USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 GLY N :NH3+ 143:sc= 0.0442 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -105:sc= 0.659 (180deg=0.0149) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0596 X(o=-0.06,f=-0.0052) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0538) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0923 USER MOD Single : A 23 HIS : no HD1:sc= 0.597 K(o=0.6,f=-2.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.367 -1.367 -10.889 1.00 0.00 N ATOM 2 CA GLY A 1 7.903 -2.366 -9.935 1.00 0.00 C ATOM 3 C GLY A 1 6.862 -2.827 -8.942 1.00 0.00 C ATOM 4 O GLY A 1 5.887 -2.118 -8.679 1.00 0.00 O ATOM 0 H1 GLY A 1 8.098 -0.657 -11.095 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.089 -1.843 -11.771 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.537 -0.899 -10.472 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.281 -3.226 -10.487 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.748 -1.935 -9.398 1.00 0.00 H new ATOM 10 N TRP A 2 7.070 -4.010 -8.387 1.00 0.00 N ATOM 11 CA TRP A 2 6.147 -4.581 -7.421 1.00 0.00 C ATOM 12 C TRP A 2 6.908 -5.486 -6.461 1.00 0.00 C ATOM 13 O TRP A 2 6.751 -5.390 -5.243 1.00 0.00 O ATOM 14 CB TRP A 2 5.042 -5.367 -8.134 1.00 0.00 C ATOM 15 CG TRP A 2 3.929 -5.806 -7.227 1.00 0.00 C ATOM 16 CD1 TRP A 2 3.741 -7.054 -6.696 1.00 0.00 C ATOM 17 CD2 TRP A 2 2.844 -5.000 -6.748 1.00 0.00 C ATOM 18 NE1 TRP A 2 2.600 -7.071 -5.927 1.00 0.00 N ATOM 19 CE2 TRP A 2 2.035 -5.824 -5.940 1.00 0.00 C ATOM 20 CE3 TRP A 2 2.474 -3.664 -6.930 1.00 0.00 C ATOM 21 CZ2 TRP A 2 0.888 -5.351 -5.308 1.00 0.00 C ATOM 22 CZ3 TRP A 2 1.337 -3.197 -6.301 1.00 0.00 C ATOM 23 CH2 TRP A 2 0.554 -4.040 -5.501 1.00 0.00 C ATOM 0 H TRP A 2 7.878 -4.598 -8.592 1.00 0.00 H new ATOM 0 HA TRP A 2 5.680 -3.774 -6.856 1.00 0.00 H new ATOM 0 HB2 TRP A 2 4.627 -4.750 -8.931 1.00 0.00 H new ATOM 0 HB3 TRP A 2 5.481 -6.246 -8.607 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.392 -7.900 -6.857 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.234 -7.882 -5.428 1.00 0.00 H new ATOM 0 HE3 TRP A 2 3.067 -3.009 -7.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 0.284 -5.997 -4.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.046 -2.165 -6.428 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.332 -3.645 -5.027 1.00 0.00 H new ATOM 34 N GLY A 3 7.744 -6.357 -7.019 1.00 0.00 N ATOM 35 CA GLY A 3 8.572 -7.219 -6.200 1.00 0.00 C ATOM 36 C GLY A 3 9.618 -6.429 -5.449 1.00 0.00 C ATOM 37 O GLY A 3 10.353 -5.644 -6.051 1.00 0.00 O ATOM 0 H GLY A 3 7.861 -6.480 -8.025 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.946 -7.761 -5.492 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.059 -7.963 -6.830 1.00 0.00 H new ATOM 41 N SER A 4 9.660 -6.620 -4.130 1.00 0.00 N ATOM 42 CA SER A 4 10.533 -5.854 -3.243 1.00 0.00 C ATOM 43 C SER A 4 10.097 -4.385 -3.192 1.00 0.00 C ATOM 44 O SER A 4 10.747 -3.543 -2.570 1.00 0.00 O ATOM 45 CB SER A 4 11.982 -5.987 -3.699 1.00 0.00 C ATOM 46 OG SER A 4 12.418 -7.338 -3.627 1.00 0.00 O ATOM 0 H SER A 4 9.088 -7.312 -3.646 1.00 0.00 H new ATOM 0 HA SER A 4 10.454 -6.255 -2.233 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.080 -5.624 -4.722 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.622 -5.361 -3.076 1.00 0.00 H new ATOM 0 HG SER A 4 13.349 -7.398 -3.926 1.00 0.00 H new