USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ -167:sc= 0.414 (180deg=0.231) USER MOD Single : A 2 ASN : amide:sc= 0.653 K(o=0.65,f=-4.2!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -159:sc= -0.152 (180deg=-0.755) USER MOD Single : A 14 THR OG1 : rot -63:sc= -0.0706 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.775 K(o=0.78,f=-4.9!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.519 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.542 -0.955 -5.783 1.00 10.97 N ATOM 2 CA GLU A 1 10.496 -0.706 -4.680 1.00 10.49 C ATOM 3 C GLU A 1 9.895 0.240 -3.658 1.00 9.37 C ATOM 4 O GLU A 1 8.981 1.002 -3.968 1.00 9.20 O ATOM 5 CB GLU A 1 11.798 -0.106 -5.214 1.00 11.09 C ATOM 6 CG GLU A 1 12.431 -0.911 -6.334 1.00 11.64 C ATOM 7 CD GLU A 1 12.443 -2.391 -6.043 1.00 11.98 C ATOM 8 OE1 GLU A 1 11.455 -3.061 -6.395 1.00 12.27 O ATOM 9 OE2 GLU A 1 13.429 -2.885 -5.460 1.00 12.12 O ATOM 0 H1 GLU A 1 9.871 -1.761 -6.351 1.00 10.97 H new ATOM 0 H2 GLU A 1 8.604 -1.169 -5.389 1.00 10.97 H new ATOM 0 H3 GLU A 1 9.480 -0.110 -6.385 1.00 10.97 H new ATOM 0 HA GLU A 1 10.711 -1.663 -4.205 1.00 10.49 H new ATOM 0 HB2 GLU A 1 11.601 0.904 -5.572 1.00 11.09 H new ATOM 0 HB3 GLU A 1 12.511 -0.020 -4.394 1.00 11.09 H new ATOM 0 HG2 GLU A 1 11.886 -0.730 -7.261 1.00 11.64 H new ATOM 0 HG3 GLU A 1 13.453 -0.566 -6.493 1.00 11.64 H new ATOM 18 N ASN A 2 10.413 0.178 -2.440 1.00 8.78 N ATOM 19 CA ASN A 2 10.008 1.086 -1.382 1.00 7.79 C ATOM 20 C ASN A 2 11.229 1.780 -0.800 1.00 7.65 C ATOM 21 O ASN A 2 12.222 1.133 -0.466 1.00 8.01 O ATOM 22 CB ASN A 2 9.246 0.350 -0.266 1.00 7.44 C ATOM 23 CG ASN A 2 10.027 -0.803 0.353 1.00 7.71 C ATOM 24 OD1 ASN A 2 10.720 -1.551 -0.337 1.00 8.08 O ATOM 25 ND2 ASN A 2 9.937 -0.936 1.669 1.00 7.83 N ATOM 0 H ASN A 2 11.122 -0.500 -2.160 1.00 8.78 H new ATOM 0 HA ASN A 2 9.336 1.827 -1.816 1.00 7.79 H new ATOM 0 HB2 ASN A 2 8.988 1.063 0.517 1.00 7.44 H new ATOM 0 HB3 ASN A 2 8.309 -0.033 -0.670 1.00 7.44 H new ATOM 0 HD21 ASN A 2 10.452 -1.678 2.143 1.00 7.83 H new ATOM 0 HD22 ASN A 2 9.352 -0.297 2.207 1.00 7.83 H new ATOM 32 N PHE A 3 11.164 3.101 -0.709 1.00 7.41 N ATOM 33 CA PHE A 3 12.224 3.868 -0.066 1.00 7.58 C ATOM 34 C PHE A 3 12.282 3.533 1.420 1.00 7.13 C ATOM 35 O PHE A 3 13.347 3.560 2.034 1.00 7.38 O ATOM 36 CB PHE A 3 12.018 5.375 -0.272 1.00 7.90 C ATOM 37 CG PHE A 3 10.734 5.920 0.300 1.00 7.64 C ATOM 38 CD1 PHE A 3 9.543 5.784 -0.387 1.00 7.41 C ATOM 39 CD2 PHE A 3 10.724 6.574 1.524 1.00 7.93 C ATOM 40 CE1 PHE A 3 8.364 6.285 0.131 1.00 7.55 C ATOM 41 CE2 PHE A 3 9.548 7.078 2.049 1.00 8.05 C ATOM 42 CZ PHE A 3 8.366 6.932 1.350 1.00 7.90 C ATOM 0 H PHE A 3 10.393 3.663 -1.070 1.00 7.41 H new ATOM 0 HA PHE A 3 13.174 3.596 -0.527 1.00 7.58 H new ATOM 0 HB2 PHE A 3 12.855 5.907 0.179 1.00 7.90 H new ATOM 0 HB3 PHE A 3 12.043 5.588 -1.341 1.00 7.90 H new ATOM 0 HD1 PHE A 3 9.533 5.279 -1.342 1.00 7.41 H new ATOM 0 HD2 PHE A 3 11.646 6.691 2.074 1.00 7.93 H new ATOM 0 HE1 PHE A 3 7.441 6.170 -0.418 1.00 7.55 H new ATOM 0 HE2 PHE A 3 9.554 7.584 3.003 1.00 8.05 H new ATOM 0 HZ PHE A 3 7.445 