USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ -142:sc= 0.0361 (180deg=-0.0637) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0396 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.19) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.488 X(o=-0.49,f=-0.0094) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.248 -0.136 -2.365 1.00 1.10 N ATOM 2 CA THR A 1 -8.660 1.204 -2.651 1.00 0.43 C ATOM 3 C THR A 1 -7.476 1.499 -1.730 1.00 0.36 C ATOM 4 O THR A 1 -7.455 1.064 -0.577 1.00 0.35 O ATOM 5 CB THR A 1 -9.742 2.278 -2.473 1.00 1.36 C ATOM 6 OG1 THR A 1 -10.378 2.158 -1.209 1.00 2.04 O ATOM 7 CG2 THR A 1 -10.817 2.233 -3.541 1.00 2.07 C ATOM 0 H1 THR A 1 -9.533 -0.587 -3.257 1.00 1.10 H new ATOM 0 H2 THR A 1 -8.541 -0.730 -1.887 1.00 1.10 H new ATOM 0 H3 THR A 1 -10.080 -0.026 -1.751 1.00 1.10 H new ATOM 0 HA THR A 1 -8.294 1.211 -3.678 1.00 0.43 H new ATOM 0 HB THR A 1 -9.214 3.228 -2.554 1.00 1.36 H new ATOM 0 HG1 THR A 1 -11.062 2.854 -1.119 1.00 2.04 H new ATOM 0 HG21 THR A 1 -11.549 3.019 -3.354 1.00 2.07 H new ATOM 0 HG22 THR A 1 -10.363 2.385 -4.520 1.00 2.07 H new ATOM 0 HG23 THR A 1 -11.313 1.263 -3.518 1.00 2.07 H new ATOM 17 N PRO A 2 -6.471 2.247 -2.230 1.00 0.35 N ATOM 18 CA PRO A 2 -5.275 2.606 -1.459 1.00 0.31 C ATOM 19 C PRO A 2 -5.473 3.844 -0.586 1.00 0.29 C ATOM 20 O PRO A 2 -4.577 4.684 -0.467 1.00 0.38 O ATOM 21 CB PRO A 2 -4.254 2.873 -2.564 1.00 0.40 C ATOM 22 CG PRO A 2 -5.058 3.447 -3.679 1.00 0.50 C ATOM 23 CD PRO A 2 -6.420 2.801 -3.599 1.00 0.42 C ATOM 0 HA PRO A 2 -4.986 1.830 -0.750 1.00 0.31 H new ATOM 0 HB2 PRO A 2 -3.482 3.567 -2.232 1.00 0.40 H new ATOM 0 HB3 PRO A 2 -3.749 1.956 -2.869 1.00 0.40 H new ATOM 0 HG2 PRO A 2 -5.136 4.530 -3.584 1.00 0.50 H new ATOM 0 HG3 PRO A 2 -4.588 3.244 -4.641 1.00 0.50 H new ATOM 0 HD2 PRO A 2 -7.216 3.526 -3.766 1.00 0.42 H new ATOM 0 HD3 PRO A 2 -6.537 2.020 -4.351 1.00 0.42 H new ATOM 31 N TYR A 3 -6.642 3.942 0.038 1.00 0.24 N ATOM 32 CA TYR A 3 -6.954 5.059 0.916 1.00 0.28 C ATOM 33 C TYR A 3 -6.542 4.732 2.350 1.00 0.24 C ATOM 34 O TYR A 3 -5.704 5.421 2.932 1.00 0.30 O ATOM 35 CB TYR A 3 -8.447 5.385 0.850 1.00 0.30 C ATOM 36 CG TYR A 3 -8.748 6.752 0.279 1.00 0.64 C ATOM 37 CD1 TYR A 3 -8.880 6.939 -1.093 1.00 1.56 C ATOM 38 CD2 TYR A 3 -8.898 7.856 1.108 1.00 1.30 C ATOM 39 CE1 TYR A 3 -9.153 8.187 -1.619 1.00 1.86 C ATOM 40 CE2 TYR A 3 -9.172 9.107 0.590 1.00 1.56 C ATOM 41 CZ TYR A 3 -9.298 9.267 -0.774 1.00 1.47 C ATOM 42 OH TYR A 3 -9.570 10.512 -1.295 1.00 1.89 O ATOM 0 H TYR A 3 -7.392 3.256 -0.050 1.00 0.24 H new ATOM 0 HA TYR A 3 -6.395 5.934 0.584 1.00 0.28 H new ATOM 0 HB2 TYR A 3 -8.948 4.630 0.244 1.00 0.30 H new ATOM 0 HB3 TYR A 3 -8.868 5.320 1.853 1.00 0.30 H new ATOM 0 HD1 TYR A 3 -8.767 6.095 -1.758 1.00 1.56 H new ATOM 0 HD2 TYR A 3 -8.799 7.734 2.177 1.00 1.30 H new ATOM 0 HE1 TYR A 3 -9.252 8.316 -2.687 1.00 1.86 H new ATOM 0 HE2 TYR A 3 -9.287 9.955 1.249 1.00 1.56 H new ATOM 0 HH TYR A 