ATOM 52 N PHE A 5 8.970 -4.096 -3.829 1.00 0.00 N ATOM 53 CA PHE A 5 8.423 -2.752 -3.856 1.00 0.00 C ATOM 54 C PHE A 5 7.078 -2.730 -3.136 1.00 0.00 C ATOM 55 O PHE A 5 6.492 -1.672 -2.917 1.00 0.00 O ATOM 56 CB PHE A 5 8.275 -2.281 -5.309 1.00 0.00 C ATOM 57 CG PHE A 5 7.810 -0.860 -5.455 1.00 0.00 C ATOM 58 CD1 PHE A 5 8.683 0.194 -5.242 1.00 0.00 C ATOM 59 CD2 PHE A 5 6.502 -0.578 -5.818 1.00 0.00 C ATOM 60 CE1 PHE A 5 8.262 1.501 -5.385 1.00 0.00 C ATOM 61 CE2 PHE A 5 6.072 0.727 -5.961 1.00 0.00 C ATOM 62 CZ PHE A 5 6.954 1.769 -5.746 1.00 0.00 C ATOM 0 H PHE A 5 8.415 -4.784 -4.338 1.00 0.00 H new ATOM 0 HA PHE A 5 9.100 -2.070 -3.342 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.235 -2.390 -5.813 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.570 -2.936 -5.821 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.706 -0.009 -4.961 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.810 -1.389 -5.991 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.953 2.313 -5.215 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.049 0.932 -6.240 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.623 2.791 -5.860 1.00 0.00 H new ATOM 72 N PHE A 6 6.614 -3.911 -2.737 1.00 0.00 N ATOM 73 CA PHE A 6 5.305 -4.063 -2.106 1.00 0.00 C ATOM 74 C PHE A 6 5.203 -3.223 -0.834 1.00 0.00 C ATOM 75 O PHE A 6 4.139 -2.696 -0.511 1.00 0.00 O ATOM 76 CB PHE A 6 5.042 -5.539 -1.788 1.00 0.00 C ATOM 77 CG PHE A 6 3.666 -5.805 -1.247 1.00 0.00 C ATOM 78 CD1 PHE A 6 2.566 -5.796 -2.090 1.00 0.00 C ATOM 79 CD2 PHE A 6 3.471 -6.066 0.100 1.00 0.00 C ATOM 80 CE1 PHE A 6 1.298 -6.038 -1.600 1.00 0.00 C ATOM 81 CE2 PHE A 6 2.205 -6.310 0.597 1.00 0.00 C ATOM 82 CZ PHE A 6 1.116 -6.298 -0.254 1.00 0.00 C ATOM 0 H PHE A 6 7.130 -4.785 -2.841 1.00 0.00 H new ATOM 0 HA PHE A 6 4.549 -3.707 -2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.187 -6.128 -2.694 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.780 -5.882 -1.063 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.702 -5.597 -3.143 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.319 -6.079 0.769 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.449 -6.024 -2.267 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.067 -6.510 1.649 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.126 -6.491 0.131 1.00 0.00 H new ATOM 92 N LYS A 7 6.319 -3.088 -0.123 1.00 0.00 N ATOM 93 CA LYS A 7 6.371 -2.278 1.078 1.00 0.00 C ATOM 94 C LYS A 7 5.987 -0.827 0.766 1.00 0.00 C ATOM 95 O LYS A 7 5.299 -0.171 1.548 1.00 0.00 O ATOM 96 CB LYS A 7 7.781 -2.340 1.644 1.00 0.00 C ATOM 97 CG LYS A 7 7.914 -1.824 3.061 1.00 0.00 C ATOM 98 CD LYS A 7 7.269 -2.764 4.071 1.00 0.00 C ATOM 99 CE LYS A 7 7.959 -4.121 4.086 1.00 0.00 C ATOM 100 NZ LYS A 7 7.369 -5.042 5.092 1.00 0.00 N ATOM 0 H LYS A 7 7.203 -3.535 -0.365 1.00 0.00 H new ATOM 0 HA LYS A 7 5.660 -2.663 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.125 -3.374 1.614 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.444 -1.764 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.969 -1.699 3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.451 -0.840 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.315 -2.320 5.065 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.214 -2.893 3.828 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.888 -4.573 3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.019 -3.985 4.