USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 167 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 CYS N :NH3+ 150:sc= 0.293 (180deg=0.0757) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.394 X(o=-0.39,f=-0.39) USER MOD Single : A 7 ASN : amide:sc= -0.68 K(o=-0.68,f=-6.8!) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= -0.0227 (180deg=-0.174) USER MOD Single : A 12 MET CE :methyl 173:sc= -0.154 (180deg=-0.17) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.736 K(o=-0.74,f=0.0019) USER MOD Single : A 17 GLN : amide:sc= -0.0079 X(o=-0.0079,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.064 -2.759 -7.707 1.00 1.57 N ATOM 2 CA CYS A 1 0.376 -1.895 -6.589 1.00 1.10 C ATOM 3 C CYS A 1 0.132 -0.430 -6.931 1.00 0.72 C ATOM 4 O CYS A 1 0.166 -0.048 -8.100 1.00 0.91 O ATOM 5 CB CYS A 1 1.861 -2.126 -6.295 1.00 1.08 C ATOM 6 SG CYS A 1 2.294 -3.872 -5.992 1.00 1.21 S ATOM 0 H1 CYS A 1 0.518 -3.621 -7.729 1.00 1.57 H new ATOM 0 H2 CYS A 1 -1.062 -3.018 -7.573 1.00 1.57 H new ATOM 0 H3 CYS A 1 0.043 -2.246 -8.605 1.00 1.57 H new ATOM 0 HA CYS A 1 -0.202 -2.150 -5.701 1.00 1.10 H new ATOM 0 HB2 CYS A 1 2.449 -1.757 -7.135 1.00 1.08 H new ATOM 0 HB3 CYS A 1 2.145 -1.535 -5.424 1.00 1.08 H new ATOM 13 N SER A 2 -0.126 0.381 -5.910 1.00 0.70 N ATOM 14 CA SER A 2 -0.403 1.799 -6.105 1.00 0.86 C ATOM 15 C SER A 2 0.327 2.630 -5.057 1.00 0.73 C ATOM 16 O SER A 2 -0.159 3.675 -4.620 1.00 0.80 O ATOM 17 CB SER A 2 -1.909 2.046 -6.005 1.00 1.40 C ATOM 18 OG SER A 2 -2.629 1.174 -6.865 1.00 1.87 O ATOM 0 H SER A 2 -0.149 0.079 -4.936 1.00 0.70 H new ATOM 0 HA SER A 2 -0.051 2.095 -7.093 1.00 0.86 H new ATOM 0 HB2 SER A 2 -2.237 1.899 -4.976 1.00 1.40 H new ATOM 0 HB3 SER A 2 -2.129 3.081 -6.265 1.00 1.40 H new ATOM 0 HG SER A 2 -3.589 1.351 -6.781 1.00 1.87 H new ATOM 24 N CYS A 3 1.504 2.172 -4.667 1.00 0.74 N ATOM 25 CA CYS A 3 2.280 2.852 -3.648 1.00 0.67 C ATOM 26 C CYS A 3 3.443 3.609 -4.266 1.00 0.80 C ATOM 27 O CYS A 3 4.333 3.020 -4.874 1.00 1.00 O ATOM 28 CB CYS A 3 2.771 1.862 -2.594 1.00 0.67 C ATOM 29 SG CYS A 3 3.468 0.320 -3.265 1.00 0.99 S ATOM 0 H CYS A 3 1.943 1.331 -5.042 1.00 0.74 H new ATOM 0 HA CYS A 3 1.633 3.578 -3.156 1.00 0.67 H new ATOM 0 HB2 CYS A 3 3.528 2.351 -1.981 1.00 0.67 H new ATOM 0 HB3 CYS A 3 1.940 1.612 -1.935 1.00 0.67 H new ATOM 34 N ASN A 4 3.421 4.924 -4.103 1.00 0.96 N ATOM 35 CA ASN A 4 4.462 5.795 -4.646 1.00 1.19 C ATOM 36 C ASN A 4 4.613 7.021 -3.756 1.00 0.86 C ATOM 37 O ASN A 4 5.719 7.510 -3.534 1.00 1.09 O ATOM 38 CB ASN A 4 4.127 6.268 -6.074 1.00 1.55 C ATOM 39 