7.323 1.756 1.00 7.90 H new ATOM 52 N SER A 4 11.122 3.209 1.976 1.00 6.78 N ATOM 53 CA SER A 4 11.009 2.765 3.356 1.00 6.66 C ATOM 54 C SER A 4 9.565 2.360 3.650 1.00 5.87 C ATOM 55 O SER A 4 9.151 1.236 3.355 1.00 6.04 O ATOM 56 CB SER A 4 11.474 3.856 4.336 1.00 7.24 C ATOM 57 OG SER A 4 11.440 3.386 5.673 1.00 7.87 O ATOM 0 H SER A 4 10.232 3.247 1.480 1.00 6.78 H new ATOM 0 HA SER A 4 11.660 1.902 3.494 1.00 6.66 H new ATOM 0 HB2 SER A 4 12.487 4.170 4.083 1.00 7.24 H new ATOM 0 HB3 SER A 4 10.835 4.734 4.239 1.00 7.24 H new ATOM 0 HG SER A 4 11.741 4.096 6.277 1.00 7.87 H new ATOM 63 N GLY A 5 8.783 3.288 4.184 1.00 5.33 N ATOM 64 CA GLY A 5 7.400 3.003 4.488 1.00 4.84 C ATOM 65 C GLY A 5 6.460 3.688 3.526 1.00 4.13 C ATOM 66 O GLY A 5 5.732 4.600 3.909 1.00 4.49 O ATOM 0 H GLY A 5 9.085 4.235 4.412 1.00 5.33 H new ATOM 0 HA2 GLY A 5 7.235 1.926 4.452 1.00 4.84 H new ATOM 0 HA3 GLY A 5 7.178 3.326 5.505 1.00 4.84 H new ATOM 70 N GLY A 6 6.492 3.269 2.274 1.00 3.56 N ATOM 71 CA GLY A 6 5.633 3.868 1.286 1.00 3.26 C ATOM 72 C GLY A 6 5.966 3.416 -0.107 1.00 2.41 C ATOM 73 O GLY A 6 7.114 3.101 -0.407 1.00 2.70 O ATOM 0 H GLY A 6 7.098 2.525 1.926 1.00 3.56 H new ATOM 0 HA2 GLY A 6 4.596 3.617 1.509 1.00 3.26 H new ATOM 0 HA3 GLY A 6 5.718 4.953 1.344 1.00 3.26 H new ATOM 77 N CYS A 7 4.947 3.350 -0.933 1.00 1.63 N ATOM 78 CA CYS A 7 5.114 3.117 -2.345 1.00 0.88 C ATOM 79 C CYS A 7 4.628 4.373 -3.063 1.00 0.58 C ATOM 80 O CYS A 7 4.630 5.455 -2.471 1.00 0.75 O ATOM 81 CB CYS A 7 4.333 1.867 -2.767 1.00 0.51 C ATOM 82 SG CYS A 7 4.636 1.319 -4.477 1.00 1.33 S ATOM 0 H CYS A 7 3.976 3.457 -0.641 1.00 1.63 H new ATOM 0 HA CYS A 7 6.156 2.930 -2.604 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.585 1.052 -2.089 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.268 2.063 -2.647 1.00 0.51 H new ATOM 87 N VAL A 8 4.201 4.259 -4.304 1.00 0.59 N ATOM 88 CA VAL A 8 3.771 5.432 -5.048 1.00 0.57 C ATOM 89 C VAL A 8 2.403 5.909 -4.569 1.00 0.57 C ATOM 90 O VAL A 8 1.749 5.224 -3.784 1.00 0.65 O ATOM 91 CB VAL A 8 3.758 5.144 -6.555 1.00 0.88 C ATOM 92 CG1 VAL A 8 5.149 4.727 -6.995 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.739 4.069 -6.903 1.00 0.96 C ATOM 0 H VAL A 8 4.141 3.379 -4.816 1.00 0.59 H new ATOM 0 HA VAL A 8 4.487 6.233 -4.864 1.00 0.57 H new ATOM 0 HB VAL A 8 3.466 6.051 -7.085 1.00 0.88 H new ATOM 0 HG11 VAL A 8 5.146 4.521 -8.065 1.00 1.16 H new ATOM 0 HG12 VAL A 8 5.854 5.531 -6.782 1.00 1.16 H new ATOM 0 HG13 VAL A 8 5.448 3.829 -6.454 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.754 3.888 -7.978 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.988 3.148 -6.376 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.744 4.400 -6.605 1.00 0.96 H new ATOM 103 N ALA A 9 1.987 7.088 -5.025 1.00 0.73 N ATOM 104 CA ALA A 9 0.740 7.701 -4.570 1.00 0.90 C ATOM 105 C ALA A 9 -0.457 6.769 -4.762 1.00 0.93 C ATOM 106 O ALA A 9 -0.872 6.499 -5.889 1.00 1.91 O ATOM 107 CB ALA A 9 0.507 9.019 -5.299 1.00 1.18 C ATOM 0 H ALA A 9 2.498 7.641 -5.713 1.00 0.73 H new ATOM 0 HA ALA A 9 0.837 7.892 -3.501 