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.871 -5.953 5.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.459 -4.624 6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.363 -5.195 4.875 1.00 0.00 H new ATOM 114 N LYS A 8 6.427 -0.339 -0.391 1.00 0.00 N ATOM 115 CA LYS A 8 6.092 1.006 -0.838 1.00 0.00 C ATOM 116 C LYS A 8 4.737 1.020 -1.534 1.00 0.00 C ATOM 117 O LYS A 8 4.038 2.032 -1.552 1.00 0.00 O ATOM 118 CB LYS A 8 7.178 1.559 -1.775 1.00 0.00 C ATOM 119 CG LYS A 8 8.452 2.010 -1.066 1.00 0.00 C ATOM 120 CD LYS A 8 9.301 0.845 -0.569 1.00 0.00 C ATOM 121 CE LYS A 8 9.966 0.096 -1.717 1.00 0.00 C ATOM 122 NZ LYS A 8 10.982 -0.879 -1.229 1.00 0.00 N ATOM 0 H LYS A 8 7.019 -0.860 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 8 6.038 1.648 0.041 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.435 0.792 -2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.767 2.403 -2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.045 2.619 -1.748 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.186 2.645 -0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.066 1.218 0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.676 0.157 -0.000 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.207 -0.430 -2.296 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.441 0.810 -2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.936 -0.504 -1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.853 -1.033 -0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.867 -1.782 -1.732 1.00 0.00 H new ATOM 136 N ALA A 9 4.366 -0.124 -2.077 1.00 0.00 N ATOM 137 CA ALA A 9 3.099 -0.273 -2.784 1.00 0.00 C ATOM 138 C ALA A 9 1.929 -0.202 -1.812 1.00 0.00 C ATOM 139 O ALA A 9 0.830 0.213 -2.177 1.00 0.00 O ATOM 140 CB ALA A 9 3.068 -1.579 -3.564 1.00 0.00 C ATOM 0 H ALA A 9 4.928 -0.975 -2.043 1.00 0.00 H new ATOM 0 HA ALA A 9 3.006 0.550 -3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.114 -1.670 -4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.880 -1.588 -4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.188 -2.416 -2.877 1.00 0.00 H new ATOM 146 N ALA A 10 2.177 -0.607 -0.571 1.00 0.00 N ATOM 147 CA ALA A 10 1.176 -0.508 0.488 1.00 0.00 C ATOM 148 C ALA A 10 0.774 0.945 0.723 1.00 0.00 C ATOM 149 O ALA A 10 -0.360 1.236 1.106 1.00 0.00 O ATOM 150 CB ALA A 10 1.713 -1.121 1.773 1.00 0.00 C ATOM 0 H ALA A 10 3.066 -1.009 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 10 0.289 -1.059 0.175 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.959 -1.042 2.556 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.952 -2.171 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.613 -0.590 2.081 1.00 0.00 H new ATOM 156 N HIS A 11 1.712 1.853 0.470 1.00 0.00 N ATOM 157 CA HIS A 11 1.459 3.285 0.604 1.00 0.00 C ATOM 158 C HIS A 11 0.433 3.737 -0.425 1.00 0.00 C ATOM 159 O HIS A 11 -0.464 4.526 -0.128 1.00 0.00 O ATOM 160 CB HIS A 11 2.753 4.084 0.434 1.00 0.00 C ATOM 161 CG HIS A 11 3.656 4.029 1.624 1.00 0.00 C ATOM 162 ND1 HIS A 11 4.108 5.154 2.270 1.00 0.00 N ATOM 163 CD2 HIS A 11 4.199 2.978 2.284 1.00 0.00 C ATOM 164 CE1 HIS A 11 4.881 4.806 3.274 1.00 0.00 C ATOM 165 NE2 HIS A 11 4.956 3.489 3.308 1.00 0.00 N ATOM 0 H HIS A 11 2.659 1.621 0.170 1.00 0.00 H new ATOM 0 HA HIS A 11 1.067 3.469 1.604 