USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, 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 Single : A 1 ASP N :NH3+ -174:sc= -0.205 (180deg=-0.241) USER MOD Single : A 5 GLN : amide:sc= -0.243 X(o=-0.24,f=-0.055) USER MOD Single : A 6 SER OG : rot -39:sc= 1.2 USER MOD Single : A 9 GLN : amide:sc= -0.0544 X(o=-0.054,f=-0.011) USER MOD Single : A 10 CYS SG : rot 180:sc= -1.39 USER MOD Single : A 11 ASN : amide:sc= -1.04 K(o=-1,f=-7.6!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HE2:sc= -1.29 K(o=-1.3,f=-3.8!) USER MOD Single : A 17 ASN : amide:sc= -0.0907 K(o=-0.091,f=-1.5!) USER MOD Single : A 20 SER OG : rot 97:sc= 0.0917 USER MOD Single : A 24 LYS NZ :NH3+ -152:sc= -0.278 (180deg=-1.18) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.314 K(o=-0.31,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.645 -10.911 -2.441 1.00 0.51 N ATOM 2 CA ASP A 1 -0.220 -10.916 -3.853 1.00 0.43 C ATOM 3 C ASP A 1 0.423 -9.573 -4.189 1.00 0.33 C ATOM 4 O ASP A 1 0.818 -8.889 -3.249 1.00 0.35 O ATOM 5 CB ASP A 1 -1.406 -11.268 -4.763 1.00 0.64 C ATOM 6 CG ASP A 1 -0.963 -11.928 -6.059 1.00 1.48 C ATOM 7 OD1 ASP A 1 0.119 -11.536 -6.540 1.00 2.59 O ATOM 8 OD2 ASP A 1 -1.712 -12.806 -6.530 1.00 2.59 O ATOM 0 H1 ASP A 1 -0.990 -11.856 -2.179 1.00 0.51 H new ATOM 0 H2 ASP A 1 0.162 -10.658 -1.836 1.00 0.51 H new ATOM 0 H3 ASP A 1 -1.407 -10.216 -2.310 1.00 0.51 H new ATOM 0 HA ASP A 1 0.532 -11.686 -4.024 1.00 0.43 H new ATOM 0 HB2 ASP A 1 -2.084 -11.936 -4.231 1.00 0.64 H new ATOM 0 HB3 ASP A 1 -1.966 -10.362 -4.992 1.00 0.64 H new ATOM 13 N LEU A 2 0.526 -9.180 -5.462 1.00 0.42 N ATOM 14 CA LEU A 2 1.169 -7.935 -5.877 1.00 0.47 C ATOM 15 C LEU A 2 0.589 -6.731 -5.132 1.00 0.47 C ATOM 16 O LEU A 2 1.299 -5.782 -4.810 1.00 0.66 O ATOM 17 CB LEU A 2 1.111 -7.711 -7.394 1.00 0.55 C ATOM 18 CG LEU A 2 1.569 -8.900 -8.253 1.00 0.78 C ATOM 19 CD1 LEU A 2 1.654 -8.447 -9.715 1.00 1.66 C ATOM 20 CD2 LEU A 2 2.934 -9.448 -7.818 1.00 1.23 C ATOM 0 H LEU A 2 0.160 -9.726 -6.241 1.00 0.42 H new ATOM 0 HA LEU A 2 2.221 -8.034 -5.610 1.00 0.47 H new ATOM 0 HB2 LEU A 2 0.086 -7.460 -7.668 1.00 0.55 H new ATOM 0 HB3 LEU A 2 1.728 -6.847 -7.641 1.00 0.55 H new ATOM 0 HG LEU A 2 0.841 -9.701 -8.128 1.00 0.78 H new ATOM 0 HD11 LEU A 2 1.978 -9.282 -10.336 1.00 1.66 H new ATOM 0 HD12 LEU A 2 0.674 -8.106 -10.048 1.00 1.66 H new ATOM 0 HD13 LEU A 2 2.371 -7.630 -9.802 1.00 1.66 H new ATOM 0 HD21 LEU A 2 3.210 -10.286 -8.457 1.00 1.23 H new ATOM 0 HD22 LEU A 2 3.685 -8.663 -7.904 1.00 1.23 H new ATOM 0 HD23 LEU A 2 2.878 -9.784 -6.783 1.00 1.23 H new ATOM 32 N CYS A 3 -0.710 -6.772 -4.840 1.00 0.38 N ATOM 33 CA CYS A 3 -1.325 -5.752 -4.009 1.00 0.31 C ATOM 34 C CYS A 3 -0.759 -5.807 -2.592 1.00 0.23 C ATOM 35 O CYS A 3 0.006 -4.934 -2.203 1.00 0.33 O ATOM 36 CB CYS A 3 -2.845 -5.881 -4.004 1.00 0.37 C ATOM 37 SG CYS A 3 -3.659 -4.675 -2.923 1.00 0.33 S ATOM 0 H CYS A 3 -1.349 -7.497 -5.166 1.00 0.38 H new ATOM 0 HA CYS A 3 -1.085 -4.777 -4.434 1.00 0.31 H new ATOM 0 HB2 CYS A 3 -3.217 -5.757 -5.021 1.00 0.37 H new ATOM 0 HB3 CYS A 3 -3.117 -6.887 -3.685 1.00 0.37 H new ATOM 42 N GLU A 4 -1.098 -6.837 -1.821 1.00 0.24 N ATOM 43 CA GLU A 4 -0.630 -6.969 -0.444 1.00 0.27 C ATOM 44 C GLU A 4 0.873 -6.693 -0.302 1.00 0.25 C ATOM 45 O GLU A 4 1.265 -5.911 0.564 1.00 0.29 O ATOM 46 CB GLU A 4 -1.009 -8.345 0.096 1.00 0.42 C ATOM 47 CG GLU A 4 -0.414 -8.628 1.478 1.00 0.61 C ATOM 48 CD GLU A 4 -0.904 -9.983 1.968 1.00 1.26 C ATOM 49 OE1 GLU A 4 -0.791 -10.929 1.138 1.00 1.75 O ATOM 50 OE2 GLU A 4 -1.395 -10.039 3.118 1.00 2.29 O ATOM 0 H GLU A 4 -1.701 -7.599 -2.131 1.00 0.24 H new ATOM 0 HA GLU A 4 -1.126 -6.206 0.156 1.00 0.27 H new ATOM 0 HB2 GLU A 4 -2.095 -8.421 0.151 1.00 0.42 H new ATOM 0 HB3 GLU A 4 -0.671 -9.110 -0.603 1.00 0.42 H new ATOM 0 HG2 GLU A 4 0.675 -8.619 1.427 1.00 0.61 H new ATOM 0 HG3 GLU A 4 -0.707 -7.847 2.180 1.00 0.61 H new ATOM 57 N GLN A 5 1.722 -7.290 -1.150 1.00 0.24 N ATOM 58 CA GLN A 5 3.157 -7.034 -1.071 1.00 0.26 C ATOM 59 C GLN A 5 3.468 -5.537 -1.124 1.00 0.26 C ATOM 60 O GLN A 5 4.409 -5.101 -0.476 1.00 0.35 O ATOM 61 CB GLN A 5 3.965 -7.839 -2.097 1.00 0.39 C ATOM 62 CG GLN A 5 4.001 -7.186 -3.479 1.00 2.15 C ATOM 63 CD GLN A 5 4.789 -7.986 -4.508 1.00 2.91 C ATOM 64 OE1 GLN A 5 5.589 -7.430 -5.252 1.00 3.90 O ATOM 65 NE2 GLN A 5 4.565 -9.296 -4.577 1.00 3.34 N ATOM 0 H GLN A 5 1.442 -7.941 -1.884 1.00 0.24 H new ATOM 0 HA GLN A 5 3.483 -7.393 -0.095 1.00 0.26 H new ATOM 0 HB2 GLN A 5 4.985 -7.960 -1.733 1.00 0.39 H new ATOM 0 HB3 GLN A 5 3.537 -8.838 -2.185 1.00 0.39 H new ATOM 0 HG2 GLN A 5 2.980 -7.055 -3.837 1.00 2.15 H new ATOM 0 HG3 GLN A 5 4.438 -6.191 -3.391 1.00 2.15 H new ATOM 0 HE21 GLN A 5 3.894 -9.733 -3.945 1.00 3.34 H new ATOM 0 HE22 GLN A 5 5.065 -9.863 -5.262 1.00 3.34 H new ATOM 74 N SER A 6 2.699 -4.732 -1.863 1.00 0.25 N ATOM 75 CA SER A 6 2.949 -3.300 -1.888 1.00 0.33 C ATOM 76 C SER A 6 2.708 -2.640 -0.528 1.00 0.39 C ATOM 77 O SER A 6 3.372 -1.662 -0.198 1.00 0.52 O ATOM 78 CB SER A 6 2.238 -2.597 -3.038 1.00 0.54 C ATOM 79 OG SER A 6 0.849 -2.471 -2.871 1.00 1.50 O ATOM 0 H SER A 6 1.916 -5.044 -2.438 1.00 0.25 H new ATOM 0 HA SER A 6 4.013 -3.176 -2.090 1.00 0.33 H new ATOM 0 HB2 SER A 6 2.668 -1.603 -3.162 1.00 0.54 H new ATOM 0 HB3 SER A 6 2.433 -3.146 -3.959 1.00 0.54 H new ATOM 0 HG SER A 6 0.494 -3.286 -2.458 1.00 1.50 H new ATOM 85 N ALA A 7 1.815 -3.198 0.290 1.00 0.36 N ATOM 86 CA ALA A 7 1.628 -2.751 1.660 1.00 0.44 C ATOM 87 C ALA A 7 2.742 -3.320 2.539 1.00 0.46 C ATOM 88 O ALA A 7 3.442 -2.588 3.228 1.00 0.60 O ATOM 89 CB ALA A 7 0.235 -3.130 2.175 1.00 0.48 C ATOM 0 H ALA A 7 1.206 -3.969 0.018 1.00 0.36 H new ATOM 0 HA ALA A 7 1.688 -1.663 1.697 1.00 0.44 H new ATOM 0 HB1 ALA A 7 0.120 -2.784 3.202 1.00 0.48 H new ATOM 0 HB2 ALA A 7 -0.524 -2.663 1.548 1.00 0.48 H new ATOM 0 HB3 ALA A 7 0.117 -4.213 2.141 1.00 0.48 H new ATOM 95 N LEU A 8 2.917 -4.632 2.476 1.00 0.39 N ATOM 96 CA LEU A 8 3.825 -5.396 3.321 1.00 0.47 C ATOM 97 C LEU A 8 5.281 -4.912 3.133 1.00 0.46 C ATOM 98 O LEU A 8 5.948 -4.626 4.143 1.00 0.58 O ATOM 99 CB LEU A 8 3.587 -6.884 3.013 1.00 0.58 C ATOM 100 CG LEU A 8 4.820 -7.782 3.085 1.00 1.01 C ATOM 101 CD1 LEU A 8 5.400 -7.843 4.505 1.00 2.08 C ATOM 102 CD2 LEU A 8 4.451 -9.183 2.588 1.00 1.99 C ATOM 0 H LEU A 8 2.412 -5.216 1.810 1.00 0.39 H new ATOM 0 HA LEU A 8 3.632 -5.243 4.383 1.00 0.47 H new ATOM 0 HB2 LEU A 8 2.841 -7.265 3.711 1.00 0.58 H new ATOM 0 HB3 LEU A 8 3.159 -6.965 