A 19 2.669 -0.685 -22.714 1.00 52.42 N ATOM 279 CA GLY A 19 2.575 -1.300 -21.403 1.00 43.12 C ATOM 280 C GLY A 19 3.935 -1.549 -20.781 1.00 41.23 C ATOM 281 O GLY A 19 4.964 -1.218 -21.369 1.00 1.24 O ATOM 0 H GLY A 19 2.549 0.328 -22.722 1.00 52.42 H new ATOM 0 HA2 GLY A 19 1.990 -0.658 -20.745 1.00 43.12 H new ATOM 0 HA3 GLY A 19 2.038 -2.245 -21.486 1.00 43.12 H new ATOM 285 N GLY A 20 3.940 -2.133 -19.587 1.00 20.21 N ATOM 286 CA GLY A 20 5.189 -2.414 -18.904 1.00 22.42 C ATOM 287 C GLY A 20 5.069 -3.566 -17.926 1.00 34.04 C ATOM 288 O GLY A 20 4.251 -4.468 -18.114 1.00 5.44 O ATOM 0 H GLY A 20 3.101 -2.417 -19.080 1.00 20.21 H new ATOM 0 HA2 GLY A 20 5.958 -2.646 -19.641 1.00 22.42 H new ATOM 0 HA3 GLY A 20 5.517 -1.522 -18.371 1.00 22.42 H new ATOM 292 N LYS A 21 5.885 -3.538 -16.878 1.00 64.41 N ATOM 293 CA LYS A 21 5.868 -4.588 -15.866 1.00 1.32 C ATOM 294 C LYS A 21 6.502 -4.101 -14.567 1.00 1.14 C ATOM 295 O LYS A 21 7.269 -3.138 -14.561 1.00 41.40 O ATOM 296 CB LYS A 21 6.608 -5.827 -16.374 1.00 22.12 C ATOM 297 CG LYS A 21 7.959 -5.517 -16.995 1.00 3.15 C ATOM 298 CD LYS A 21 7.962 -5.790 -18.489 1.00 61.03 C ATOM 299 CE LYS A 21 9.340 -6.211 -18.976 1.00 60.34 C ATOM 300 NZ LYS A 21 9.303 -6.718 -20.376 1.00 75.21 N ATOM 0 H LYS A 21 6.567 -2.799 -16.707 1.00 64.41 H new ATOM 0 HA LYS A 21 4.829 -4.850 -15.667 1.00 1.32 H new ATOM 0 HB2 LYS A 21 6.749 -6.521 -15.545 1.00 22.12 H new ATOM 0 HB3 LYS A 21 5.986 -6.334 -17.112 1.00 22.12 H new ATOM 0 HG2 LYS A 21 8.212 -4.472 -16.815 1.00 3.15 H new ATOM 0 HG3 LYS A 21 8.729 -6.119 -16.513 1.00 3.15 H new ATOM 0 HD2 LYS A 21 7.239 -6.573 -18.718 1.00 61.03 H new ATOM 0 HD3 LYS A 21 7.643 -4.895 -19.024 1.00 61.03 H new ATOM 0 HE2 LYS A 21 10.022 -5.363 -18.915 1.00 60.34 H new ATOM 0 HE3 LYS A 21 9.736 -6.986 -18.320 1.00 60.34 H new ATOM 0 HZ1 LYS A 21 10.083 -7.390 -20.523 1.00 75.21 H new ATOM 0 HZ2 LYS A 21 8.396 -7.198 -20.548 1.00 75.21 H new ATOM 0 HZ3 LYS A 21 9.403 -5.921 -21.037 1.00 75.21 H new ATOM 314 N CYS A 22 6.178 -4.773 -13.467 1.00 62.33 N ATOM 315 CA CYS A 22 6.716 -4.410 -12.162 1.00 24.51 C ATOM 316 C CYS A 22 8.000 -5.182 -11.869 1.00 72.20 C ATOM 317 O CYS A 22 8.069 -6.394 -12.073 1.00 64.45 O ATOM 318 CB CYS A 22 5.683 -4.684 -11.067 