CG ASN A 4 3.752 5.144 -7.029 1.00 2.17 C ATOM 40 OD1 ASN A 4 2.572 4.831 -7.209 1.00 2.57 O ATOM 41 ND2 ASN A 4 4.747 4.532 -7.650 1.00 2.93 N ATOM 0 H ASN A 4 2.688 5.418 -3.595 1.00 0.96 H new ATOM 0 HA ASN A 4 5.387 5.220 -4.679 1.00 1.19 H new ATOM 0 HB2 ASN A 4 3.303 6.979 -6.026 1.00 1.55 H new ATOM 0 HB3 ASN A 4 4.986 6.803 -6.479 1.00 1.55 H new ATOM 0 HD21 ASN A 4 4.551 3.774 -8.303 1.00 2.93 H new ATOM 0 HD22 ASN A 4 5.710 4.819 -7.476 1.00 2.93 H new ATOM 48 N ASP A 5 3.492 7.506 -3.232 1.00 0.58 N ATOM 49 CA ASP A 5 3.490 8.677 -2.361 1.00 0.70 C ATOM 50 C ASP A 5 3.891 8.292 -0.941 1.00 0.65 C ATOM 51 O ASP A 5 4.039 9.150 -0.069 1.00 1.02 O ATOM 52 CB ASP A 5 2.099 9.322 -2.330 1.00 0.98 C ATOM 53 CG ASP A 5 1.527 9.576 -3.710 1.00 1.71 C ATOM 54 OD1 ASP A 5 1.789 10.652 -4.281 1.00 2.32 O ATOM 55 OD2 ASP A 5 0.815 8.687 -4.233 1.00 2.18 O ATOM 0 H ASP A 5 2.569 7.104 -3.396 1.00 0.58 H new ATOM 0 HA ASP A 5 4.212 9.390 -2.759 1.00 0.70 H new ATOM 0 HB2 ASP A 5 1.419 8.676 -1.775 1.00 0.98 H new ATOM 0 HB3 ASP A 5 2.155 10.266 -1.788 1.00 0.98 H new ATOM 60 N ILE A 6 4.066 6.998 -0.714 1.00 0.44 N ATOM 61 CA ILE A 6 4.369 6.492 0.618 1.00 0.46 C ATOM 62 C ILE A 6 5.759 5.854 0.675 1.00 0.59 C ATOM 63 O ILE A 6 6.557 5.991 -0.257 1.00 0.97 O ATOM 64 CB ILE A 6 3.312 5.471 1.092 1.00 0.45 C ATOM 65 CG1 ILE A 6 3.226 4.282 0.127 1.00 0.52 C ATOM 66 CG2 ILE A 6 1.950 6.146 1.238 1.00 0.62 C ATOM 67 CD1 ILE A 6 2.265 3.205 0.581 1.00 0.67 C ATOM 0 H ILE A 6 4.003 6.279 -1.435 1.00 0.44 H new ATOM 0 HA ILE A 6 4.351 7.351 1.288 1.00 0.46 H new ATOM 0 HB ILE A 6 3.618 5.091 2.067 1.00 0.45 H new ATOM 0 HG12 ILE A 6 2.918 4.642 -0.855 1.00 0.52 H new ATOM 0 HG13 ILE A 6 4.218 3.847 0.010 1.00 0.52 H new ATOM 0 HG21 ILE A 6 1.215 5.414 1.573 1.00 0.62 H new ATOM 0 HG22 ILE A 6 2.019 6.951 1.970 1.00 0.62 H new ATOM 0 HG23 ILE A 6 1.642 6.556 0.276 1.00 0.62 H new ATOM 0 HD11 ILE A 6 2.255 2.395 -0.149 1.00 0.67 H new ATOM 0 HD12 ILE A 6 2.584 2.817 1.549 1.00 0.67 H new ATOM 0 HD13 ILE A 6 1.263 3.625 0.671 1.00 0.67 H new ATOM 79 N ASN A 7 6.022 5.148 1.768 1.00 0.81 N ATOM 80 CA ASN A 7 7.335 4.578 2.048 1.00 1.05 C ATOM 81 C ASN A 7 7.451 3.155 1.505 1.00 0.65 C ATOM 82 O ASN A 7 6.458 2.563 1.081 1.00 1.13 O ATOM 83 CB ASN A 7 7.580 4.574 3.559 1.00 1.87 C ATOM 84 CG ASN A 7 6.641 3.633 4.294 1.00 2.50 C ATOM 85 OD1 ASN A 7 6.968 2.473 4.533 1.00 3.28 O ATOM 86 ND2 ASN A 7 5.458 4.119 4.629 1.00 2.58 N ATOM 0 H ASN A 7 5.327 4.954 2.489 1.00 0.81 H new ATOM 0 HA ASN A 7 8.086 5.192 1.551 1.00 1.05 H new ATOM 0 HB2 ASN A 