2.014 1.00 0.58 H new ATOM 0 HG LEU A 8 5.595 -7.359 2.446 1.00 1.01 H new ATOM 0 HD11 LEU A 8 6.276 -8.492 4.513 1.00 2.08 H new ATOM 0 HD12 LEU A 8 5.688 -6.841 4.824 1.00 2.08 H new ATOM 0 HD13 LEU A 8 4.649 -8.239 5.188 1.00 2.08 H new ATOM 0 HD21 LEU A 8 5.328 -9.829 2.637 1.00 1.99 H new ATOM 0 HD22 LEU A 8 3.661 -9.595 3.216 1.00 1.99 H new ATOM 0 HD23 LEU A 8 4.102 -9.123 1.557 1.00 1.99 H new ATOM 114 N GLN A 9 5.746 -4.800 1.919 1.00 0.41 N ATOM 115 CA GLN A 9 7.086 -4.229 1.604 1.00 0.45 C ATOM 116 C GLN A 9 7.020 -2.702 1.548 1.00 0.45 C ATOM 117 O GLN A 9 8.031 -2.081 1.264 1.00 0.54 O ATOM 118 CB GLN A 9 7.572 -4.819 0.285 1.00 0.50 C ATOM 119 CG GLN A 9 8.169 -6.223 0.443 1.00 0.72 C ATOM 120 CD GLN A 9 7.498 -7.230 -0.479 1.00 0.87 C ATOM 121 OE1 GLN A 9 7.523 -7.082 -1.703 1.00 1.99 O ATOM 122 NE2 GLN A 9 6.893 -8.278 0.082 1.00 1.10 N ATOM 0 H GLN A 9 5.224 -5.096 1.094 1.00 0.41 H new ATOM 0 HA GLN A 9 7.796 -4.489 2.390 1.00 0.45 H new ATOM 0 HB2 GLN A 9 6.739 -4.861 -0.417 1.00 0.50 H new ATOM 0 HB3 GLN A 9 8.322 -4.157 -0.149 1.00 0.50 H new ATOM 0 HG2 GLN A 9 9.237 -6.190 0.229 1.00 0.72 H new ATOM 0 HG3 GLN A 9 8.061 -6.549 1.477 1.00 0.72 H new ATOM 0 HE21 GLN A 9 6.885 -8.379 1.097 1.00 1.10 H new ATOM 0 HE22 GLN A 9 6.438 -8.978 -0.504 1.00 1.10 H new ATOM 131 N CYS A 10 5.857 -2.093 1.841 1.00 0.44 N ATOM 132 CA CYS A 10 5.762 -0.662 2.086 1.00 0.44 C ATOM 133 C CYS A 10 6.155 0.131 0.832 1.00 0.45 C ATOM 134 O CYS A 10 6.766 1.197 0.894 1.00 0.55 O ATOM 135 CB CYS A 10 6.567 -0.368 3.360 1.00 0.61 C ATOM 136 SG CYS A 10 6.186 1.144 4.255 1.00 1.10 S ATOM 0 H CYS A 10 4.967 -2.585 1.912 1.00 0.44 H new ATOM 0 HA CYS A 10 4.741 -0.329 2.274 1.00 0.44 H new ATOM 0 HB2 CYS A 10 6.432 -1.206 4.044 1.00 0.61 H new ATOM 0 HB3 CYS A 10 7.623 -0.343 3.092 1.00 0.61 H new ATOM 0 HG CYS A 10 6.953 1.234 5.301 1.00 1.10 H new ATOM 141 N ASN A 11 5.767 -0.411 -0.328 1.00 0.49 N ATOM 142 CA ASN A 11 5.975 0.135 -1.660 1.00 0.44 C ATOM 143 C ASN A 11 4.774 1.008 -2.026 1.00 0.40 C ATOM 144 O ASN A 11 3.838 0.559 -2.693 1.00 0.38 O ATOM 145 CB ASN A 11 6.163 -1.012 -2.665 1.00 0.41 C ATOM 146 CG ASN A 11 6.292 -0.540 -4.108 1.00 0.39 C ATOM 147 OD1 ASN A 11 6.352 0.650 -4.391 1.00 1.18 O ATOM 148 ND2 ASN A 11 6.279 -1.471 -5.059 1.00 1.98 N ATOM 0 H ASN A 11 5.268 -1.300 -0.355 1.00 0.49 H new ATOM 0 HA ASN A 11 6.875 0.750 -1.685 1.00 0.44 H new ATOM 0 HB2 ASN A 11 7.054 -1.579 -2.395 1.00 0.41 H new ATOM 0 HB3 ASN A 11 5.316 -1.694 -2.588 1.00 0.41 H new ATOM 0 HD21 ASN A 11 6.319 -1.198 -6.041 1.00 1.98 H new ATOM 0 HD22 ASN A 11 6.229 -2.458 -4.806 1.00 1.98 H new ATOM 155 N GLU A 12 4.836 2.270 -1.599 1.00 0.42 N ATOM 156 CA GLU A 12 3.908 3.331 -1.966 1.00 0.41 C ATOM 157 C GLU A 12 3.514 3.243 -3.450 1.00 0.33 C ATOM 158 O GLU A 12 2.330 3.221 -3.772 1.00 0.40 O ATOM 159 CB GLU A 12 4.559 4.670 -1.579 1.00 0.50 C ATOM 160 CG GLU A 12 3.857 5.909 -2.155 1.00 0.79 C ATOM 161 CD GLU A 12 4.386 6.279 -3.537 1.00 2.42 C ATOM 162 OE1 GLU A 12 5.608 6.525 -3.620 1.00 3.33 O ATOM 163 OE2 GLU A 12 3.569 6.288 -4.480 1.00 3.61 O ATOM 0 H GLU A 12 5.566 2.590 -0.962 1.00 0.42 H new ATOM 0 HA GLU A 12 2.967 3.232 -1.426 1.00 0.41 H new ATOM 0 HB2 GLU A 12 4.577 4.750 -0.492 1.00 