3 -9.643 11.163 -0.566 1.00 1.89 H new ATOM 52 N PRO A 4 -7.126 3.666 2.942 1.00 0.18 N ATOM 53 CA PRO A 4 -6.820 3.246 4.300 1.00 0.22 C ATOM 54 C PRO A 4 -5.745 2.153 4.370 1.00 0.18 C ATOM 55 O PRO A 4 -5.561 1.537 5.422 1.00 0.25 O ATOM 56 CB PRO A 4 -8.167 2.699 4.764 1.00 0.25 C ATOM 57 CG PRO A 4 -8.775 2.095 3.535 1.00 0.19 C ATOM 58 CD PRO A 4 -8.141 2.778 2.341 1.00 0.15 C ATOM 0 HA PRO A 4 -6.413 4.056 4.905 1.00 0.22 H new ATOM 0 HB2 PRO A 4 -8.043 1.955 5.551 1.00 0.25 H new ATOM 0 HB3 PRO A 4 -8.797 3.490 5.170 1.00 0.25 H new ATOM 0 HG2 PRO A 4 -8.594 1.020 3.504 1.00 0.19 H new ATOM 0 HG3 PRO A 4 -9.856 2.237 3.531 1.00 0.19 H new ATOM 0 HD2 PRO A 4 -7.689 2.056 1.661 1.00 0.15 H new ATOM 0 HD3 PRO A 4 -8.876 3.342 1.766 1.00 0.15 H new ATOM 66 N VAL A 5 -5.036 1.909 3.258 1.00 0.10 N ATOM 67 CA VAL A 5 -3.996 0.885 3.242 1.00 0.09 C ATOM 68 C VAL A 5 -2.633 1.501 3.526 1.00 0.08 C ATOM 69 O VAL A 5 -2.032 2.140 2.665 1.00 0.09 O ATOM 70 CB VAL A 5 -3.943 0.113 1.901 1.00 0.11 C ATOM 71 CG1 VAL A 5 -3.734 -1.373 2.154 1.00 0.25 C ATOM 72 CG2 VAL A 5 -5.205 0.345 1.076 1.00 0.18 C ATOM 0 H VAL A 5 -5.165 2.401 2.374 1.00 0.10 H new ATOM 0 HA VAL A 5 -4.251 0.172 4.026 1.00 0.09 H new ATOM 0 HB VAL A 5 -3.098 0.493 1.327 1.00 0.11 H new ATOM 0 HG11 VAL A 5 -3.699 -1.903 1.202 1.00 0.25 H new ATOM 0 HG12 VAL A 5 -2.795 -1.523 2.687 1.00 0.25 H new ATOM 0 HG13 VAL A 5 -4.558 -1.759 2.754 1.00 0.25 H new ATOM 0 HG21 VAL A 5 -5.136 -0.211 0.141 1.00 0.18 H new ATOM 0 HG22 VAL A 5 -6.075 0.004 1.638 1.00 0.18 H new ATOM 0 HG23 VAL A 5 -5.308 1.408 0.859 1.00 0.18 H new ATOM 82 N ASN A 6 -2.159 1.308 4.750 1.00 0.08 N ATOM 83 CA ASN A 6 -0.865 1.847 5.174 1.00 0.09 C ATOM 84 C ASN A 6 0.262 0.856 4.903 1.00 0.07 C ATOM 85 O ASN A 6 0.023 -0.340 4.721 1.00 0.08 O ATOM 86 CB ASN A 6 -0.886 2.216 6.662 1.00 0.11 C ATOM 87 CG ASN A 6 -1.451 1.113 7.541 1.00 0.75 C ATOM 88 OD1 ASN A 6 -0.768 0.135 7.843 1.00 1.59 O ATOM 89 ND2 ASN A 6 -2.705 1.266 7.956 1.00 1.37 N ATOM 0 H ASN A 6 -2.650 0.781 5.472 1.00 0.08 H new ATOM 0 HA ASN A 6 -0.681 2.749 4.590 1.00 0.09 H new ATOM 0 HB2 ASN A 6 0.128 2.448 6.987 1.00 0.11 H new ATOM 0 HB3 ASN A 6 -1.479 3.120 6.798 1.00 0.11 H new ATOM 0 HD21 ASN A 6 -3.136 0.557 8.549 1.00 1.37 H new ATOM 0 HD22 ASN A 6 -3.236 2.093 7.682 1.00 1.37 H new ATOM 96 N CYS A 7 1.494 1.366 4.883 1.00 0.07 N ATOM 97 CA CYS A 7 2.671 0.524 4.638 1.00 0.06 C ATOM 98 C CYS A 7 3.975 1.307 4.774 1.00 0.07 C ATOM 99 O CYS A 7 3.979 2.534 4.891 1.00 0.11 O ATOM 100 CB CYS A 7 2.617 -0.099 3.233 1.00 0.06 C ATOM 101 SG CYS A 7 2.400 1.107 1.879 1.00 0.07 S ATOM 0 H CYS A 7 1.705 2.353 5.032 1.00 0.07 H new ATOM 0 HA CYS A 7 2.652 -0.260 5.395 1.00 0.06 H new ATOM 0 HB2 CYS A 7 3.537 -0.658 3.061 1.00 0.06 H new ATOM 0 HB3 CYS A 7 1.797 -0.817 3.199 1.00 0.06 H new ATOM 106 N LYS A 8 5.082 0.568 4.716 1.00 0.08 N ATOM 107 CA LYS A 8 6.422 1.143 4.784 1.00 0.10 C ATOM 108 C LYS A 8 7.167 0.820 