1.00 40.51 C ATOM 319 SG CYS A 22 4.736 -3.214 -10.555 1.00 50.14 S ATOM 0 H CYS A 22 5.545 -5.573 -13.454 1.00 62.33 H new ATOM 0 HA CYS A 22 6.948 -3.345 -12.176 1.00 24.51 H new ATOM 0 HB2 CYS A 22 4.988 -5.446 -11.420 1.00 40.51 H new ATOM 0 HB3 CYS A 22 6.193 -5.096 -10.196 1.00 40.51 H new ATOM 324 N LYS A 23 9.014 -4.471 -11.389 1.00 24.44 N ATOM 325 CA LYS A 23 10.296 -5.088 -11.065 1.00 53.45 C ATOM 326 C LYS A 23 10.750 -4.694 -9.664 1.00 24.34 C ATOM 327 O LYS A 23 11.394 -3.663 -9.476 1.00 51.34 O ATOM 328 CB LYS A 23 11.355 -4.677 -12.091 1.00 23.23 C ATOM 329 CG LYS A 23 12.686 -5.387 -11.908 1.00 13.13 C ATOM 330 CD LYS A 23 13.665 -5.030 -13.014 1.00 34.52 C ATOM 331 CE LYS A 23 14.955 -5.827 -12.894 1.00 51.12 C ATOM 332 NZ LYS A 23 16.149 -5.001 -13.225 1.00 21.11 N ATOM 0 H LYS A 23 8.974 -3.467 -11.215 1.00 24.44 H new ATOM 0 HA LYS A 23 10.169 -6.170 -11.095 1.00 53.45 H new ATOM 0 HB2 LYS A 23 10.978 -4.883 -13.093 1.00 23.23 H new ATOM 0 HB3 LYS A 23 11.515 -3.601 -12.025 1.00 23.23 H new ATOM 0 HG2 LYS A 23 13.113 -5.118 -10.942 1.00 13.13 H new ATOM 0 HG3 LYS A 23 12.526 -6.465 -11.897 1.00 13.13 H new ATOM 0 HD2 LYS A 23 13.206 -5.222 -13.984 1.00 34.52 H new ATOM 0 HD3 LYS A 23 13.889 -3.964 -12.973 1.00 34.52 H new ATOM 0 HE2 LYS A 23 15.050 -6.213 -11.879 1.00 51.12 H new ATOM 0 HE3 LYS A 23 14.913 -6.689 -13.560 1.00 51.12 H new ATOM 0 HZ1 LYS A 23 17.008 -5.580 -13.132 1.00 21.11 H new ATOM 0 HZ2 LYS A 23 16.070 -4.653 -14.202 1.00 21.11 H new ATOM 0 HZ3 LYS A 23 16.203 -4.193 -12.573 1.00 21.11 H new ATOM 346 N ASN A 24 10.412 -5.524 -8.682 1.00 64.41 N ATOM 347 CA ASN A 24 10.787 -5.263 -7.297 1.00 62.11 C ATOM 348 C ASN A 24 10.360 -3.861 -6.873 1.00 72.31 C ATOM 349 O ASN A 24 11.059 -3.190 -6.115 1.00 71.40 O ATOM 350 CB ASN A 24 12.298 -5.424 -7.117 1.00 31.34 C ATOM 351 CG ASN A 24 12.815 -6.725 -7.701 1.00 15.10 C ATOM 352 OD1 ASN A 24 13.518 -6.728 -8.712 1.00 34.34 O ATOM 353 ND2 ASN A 24 12.467 -7.838 -7.066 1.00 32.12 N ATOM 0 H ASN A 24 9.879 -6.383 -8.820 1.00 64.41 H new ATOM 0 HA ASN A 24 10.273 -5.987 -6.665 1.00 62.11 H new ATOM 0 HB2 ASN A 24 12.809 -4.587 -7.593 1.00 31.34 H new ATOM 0 HB3 ASN A 24 12.541 -5.384 -6.055 1.00 31.34 H new ATOM 0 HD21 ASN A 24 12.784 -8.743 -7.413 1.00 32.12 H new ATOM 0 HD22 ASN A 24 11.883 -7.788 -6.231 1.00 32.12 H new ATOM 360 N GLY A 25 9.205 -3.425 -7.368 1.00 22.20 N ATOM 361 CA GLY A 25 8.704 -2.106 -7.029 1.00 71.22 C ATOM 362 C GLY A 25 8.876 -1.112 -8.161 1.00 22.24 C ATOM 363 O GLY A 25 8.079 -0.186 -8.309 1.00 51.01 O ATOM 0 H GLY A 25 8.608 -3.962 -7.997 1.00 22.20 H new ATOM 0 HA2 GLY A 25 7.648 -2.177 -6.770 1.00 71.22 H new ATOM 0 HA3 GLY A 25 9.225 -1.739 -6.145 1.00 71.22 H new ATOM 367 N ASP A 26 9.920 -1.303 -8.959 1.00 43.14 N ATOM 368 CA ASP A 26 10.195 -0.415 -10.083 1.00 65.12 C ATOM 369 C ASP A 26 9.361 -0.803 -11.300 1.00 34.45 C ATOM 370 O ASP A 26 9.600 -1.836 -11.926 1.00 72.21 O ATOM 371 CB ASP A 26 11.683 -0.452 -10.437 1.00 51.33 C ATOM 372 CG ASP A 26 12.565 -0.046 -9.273 1.00 64.22 C ATOM 373 OD1 ASP A 26 12.409 1.089 -8.777 1.00 12.31 O ATOM 374 OD2 ASP A 26 13.412 -0.865 -8.858 1.00 11.43 O ATOM 0 H ASP A 26 10.590 -2.064 -8.849 1.00 43.14 H new ATOM 0 HA ASP A 26 9.924 0.599 -9.788 1.00 65.12 H new ATOM 0 HB2 ASP A 26 11.952 -1.458 -10.759 1.00 51.33 H new ATOM 0 HB3 ASP A 26 11.870 0.213 -11.280 1.00 51.33 H new ATOM 379 N CYS A 27 8.379 0.030 -11.628 1.00 4.22 N ATOM 380 CA CYS A 27 7.507 -0.225 -12.768 1.00 23.53 C ATOM 381 C CYS A 27 8.182 0.189 -14.072 1.00 73.14 C ATOM 382 O CYS A 27 8.211 1.369 -14.421 1.00 45.21 O ATOM 383 CB CYS A 27 6.185 0.526 -12.603 1.00 52.14 C ATOM 384 SG CYS A 27 4.921 -0.389 -11.663 1.00 62.43 S ATOM 0 H CYS A 27 8.167 0.888 -11.120 1.00 4.22 H new ATOM 0 HA CYS A 27 7.306 -1.296 -12.808 1.00 23.53 H new ATOM 0 HB2 CYS A 27 6.379 1.475 -12.102 1.00 52.14 H new ATOM 0 HB3 CYS A 27 5.788 0.762 -13.590 1.00 52.14 H new ATOM 389 N VAL A 28 8.722 -0.791 -14.790 1.00 3.12 N ATOM 390 CA VAL A 28 9.395 -0.529 -16.056 1.00 63.35 C ATOM 391 C VAL A 28 8.402 -0.509 -17.213 1.00 31.53 C ATOM 392 O VAL A 28 7.558 -1.398 -17.336 1.00 64.14 O ATOM 393 CB VAL A 28 10.480 -1.584 -16.344 1.00 60.31 C ATOM 394 CG1 VAL A 28 11.276 -1.208 -17.585 1.00 13.24 C ATOM 395 CG2 VAL A 28 11.397 -1.747 -15.141 1.00 41.53 C ATOM 0 H VAL A 28 8.706 -1.773 -14.516 1.00 3.12 H new ATOM 0 HA VAL A 28 9.865 0.450 -15.967 1.00 63.35 H new ATOM 0 HB VAL A 28 9.991 -2.540 -16.532 1.00 60.31 H new ATOM 0 HG11 VAL A 28 