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.290 3.707 -0.436 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.502 5.124 0.227 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.062 1.933 2.048 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.372 5.484 3.956 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.489 2.941 3.984 1.00 0.00 H new ATOM 174 N VAL A 12 0.567 3.217 -1.636 1.00 0.00 N ATOM 175 CA VAL A 12 -0.357 3.535 -2.711 1.00 0.00 C ATOM 176 C VAL A 12 -1.684 2.826 -2.475 1.00 0.00 C ATOM 177 O VAL A 12 -2.749 3.346 -2.809 1.00 0.00 O ATOM 178 CB VAL A 12 0.215 3.124 -4.085 1.00 0.00 C ATOM 179 CG1 VAL A 12 -0.689 3.603 -5.210 1.00 0.00 C ATOM 180 CG2 VAL A 12 1.628 3.663 -4.255 1.00 0.00 C ATOM 0 H VAL A 12 1.311 2.570 -1.898 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.510 4.614 -2.717 1.00 0.00 H new ATOM 0 HB VAL A 12 0.257 2.036 -4.130 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.267 3.303 -6.169 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.679 3.161 -5.095 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.770 4.689 -5.174 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.017 3.364 -5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.613 4.751 -4.188 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.268 3.260 -3.470 1.00 0.00 H new ATOM 190 N GLY A 13 -1.605 1.642 -1.871 1.00 0.00 N ATOM 191 CA GLY A 13 -2.795 0.875 -1.548 1.00 0.00 C ATOM 192 C GLY A 13 -3.738 1.630 -0.634 1.00 0.00 C ATOM 193 O GLY A 13 -4.928 1.749 -0.922 1.00 0.00 O ATOM 0 H GLY A 13 -0.728 1.198 -1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.317 0.614 -2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.503 -0.061 -1.071 1.00 0.00 H new ATOM 197 N LYS A 14 -3.208 2.150 0.469 1.00 0.00 N ATOM 198 CA LYS A 14 -4.014 2.923 1.399 1.00 0.00 C ATOM 199 C LYS A 14 -4.375 4.288 0.811 1.00 0.00 C ATOM 200 O LYS A 14 -5.340 4.918 1.241 1.00 0.00 O ATOM 201 CB LYS A 14 -3.289 3.058 2.748 1.00 0.00 C ATOM 202 CG LYS A 14 -1.978 3.846 2.723 1.00 0.00 C ATOM 203 CD LYS A 14 -2.203 5.355 2.719 1.00 0.00 C ATOM 204 CE LYS A 14 -2.984 5.820 3.937 1.00 0.00 C ATOM 205 NZ LYS A 14 -3.217 7.287 3.914 1.00 0.00 N ATOM 0 H LYS A 14 -2.229 2.049 0.737 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.950 2.392 1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.965 3.537 3.456 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.083 2.058 3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.378 3.574 3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.406 3.565 1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.240 5.865 2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.741 5.638 1.814 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.941 5.300 3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.439 5.552 4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.753 7.567 4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.303 7.783 3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.759 7.539 3.063 1.00 0.00 H new ATOM 219 N HIS A 15 -3.601 4.729 -0.177 1.00 0.00 N ATOM 220 CA HIS A 15 -3.839 6.014 -0.825 1.00 0.00 C ATOM 221 C HIS A 15 -5.187 5.976 -1.528 1.00 0.00 C ATOM 222 O HIS A 15 -6.037 6.839 -1.326 1.00 0.00 O ATOM 223 CB HIS A 15 -2.733 6.312 -1.841 1.00 0.00 C ATOM 224 CG HIS A 15 -2.601 7.761 -2.204 1.00 0.00 C