3.488 1.00 0.11 C ATOM 109 O LYS A 8 7.775 1.696 2.871 1.00 0.17 O ATOM 110 CB LYS A 8 7.193 0.595 5.989 1.00 0.13 C ATOM 111 CG LYS A 8 6.456 0.755 7.310 1.00 0.65 C ATOM 112 CD LYS A 8 7.383 0.541 8.497 1.00 1.45 C ATOM 113 CE LYS A 8 6.669 0.797 9.815 1.00 2.13 C ATOM 114 NZ LYS A 8 7.613 1.221 10.887 1.00 2.96 N ATOM 0 H LYS A 8 5.074 -0.447 4.620 1.00 0.08 H new ATOM 0 HA LYS A 8 6.341 2.223 4.904 1.00 0.10 H new ATOM 0 HB2 LYS A 8 7.402 -0.462 5.825 1.00 0.13 H new ATOM 0 HB3 LYS A 8 8.155 1.103 6.056 1.00 0.13 H new ATOM 0 HG2 LYS A 8 6.018 1.752 7.365 1.00 0.65 H new ATOM 0 HG3 LYS A 8 5.633 0.042 7.357 1.00 0.65 H new ATOM 0 HD2 LYS A 8 7.766 -0.479 8.482 1.00 1.45 H new ATOM 0 HD3 LYS A 8 8.243 1.205 8.413 1.00 1.45 H new ATOM 0 HE2 LYS A 8 5.911 1.568 9.673 1.00 2.13 H new ATOM 0 HE3 LYS A 8 6.148 -0.108 10.127 1.00 2.13 H new ATOM 0 HZ1 LYS A 8 7.086 1.385 11.769 1.00 2.96 H new ATOM 0 HZ2 LYS A 8 8.321 0.475 11.041 1.00 2.96 H new ATOM 0 HZ3 LYS A 8 8.091 2.099 10.601 1.00 2.96 H new ATOM 128 N THR A 9 7.084 -0.450 3.075 1.00 0.09 N ATOM 129 CA THR A 9 7.714 -0.920 1.843 1.00 0.10 C ATOM 130 C THR A 9 6.643 -1.257 0.796 1.00 0.09 C ATOM 131 O THR A 9 5.447 -1.087 1.045 1.00 0.08 O ATOM 132 CB THR A 9 8.588 -2.148 2.123 1.00 0.11 C ATOM 133 OG1 THR A 9 7.793 -3.264 2.485 1.00 0.85 O ATOM 134 CG2 THR A 9 9.599 -1.929 3.229 1.00 0.86 C ATOM 0 H THR A 9 6.580 -1.175 3.585 1.00 0.09 H new ATOM 0 HA THR A 9 8.349 -0.125 1.452 1.00 0.10 H new ATOM 0 HB THR A 9 9.125 -2.331 1.192 1.00 0.11 H new ATOM 0 HG1 THR A 9 8.372 -4.036 2.657 1.00 0.85 H new ATOM 0 HG21 THR A 9 10.183 -2.838 3.374 1.00 0.86 H new ATOM 0 HG22 THR A 9 10.265 -1.110 2.957 1.00 0.86 H new ATOM 0 HG23 THR A 9 9.078 -1.681 4.154 1.00 0.86 H new ATOM 142 N ASP A 10 7.078 -1.731 -0.372 1.00 0.11 N ATOM 143 CA ASP A 10 6.155 -2.082 -1.453 1.00 0.10 C ATOM 144 C ASP A 10 5.205 -3.216 -1.046 1.00 0.08 C ATOM 145 O ASP A 10 3.983 -3.055 -1.081 1.00 0.08 O ATOM 146 CB ASP A 10 6.937 -2.480 -2.709 1.00 0.13 C ATOM 147 CG ASP A 10 6.149 -2.248 -3.983 1.00 1.02 C ATOM 148 OD1 ASP A 10 6.151 -1.103 -4.484 1.00 1.64 O ATOM 149 OD2 ASP A 10 5.529 -3.211 -4.480 1.00 1.91 O ATOM 0 H ASP A 10 8.062 -1.881 -0.594 1.00 0.11 H new ATOM 0 HA ASP A 10 5.550 -1.201 -1.666 1.00 0.10 H new ATOM 0 HB2 ASP A 10 7.865 -1.910 -2.751 1.00 0.13 H new ATOM 0 HB3 ASP A 10 7.213 -3.533 -2.643 1.00 0.13 H new ATOM 154 N ARG A 11 5.775 -4.362 -0.663 1.00 0.09 N ATOM 155 CA ARG A 11 4.981 -5.527 -0.258 1.00 0.09 C ATOM 156 C ARG A 11 4.310 -5.340 1.111 1.00 0.07 C ATOM 157 O ARG A 11 3.621 -6.243 1.590 1.00 0.08 O ATOM 158 CB ARG A 11 5.861 -6.780 -0.230 1.00 0.13 C ATOM 159 CG ARG A 11 6.418 -7.169 -1.591 1.00 1.38 C ATOM 160 CD ARG A 11 7.700 -7.977 -1.457 1.00 2.03 C ATOM 161 NE ARG A 11 8.595 -7.785 -2.599 1.00 2.86 N ATOM 162 CZ ARG A 11 9.858 -8.218 -2.641 1.00 3.55 C ATOM 163 NH1 ARG A 11 10.384 -8.870 -1.606 1.00 3.75 N ATOM 164 NH2 ARG A 11 10.599 -7.997 -3.721 