7 8.611 4.282 3.757 1.00 1.87 H new ATOM 0 HB3 ASN A 7 7.455 5.585 3.948 1.00 1.87 H new ATOM 0 HD21 ASN A 7 4.778 3.525 5.104 1.00 2.58 H new ATOM 0 HD22 ASN A 7 5.225 5.088 4.413 1.00 2.58 H new ATOM 93 N ASP A 8 8.667 2.612 1.557 1.00 0.52 N ATOM 94 CA ASP A 8 8.961 1.277 1.026 1.00 0.63 C ATOM 95 C ASP A 8 8.231 0.201 1.813 1.00 0.46 C ATOM 96 O ASP A 8 7.558 -0.654 1.240 1.00 0.41 O ATOM 97 CB ASP A 8 10.464 0.977 1.086 1.00 1.21 C ATOM 98 CG ASP A 8 11.315 2.027 0.410 1.00 1.73 C ATOM 99 OD1 ASP A 8 11.551 1.915 -0.809 1.00 2.26 O ATOM 100 OD2 ASP A 8 11.764 2.964 1.105 1.00 2.35 O ATOM 0 H ASP A 8 9.475 3.081 1.966 1.00 0.52 H new ATOM 0 HA ASP A 8 8.624 1.269 -0.010 1.00 0.63 H new ATOM 0 HB2 ASP A 8 10.768 0.891 2.129 1.00 1.21 H new ATOM 0 HB3 ASP A 8 10.653 0.011 0.618 1.00 1.21 H new ATOM 105 N LYS A 9 8.369 0.265 3.133 1.00 0.44 N ATOM 106 CA LYS A 9 7.841 -0.760 4.036 1.00 0.39 C ATOM 107 C LYS A 9 6.363 -1.013 3.796 1.00 0.28 C ATOM 108 O LYS A 9 5.939 -2.151 3.601 1.00 0.31 O ATOM 109 CB LYS A 9 8.054 -0.336 5.485 1.00 0.55 C ATOM 110 CG LYS A 9 9.515 -0.175 5.854 1.00 1.21 C ATOM 111 CD LYS A 9 9.681 0.540 7.181 1.00 2.14 C ATOM 112 CE LYS A 9 11.136 0.593 7.615 1.00 2.73 C ATOM 113 NZ LYS A 9 12.001 1.228 6.589 1.00 3.58 N ATOM 0 H LYS A 9 8.850 1.028 3.610 1.00 0.44 H new ATOM 0 HA LYS A 9 8.381 -1.686 3.836 1.00 0.39 H new ATOM 0 HB2 LYS A 9 7.536 0.607 5.660 1.00 0.55 H new ATOM 0 HB3 LYS A 9 7.600 -1.076 6.143 1.00 0.55 H new ATOM 0 HG2 LYS A 9 9.987 -1.156 5.907 1.00 1.21 H new ATOM 0 HG3 LYS A 9 10.029 0.384 5.072 1.00 1.21 H new ATOM 0 HD2 LYS A 9 9.289 1.554 7.099 1.00 2.14 H new ATOM 0 HD3 LYS A 9 9.092 0.031 7.944 1.00 2.14 H new ATOM 0 HE2 LYS A 9 11.215 1.148 8.550 1.00 2.73 H new ATOM 0 HE3 LYS A 9 11.492 -0.418 7.814 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 12.941 1.413 6.994 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 12.095 0.591 5.772 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 11.574 2.125 6.282 1.00 3.58 H new ATOM 127 N GLU A 10 5.584 0.051 3.793 1.00 0.22 N ATOM 128 CA GLU A 10 4.151 -0.069 3.598 1.00 0.21 C ATOM 129 C GLU A 10 3.837 -0.424 2.150 1.00 0.18 C ATOM 130 O GLU A 10 2.926 -1.204 1.874 1.00 0.24 O ATOM 131 CB GLU A 10 3.466 1.235 3.997 1.00 0.29 C ATOM 132 CG GLU A 10 1.963 1.238 3.784 1.00 0.35 C ATOM 133 CD GLU A 10 1.316 2.483 4.345 1.00 0.70 C ATOM 134 OE1 GLU A 10 1.667 3.593 3.899 1.00 1.45 O ATOM 135 OE2 GLU A 10 0.472 2.357 5.258 1.00 0.98 O ATOM 0 H GLU A 10 5.917 1.006 3.923 1.00 0.22 H new ATOM 0 HA GLU A 10 3.772 -0.872 4.230 1.00 0.21 