12.037 -1.965 -17.772 1.00 13.24 H new ATOM 0 HG12 VAL A 28 10.606 -1.148 -18.443 1.00 13.24 H new ATOM 0 HG13 VAL A 28 11.756 -0.241 -17.431 1.00 13.24 H new ATOM 0 HG21 VAL A 28 12.157 -2.496 -15.362 1.00 41.53 H new ATOM 0 HG22 VAL A 28 11.879 -0.795 -14.919 1.00 41.53 H new ATOM 0 HG23 VAL A 28 10.812 -2.067 -14.279 1.00 41.53 H new ATOM 405 N CYS A 29 8.507 0.510 -18.059 1.00 23.23 N ATOM 406 CA CYS A 29 7.619 0.647 -19.206 1.00 73.13 C ATOM 407 C CYS A 29 8.351 0.315 -20.504 1.00 15.24 C ATOM 408 O CYS A 29 9.347 0.952 -20.846 1.00 70.34 O ATOM 409 CB CYS A 29 7.055 2.068 -19.275 1.00 23.34 C ATOM 410 SG CYS A 29 5.645 2.363 -18.160 1.00 22.24 S ATOM 0 H CYS A 29 9.199 1.254 -17.971 1.00 23.23 H new ATOM 0 HA CYS A 29 6.796 -0.058 -19.083 1.00 73.13 H new ATOM 0 HB2 CYS A 29 7.849 2.775 -19.034 1.00 23.34 H new ATOM 0 HB3 CYS A 29 6.744 2.275 -20.299 1.00 23.34 H new ATOM 415 N ARG A 30 7.849 -0.685 -21.220 1.00 74.04 N ATOM 416 CA ARG A 30 8.455 -1.102 -22.479 1.00 75.11 C ATOM 417 C ARG A 30 8.247 -0.045 -23.559 1.00 54.34 C ATOM 418 O ARG A 30 9.195 0.612 -23.989 1.00 51.31 O ATOM 419 CB ARG A 30 7.864 -2.437 -22.937 1.00 15.14 C ATOM 420 CG ARG A 30 8.787 -3.622 -22.709 1.00 24.12 C ATOM 421 CD ARG A 30 8.601 -4.687 -23.778 1.00 64.12 C ATOM 422 NE ARG A 30 7.584 -5.666 -23.405 1.00 12.12 N ATOM 423 CZ ARG A 30 7.141 -6.614 -24.223 1.00 24.53 C ATOM 424 NH1 ARG A 30 7.625 -6.712 -25.453 1.00 40.13 N ATOM 425 NH2 ARG A 30 6.214 -7.468 -23.810 1.00 35.52 N ATOM 0 H ARG A 30 7.025 -1.222 -20.950 1.00 74.04 H new ATOM 0 HA ARG A 30 9.526 -1.223 -22.315 1.00 75.11 H new ATOM 0 HB2 ARG A 30 6.927 -2.610 -22.408 1.00 15.14 H new ATOM 0 HB3 ARG A 30 7.624 -2.373 -23.998 1.00 15.14 H new ATOM 0 HG2 ARG A 30 9.823 -3.283 -22.708 1.00 24.12 H new ATOM 0 HG3 ARG A 30 8.592 -4.053 -21.727 1.00 24.12 H new ATOM 0 HD2 ARG A 30 8.319 -4.212 -24.718 1.00 64.12 H new ATOM 0 HD3 ARG A 30 9.549 -5.197 -23.950 1.00 64.12 H new ATOM 0 HE ARG A 30 7.192 -5.619 -22.464 1.00 12.12 H new ATOM 0 HH11 ARG A 30 8.340 -6.058 -25.773 1.00 40.13 H new ATOM 0 HH12 ARG A 30 7.283 -7.441 -26.079 1.00 40.13 H new ATOM 0 HH21 ARG A 30 5.841 -7.397 -22.863 1.00 35.52 H new ATOM 0 HH22 ARG A 30 5.874 -8.196 -24.439 1.00 35.52 H new TER 439 ARG A 30