1.00 4.48 N ATOM 0 H ARG A 11 6.784 -4.509 -0.625 1.00 0.09 H new ATOM 0 HA ARG A 11 4.188 -5.641 -0.997 1.00 0.09 H new ATOM 0 HB2 ARG A 11 6.690 -6.615 0.458 1.00 0.13 H new ATOM 0 HB3 ARG A 11 5.279 -7.613 0.166 1.00 0.13 H new ATOM 0 HG2 ARG A 11 5.675 -7.751 -2.137 1.00 1.38 H new ATOM 0 HG3 ARG A 11 6.612 -6.270 -2.176 1.00 1.38 H new ATOM 0 HD2 ARG A 11 8.215 -7.689 -0.541 1.00 2.03 H new ATOM 0 HD3 ARG A 11 7.453 -9.035 -1.364 1.00 2.03 H new ATOM 0 HE ARG A 11 8.232 -7.290 -3.413 1.00 2.86 H new ATOM 0 HH11 ARG A 11 9.822 -9.042 -0.773 1.00 3.75 H new ATOM 0 HH12 ARG A 11 11.349 -9.197 -1.647 1.00 3.75 H new ATOM 0 HH21 ARG A 11 10.204 -7.497 -4.517 1.00 4.48 H new ATOM 0 HH22 ARG A 11 11.564 -8.327 -3.754 1.00 4.48 H new ATOM 178 N ASP A 12 4.478 -4.166 1.730 1.00 0.06 N ATOM 179 CA ASP A 12 3.854 -3.898 3.021 1.00 0.06 C ATOM 180 C ASP A 12 2.371 -3.625 2.827 1.00 0.05 C ATOM 181 O ASP A 12 1.562 -3.847 3.729 1.00 0.07 O ATOM 182 CB ASP A 12 4.529 -2.717 3.720 1.00 0.06 C ATOM 183 CG ASP A 12 5.586 -3.143 4.726 1.00 0.11 C ATOM 184 OD1 ASP A 12 6.113 -4.272 4.608 1.00 1.15 O ATOM 185 OD2 ASP A 12 5.893 -2.342 5.632 1.00 1.05 O ATOM 0 H ASP A 12 5.036 -3.397 1.359 1.00 0.06 H new ATOM 0 HA ASP A 12 3.975 -4.776 3.656 1.00 0.06 H new ATOM 0 HB2 ASP A 12 4.989 -2.073 2.970 1.00 0.06 H new ATOM 0 HB3 ASP A 12 3.771 -2.122 4.229 1.00 0.06 H new ATOM 190 N CYS A 13 2.022 -3.167 1.623 1.00 0.04 N ATOM 191 CA CYS A 13 0.642 -2.891 1.278 1.00 0.04 C ATOM 192 C CYS A 13 0.013 -4.105 0.586 1.00 0.05 C ATOM 193 O CYS A 13 -0.938 -3.961 -0.182 1.00 0.06 O ATOM 194 CB CYS A 13 0.568 -1.664 0.369 1.00 0.05 C ATOM 195 SG CYS A 13 -0.618 -0.401 0.919 1.00 0.07 S ATOM 0 H CYS A 13 2.687 -2.981 0.872 1.00 0.04 H new ATOM 0 HA CYS A 13 0.084 -2.687 2.192 1.00 0.04 H new ATOM 0 HB2 CYS A 13 1.558 -1.213 0.304 1.00 0.05 H new ATOM 0 HB3 CYS A 13 0.298 -1.986 -0.637 1.00 0.05 H new ATOM 200 N VAL A 14 0.555 -5.305 0.861 1.00 0.06 N ATOM 201 CA VAL A 14 0.048 -6.541 0.264 1.00 0.08 C ATOM 202 C VAL A 14 -1.473 -6.663 0.419 1.00 0.09 C ATOM 203 O VAL A 14 -2.142 -7.248 -0.436 1.00 0.10 O ATOM 204 CB VAL A 14 0.745 -7.785 0.867 1.00 0.10 C ATOM 205 CG1 VAL A 14 0.016 -8.291 2.106 1.00 0.16 C ATOM 206 CG2 VAL A 14 0.867 -8.884 -0.179 1.00 0.11 C ATOM 0 H VAL A 14 1.344 -5.439 1.494 1.00 0.06 H new ATOM 0 HA VAL A 14 0.279 -6.496 -0.800 1.00 0.08 H new ATOM 0 HB VAL A 14 1.747 -7.489 1.178 1.00 0.10 H new ATOM 0 HG11 VAL A 14 0.534 -9.165 2.502 1.00 0.16 H new ATOM 0 HG12 VAL A 14 -0.003 -7.507 2.863 1.00 0.16 H new ATOM 0 HG13 VAL A 14 -1.005 -8.564 1.841 1.00 0.16 H new ATOM 0 HG21 VAL A 14 1.359 -9.752 0.261 1.00 0.11 H new ATOM 0 HG22 VAL A 14 -0.126 -9.168 -0.526 1.00 0.11 H new ATOM 0 HG23 VAL A 14 1.456 -8.521 -1.021 1.00 0.11 H new ATOM 216 N MET A 15 -2.013 -6.095 1.505 1.00 0.09 N ATOM 217 CA MET A 15 -3.455 -6.126 1.759 1.00 0.11 C ATOM 218 C MET A 15 -4.227 -5.501 0.593 1.00 0.12 C ATOM 219 O MET A 15 -5.369 -5.878 