H new ATOM 0 HB2 GLU A 10 3.673 1.434 5.048 1.00 0.29 H new ATOM 0 HB3 GLU A 10 3.905 2.053 3.425 1.00 0.29 H new ATOM 0 HG2 GLU A 10 1.747 1.166 2.718 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.528 0.358 4.257 1.00 0.35 H new ATOM 142 N CYS A 11 4.617 0.136 1.232 1.00 0.18 N ATOM 143 CA CYS A 11 4.452 -0.125 -0.193 1.00 0.24 C ATOM 144 C CYS A 11 4.560 -1.619 -0.484 1.00 0.27 C ATOM 145 O CYS A 11 3.640 -2.221 -1.038 1.00 0.34 O ATOM 146 CB CYS A 11 5.501 0.661 -0.989 1.00 0.28 C ATOM 147 SG CYS A 11 5.442 0.432 -2.804 1.00 0.43 S ATOM 0 H CYS A 11 5.377 0.780 1.453 1.00 0.18 H new ATOM 0 HA CYS A 11 3.459 0.204 -0.499 1.00 0.24 H new ATOM 0 HB2 CYS A 11 5.379 1.722 -0.769 1.00 0.28 H new ATOM 0 HB3 CYS A 11 6.491 0.374 -0.635 1.00 0.28 H new ATOM 152 N MET A 12 5.670 -2.225 -0.075 1.00 0.25 N ATOM 153 CA MET A 12 5.878 -3.654 -0.282 1.00 0.32 C ATOM 154 C MET A 12 4.843 -4.473 0.482 1.00 0.32 C ATOM 155 O MET A 12 4.411 -5.525 0.016 1.00 0.41 O ATOM 156 CB MET A 12 7.285 -4.075 0.156 1.00 0.37 C ATOM 157 CG MET A 12 7.583 -3.768 1.613 1.00 0.45 C ATOM 158 SD MET A 12 8.392 -5.128 2.475 1.00 1.00 S ATOM 159 CE MET A 12 7.034 -6.295 2.572 1.00 0.88 C ATOM 0 H MET A 12 6.438 -1.750 0.400 1.00 0.25 H new ATOM 0 HA MET A 12 5.767 -3.847 -1.349 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.405 -5.145 -0.013 1.00 0.37 H new ATOM 0 HB3 MET A 12 8.019 -3.569 -0.471 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.217 -2.883 1.669 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.651 -3.525 2.124 1.00 0.45 H new ATOM 0 HE1 MET A 12 7.397 -7.244 2.968 1.00 0.88 H new ATOM 0 HE2 MET A 12 6.261 -5.899 3.230 1.00 0.88 H new ATOM 0 HE3 MET A 12 6.618 -6.452 1.577 1.00 0.88 H new ATOM 169 N TYR A 13 4.439 -3.970 1.648 1.00 0.26 N ATOM 170 CA TYR A 13 3.513 -4.682 2.519 1.00 0.29 C ATOM 171 C TYR A 13 2.212 -5.008 1.801 1.00 0.30 C ATOM 172 O TYR A 13 1.752 -6.150 1.818 1.00 0.35 O ATOM 173 CB TYR A 13 3.217 -3.855 3.772 1.00 0.33 C ATOM 174 CG TYR A 13 2.214 -4.501 4.704 1.00 0.45 C ATOM 175 CD1 TYR A 13 2.603 -5.513 5.572 1.00 0.60 C ATOM 176 CD2 TYR A 13 0.879 -4.105 4.708 1.00 0.51 C ATOM 177 CE1 TYR A 13 1.695 -6.111 6.421 1.00 0.74 C ATOM 178 CE2 TYR A 13 -0.036 -4.701 5.554 1.00 0.65 C ATOM 179 CZ TYR A 13 0.378 -5.703 6.406 1.00 0.75 C ATOM 180 OH TYR A 13 -0.528 -6.300 7.249 1.00 0.91 O ATOM 0 H TYR A 13 4.743 -3.066 2.010 1.00 0.26 H new ATOM 0 HA TYR A 13 3.988 -5.619 2.808 1.00 0.29 H new ATOM 0 HB2 TYR A 13 4.148 -3.687 4.314 1.00 0.33 H new ATOM 0 HB3 TYR A 13 2.842 -2.877 3.471 1.00 0.33 H new ATOM 0 