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.424 9.467 -4.952 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.334 9.699 -5.095 1.00 1.18 H new ATOM 0 HB3 ALA A 9 0.444 8.835 -6.372 1.00 1.18 H new ATOM 113 N GLY A 10 -0.994 6.278 -3.651 1.00 0.53 N ATOM 114 CA GLY A 10 -2.140 5.393 -3.701 1.00 0.42 C ATOM 115 C GLY A 10 -1.774 3.958 -3.378 1.00 0.35 C ATOM 116 O GLY A 10 -2.648 3.102 -3.224 1.00 0.46 O ATOM 0 H GLY A 10 -0.653 6.479 -2.711 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.895 5.740 -2.996 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.587 5.437 -4.694 1.00 0.42 H new ATOM 120 N TYR A 11 -0.479 3.689 -3.276 1.00 0.31 N ATOM 121 CA TYR A 11 0.001 2.348 -2.986 1.00 0.30 C ATOM 122 C TYR A 11 0.735 2.283 -1.656 1.00 0.38 C ATOM 123 O TYR A 11 1.696 3.016 -1.417 1.00 0.60 O ATOM 124 CB TYR A 11 0.913 1.850 -4.105 1.00 0.31 C ATOM 125 CG TYR A 11 0.161 1.309 -5.291 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.251 -0.011 -5.316 1.00 0.31 C ATOM 127 CD2 TYR A 11 -0.146 2.114 -6.378 1.00 0.46 C ATOM 128 CE1 TYR A 11 -0.948 -0.523 -6.387 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.842 1.611 -7.459 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.243 0.292 -7.459 1.00 0.38 C ATOM 131 OH TYR A 11 -1.948 -0.217 -8.531 1.00 0.50 O ATOM 0 H TYR A 11 0.258 4.385 -3.390 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.874 1.702 -2.919 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.554 2.668 -4.433 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.566 1.071 -3.712 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.021 -0.653 -4.478 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.164 3.149 -6.379 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.262 -1.556 -6.387 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -1.071 2.248 -8.301 1.00 0.51 H new ATOM 0 HH TYR A 11 -2.075 0.486 -9.202 1.00 0.50 H new ATOM 141 N MET A 12 0.269 1.397 -0.802 1.00 0.41 N ATOM 142 CA MET A 12 0.920 1.108 0.457 1.00 0.48 C ATOM 143 C MET A 12 1.872 -0.059 0.252 1.00 0.45 C ATOM 144 O MET A 12 1.587 -0.956 -0.537 1.00 0.59 O ATOM 145 CB MET A 12 -0.126 0.766 1.524 1.00 0.57 C ATOM 146 CG MET A 12 -1.054 -0.387 1.135 1.00 0.63 C ATOM 147 SD MET A 12 -2.265 -0.780 2.415 1.00 1.00 S ATOM 148 CE MET A 12 -1.187 -1.235 3.775 1.00 1.75 C ATOM 0 H MET A 12 -0.579 0.853 -0.963 1.00 0.41 H new ATOM 0 HA MET A 12 1.478 1.980 0.798 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.386 0.510 2.452 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.728 1.652 1.726 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.577 -0.130 0.214 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.455 -1.273 0.925 1.00 0.63 H new ATOM 0 HE1 MET A 12 -1.741 -1.844 4.490 1.00 1.75 H new ATOM 0 HE2 MET A 12 -0.340 -1.805 3.393 1.00 1.75 H new ATOM 0 HE3 MET A 12 -0.825 -0.334 4.269 1.00 1.75 H new ATOM 158 N ARG A 13 3.007 -0.048 0.925 1.00 0.52 N ATOM 159 CA ARG A 13 3.970 -1.124 0.760 1.00 0.53 C ATOM 160 C ARG A 13 3.669 -2.256 1.727 1.00 0.52 C ATOM 161 O ARG A 13 3.013 -2.052 2.751 1.00 0.83 O ATOM 162 CB ARG A 13 