0.324 1.00 0.15 O ATOM 220 CB MET A 15 -3.784 -5.384 3.058 1.00 0.15 C ATOM 221 CG MET A 15 -3.381 -6.141 4.313 1.00 0.75 C ATOM 222 SD MET A 15 -3.568 -5.155 5.810 1.00 1.65 S ATOM 223 CE MET A 15 -2.872 -6.263 7.034 1.00 2.14 C ATOM 0 H MET A 15 -1.472 -5.609 2.220 1.00 0.09 H new ATOM 0 HA MET A 15 -3.758 -7.168 1.858 1.00 0.11 H new ATOM 0 HB2 MET A 15 -3.282 -4.417 3.051 1.00 0.15 H new ATOM 0 HB3 MET A 15 -4.855 -5.186 3.092 1.00 0.15 H new ATOM 0 HG2 MET A 15 -3.987 -7.043 4.399 1.00 0.75 H new ATOM 0 HG3 MET A 15 -2.343 -6.462 4.221 1.00 0.75 H new ATOM 0 HE1 MET A 15 -2.916 -5.793 8.017 1.00 2.14 H new ATOM 0 HE2 MET A 15 -3.442 -7.192 7.050 1.00 2.14 H new ATOM 0 HE3 MET A 15 -1.834 -6.479 6.781 1.00 2.14 H new ATOM 233 N CYS A 16 -3.590 -4.552 -0.101 1.00 0.13 N ATOM 234 CA CYS A 16 -4.203 -3.882 -1.241 1.00 0.17 C ATOM 235 C CYS A 16 -4.033 -4.717 -2.512 1.00 0.18 C ATOM 236 O CYS A 16 -4.996 -4.928 -3.253 1.00 0.22 O ATOM 237 CB CYS A 16 -3.582 -2.493 -1.434 1.00 0.20 C ATOM 238 SG CYS A 16 -4.704 -1.274 -2.195 1.00 0.24 S ATOM 0 H CYS A 16 -2.645 -4.233 0.113 1.00 0.13 H new ATOM 0 HA CYS A 16 -5.269 -3.769 -1.043 1.00 0.17 H new ATOM 0 HB2 CYS A 16 -3.256 -2.115 -0.465 1.00 0.20 H new ATOM 0 HB3 CYS A 16 -2.691 -2.588 -2.055 1.00 0.20 H new ATOM 243 N GLY A 17 -2.809 -5.196 -2.759 1.00 0.15 N ATOM 244 CA GLY A 17 -2.551 -6.007 -3.943 1.00 0.18 C ATOM 245 C GLY A 17 -1.195 -6.696 -3.912 1.00 0.15 C ATOM 246 O GLY A 17 -0.514 -6.704 -2.884 1.00 0.12 O ATOM 0 H GLY A 17 -1.997 -5.037 -2.163 1.00 0.15 H new ATOM 0 HA2 GLY A 17 -3.333 -6.761 -4.037 1.00 0.18 H new ATOM 0 HA3 GLY A 17 -2.610 -5.375 -4.829 1.00 0.18 H new ATOM 250 N LEU A 18 -0.803 -7.274 -5.050 1.00 0.19 N ATOM 251 CA LEU A 18 0.476 -7.969 -5.173 1.00 0.19 C ATOM 252 C LEU A 18 1.566 -7.025 -5.670 1.00 0.17 C ATOM 253 O LEU A 18 1.891 -6.996 -6.859 1.00 0.19 O ATOM 254 CB LEU A 18 0.348 -9.172 -6.110 1.00 0.25 C ATOM 255 CG LEU A 18 -0.605 -10.271 -5.633 1.00 1.01 C ATOM 256 CD1 LEU A 18 -1.098 -11.100 -6.811 1.00 1.68 C ATOM 257 CD2 LEU A 18 0.078 -11.161 -4.603 1.00 1.65 C ATOM 0 H LEU A 18 -1.360 -7.273 -5.905 1.00 0.19 H new ATOM 0 HA LEU A 18 0.759 -8.327 -4.183 1.00 0.19 H new ATOM 0 HB2 LEU A 18 0.011 -8.819 -7.085 1.00 0.25 H new ATOM 0 HB3 LEU A 18 1.337 -9.608 -6.253 1.00 0.25 H new ATOM 0 HG LEU A 18 -1.466 -9.797 -5.162 1.00 1.01 H new ATOM 0 HD11 LEU A 18 -1.774 -11.876 -6.452 1.00 1.68 H new ATOM 0 HD12 LEU A 18 -1.626 -10.455 -7.514 1.00 1.68 H new ATOM 0 HD13 LEU A 18 -0.247 -11.563 -7.311 1.00 1.68 H new ATOM 0 HD21 LEU A 18 -0.615 -11.936 -4.276 1.00 1.65 H new ATOM 0 HD22 LEU A 18 0.957 -11.625 -5.049 1.00 1.65 H new ATOM 0 HD23 LEU A 18 0.381 -10.559 -3.746 1.00 1.65 H new ATOM 269 N GLY A 19 2.115 -6.250 -4.746 1.00 0.12 N ATOM 270 CA GLY A 19 3.161 -5.296 -5.082 1.00 0.11 C ATOM 271 C GLY A 19 2.606 -3.897 -5.238 1.00 0.09 C ATOM 272 O GLY A 19 2.313 -3.460 -6.353 1.00 0.11 O ATOM 0 H GLY A 19 1.854 -6.263 -3.760 1.00 0.12 H new ATOM 0 HA2 GLY A 19 3.924 -5.301 -4.303 1.00 0.11 H new ATOM 0 HA3 GLY A 19 3.649 -5.600 -6.008 1.00 0.11 H new ATOM 276 N ILE A 20 2.428 -3.210 -4.113 1.00 0.07 N ATOM 277 CA ILE A 20 1.863 -1.866 -4.110 1.00 0.08 C ATOM 278 C ILE A 20 2.897 -0.804 -3.769 1.00 0.10 C ATOM 279 O ILE A 20 3.633 -0.937 -2.791 1.00 0.23 O ATOM 280 CB ILE A 20 0.713 -1.761 -3.089 1.00 0.08 C ATOM 281 CG1 ILE A 20 0.062 -3.126 -2.861 1.00 0.08 C ATOM 282 CG2 ILE A 20 -0.313 -0.735 -3.543 1.00 0.12 C ATOM 283 CD1 ILE A 20 -0.353 -3.819 -4.141 1.00 0.09 C ATOM 0 H ILE A 20 2.669 -3.565 -3.188 1.00 0.07 H new ATOM 0 HA ILE A 20 1.496 -1.688 -5.121 1.00 0.08 H new ATOM 0 HB ILE A 20 1.128 -1.426 -2.138 1.00 0.08 H new ATOM 0 HG12 ILE A 20 0.759 -3.766 -2.320 1.00 0.08 H new ATOM 0 HG13 ILE A 20 -0.814 -3.000 -2.225 1.00 0.08 H new ATOM 0 HG21 ILE A 20 -1.117 -0.675 -2.809 1.00 0.12 H new ATOM 0 HG22 ILE A 20 0.165 0.240 -3.638 1.00 0.12 H new ATOM 0 HG23 ILE A 20 -0.724 -1.033 -4.508 1.00 0.12 H new ATOM 0 HD11 ILE A 20 -0.807 -4.781 -3.903 1.00 0.09 H new ATOM 0 HD12 ILE A 20 -1.074 -3.199 -4.673 1.00 0.09 H new ATOM 0 HD13 ILE A 20 0.523 -3.977 -4.770 1.00 0.09 H new ATOM 295 N SER A 21 2.920 0.271 -4.556 1.00 0.12 N ATOM 296 CA SER A 21 3.838 1.374 -4.299 1.00 0.12 C ATOM 297 C SER A 21 3.433 2.060 -3.001 1.00 0.11 C ATOM 298 O SER A 21 2.270 2.425 -2.821 1.00 0.16 O ATOM 299 CB SER A 21 3.829 2.378 -5.453 1.00 0.15 C ATOM 300 OG SER A 21 4.232 1.768 -6.667 1.00 0.74 O ATOM 0 H SER A 21 2.318 0.399 -5.369 1.00 0.12 H new ATOM 0 HA SER A 21 4.851 0.981 -4.211 1.00 0.12 H new ATOM 0 HB2 SER A 21 2.829 2.795 -5.567 1.00 0.15 H new ATOM 0 HB3 SER A 21 4.496 3.208 -5.221 1.00 0.15 H new ATOM 0 HG SER A 21 4.215 2.432 -7.388 1.00 0.74 H new ATOM 306 N CYS A 22 4.383 2.204 -2.087 1.00 0.11 N ATOM 307 CA CYS A 22 4.099 2.815 -0.795 1.00 0.09 C ATOM 308 C CYS A 22 4.467 4.295 -0.767 1.00 0.09 C ATOM 309 O CYS A 22 5.601 4.675 -1.065 1.00 0.11 O ATOM 310 CB CYS A 22 4.835 2.067 0.319 1.00 0.10 C ATOM 311 SG CYS A 22 4.075 2.255 1.964 1.00 0.09 S ATOM 0 H CYS A 22 5.351 1.908 -2.214 1.00 0.11 H new ATOM 0 HA CYS A 22 3.024 2.742 -0.630 1.00 0.09 H new ATOM 0 HB2 CYS A 22 4.874 1.007 0.067 1.00 0.10 H new ATOM 0 HB3 CYS A 22 5.865 2.422 0.363 1.00 0.10 H new ATOM 316 N LYS A 23 3.495 5.119 -0.377 1.00 0.09 N ATOM 317 CA LYS A 23 3.686 6.559 -0.267 1.00 0.11 C ATOM 318 C LYS A 23 4.055 6.903 1.174 1.00 0.08 C ATOM 319 O LYS A 23 4.531 6.033 1.899 1.00 0.08 O ATOM 320 CB LYS A 23 2.416 7.302 -0.705 1.00 0.18 C ATOM 321 CG LYS A 23 1.259 7.188 0.278 1.00 1.09 C ATOM 322 CD LYS A 23 -0.080 7.119 -0.440 1.00 1.75 C ATOM 323 CE LYS A 23 -0.603 8.505 -0.786 1.00 2.35 C ATOM 324 NZ LYS A 23 -0.289 8.885 -2.192 1.00 2.90 N ATOM 0 H LYS A 23 2.557 4.805 -0.130 1.00 0.09 H new ATOM 0 HA LYS A 23 4.495 6.874 -0.925 1.00 0.11 H new ATOM 0 HB2 LYS A 23 2.655 8.356 -0.847 1.00 0.18 H new ATOM 0 HB3 LYS A 23 2.096 6.914 -1.672 1.00 0.18 