HD1 TYR A 13 3.633 -5.837 5.582 1.00 0.60 H new ATOM 0 HD2 TYR A 13 0.554 -3.321 4.040 1.00 0.51 H new ATOM 0 HE1 TYR A 13 2.014 -6.894 7.093 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -1.069 -4.384 5.548 1.00 0.65 H new ATOM 0 HH TYR A 13 -1.412 -5.898 7.116 1.00 0.91 H new ATOM 190 N PHE A 14 1.618 -4.011 1.169 1.00 0.29 N ATOM 191 CA PHE A 14 0.333 -4.209 0.529 1.00 0.34 C ATOM 192 C PHE A 14 0.483 -4.325 -0.986 1.00 0.33 C ATOM 193 O PHE A 14 -0.504 -4.441 -1.696 1.00 0.41 O ATOM 194 CB PHE A 14 -0.633 -3.073 0.886 1.00 0.39 C ATOM 195 CG PHE A 14 -0.500 -1.863 0.012 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.646 -1.096 0.067 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.511 -1.495 -0.854 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.784 0.025 -0.722 1.00 0.33 C ATOM 199 CE2 PHE A 14 -1.382 -0.376 -1.647 1.00 0.50 C ATOM 200 CZ PHE A 14 -0.283 0.362 -1.624 1.00 0.44 C ATOM 0 H PHE A 14 2.000 -3.069 1.086 1.00 0.29 H new ATOM 0 HA PHE A 14 -0.082 -5.146 0.900 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.655 -3.445 0.821 1.00 0.39 H new ATOM 0 HB3 PHE A 14 -0.466 -2.780 1.923 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.445 -1.378 0.737 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.411 -2.090 -0.910 1.00 0.46 H new ATOM 0 HE1 PHE A 14 1.673 0.636 -0.664 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -2.194 -0.095 -2.301 1.00 0.50 H new ATOM 0 HZ PHE A 14 -0.189 1.214 -2.281 1.00 0.44 H new ATOM 210 N CYS A 15 1.713 -4.304 -1.481 1.00 0.30 N ATOM 211 CA CYS A 15 1.962 -4.437 -2.915 1.00 0.39 C ATOM 212 C CYS A 15 1.360 -5.751 -3.432 1.00 0.39 C ATOM 213 O CYS A 15 0.792 -5.810 -4.517 1.00 0.57 O ATOM 214 CB CYS A 15 3.471 -4.389 -3.185 1.00 0.47 C ATOM 215 SG CYS A 15 3.969 -3.795 -4.846 1.00 0.80 S ATOM 0 H CYS A 15 2.554 -4.196 -0.914 1.00 0.30 H new ATOM 0 HA CYS A 15 1.487 -3.610 -3.443 1.00 0.39 H new ATOM 0 HB2 CYS A 15 3.934 -3.746 -2.437 1.00 0.47 H new ATOM 0 HB3 CYS A 15 3.878 -5.390 -3.041 1.00 0.47 H new ATOM 220 N HIS A 16 1.446 -6.796 -2.620 1.00 0.30 N ATOM 221 CA HIS A 16 0.897 -8.101 -2.992 1.00 0.40 C ATOM 222 C HIS A 16 -0.526 -8.279 -2.462 1.00 0.44 C ATOM 223 O HIS A 16 -1.137 -9.334 -2.619 1.00 0.64 O ATOM 224 CB HIS A 16 1.780 -9.232 -2.467 1.00 0.47 C ATOM 225 CG HIS A 16 1.811 -9.362 -0.971 1.00 0.47 C ATOM 226 ND1 HIS A 16 1.404 -10.500 -0.315 1.00 0.58 N ATOM 227 CD2 HIS A 16 2.202 -8.494 -0.004 1.00 0.43 C ATOM 228 CE1 HIS A 16 1.538 -10.331 0.986 1.00 0.60 C ATOM 229 NE2 HIS A 16 2.022 -9.121 1.202 1.00 0.50 N ATOM 0 H HIS A 16 1.888 -6.770 -1.701 1.00 0.30 H new ATOM 0 HA HIS A 16 0.871 -8.141 -4.081 1.00 0.40 H new ATOM 0 HB2 HIS A 16 1.432 -10.173 -2.893 1.00 0.47 H new ATOM 0 HB3 HIS A 16 2.797 -9.076 -2.826 1.00 0.47 H new ATOM 0 HD2 HIS A 16 2.584 -7.495 -0.156 1.00 0.43 H new ATOM 0 HE1 HIS A 16 1.294 -11.058 1.746 1.00 0.60 H new ATOM 0 HE2 HIS A 16 2.228 -8.719 2.116 1.00 0.50 H new ATOM 238 N GLN A 17 -1.031 -7.241 -1.835 1.00 0.52 N ATOM 239 CA GLN A 17 -2.341 -7.279 -1.195 1.00 0.53 C ATOM 240 C GLN A 17 -3.344 -6.394 -1.936 1.00 0.59 C ATOM 241 O GLN A 17 -4.458 -6.823 -2.234 1.00 0.98 O ATOM 242 CB GLN A 17 -2.206 -6.836 0.264 1.00 0.48 C ATOM 243 CG GLN A 17 -3.532 -6.608 0.962 1.00 0.55 C ATOM 244 CD GLN A 17 -3.390 -6.510 2.466 1.00 0.90 C ATOM 245 OE1 GLN A 17 -3.454 -7.516 3.170 1.00 1.20 O ATOM 246 NE2 GLN A 17 -3.204 -5.300 2.969 1.00 1.69 N ATOM 0 H GLN A 17 -0.552 -6.345 -1.750 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.719 -8.301 -1.229 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.643 -7.592 0.812 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.624 -5.915 0.301 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -3.985 -5.692 0.583 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -4.212 -7.424 0.718 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -3.157 -4.492 2.349 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -3.108 -5.176 3.977 1.00 1.69 H new ATOM 255 N ASP A 18 -2.922 -5.167 -2.227 1.00 0.51 N ATOM 256 CA ASP A 18 -3.741 -4.177 -2.921 1.00 0.66 C ATOM 257 C ASP A 18 -4.970 -3.789 -2.113 1.00 0.62 C ATOM 258 O ASP A 18 -5.992 -4.479 -2.130 1.00 0.80 O ATOM 259 CB ASP A 18 -4.146 -4.664 -4.312 1.00 0.92 C ATOM 260 CG ASP A 18 -2.962 -4.778 -5.247 1.00 1.31 C ATOM 261 OD1 ASP A 18 -2.475 -3.735 -5.738 1.00 1.56 O ATOM 262 OD2 ASP A 18 -2.505 -5.913 -5.494 1.00 1.93 O ATOM 0 H ASP A 18 -1.991 -4.828 -1.985 1.00 0.51 H new ATOM 0 HA ASP A 18 -3.125 -3.285 -3.037 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -4.634 -5.635 -4.227 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.877 -3.976 -4.737 1.00 0.92 H new ATOM 267 N VAL A 19 -4.861 -2.684 -1.388 1.00 0.64 N ATOM 268 CA VAL A 19 -5.971 -2.166 -0.628 1.00 0.73 C ATOM 269 C VAL A 19 -6.779 -1.192 -1.477 1.00 1.06 C ATOM 270 O VAL A 19 -6.249 -0.220 -2.019 1.00 1.41 O ATOM 271 CB VAL A 19 -5.515 -1.489 0.682 1.00 0.93 C ATOM 272 CG1 VAL A 19 -4.884 -2.508 1.617 1.00 1.27 C ATOM 273 CG2 VAL A 19 -4.549 -0.347 0.410 1.00 1.27 C ATOM 0 H VAL A 19 -4.006 -2.132 -1.316 1.00 0.64 H new ATOM 0 HA VAL A 19 -6.601 -3.011 -0.351 1.00 0.73 H