0.50 H new ATOM 0 HB3 GLU A 12 5.596 4.666 -1.915 1.00 0.50 H new ATOM 0 HG2 GLU A 12 2.785 5.722 -2.216 1.00 0.79 H new ATOM 0 HG3 GLU A 12 3.995 6.751 -1.477 1.00 0.79 H new ATOM 170 N GLN A 13 4.489 3.137 -4.359 1.00 0.36 N ATOM 171 CA GLN A 13 4.208 3.062 -5.789 1.00 0.33 C ATOM 172 C GLN A 13 3.272 1.897 -6.062 1.00 0.27 C ATOM 173 O GLN A 13 2.210 2.047 -6.657 1.00 0.25 O ATOM 174 CB GLN A 13 5.518 2.916 -6.576 1.00 0.44 C ATOM 175 CG GLN A 13 5.393 2.093 -7.868 1.00 0.48 C ATOM 176 CD GLN A 13 6.526 2.377 -8.845 1.00 1.21 C ATOM 177 OE1 GLN A 13 7.574 1.745 -8.792 1.00 2.25 O ATOM 178 NE2 GLN A 13 6.308 3.306 -9.773 1.00 2.67 N ATOM 0 H GLN A 13 5.481 3.101 -4.125 1.00 0.36 H new ATOM 0 HA GLN A 13 3.721 3.981 -6.115 1.00 0.33 H new ATOM 0 HB2 GLN A 13 5.890 3.909 -6.827 1.00 0.44 H new ATOM 0 HB3 GLN A 13 6.264 2.449 -5.933 1.00 0.44 H new ATOM 0 HG2 GLN A 13 5.387 1.031 -7.621 1.00 0.48 H new ATOM 0 HG3 GLN A 13 4.439 2.315 -8.347 1.00 0.48 H new ATOM 0 HE21 GLN A 13 5.424 3.814 -9.788 1.00 2.67 H new ATOM 0 HE22 GLN A 13 7.025 3.510 -10.469 1.00 2.67 H new ATOM 187 N GLY A 14 3.714 0.720 -5.642 1.00 0.29 N ATOM 188 CA GLY A 14 2.975 -0.530 -5.736 1.00 0.30 C ATOM 189 C GLY A 14 1.526 -0.382 -5.257 1.00 0.25 C ATOM 190 O GLY A 14 0.608 -0.916 -5.881 1.00 0.26 O ATOM 0 H GLY A 14 4.631 0.606 -5.211 1.00 0.29 H new ATOM 0 HA2 GLY A 14 2.981 -0.877 -6.769 1.00 0.30 H new ATOM 0 HA3 GLY A 14 3.477 -1.293 -5.141 1.00 0.30 H new ATOM 194 N CYS A 15 1.295 0.356 -4.171 1.00 0.23 N ATOM 195 CA CYS A 15 -0.068 0.626 -3.708 1.00 0.23 C ATOM 196 C CYS A 15 -0.948 1.307 -4.771 1.00 0.23 C ATOM 197 O CYS A 15 -2.167 1.206 -4.707 1.00 0.29 O ATOM 198 CB CYS A 15 -0.069 1.466 -2.431 1.00 0.24 C ATOM 199 SG CYS A 15 0.448 0.655 -0.897 1.00 0.24 S ATOM 0 H CYS A 15 2.028 0.775 -3.598 1.00 0.23 H new ATOM 0 HA CYS A 15 -0.502 -0.352 -3.500 1.00 0.23 H new ATOM 0 HB2 CYS A 15 0.582 2.325 -2.593 1.00 0.24 H new ATOM 0 HB3 CYS A 15 -1.077 1.853 -2.284 1.00 0.24 H new ATOM 204 N HIS A 16 -0.370 2.018 -5.737 1.00 0.22 N ATOM 205 CA HIS A 16 -1.092 2.510 -6.913 1.00 0.23 C ATOM 206 C HIS A 16 -0.958 1.552 -8.101 1.00 0.20 C ATOM 207 O HIS A 16 -1.890 1.406 -8.886 1.00 0.24 O ATOM 208 CB HIS A 16 -0.581 3.901 -7.308 1.00 0.25 C ATOM 209 CG HIS A 16 -0.945 4.968 -6.314 1.00 0.29 C ATOM 210 ND1 HIS A 16 -1.969 5.875 -6.456 1.00 0.68 N ATOM 211 CD2 HIS A 16 -0.343 5.200 -5.106 1.00 0.78 C ATOM 212 CE1 HIS A 16 -1.990 6.638 -5.349 1.00 0.54 C ATOM 213 NE2 HIS A 16 -1.032 6.255 -4.496 1.00 0.65 N ATOM 0 H HIS A 16 0.618 2.271 -5.728 1.00 0.22 H new ATOM 0 HA HIS A 16 -2.147 2.573 -6.647 1.00 0.23 H new ATOM 0 HB2 HIS A 16 0.503 3.866 -7.414 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -0.988 4.167 -8.283 1.00 0.25 H new ATOM 0 HD1 HIS A 16 -2.598 5.954 -7.255 1.00 0.68 H new ATOM 0 HD2 HIS A 16 0.505 4.668 -4.700 1.00 0.78 H new ATOM 0 HE1 HIS A 16 -2.683 7.447 -5.173 1.00 0.54 H new ATOM 221 N ASN A 17 0.229 0.971 -8.283 1.00 0.19 N ATOM 222 CA ASN A 17 0.608 0.278 -9.509 1.00 0.21 C ATOM 223 C ASN A 17 0.068 -1.152 -9.520 1.00 0.21 C ATOM 224 O ASN A 17 -0.447 -1.631 -10.527 1.00 0.30 O ATOM 225 CB ASN A 17 2.143 0.277 -9.624 1.00 0.28 C ATOM 226 CG ASN A 17 2.663 0.357 -11.059 1.00 0.36 C ATOM 