H new ATOM 0 HG2 LYS A 23 1.389 6.297 0.893 1.00 1.09 H new ATOM 0 HG3 LYS A 23 1.268 8.045 0.952 1.00 1.09 H new ATOM 0 HD2 LYS A 23 0.026 6.531 -1.352 1.00 1.75 H new ATOM 0 HD3 LYS A 23 -0.805 6.603 0.190 1.00 1.75 H new ATOM 0 HE2 LYS A 23 -1.682 8.533 -0.635 1.00 2.35 H new ATOM 0 HE3 LYS A 23 -0.167 9.237 -0.106 1.00 2.35 H new ATOM 0 HZ1 LYS A 23 -0.663 9.836 -2.386 1.00 2.90 H new ATOM 0 HZ2 LYS A 23 0.742 8.883 -2.330 1.00 2.90 H new ATOM 0 HZ3 LYS A 23 -0.727 8.201 -2.842 1.00 2.90 H new ATOM 338 N ASN A 24 3.836 8.162 1.570 1.00 0.11 N ATOM 339 CA ASN A 24 4.139 8.646 2.919 1.00 0.14 C ATOM 340 C ASN A 24 3.428 7.819 3.996 1.00 0.13 C ATOM 341 O ASN A 24 2.547 8.309 4.707 1.00 0.16 O ATOM 342 CB ASN A 24 3.753 10.124 3.048 1.00 0.20 C ATOM 343 CG ASN A 24 4.566 10.847 4.106 1.00 0.97 C ATOM 344 OD1 ASN A 24 5.680 11.301 3.845 1.00 1.72 O ATOM 345 ND2 ASN A 24 4.013 10.958 5.312 1.00 1.70 N ATOM 0 H ASN A 24 3.441 8.877 0.959 1.00 0.11 H new ATOM 0 HA ASN A 24 5.212 8.536 3.075 1.00 0.14 H new ATOM 0 HB2 ASN A 24 3.893 10.618 2.086 1.00 0.20 H new ATOM 0 HB3 ASN A 24 2.694 10.199 3.294 1.00 0.20 H new ATOM 0 HD21 ASN A 24 4.515 11.434 6.062 1.00 1.70 H new ATOM 0 HD22 ASN A 24 3.087 10.567 5.486 1.00 1.70 H new ATOM 352 N GLY A 25 3.824 6.557 4.091 1.00 0.11 N ATOM 353 CA GLY A 25 3.248 5.640 5.052 1.00 0.12 C ATOM 354 C GLY A 25 1.902 5.088 4.614 1.00 0.10 C ATOM 355 O GLY A 25 1.132 4.616 5.452 1.00 0.11 O ATOM 0 H GLY A 25 4.551 6.146 3.505 1.00 0.11 H new ATOM 0 HA2 GLY A 25 3.938 4.812 5.215 1.00 0.12 H new ATOM 0 HA3 GLY A 25 3.131 6.150 6.008 1.00 0.12 H new ATOM 359 N TYR A 26 1.603 5.145 3.307 1.00 0.10 N ATOM 360 CA TYR A 26 0.315 4.643 2.812 1.00 0.09 C ATOM 361 C TYR A 26 0.419 4.005 1.424 1.00 0.08 C ATOM 362 O TYR A 26 1.509 3.847 0.878 1.00 0.09 O ATOM 363 CB TYR A 26 -0.721 5.772 2.808 1.00 0.11 C ATOM 364 CG TYR A 26 -1.141 6.188 4.199 1.00 0.13 C ATOM 365 CD1 TYR A 26 -1.725 5.272 5.064 1.00 1.19 C ATOM 366 CD2 TYR A 26 -0.938 7.484 4.653 1.00 1.21 C ATOM 367 CE1 TYR A 26 -2.099 5.634 6.340 1.00 1.20 C ATOM 368 CE2 TYR A 26 -1.309 7.855 5.932 1.00 1.22 C ATOM 369 CZ TYR A 26 -1.888 6.927 6.771 1.00 0.20 C ATOM 370 OH TYR A 26 -2.260 7.292 8.045 1.00 0.24 O ATOM 0 H TYR A 26 2.220 5.525 2.589 1.00 0.10 H new ATOM 0 HA TYR A 26 -0.005 3.855 3.493 1.00 0.09 H new ATOM 0 HB2 TYR A 26 -0.309 6.635 2.285 1.00 0.11 H new ATOM 0 HB3 TYR A 26 -1.600 5.450 2.249 1.00 0.11 H new ATOM 0 HD1 TYR A 26 -1.889 4.258 4.731 1.00 1.19 H new ATOM 0 HD2 TYR A 26 -0.484 8.213 3.998 1.00 1.21 H new ATOM 0 HE1 TYR A 26 -2.555 4.909 6.999 1.00 1.20 H new ATOM 0 HE2 TYR A 26 -1.146 8.867 6.272 1.00 1.22 H new ATOM 0 HH TYR A 26 -2.042 8.236 8.192 1.00 0.24 H new ATOM 380 N CYS A 27 -0.738 3.620 0.877 1.00 0.09 N ATOM 381 CA CYS A 27 -0.812 2.972 -0.432 1.00 0.09 C ATOM 382 C CYS A 27 -1.029 3.983 -1.554 1.00 0.11 C ATOM 383 O CYS A 27 -1.821 4.918 -1.420 1.00 0.13 O ATOM 384 CB CYS A 27 -1.952 1.953 -0.440 