ATOM 225 ND1 HIS A 15 -1.383 8.394 -2.306 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.533 8.695 -2.505 1.00 0.00 C ATOM 227 CE1 HIS A 15 -1.570 9.653 -2.650 1.00 0.00 C ATOM 228 NE2 HIS A 15 -2.867 9.862 -2.783 1.00 0.00 N ATOM 0 H HIS A 15 -2.802 4.214 -0.546 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.838 6.801 -0.071 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.782 5.963 -1.438 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.925 5.739 -2.748 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.603 8.549 -2.523 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.794 10.389 -2.798 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.302 10.745 -3.049 1.00 0.00 H new ATOM 237 N VAL A 16 -5.375 4.951 -2.344 1.00 0.00 N ATOM 238 CA VAL A 16 -6.645 4.736 -3.006 1.00 0.00 C ATOM 239 C VAL A 16 -7.452 3.673 -2.284 1.00 0.00 C ATOM 240 O VAL A 16 -8.153 2.866 -2.895 1.00 0.00 O ATOM 241 CB VAL A 16 -6.480 4.313 -4.463 1.00 0.00 C ATOM 242 CG1 VAL A 16 -6.099 5.502 -5.332 1.00 0.00 C ATOM 243 CG2 VAL A 16 -5.455 3.193 -4.601 1.00 0.00 C ATOM 0 H VAL A 16 -4.661 4.256 -2.562 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.168 5.692 -2.981 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.441 3.931 -4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.987 5.176 -6.366 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.880 6.261 -5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.157 5.923 -4.980 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.360 2.914 -5.650 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.490 3.535 -4.228 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.781 2.328 -4.024 1.00 0.00 H new ATOM 253 N GLY A 17 -7.364 3.707 -0.977 1.00 0.00 N ATOM 254 CA GLY A 17 -7.985 2.694 -0.150 1.00 0.00 C ATOM 255 C GLY A 17 -9.495 2.788 -0.111 1.00 0.00 C ATOM 256 O GLY A 17 -10.157 1.903 0.424 1.00 0.00 O ATOM 0 H GLY A 17 -6.865 4.429 -0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.700 1.709 -0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.597 2.778 0.865 1.00 0.00 H new ATOM 260 N LYS A 18 -10.054 3.832 -0.713 1.00 0.00 N ATOM 261 CA LYS A 18 -11.493 4.066 -0.632 1.00 0.00 C ATOM 262 C LYS A 18 -12.278 3.029 -1.438 1.00 0.00 C ATOM 263 O LYS A 18 -13.499 2.937 -1.325 1.00 0.00 O ATOM 264 CB LYS A 18 -11.873 5.493 -1.068 1.00 0.00 C ATOM 265 CG LYS A 18 -11.531 5.862 -2.509 1.00 0.00 C ATOM 266 CD LYS A 18 -10.050 6.153 -2.694 1.00 0.00 C ATOM 267 CE LYS A 18 -9.780 6.942 -3.970 1.00 0.00 C ATOM 268 NZ LYS A 18 -10.327 6.272 -5.182 1.00 0.00 N ATOM 0 H LYS A 18 -9.540 4.524 -1.258 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.767 3.958 0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.946 5.623 -0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.375 6.200 -0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.824 5.046 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.111 6.736 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.680 6.714 -1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.497 5.214 -2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.219 7.935 -3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.705 7.078 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.989 6.764 -6.