227 OD1 ASN A 17 1.911 0.486 -12.020 1.00 1.14 O ATOM 228 ND2 ASN A 17 3.983 0.324 -11.215 1.00 1.47 N ATOM 0 H ASN A 17 0.961 0.970 -7.573 1.00 0.19 H new ATOM 0 HA ASN A 17 0.175 0.797 -10.364 1.00 0.21 H new ATOM 0 HB2 ASN A 17 2.539 1.120 -9.058 1.00 0.28 H new ATOM 0 HB3 ASN A 17 2.531 -0.629 -9.159 1.00 0.28 H new ATOM 0 HD21 ASN A 17 4.389 0.407 -12.147 1.00 1.47 H new ATOM 0 HD22 ASN A 17 4.590 0.216 -10.402 1.00 1.47 H new ATOM 235 N PHE A 18 0.243 -1.845 -8.394 1.00 0.17 N ATOM 236 CA PHE A 18 -0.124 -3.230 -8.176 1.00 0.19 C ATOM 237 C PHE A 18 -1.504 -3.329 -7.523 1.00 0.20 C ATOM 238 O PHE A 18 -2.341 -4.102 -7.985 1.00 0.24 O ATOM 239 CB PHE A 18 0.924 -3.912 -7.289 1.00 0.22 C ATOM 240 CG PHE A 18 2.388 -3.824 -7.700 1.00 0.28 C ATOM 241 CD1 PHE A 18 2.768 -3.572 -9.035 1.00 1.47 C ATOM 242 CD2 PHE A 18 3.384 -4.119 -6.747 1.00 1.35 C ATOM 243 CE1 PHE A 18 4.129 -3.535 -9.388 1.00 1.55 C ATOM 244 CE2 PHE A 18 4.742 -4.104 -7.103 1.00 1.38 C ATOM 245 CZ PHE A 18 5.117 -3.793 -8.421 1.00 0.64 C ATOM 0 H PHE A 18 0.669 -1.424 -7.568 1.00 0.17 H new ATOM 0 HA PHE A 18 -0.163 -3.734 -9.142 1.00 0.19 H new ATOM 0 HB2 PHE A 18 0.835 -3.493 -6.287 1.00 0.22 H new ATOM 0 HB3 PHE A 18 0.662 -4.968 -7.217 1.00 0.22 H new ATOM 0 HD1 PHE A 18 2.012 -3.407 -9.788 1.00 1.47 H new ATOM 0 HD2 PHE A 18 3.100 -4.359 -5.733 1.00 1.35 H new ATOM 0 HE1 PHE A 18 4.416 -3.308 -10.404 1.00 1.55 H new ATOM 0 HE2 PHE A 18 5.497 -4.331 -6.365 1.00 1.38 H new ATOM 0 HZ PHE A 18 6.162 -3.752 -8.691 1.00 0.64 H new ATOM 255 N CYS A 19 -1.747 -2.593 -6.430 1.00 0.21 N ATOM 256 CA CYS A 19 -3.081 -2.599 -5.828 1.00 0.22 C ATOM 257 C CYS A 19 -4.064 -1.881 -6.747 1.00 0.21 C ATOM 258 O CYS A 19 -3.717 -0.921 -7.430 1.00 0.24 O ATOM 259 CB CYS A 19 -3.124 -1.967 -4.436 1.00 0.25 C ATOM 260 SG CYS A 19 -2.512 -2.937 -3.041 1.00 0.28 S ATOM 0 H CYS A 19 -1.060 -2.004 -5.959 1.00 0.21 H new ATOM 0 HA CYS A 19 -3.362 -3.645 -5.706 1.00 0.22 H new ATOM 0 HB2 CYS A 19 -2.552 -1.040 -4.473 1.00 0.25 H new ATOM 0 HB3 CYS A 19 -4.158 -1.696 -4.225 1.00 0.25 H new ATOM 265 N SER A 20 -5.304 -2.365 -6.751 1.00 0.21 N ATOM 266 CA SER A 20 -6.417 -1.801 -7.498 1.00 0.21 C ATOM 267 C SER A 20 -6.839 -0.472 -6.857 1.00 0.19 C ATOM 268 O SER A 20 -6.438 -0.192 -5.727 1.00 0.21 O ATOM 269 CB SER A 20 -7.558 -2.830 -7.463 1.00 0.32 C ATOM 270 OG SER A 20 -7.040 -4.130 -7.238 1.00 1.57 O ATOM 0 H SER A 20 -5.567 -3.191 -6.213 1.00 0.21 H new ATOM 0 HA SER A 20 -6.144 -1.593 -8.533 1.00 0.21 H new ATOM 0 HB2 SER A 20 -8.266 -2.572 -6.675 1.00 0.32 H new ATOM 0 HB3 SER A 20 -8.106 -2.807 -8.405 1.00 0.32 H new ATOM 0 HG SER A 20 -7.107 -4.348 -6.285 1.00 1.57 H new ATOM 276 N PRO A 21 -7.675 0.349 -7.514 1.00 0.23 N ATOM 277 CA PRO A 21 -8.056 1.636 -6.959 1.00 0.25 C ATOM 278 C PRO A 21 -8.795 1.518 -5.616 1.00 0.26 C ATOM 279 O PRO A 21 -8.785 2.486 -4.852 1.00 0.27 O ATOM 280 CB PRO A 21 -8.863 2.352 -8.044 1.00 0.31 C ATOM 281 CG PRO A 21 -9.357 1.227 -8.950 1.00 0.36 C ATOM 282 CD PRO A 21 -8.278 0.150 -8.824 1.00 0.33 C ATOM 0 HA PRO A 21 -7.174 2.222 -6.701 1.00 0.25 H new ATOM 0 HB2 PRO A 21 -9.694 2.913 -7.617 1.00 0.31 H new ATOM 0 HB3 PRO A 21 -8.247 3.064 -8.593 1.00 0.31 H new ATOM 0 HG2 PRO A 21 -10.331 0.856 -8.631 1.00 0.36 H new ATOM 0 HG3 PRO A 21 -9.467 1.564 -9.981 1.00 0.36 H new ATOM 0 HD2 PRO A 21 -8.709 -0.848 -8.909 1.00 0.33 H new ATOM 0 HD3 PRO A 21 -7.535 0.245 -9.616 1.00 0.33 H new ATOM 290 N GLU A 22 -9.403 0.362 -5.307 1.00 0.30 N ATOM 291 CA GLU A 22 -10.174 0.207 -4.073 1.00 0.33 C ATOM 292 C GLU A 22 -9.226 -0.034 -2.916 1.00 0.30 C ATOM 293 O GLU A 22 -9.427 0.478 -1.815 1.00 0.36 O ATOM 294 CB GLU A 22 -11.182 -0.954 -4.156 1.00 0.39 C ATOM 295 CG GLU A 22 -12.618 -0.412 -4.181 1.00 0.47 C ATOM 296 CD GLU A 22 -12.876 0.367 -5.478 1.00 2.21 C ATOM 297 OE1 GLU A 22 -12.125 0.144 -6.455 1.00 3.43 O ATOM 298 OE2 GLU A 22 -13.825 1.183 -5.467 1.00 3.10 O ATOM 0 H GLU A 22 -9.374 -0.472 -5.894 1.00 0.30 H new ATOM 0 HA GLU A 22 -10.741 1.126 -3.921 1.00 0.33 H new ATOM 0 HB2 GLU A 22 -10.993 -1.545 -5.052 1.00 0.39 H new ATOM 0 HB3 GLU A 22 -11.052 -1.619 -3.302 1.00 0.39 H new ATOM 0 HG2 GLU A 22 -13.326 -1.237 -4.098 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.783 0.237 -3.321 1.00 0.47 H new ATOM 305 N ASP A 23 -8.194 -0.830 -3.187 1.00 0.26 N ATOM 306 CA ASP A 23 -7.194 -1.156 -2.197 1.00 0.26 C ATOM 307 C ASP A 23 -6.214 -0.001 -2.085 1.00 0.22 C ATOM 308 O ASP A 23 -5.700 0.228 -1.003 1.00 0.25 O ATOM 309 CB ASP A 23 -6.511 -2.488 -2.520 1.00 0.29 C ATOM 310 CG ASP A 23 -7.210 -3.648 -1.821 1.00 0.37 C ATOM 311 OD1 ASP A 23 -8.443 -3.762 -2.007 1.00 1.83 O ATOM 312 OD2 ASP A 23 -6.501 -4.399 -1.121 1.00 1.81 O ATOM 0 H ASP A 23 -8.036 -1.261 -4.098 1.00 0.26 H new ATOM 0 HA ASP A 23 -7.666 -1.294 -1.224 1.00 0.26 H new ATOM 0 HB2 ASP A 23 -6.518 -2.652 -3.598 1.00 0.29 H new ATOM 0 HB3 ASP A 23 -5.467 -2.449 -2.210 1.00 0.29 H new ATOM 317 N LYS A 24 -5.984 0.763 -3.159 1.00 0.20 N ATOM 318 CA LYS A 24 -5.100 1.925 -3.185 1.00 0.18 C ATOM 319 C LYS A 24 -5.098 2.743 -1.880 1.00 0.19 C ATOM 320 O LYS A 24 -4.044 2.842 -1.255 1.00 0.20 O ATOM 321 CB LYS A 24 -5.387 2.772 -4.439 1.00 0.21 C ATOM 322 CG LYS A 24 -4.688 4.141 -4.461 1.00 0.35 C ATOM 323 CD LYS A 24 -5.156 5.034 -5.626 1.00 0.49 C ATOM 324 CE LYS A 24 -6.672 5.289 -5.721 1.00 2.09 C ATOM 325 NZ LYS A 24 -7.242 5.842 -4.476 1.00 2.42 N ATOM 0 H LYS A 24 -6.424 0.580 -4.061 1.00 0.20 H new ATOM 0 HA LYS A 24 -4.077 1.556 -3.251 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -5.080 2.208 -5.320 1.00 0.21 H new ATOM 0 HB3 LYS A 24 -6.463 2.927 -4.518 1.00 0.21 H new ATOM 0 HG2 LYS A 24 -4.876 4.654 -3.518 1.00 0.35 H new ATOM 0 HG3 LYS A 24 -3.611 3.992 -4.534 1.00 0.35 H new ATOM 0 HD2 LYS A 24 -4.651 5.997 -5.544 1.00 0.49 H new ATOM 0 HD3 LYS A 24 -4.826 4.579 -6.560 1.00 0.49 H new ATOM 0 HE2 LYS A 24 -6.868 5.979 -6.542 1.00 2.09 H new ATOM 0 HE3 LYS A 24 -7.178 4.354 -5.962 1.00 2.09 H new ATOM 0 HZ1 LYS A 24 -8.241 5.564 -4.398 1.00 2.42 H new ATOM 0 HZ2 LYS A 24 -6.715 5.473 -3.659 1.00 2.42 H new ATOM 0 HZ3 LYS A 24 -7.172 6.880 -4.493 1.00 2.42 H new ATOM 339 N PRO A 25 -6.210 3.367 -1.448 1.00 0.23 N ATOM 340 CA PRO A 25 -6.208 4.158 -0.226 1.00 0.27 C ATOM 341 C PRO A 25 -5.954 3.251 0.977 1.00 0.28 C ATOM 342 O PRO A 25 -5.153 3.579 1.846 1.00 0.31 O ATOM 343 CB PRO A 25 -7.578 4.824 -0.157 1.00 0.33 C ATOM 344 CG PRO A 25 -8.494 3.897 -0.948 1.00 0.32 C ATOM 345 CD PRO A 25 -7.562 