1.00 0.09 C ATOM 385 SG CYS A 27 -1.434 0.251 -0.818 1.00 0.09 S ATOM 0 H CYS A 27 -1.644 3.749 1.328 1.00 0.09 H new ATOM 0 HA CYS A 27 0.141 2.472 -0.608 1.00 0.09 H new ATOM 0 HB2 CYS A 27 -2.440 1.964 0.535 1.00 0.09 H new ATOM 0 HB3 CYS A 27 -2.697 2.265 -1.172 1.00 0.09 H new ATOM 390 N GLN A 28 -0.330 3.773 -2.667 1.00 0.14 N ATOM 391 CA GLN A 28 -0.444 4.645 -3.834 1.00 0.16 C ATOM 392 C GLN A 28 -1.517 4.136 -4.799 1.00 0.14 C ATOM 393 O GLN A 28 -2.406 4.886 -5.204 1.00 0.23 O ATOM 394 CB GLN A 28 0.900 4.745 -4.559 1.00 0.20 C ATOM 395 CG GLN A 28 1.670 6.015 -4.239 1.00 0.25 C ATOM 396 CD GLN A 28 3.092 5.985 -4.770 1.00 0.28 C ATOM 397 OE1 GLN A 28 3.371 6.496 -5.855 1.00 0.49 O ATOM 398 NE2 GLN A 28 3.999 5.384 -4.007 1.00 0.30 N ATOM 0 H GLN A 28 0.326 3.001 -2.786 1.00 0.14 H new ATOM 0 HA GLN A 28 -0.736 5.635 -3.484 1.00 0.16 H new ATOM 0 HB2 GLN A 28 1.512 3.883 -4.294 1.00 0.20 H new ATOM 0 HB3 GLN A 28 0.728 4.695 -5.634 1.00 0.20 H new ATOM 0 HG2 GLN A 28 1.145 6.871 -4.664 1.00 0.25 H new ATOM 0 HG3 GLN A 28 1.692 6.160 -3.159 1.00 0.25 H new ATOM 0 HE21 GLN A 28 3.724 4.974 -3.115 1.00 0.30 H new ATOM 0 HE22 GLN A 28 4.970 5.333 -4.314 1.00 0.30 H new ATOM 407 N GLY A 29 -1.418 2.854 -5.164 1.00 0.11 N ATOM 408 CA GLY A 29 -2.371 2.253 -6.081 1.00 0.12 C ATOM 409 C GLY A 29 -2.056 0.793 -6.349 1.00 0.31 C ATOM 410 O GLY A 29 -1.167 0.480 -7.144 1.00 0.45 O ATOM 0 H GLY A 29 -0.688 2.221 -4.836 1.00 0.11 H new ATOM 0 HA2 GLY A 29 -3.376 2.337 -5.667 1.00 0.12 H new ATOM 0 HA3 GLY A 29 -2.367 2.804 -7.022 1.00 0.12 H new ATOM 414 N CYS A 30 -2.777 -0.097 -5.671 1.00 0.48 N ATOM 415 CA CYS A 30 -2.571 -1.535 -5.816 1.00 0.74 C ATOM 416 C CYS A 30 -3.235 -2.072 -7.095 1.00 0.56 C ATOM 417 O CYS A 30 -3.009 -1.536 -8.183 1.00 0.88 O ATOM 418 CB CYS A 30 -3.092 -2.257 -4.566 1.00 1.04 C ATOM 419 SG CYS A 30 -4.818 -1.861 -4.134 1.00 0.63 S ATOM 0 H CYS A 30 -3.513 0.155 -5.012 1.00 0.48 H new ATOM 0 HA CYS A 30 -1.503 -1.729 -5.912 1.00 0.74 H new ATOM 0 HB2 CYS A 30 -3.006 -3.333 -4.720 1.00 1.04 H new ATOM 0 HB3 CYS A 30 -2.451 -2.004 -3.721 1.00 1.04 H new ATOM 424 N THR A 31 -4.041 -3.131 -6.969 1.00 0.41 N ATOM 425 CA THR A 31 -4.716 -3.730 -8.118 1.00 0.53 C ATOM 426 C THR A 31 -6.169 -3.264 -8.210 1.00 0.96 C ATOM 427 O THR A 31 -6.845 -3.208 -7.160 1.00 1.58 O ATOM 428 CB THR A 31 -4.654 -5.263 -8.033 1.00 1.08 C ATOM 429 OG1 THR A 31 -5.408 -5.745 -6.931 1.00 1.71 O ATOM 430 CG2 THR A 31 -3.242 -5.803 -7.896 1.00 0.95 C ATOM 431 OXT THR A 31 -6.619 -2.957 -9.334 1.00 1.66 O ATOM 0 H THR A 31 -4.240 -3.590 -6.080 1.00 0.41 H new ATOM 0 HA THR A 31 -4.199 -3.404 -9.020 1.00 0.53 H new ATOM 0 HB THR A 31 -5.071 -5.615 -8.977 1.00 1.08 H new ATOM 0 HG1 THR A 31 -5.354 -6.723 -6.900 1.00 1.71 H new ATOM 0 HG21 THR A 31 -3.272 -6.891 -7.841 1.00 0.95 H new ATOM 0 HG22 THR A 31 -2.651 -5.499 -8.760 1.00 0.95 H new ATOM 0 HG23 THR A 31 -2.787 -5.407 -6.988 1.00 0.95 H new TER 439 THR A 31