new ATOM 0 HB VAL A 19 -6.398 -1.070 1.165 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -4.569 -2.013 2.535 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -5.612 -3.284 1.855 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -4.018 -2.959 1.132 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -4.248 0.108 1.354 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -3.668 -0.730 -0.105 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -5.037 0.402 -0.214 1.00 1.27 H new ATOM 283 N ILE A 20 -8.058 -1.480 -1.604 1.00 1.24 N ATOM 284 CA ILE A 20 -8.970 -0.665 -2.404 1.00 1.68 C ATOM 285 C ILE A 20 -9.490 0.536 -1.619 1.00 1.81 C ATOM 286 O ILE A 20 -10.517 1.121 -1.957 1.00 2.38 O ATOM 287 CB ILE A 20 -10.156 -1.506 -2.937 1.00 2.01 C ATOM 288 CG1 ILE A 20 -10.715 -2.462 -1.864 1.00 2.06 C ATOM 289 CG2 ILE A 20 -9.724 -2.291 -4.165 1.00 2.15 C ATOM 290 CD1 ILE A 20 -11.500 -1.780 -0.762 1.00 2.22 C ATOM 0 H ILE A 20 -8.501 -2.283 -1.159 1.00 1.24 H new ATOM 0 HA ILE A 20 -8.398 -0.293 -3.254 1.00 1.68 H new ATOM 0 HB ILE A 20 -10.956 -0.816 -3.207 1.00 2.01 H new ATOM 0 HG12 ILE A 20 -11.358 -3.197 -2.349 1.00 2.06 H new ATOM 0 HG13 ILE A 20 -9.886 -3.010 -1.416 1.00 2.06 H new ATOM 0 HG21 ILE A 20 -10.564 -2.880 -4.534 1.00 2.15 H new ATOM 0 HG22 ILE A 20 -9.396 -1.600 -4.942 1.00 2.15 H new ATOM 0 HG23 ILE A 20 -8.902 -2.956 -3.901 1.00 2.15 H new ATOM 0 HD11 ILE A 20 -11.855 -2.527 -0.052 1.00 2.22 H new ATOM 0 HD12 ILE A 20 -10.858 -1.066 -0.246 1.00 2.22 H new ATOM 0 HD13 ILE A 20 -12.352 -1.255 -1.194 1.00 2.22 H new ATOM 302 N TRP A 21 -8.759 0.907 -0.579 1.00 1.93 N ATOM 303 CA TRP A 21 -9.156 2.002 0.287 1.00 2.10 C ATOM 304 C TRP A 21 -8.380 3.267 -0.056 1.00 2.32 C ATOM 305 O TRP A 21 -7.163 3.329 0.133 1.00 2.61 O ATOM 306 CB TRP A 21 -8.924 1.630 1.755 1.00 2.03 C ATOM 307 CG TRP A 21 -9.707 0.431 2.186 1.00 1.99 C ATOM 308 CD1 TRP A 21 -9.352 -0.875 2.032 1.00 1.89 C ATOM 309 CD2 TRP A 21 -10.981 0.431 2.833 1.00 2.48 C ATOM 310 NE1 TRP A 21 -10.331 -1.692 2.541 1.00 2.20 N ATOM 311 CE2 TRP A 21 -11.340 -0.913 3.043 1.00 2.55 C ATOM 312 CE3 TRP A 21 -11.852 1.436 3.260 1.00 3.11 C ATOM 313 CZ2 TRP A 21 -12.536 -1.275 3.652 1.00 3.15 C ATOM 314 CZ3 TRP A 21 -13.037 1.075 3.866 1.00 3.70 C ATOM 315 CH2 TRP A 21 -13.369 -0.269 4.062 1.00 3.69 C ATOM 0 H TRP A 21 -7.881 0.460 -0.314 1.00 1.93 H new ATOM 0 HA TRP A 21 -10.218 2.192 0.132 1.00 2.10 H new ATOM 0 HB2 TRP A 21 -7.862 1.439 1.912 1.00 2.03 H new ATOM 0 HB3 TRP A 21 -9.192 2.478 2.385 1.00 2.03 H new ATOM 0 HD1 TRP A 21 -8.435 -1.218 1.576 