3.219 -1.956 1.00 0.35 C ATOM 0 HA PRO A 25 -5.420 4.911 -0.219 1.00 0.27 H new ATOM 0 HB2 PRO A 25 -7.916 4.931 0.874 1.00 0.33 H new ATOM 0 HB3 PRO A 25 -7.555 5.824 -0.590 1.00 0.33 H new ATOM 0 HG2 PRO A 25 -8.978 3.167 -0.299 1.00 0.32 H new ATOM 0 HG3 PRO A 25 -9.286 4.453 -1.449 1.00 0.32 H new ATOM 0 HD2 PRO A 25 -7.818 2.166 -2.070 1.00 0.35 H new ATOM 0 HD3 PRO A 25 -7.657 3.679 -2.940 1.00 0.35 H new ATOM 353 N GLY A 26 -6.612 2.097 1.019 1.00 0.30 N ATOM 354 CA GLY A 26 -6.362 1.078 2.020 1.00 0.33 C ATOM 355 C GLY A 26 -4.874 0.742 2.154 1.00 0.30 C ATOM 356 O GLY A 26 -4.408 0.435 3.239 1.00 0.35 O ATOM 0 H GLY A 26 -7.340 1.845 0.350 1.00 0.30 H new ATOM 0 HA2 GLY A 26 -6.743 1.418 2.983 1.00 0.33 H new ATOM 0 HA3 GLY A 26 -6.913 0.174 1.760 1.00 0.33 H new ATOM 360 N CYS A 27 -4.128 0.723 1.055 1.00 0.25 N ATOM 361 CA CYS A 27 -2.757 0.260 1.007 1.00 0.23 C ATOM 362 C CYS A 27 -1.853 1.435 1.328 1.00 0.24 C ATOM 363 O CYS A 27 -1.158 1.445 2.334 1.00 0.32 O ATOM 364 CB CYS A 27 -2.487 -0.322 -0.383 1.00 0.21 C ATOM 365 SG CYS A 27 -0.828 -0.977 -0.680 1.00 0.23 S ATOM 0 H CYS A 27 -4.476 1.040 0.150 1.00 0.25 H new ATOM 0 HA CYS A 27 -2.565 -0.526 1.737 1.00 0.23 H new ATOM 0 HB2 CYS A 27 -3.206 -1.121 -0.563 1.00 0.21 H new ATOM 0 HB3 CYS A 27 -2.683 0.455 -1.122 1.00 0.21 H new ATOM 370 N LEU A 28 -1.889 2.445 0.457 1.00 0.21 N ATOM 371 CA LEU A 28 -1.041 3.622 0.544 1.00 0.21 C ATOM 372 C LEU A 28 -1.458 4.449 1.721 1.00 0.20 C ATOM 373 O LEU A 28 -0.624 4.816 2.521 1.00 0.24 O ATOM 374 CB LEU A 28 -1.062 4.438 -0.747 1.00 0.22 C ATOM 375 CG LEU A 28 -0.986 5.979 -0.637 1.00 0.25 C ATOM 376 CD1 LEU A 28 0.230 6.512 -1.394 1.00 0.34 C ATOM 377 CD2 LEU A 28 -2.287 6.578 -1.169 1.00 0.32 C ATOM 0 H LEU A 28 -2.523 2.462 -0.342 1.00 0.21 H new ATOM 0 HA LEU A 28 -0.010 3.297 0.684 1.00 0.21 H new ATOM 0 HB2 LEU A 28 -0.227 4.106 -1.364 1.00 0.22 H new ATOM 0 HB3 LEU A 28 -1.976 4.187 -1.285 1.00 0.22 H new ATOM 0 HG LEU A 28 -0.866 6.270 0.406 1.00 0.25 H new ATOM 0 HD11 LEU A 28 0.267 7.598 -1.305 1.00 0.34 H new ATOM 0 HD12 LEU A 28 1.138 6.083 -0.972 1.00 0.34 H new ATOM 0 HD13 LEU A 28 0.153 6.236 -2.446 1.00 0.34 H new ATOM 0 HD21 LEU A 28 -2.244 7.665 -1.096 1.00 0.32 H new ATOM 0 HD22 LEU A 28 -2.421 6.289 -2.212 1.00 0.32 H new ATOM 0 HD23 LEU A 28 -3.126 6.208 -0.580 1.00 0.32 H new ATOM 389 N GLY A 29 -2.729 4.800 1.800 1.00 0.20 N ATOM 390 CA GLY A 29 -3.232 5.581 2.922 1.00 0.24 C ATOM 391 C GLY A 29 -2.838 4.936 4.254 1.00 0.24 C ATOM 392 O GLY A 29 -2.475 5.645 5.191 1.00 0.31 O ATOM 0 H GLY A 29 -3.433 4.558 1.103 1.00 0.20 H new ATOM 0 HA2 GLY A 29 -2.835 6.595 2.872 1.00 0.24 H new ATOM 0 HA3 GLY A 29 -4.317 5.660 2.858 1.00 0.24 H new ATOM 396 N MET A 30 -2.856 3.598 4.337 1.00 0.23 N ATOM 397 CA MET A 30 -2.324 2.922 5.515 1.00 0.27 C ATOM 398 C MET A 30 -0.803 3.075 5.594 1.00 0.27 C ATOM 399 O MET A 30 -0.293 3.522 6.612 1.00 0.31 O ATOM 400 CB MET A 30 -2.730 1.446 5.564 1.00 0.35 C ATOM 401 CG MET A 30 -4.205 1.273 5.955 1.00 1.10 C ATOM 402 SD MET A 30 -4.700 -0.456 6.205 1.00 2.17 S ATOM 403 CE MET A 30 -6.487 -0.332 5.976 1.00 2.96 C ATOM 0 H MET A 30 -3.226 2.979 3.616 1.00 0.23 H new ATOM 0 HA MET A 30 -2.763 3.405 6.388 1.00 0.27 H new ATOM 