5.403 -0.605 0.935 1.00 0.72 C ATOM 163 CG ARG A 13 5.727 -0.041 2.314 1.00 1.27 C ATOM 164 CD ARG A 13 6.292 -1.094 3.255 1.00 1.36 C ATOM 165 NE ARG A 13 5.330 -1.479 4.288 1.00 1.42 N ATOM 166 CZ ARG A 13 5.608 -2.306 5.295 1.00 2.00 C ATOM 167 NH1 ARG A 13 6.794 -2.893 5.366 1.00 2.38 N ATOM 168 NH2 ARG A 13 4.696 -2.536 6.233 1.00 2.51 N ATOM 0 H ARG A 13 3.284 0.681 1.582 1.00 0.52 H new ATOM 0 HA ARG A 13 3.884 -1.515 -0.254 1.00 0.53 H new ATOM 0 HB2 ARG A 13 6.096 -1.419 0.722 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.584 0.171 0.191 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.445 0.773 2.211 1.00 1.27 H new ATOM 0 HG3 ARG A 13 4.824 0.385 2.751 1.00 1.27 H new ATOM 0 HD2 ARG A 13 6.580 -1.975 2.682 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.197 -0.711 3.727 1.00 1.36 H new ATOM 0 HE ARG A 13 4.389 -1.090 4.234 1.00 1.42 H new ATOM 0 HH11 ARG A 13 7.496 -2.712 4.649 1.00 2.38 H new ATOM 0 HH12 ARG A 13 7.005 -3.526 6.138 1.00 2.38 H new ATOM 0 HH21 ARG A 13 3.785 -2.080 6.181 1.00 2.51 H new ATOM 0 HH22 ARG A 13 4.907 -3.169 7.005 1.00 2.51 H new ATOM 182 N THR A 14 4.139 -3.443 1.396 1.00 0.37 N ATOM 183 CA THR A 14 3.925 -4.614 2.226 1.00 0.48 C ATOM 184 C THR A 14 5.262 -5.168 2.715 1.00 0.43 C ATOM 185 O THR A 14 6.320 -4.716 2.269 1.00 0.39 O ATOM 186 CB THR A 14 3.177 -5.700 1.428 1.00 0.64 C ATOM 187 OG1 THR A 14 3.943 -6.069 0.273 1.00 0.67 O ATOM 188 CG2 THR A 14 1.805 -5.205 0.990 1.00 0.80 C ATOM 0 H THR A 14 4.677 -3.623 0.549 1.00 0.37 H new ATOM 0 HA THR A 14 3.324 -4.323 3.087 1.00 0.48 H new ATOM 0 HB THR A 14 3.044 -6.568 2.074 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.038 -5.293 -0.318 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.297 -5.989 0.429 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.214 -4.947 1.869 1.00 0.80 H new ATOM 0 HG23 THR A 14 1.921 -4.324 0.359 1.00 0.80 H new ATOM 196 N PRO A 15 5.245 -6.150 3.640 1.00 0.58 N ATOM 197 CA PRO A 15 6.465 -6.835 4.096 1.00 0.62 C ATOM 198 C PRO A 15 7.146 -7.607 2.962 1.00 0.64 C ATOM 199 O PRO A 15 8.274 -8.079 3.104 1.00 0.83 O ATOM 200 CB PRO A 15 5.961 -7.805 5.173 1.00 0.81 C ATOM 201 CG PRO A 15 4.623 -7.283 5.573 1.00 1.15 C ATOM 202 CD PRO A 15 4.048 -6.647 4.343 1.00 0.81 C ATOM 0 HA PRO A 15 7.213 -6.131 4.462 1.00 0.62 H new ATOM 0 HB2 PRO A 15 5.888 -8.821 4.785 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.642 -7.837 6.024 1.00 0.81 H new ATOM 0 HG2 PRO A 15 3.982 -8.087 5.934 1.00 1.15 H new ATOM 0 HG3 PRO A 15 4.712 -6.559 6.383 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.493 -7.365 3.739 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.360 -5.839 4.590 1.00 0.81 H new ATOM 210 N ASP A 16 6.444 -7.734 1.847 1.00 0.61 N ATOM 211 CA ASP A 16 6.983 -8.376 0.652 1.00 0.75 C ATOM 212 C ASP A 16 7.873 -7.403 -0.115 1.00 0.71 C ATOM 213 O ASP A 16 8.722 -7.804 -0.911 1.00 0.95 O ATOM 214 CB ASP A 16 5.824 -8.844 -0.236 1.00 0.90 C ATOM 215 CG ASP A 16 6.272 -9.430 -1.565 1.00 1.42 C ATOM 216 OD1 ASP A 16 6.454 -8.666 -2.530 1.00 2.10 O ATOM 217 OD2 ASP A 16 6.475 -10.661 -1.638 