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.009 5.282 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.366 6.301 -5.155 1.00 0.00 H new ATOM 282 N ALA A 19 -11.571 2.248 -2.246 1.00 0.00 N ATOM 283 CA ALA A 19 -12.179 1.125 -2.952 1.00 0.00 C ATOM 284 C ALA A 19 -11.403 -0.149 -2.651 1.00 0.00 C ATOM 285 O ALA A 19 -11.465 -1.132 -3.396 1.00 0.00 O ATOM 286 CB ALA A 19 -12.217 1.390 -4.449 1.00 0.00 C ATOM 0 H ALA A 19 -10.575 2.371 -2.429 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.206 1.003 -2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.674 0.541 -4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.803 2.288 -4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.202 1.531 -4.819 1.00 0.00 H new ATOM 292 N ALA A 20 -10.668 -0.128 -1.546 1.00 0.00 N ATOM 293 CA ALA A 20 -9.810 -1.241 -1.183 1.00 0.00 C ATOM 294 C ALA A 20 -10.028 -1.672 0.255 1.00 0.00 C ATOM 295 O ALA A 20 -10.046 -2.862 0.547 1.00 0.00 O ATOM 296 CB ALA A 20 -8.354 -0.872 -1.395 1.00 0.00 C ATOM 0 H ALA A 20 -10.651 0.650 -0.887 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.070 -2.080 -1.828 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.721 -1.715 -1.119 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.191 -0.624 -2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.103 -0.012 -0.775 1.00 0.00 H new ATOM 302 N LEU A 21 -10.223 -0.705 1.149 1.00 0.00 N ATOM 303 CA LEU A 21 -10.371 -0.988 2.577 1.00 0.00 C ATOM 304 C LEU A 21 -11.545 -1.925 2.840 1.00 0.00 C ATOM 305 O LEU A 21 -11.639 -2.547 3.895 1.00 0.00 O ATOM 306 CB LEU A 21 -10.527 0.322 3.373 1.00 0.00 C ATOM 307 CG LEU A 21 -11.707 1.232 2.988 1.00 0.00 C ATOM 308 CD1 LEU A 21 -13.004 0.766 3.632 1.00 0.00 C ATOM 309 CD2 LEU A 21 -11.413 2.667 3.386 1.00 0.00 C ATOM 0 H LEU A 21 -10.282 0.285 0.910 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.466 -1.493 2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.624 0.068 4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.607 0.896 3.266 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.832 1.177 1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -13.816 1.432 3.338 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -13.230 -0.248 3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.897 0.780 4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.255 3.301 3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.257 2.721 4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.515 3.010 2.872 1.00 0.00 H new ATOM 321 N THR A 22 -12.418 -2.041 1.859 1.00 0.00 N ATOM 322 CA THR A 22 -13.605 -2.862 1.982 1.00 0.00 C ATOM 323 C THR A 22 -13.277 -4.344 1.796 1.00 0.00 C ATOM 324 O THR A 22 -14.098 -5.212 2.094 1.00 0.00 O ATOM 325 CB THR A 22 -14.637 -2.437 0.930 1.00 0.00 C ATOM 326 OG1 THR A 22 -14.257 -1.161 0.394 1.00 0.00 O ATOM 327 CG2 THR A 22 -16.028 -2.344 1.536 1.00 0.00 C ATOM 0 H THR A 22 -12.325 -1.571 0.958 1.00 0.00 H new ATOM 0 HA THR A 22 -14.010 -2.721 2.984 1.00 0.00 H new ATOM 0 HB THR A 22 -14.662 -3.186 0.139 1.00 0.00 H new ATOM 0 HG1 THR A 22 -14.910 -0.882 -0.281 1.00 0.00 H new ATOM 0 HG21 THR A 22 -16.740 -2.041 0.768 1.00 0.00 H new ATOM 0 HG22 THR A 22 -16.317 -3.316 1.935 1.00 0.00 H new ATOM 0 HG23 THR A 22 -16.026 -1.608 2.340 1.00 0.00 H new ATOM 335 N HIS A 23 -12.068 -4.625 1.308 1.00 0.00 N ATOM 336 CA HIS A 23 -11.669 -5.991 0.974 1.00 0.00 C ATOM 337 C HIS A 23 -10.149 -6.118 0.876 1.00 0.00 C ATOM 