1.00 1.89 H new ATOM 0 HE1 TRP A 21 -10.310 -2.712 2.545 1.00 2.20 H new ATOM 0 HE3 TRP A 21 -11.602 2.477 3.118 1.00 3.11 H new ATOM 0 HZ2 TRP A 21 -12.799 -2.313 3.796 1.00 3.15 H new ATOM 0 HZ3 TRP A 21 -13.720 1.844 4.195 1.00 3.70 H new ATOM 0 HH2 TRP A 21 -14.301 -0.518 4.547 1.00 3.69 H new ATOM 326 N ASP A 22 -9.080 4.258 -0.583 1.00 2.55 N ATOM 327 CA ASP A 22 -8.483 5.561 -0.837 1.00 2.87 C ATOM 328 C ASP A 22 -9.237 6.621 -0.047 1.00 3.17 C ATOM 329 O ASP A 22 -10.340 7.028 -0.425 1.00 3.66 O ATOM 330 CB ASP A 22 -8.494 5.897 -2.329 1.00 3.17 C ATOM 331 CG ASP A 22 -7.790 7.207 -2.633 1.00 3.66 C ATOM 332 OD1 ASP A 22 -6.676 7.429 -2.111 1.00 4.21 O ATOM 333 OD2 ASP A 22 -8.342 8.022 -3.396 1.00 3.85 O ATOM 0 H ASP A 22 -10.063 4.186 -0.844 1.00 2.55 H new ATOM 0 HA ASP A 22 -7.442 5.537 -0.515 1.00 2.87 H new ATOM 0 HB2 ASP A 22 -8.012 5.092 -2.883 1.00 3.17 H new ATOM 0 HB3 ASP A 22 -9.525 5.952 -2.679 1.00 3.17 H new ATOM 338 N GLU A 23 -8.641 7.037 1.063 1.00 3.52 N ATOM 339 CA GLU A 23 -9.291 7.950 1.999 1.00 4.29 C ATOM 340 C GLU A 23 -9.620 9.289 1.352 1.00 4.27 C ATOM 341 O GLU A 23 -8.732 9.983 0.847 1.00 4.51 O ATOM 342 CB GLU A 23 -8.412 8.173 3.233 1.00 5.33 C ATOM 343 CG GLU A 23 -8.496 7.056 4.267 1.00 6.02 C ATOM 344 CD GLU A 23 -8.069 5.705 3.729 1.00 7.01 C ATOM 345 OE1 GLU A 23 -6.849 5.439 3.686 1.00 7.43 O ATOM 346 OE2 GLU A 23 -8.950 4.897 3.365 1.00 7.56 O ATOM 0 H GLU A 23 -7.701 6.755 1.340 1.00 3.52 H new ATOM 0 HA GLU A 23 -10.228 7.484 2.302 1.00 4.29 H new ATOM 0 HB2 GLU A 23 -7.376 8.280 2.913 1.00 5.33 H new ATOM 0 HB3 GLU A 23 -8.699 9.113 3.705 1.00 5.33 H new ATOM 0 HG2 GLU A 23 -7.869 7.313 5.121 1.00 6.02 H new ATOM 0 HG3 GLU A 23 -9.520 6.986 4.633 1.00 6.02 H new ATOM 353 N PRO A 24 -10.911 9.659 1.352 1.00 4.47 N ATOM 354 CA PRO A 24 -11.378 10.932 0.841 1.00 4.96 C ATOM 355 C PRO A 24 -11.417 11.998 1.930 1.00 5.68 C ATOM 356 O PRO A 24 -12.488 12.192 2.543 1.00 6.11 O ATOM 357 CB PRO A 24 -12.796 10.613 0.356 1.00 5.41 C ATOM 358 CG PRO A 24 -13.207 9.343 1.046 1.00 5.26 C ATOM 359 CD PRO A 24 -12.032 8.855 1.856 1.00 4.77 C ATOM 360 OXT PRO A 24 -10.369 12.622 2.186 1.00 6.13 O ATOM 0 HA PRO A 24 -10.727 11.333 0.064 1.00 4.96 H new ATOM 0 HB2 PRO A 24 -13.481 11.425 0.599 1.00 5.41 H new ATOM 0 HB3 PRO A 24 -12.817 10.491 -0.727 1.00 5.41 H new ATOM 0 HG2 PRO A 24 -14.068 9.520 1.691 1.00 5.26 H new ATOM 0 HG3 PRO A 24 -13.506 8.591 0.315 1.00 5.26 H new ATOM 0 HD2 PRO A 24 -12.189 9.009 2.924 1.00 4.77 H new ATOM 0 HD3 PRO A 24 -11.859 7.789 1.710 1.00 4.77 H new TER 368 PRO A 24