1.00 1.81 O ATOM 0 H ASP A 16 5.487 -7.397 1.742 1.00 0.61 H new ATOM 0 HA ASP A 16 7.586 -9.236 0.945 1.00 0.75 H new ATOM 0 HB2 ASP A 16 5.243 -9.592 0.304 1.00 0.90 H new ATOM 0 HB3 ASP A 16 5.160 -8.001 -0.426 1.00 0.90 H new ATOM 222 N GLY A 17 7.686 -6.115 0.152 1.00 0.52 N ATOM 223 CA GLY A 17 8.381 -5.095 -0.605 1.00 0.62 C ATOM 224 C GLY A 17 7.566 -4.665 -1.805 1.00 0.56 C ATOM 225 O GLY A 17 8.000 -3.844 -2.614 1.00 0.86 O ATOM 0 H GLY A 17 7.065 -5.761 0.880 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.578 -4.234 0.033 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.348 -5.476 -0.934 1.00 0.62 H new ATOM 229 N ARG A 18 6.372 -5.230 -1.906 1.00 0.45 N ATOM 230 CA ARG A 18 5.462 -4.949 -3.004 1.00 0.49 C ATOM 231 C ARG A 18 4.460 -3.879 -2.582 1.00 0.38 C ATOM 232 O ARG A 18 4.413 -3.501 -1.407 1.00 0.50 O ATOM 233 CB ARG A 18 4.728 -6.225 -3.392 1.00 0.72 C ATOM 234 CG ARG A 18 4.597 -6.433 -4.887 1.00 1.54 C ATOM 235 CD ARG A 18 3.940 -7.763 -5.188 1.00 2.10 C ATOM 236 NE ARG A 18 4.619 -8.872 -4.518 1.00 2.61 N ATOM 237 CZ ARG A 18 4.460 -10.150 -4.841 1.00 3.23 C ATOM 238 NH1 ARG A 18 3.693 -10.489 -5.872 1.00 3.54 N ATOM 239 NH2 ARG A 18 5.073 -11.089 -4.130 1.00 3.91 N ATOM 0 H ARG A 18 6.007 -5.898 -1.227 1.00 0.45 H new ATOM 0 HA ARG A 18 6.028 -4.585 -3.861 1.00 0.49 H new ATOM 0 HB2 ARG A 18 5.253 -7.078 -2.962 1.00 0.72 H new ATOM 0 HB3 ARG A 18 3.732 -6.207 -2.950 1.00 0.72 H new ATOM 0 HG2 ARG A 18 4.008 -5.625 -5.321 1.00 1.54 H new ATOM 0 HG3 ARG A 18 5.582 -6.395 -5.352 1.00 1.54 H new ATOM 0 HD2 ARG A 18 2.897 -7.732 -4.872 1.00 2.10 H new ATOM 0 HD3 ARG A 18 3.942 -7.933 -6.265 1.00 2.10 H new ATOM 0 HE ARG A 18 5.256 -8.649 -3.753 1.00 2.61 H new ATOM 0 HH11 ARG A 18 3.224 -9.766 -6.418 1.00 3.54 H new ATOM 0 HH12 ARG A 18 3.573 -11.472 -6.117 1.00 3.54 H new ATOM 0 HH21 ARG A 18 5.663 -10.827 -3.340 1.00 3.91 H new ATOM 0 HH22 ARG A 18 4.954 -12.072 -4.374 1.00 3.91 H new ATOM 253 N CYS A 19 3.650 -3.406 -3.519 1.00 0.33 N ATOM 254 CA CYS A 19 2.689 -2.361 -3.232 1.00 0.36 C ATOM 255 C CYS A 19 1.257 -2.868 -3.394 1.00 0.39 C ATOM 256 O CYS A 19 0.950 -3.636 -4.309 1.00 0.56 O ATOM 257 CB CYS A 19 2.933 -1.174 -4.161 1.00 0.51 C ATOM 258 SG CYS A 19 4.685 -0.698 -4.307 1.00 0.57 S ATOM 0 H CYS A 19 3.643 -3.733 -4.485 1.00 0.33 H new ATOM 0 HA CYS A 19 2.818 -2.048 -2.196 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.549 -1.416 -5.152 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.363 -0.318 -3.798 1.00 0.51 H new ATOM 263 N LYS A 20 0.400 -2.437 -2.485 1.00 0.36 N ATOM 264 CA LYS A 20 -1.022 -2.714 -2.540 1.00 0.44 C ATOM 265 C LYS A 20 -1.754 -1.382 -2.508 1.00 0.37 C ATOM 266 O LYS A 20 -1.392 -0.499 -1.738 1.00 0.34 O ATOM 267 CB LYS A 20 -1.471 -3.584 -1.350 1.00 0.58 C ATOM 268 CG LYS A 20 -2.974 -3.851 -1.339 1.00 1.13 C ATOM 269 CD LYS A 20 -3.459 -4.457 -0.032 1.00 1.45 C ATOM 270 CE LYS A 20 -2.988 -5.890 0.149 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.707 -6.556 1.267 1.00 2.73 N ATOM 0 H LYS A 20 0.677 -1.878 -1.678 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.250 -3.266 -3.452 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.939 -4.535 -1.381 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -1.188 -3.091 -0.420 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.505 -2.916 -1.519 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -3.224 -4.523 -2.160 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -3.102 -3.852 0.801 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -4.548 -4.428 -0.003 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -3.149 -6.448 -0.774 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -1.916 -5.901 0.345 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -3.365 -7.533 1.367 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -3.533 -6.036 2.151 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -4.727 -6.566 1.067 1.00 2.73 H new ATOM 285 N PRO A 21 -2.760 -1.191 -3.353 1.00 0.42 N ATOM 286 CA PRO A 21 -3.486 0.070 -3.400 1.00 0.42 C ATOM 287 C PRO A 21 -4.460 0.223 -2.239 1.00 0.36 C ATOM 288 O PRO A 21 -5.261 -0.668 -1.951 1.00 0.36 O ATOM 289 CB PRO A 21 -4.214 -0.013 -4.725 1.00 0.53 C ATOM 290 CG PRO A 21 -4.463 -1.471 -4.923 1.00 0.57 C ATOM 291 CD PRO A 21 -3.283 -2.173 -4.320 1.00 0.53 C ATOM 0 HA PRO A 21 -2.830 0.936 -3.315 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.147 0.550 -4.701 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.613 0.401 -5.535 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.390 -1.779 -4.439 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.561 -1.711 -5.982 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.575 -3.102 -3.831 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.539 -2.430 -5.074 1.00 0.53 H new ATOM 299 N THR A 22 -4.415 1.378 -1.603 1.00 0.42 N ATOM 300 CA THR A 22 -5.142 1.613 -0.364 1.00 0.47 C ATOM 301 C THR A 22 -6.636 1.788 -0.593 1.00 0.38 C ATOM 302 O THR A 22 -7.388 2.093 0.338 1.00 0.42 O ATOM 303 CB THR A 22 -4.589 2.859 0.340 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.480 3.939 -0.597 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.228 2.568 0.949 1.00 1.11 C ATOM 0 H THR A 22 -3.875 2.180 -1.928 1.00 0.42 H new ATOM 0 HA THR A 22 -5.001 0.731 0.261 1.00 0.47 H new ATOM 0 HB THR A 22 -5.275 3.140 1.139 1.00 0.70 H new ATOM 0 HG1 THR A 22 -4.128 4.732 -0.142 1.00 1.58 H new ATOM 0 HG21 THR A 22 -2.852 3.463 1.444 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.320 1.762 1.677 1.00 1.11 H new ATOM 0 HG23 THR A 22 -2.534 2.269 0.163 1.00 1.11 H new ATOM 313 N PHE A 23 -7.086 1.557 -1.818 1.00 0.36 N ATOM 314 CA PHE A 23 -8.480 1.786 -2.138 1.00 0.43 C ATOM 315 C PHE A 23 -9.350 0.750 -1.438 1.00 0.34 C ATOM 316 O PHE A 23 -10.482 1.035 -1.074 1.00 0.43 O ATOM 317 CB PHE A 23 -8.722 1.829 -3.659 1.00 0.58 C ATOM 318 CG PHE A 23 -8.808 0.496 -4.362 1.00 0.59 C ATOM 319 CD1 PHE A 23 -10.010 -0.180 -4.458 1.00 0.73 C ATOM 320 CD2 PHE A 23 -7.673 -0.089 -4.903 1.00 0.58 C ATOM 321 CE1 PHE A 23 -10.079 -1.415 -5.081 1.00 0.83 C ATOM 322 CE2 PHE A 23 -7.737 -1.319 -5.529 1.00 0.70 C ATOM 323 CZ PHE A 23 -8.989 -1.937 -5.696 1.00 