338 O HIS A 23 -9.637 -6.901 0.075 1.00 0.00 O ATOM 339 CB HIS A 23 -12.312 -6.407 -0.361 1.00 0.00 C ATOM 340 CG HIS A 23 -11.933 -5.529 -1.527 1.00 0.00 C ATOM 341 ND1 HIS A 23 -10.972 -5.874 -2.453 1.00 0.00 N ATOM 342 CD2 HIS A 23 -12.389 -4.308 -1.905 1.00 0.00 C ATOM 343 CE1 HIS A 23 -10.851 -4.908 -3.344 1.00 0.00 C ATOM 344 NE2 HIS A 23 -11.698 -3.944 -3.035 1.00 0.00 N ATOM 0 H HIS A 23 -11.348 -3.923 1.135 1.00 0.00 H new ATOM 0 HA HIS A 23 -12.013 -6.650 1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.025 -7.434 -0.585 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -13.396 -6.396 -0.249 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.154 -3.729 -1.409 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.173 -4.907 -4.185 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.819 -3.072 -3.550 1.00 0.00 H new ATOM 353 N TYR A 24 -9.431 -5.359 1.695 1.00 0.00 N ATOM 354 CA TYR A 24 -7.978 -5.295 1.598 1.00 0.00 C ATOM 355 C TYR A 24 -7.387 -4.550 2.787 1.00 0.00 C ATOM 356 O TYR A 24 -6.600 -5.106 3.551 1.00 0.00 O ATOM 357 CB TYR A 24 -7.573 -4.607 0.284 1.00 0.00 C ATOM 358 CG TYR A 24 -6.104 -4.251 0.175 1.00 0.00 C ATOM 359 CD1 TYR A 24 -5.169 -5.170 -0.283 1.00 0.00 C ATOM 360 CD2 TYR A 24 -5.660 -2.978 0.516 1.00 0.00 C ATOM 361 CE1 TYR A 24 -3.832 -4.835 -0.390 1.00 0.00 C ATOM 362 CE2 TYR A 24 -4.324 -2.634 0.407 1.00 0.00 C ATOM 363 CZ TYR A 24 -3.415 -3.566 -0.047 1.00 0.00 C ATOM 364 OH TYR A 24 -2.088 -3.227 -0.164 1.00 0.00 O ATOM 0 H TYR A 24 -9.831 -4.780 2.433 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.585 -6.312 1.606 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.836 -5.261 -0.547 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.162 -3.697 0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -5.492 -6.163 -0.560 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -6.370 -2.246 0.872 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.117 -5.564 -0.741 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.995 -1.641 0.676 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.962 -2.297 0.117 1.00 0.00 H new ATOM 374 N LEU A 25 -7.760 -3.288 2.930 1.00 0.00 N ATOM 375 CA LEU A 25 -7.230 -2.456 3.982 1.00 0.00 C ATOM 376 C LEU A 25 -8.093 -2.570 5.236 1.00 0.00 C ATOM 377 O LEU A 25 -7.927 -3.558 5.983 1.00 0.00 O ATOM 378 CB LEU A 25 -7.178 -1.012 3.489 1.00 0.00 C ATOM 379 CG LEU A 25 -6.344 -0.066 4.330 1.00 0.00 C ATOM 380 CD1 LEU A 25 -4.877 -0.443 4.236 1.00 0.00 C ATOM 381 CD2 LEU A 25 -6.574 1.368 3.883 1.00 0.00 C ATOM 382 OXT LEU A 25 -8.933 -1.680 5.471 1.00 0.00 O ATOM 0 H LEU A 25 -8.433 -2.821 2.322 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.224 -2.785 4.241 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.787 -1.007 2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.196 -0.626 3.440 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.648 -0.148 5.374 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.286 0.242 4.843 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.739 -1.461 4.599 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.551 -0.381 3.198 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.971 2.040 4.493 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.289 1.473 2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.628 1.621 3.999 1.00 0.00 H new TER 394 LEU A 25