0 HB2 MET A 30 -2.556 0.989 4.590 1.00 0.35 H new ATOM 0 HB3 MET A 30 -2.100 0.919 6.281 1.00 0.35 H new ATOM 0 HG2 MET A 30 -4.396 1.832 6.871 1.00 1.10 H new ATOM 0 HG3 MET A 30 -4.831 1.711 5.178 1.00 1.10 H new ATOM 0 HE1 MET A 30 -6.939 -1.316 6.099 1.00 2.96 H new ATOM 0 HE2 MET A 30 -6.902 0.352 6.716 1.00 2.96 H new ATOM 0 HE3 MET A 30 -6.700 0.043 4.975 1.00 2.96 H new ATOM 413 N VAL A 31 -0.063 2.713 4.545 1.00 0.26 N ATOM 414 CA VAL A 31 1.394 2.793 4.528 1.00 0.31 C ATOM 415 C VAL A 31 1.889 4.193 4.928 1.00 0.31 C ATOM 416 O VAL A 31 2.802 4.316 5.735 1.00 0.37 O ATOM 417 CB VAL A 31 1.943 2.287 3.174 1.00 0.36 C ATOM 418 CG1 VAL A 31 3.359 2.798 2.890 1.00 0.43 C ATOM 419 CG2 VAL A 31 1.952 0.751 3.160 1.00 0.49 C ATOM 0 H VAL A 31 -0.463 2.354 3.678 1.00 0.26 H new ATOM 0 HA VAL A 31 1.799 2.127 5.290 1.00 0.31 H new ATOM 0 HB VAL A 31 1.286 2.675 2.396 1.00 0.36 H new ATOM 0 HG11 VAL A 31 3.698 2.414 1.928 1.00 0.43 H new ATOM 0 HG12 VAL A 31 3.354 3.888 2.865 1.00 0.43 H new ATOM 0 HG13 VAL A 31 4.033 2.456 3.675 1.00 0.43 H new ATOM 0 HG21 VAL A 31 2.339 0.398 2.204 1.00 0.49 H new ATOM 0 HG22 VAL A 31 2.586 0.383 3.967 1.00 0.49 H new ATOM 0 HG23 VAL A 31 0.937 0.380 3.299 1.00 0.49 H new ATOM 429 N TRP A 32 1.275 5.250 4.397 1.00 0.29 N ATOM 430 CA TRP A 32 1.574 6.637 4.725 1.00 0.32 C ATOM 431 C TRP A 32 1.406 6.889 6.221 1.00 0.35 C ATOM 432 O TRP A 32 2.061 7.775 6.766 1.00 0.46 O ATOM 433 CB TRP A 32 0.667 7.575 3.907 1.00 0.31 C ATOM 434 CG TRP A 32 1.178 8.070 2.583 1.00 0.33 C ATOM 435 CD1 TRP A 32 2.155 7.506 1.834 1.00 0.34 C ATOM 436 CD2 TRP A 32 0.634 9.149 1.763 1.00 0.35 C ATOM 437 NE1 TRP A 32 2.324 8.225 0.668 1.00 0.36 N ATOM 438 CE2 TRP A 32 1.395 9.239 0.561 1.00 0.36 C ATOM 439 CE3 TRP A 32 -0.453 10.039 1.899 1.00 0.39 C ATOM 440 CZ2 TRP A 32 1.115 10.183 -0.439 1.00 0.40 C ATOM 441 CZ3 TRP A 32 -0.758 10.976 0.894 1.00 0.43 C ATOM 442 CH2 TRP A 32 0.032 11.061 -0.266 1.00 0.43 C ATOM 0 H TRP A 32 0.532 5.158 3.704 1.00 0.29 H new ATOM 0 HA TRP A 32 2.613 6.842 4.468 1.00 0.32 H new ATOM 0 HB2 TRP A 32 -0.276 7.057 3.729 1.00 0.31 H new ATOM 0 HB3 TRP A 32 0.442 8.444 4.525 1.00 0.31 H new ATOM 0 HD1 TRP A 32 2.718 6.626 2.108 1.00 0.34 H new ATOM 0 HE1 TRP A 32 3.045 8.031 -0.027 1.00 0.36 H new ATOM 0 HE3 TRP A 32 -1.062 10.000 2.790 1.00 0.39 H new ATOM 0 HZ2 TRP A 32 1.724 10.234 -1.330 1.00 0.40 H new ATOM 0 HZ3 TRP A 32 -1.605 11.635 1.015 1.00 0.43 H new ATOM 0 HH2 TRP A 32 -0.193 11.799 -1.022 1.00 0.43 H new ATOM 453 N ASN A 33 0.523 6.145 6.892 1.00 0.31 N ATOM 454 CA ASN A 33 0.358 6.275 8.325 1.00 0.33 C ATOM 455 C ASN A 33 1.575 5.674 9.047 1.00 0.33 C ATOM 456 O ASN A 33 1.796 4.461 8.981 1.00 0.34 O ATOM 457 CB ASN A 33 -0.939 5.612 8.788 1.00 0.41 C ATOM 458 CG ASN A 33 -1.140 5.905 10.263 1.00 0.49 C ATOM 459 OD1 ASN A 33 -0.428 5.366 11.100 1.00 1.16 O ATOM 460 ND2 ASN A 33 -2.067 6.795 10.601 1.00 1.84 N ATOM 0 H ASN A 33 -0.084 5.449 6.458 1.00 0.31 H new ATOM 0 HA ASN A 33 0.292 7.334 8.576 1.00 0.33 H new ATOM 0 HB2 ASN A 33 -1.783 5.989 8.210 1.00 0.41 H new ATOM 0 HB3 ASN A 33 -0.893 4.536 8.620 1.00 0.41 H new ATOM 0 HD21 ASN A 33 -2.200 7.046 11.581 1.00 1.84 H new ATOM 0 HD22 ASN A 33 -2.645 7.228 9.881 1.00 1.84 H new