0.81 C ATOM 0 H PHE A 23 -6.515 1.217 -2.592 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.764 2.770 -1.766 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.649 2.373 -3.842 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.918 2.406 -4.117 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -10.905 0.260 -4.043 1.00 0.73 H new ATOM 0 HD2 PHE A 23 -6.725 0.424 -4.834 1.00 0.58 H new ATOM 0 HE1 PHE A 23 -11.008 -1.966 -5.077 1.00 0.83 H new ATOM 0 HE2 PHE A 23 -6.838 -1.799 -5.885 1.00 0.70 H new ATOM 0 HZ PHE A 23 -9.082 -2.821 -6.310 1.00 0.81 H new ATOM 333 N TYR A 24 -8.793 -0.439 -1.202 1.00 0.32 N ATOM 334 CA TYR A 24 -9.482 -1.463 -0.413 1.00 0.47 C ATOM 335 C TYR A 24 -9.684 -0.986 1.003 1.00 0.45 C ATOM 336 O TYR A 24 -10.666 -1.312 1.653 1.00 0.65 O ATOM 337 CB TYR A 24 -8.672 -2.746 -0.337 1.00 0.90 C ATOM 338 CG TYR A 24 -8.499 -3.444 -1.648 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.579 -4.045 -2.260 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.263 -3.498 -2.271 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.445 -4.681 -3.466 1.00 2.25 C ATOM 342 CE2 TYR A 24 -7.113 -4.136 -3.484 1.00 1.56 C ATOM 343 CZ TYR A 24 -8.147 -4.745 -4.063 1.00 2.37 C ATOM 344 OH TYR A 24 -8.071 -5.367 -5.293 1.00 3.35 O ATOM 0 H TYR A 24 -7.873 -0.716 -1.543 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.435 -1.650 -0.907 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -7.688 -2.517 0.072 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.157 -3.427 0.362 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.546 -4.014 -1.781 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.408 -3.035 -1.801 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -10.300 -5.124 -3.955 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -6.148 -4.142 -3.969 1.00 1.56 H new ATOM 0 HH TYR A 24 -7.144 -5.354 -5.609 1.00 3.35 H new ATOM 354 N GLN A 25 -8.739 -0.201 1.460 1.00 0.43 N ATOM 355 CA GLN A 25 -8.700 0.210 2.847 1.00 0.67 C ATOM 356 C GLN A 25 -9.735 1.294 3.100 1.00 0.70 C ATOM 357 O GLN A 25 -10.267 1.416 4.202 1.00 0.96 O ATOM 358 CB GLN A 25 -7.297 0.713 3.191 1.00 0.79 C ATOM 359 CG GLN A 25 -6.181 -0.215 2.720 1.00 0.91 C ATOM 360 CD GLN A 25 -6.111 -1.525 3.484 1.00 1.32 C ATOM 361 OE1 GLN A 25 -7.120 -2.046 3.960 1.00 1.87 O ATOM 362 NE2 GLN A 25 -4.908 -2.062 3.604 1.00 2.12 N ATOM 0 H GLN A 25 -7.980 0.170 0.888 1.00 0.43 H new ATOM 0 HA GLN A 25 -8.935 -0.642 3.485 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.153 1.696 2.743 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.221 0.840 4.271 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.322 -0.430 1.661 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.226 0.302 2.816 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -4.098 -1.596 3.194 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -4.790 -2.942 4.107 1.00 2.12 H new ATOM 371 N LEU A 26 -10.033 2.071 2.070 1.00 0.59 N ATOM 372 CA LEU A 26 -11.044 3.108 2.188 1.00 0.83 C ATOM 373 C LEU A 26 -12.449 2.612 1.811 1.00 0.81 C ATOM 374 O LEU A 26 -13.441 3.228 2.199 1.00 1.07 O ATOM 375 CB LEU A 26 -10.650 4.342 1.366 1.00 1.04 C ATOM 376 CG LEU A 26 -10.156 4.079 -0.051 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.299 4.192 -1.044 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.039 5.046 -0.404 1.00 1.17 C ATOM 0 H LEU A 26 -9.594 2.004 1.152 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.091 3.391 3.240 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.513 5.006 1.310 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.870 4.878 1.906 1.00 1.04 H new ATOM 0 HG LEU A 26 -9.763 3.063 -0.101 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -10.927 4.001 -2.051 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.069 3.461 -0.797 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -11.723 5.195 -0.998 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -8.694 4.848 -1.419 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.409 6.069 -0.339 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.211 4.915 0.293 1.00 1.17 H new ATOM 390 N ILE A 27 -12.550 1.505 1.070 1.00 0.57 N ATOM 391 CA ILE A 27 -13.868 0.995 0.668 1.00 0.65 C ATOM 392 C ILE A 27 -14.292 -0.237 1.465 1.00 0.74 C ATOM 393 O ILE A 27 -15.463 -0.625 1.441 1.00 1.01 O ATOM 394 CB ILE A 27 -13.932 0.633 -0.836 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.934 -0.479 -1.176 1.00 0.97 C ATOM 396 CG2 ILE A 27 -13.703 1.867 -1.700 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.897 -0.828 -2.644 1.00 1.59 C ATOM 0 H ILE A 27 -11.757 0.954 0.742 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.553 1.817 0.877 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.932 0.256 -1.052 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.938 -0.171 -0.859 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.189 -1.372 -0.605 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -13.752 1.588 -2.753 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.471 2.610 -1.485 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -12.721 2.287 -1.482 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -12.169 -1.622 -2.811 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.883 -1.167 -2.962 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.612 0.052 -3.220 1.00 1.59 H new ATOM 409 N THR A 28 -13.352 -0.871 2.146 1.00 0.76 N ATOM 410 CA THR A 28 -13.644 -2.098 2.865 1.00 1.06 C ATOM 411 C THR A 28 -12.808 -2.183 4.145 1.00 1.57 C ATOM 412 O THR A 28 -11.718 -2.791 4.121 1.00 2.06 O ATOM 413 CB THR A 28 -13.374 -3.318 1.958 1.00 1.31 C ATOM 414 OG1 THR A 28 -14.037 -3.132 0.698 1.00 2.14 O ATOM 415 CG2 THR A 28 -13.869 -4.605 2.596 1.00 1.54 C ATOM 416 OXT THR A 28 -13.235 -1.615 5.168 1.00 2.21 O ATOM 0 H THR A 28 -12.384 -0.557 2.216 1.00 0.76 H new ATOM 0 HA THR A 28 -14.697 -2.097 3.147 1.00 1.06 H new ATOM 0 HB THR A 28 -12.297 -3.399 1.813 1.00 1.31 H new ATOM 0 HG1 THR A 28 -13.865 -3.905 0.121 1.00 2.14 H new ATOM 0 HG21 THR A 28 -13.663 -5.444 1.931 1.00 1.54 H new ATOM 0 HG22 THR A 28 -13.357 -4.761 3.546 1.00 1.54 H new ATOM 0 HG23 THR A 28 -14.943 -4.535 2.770 1.00 1.54 H new TER 424 THR A 28