USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 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 Set 1.1: A 14 LYS NZ :NH3+ -176:sc= 1.17 (180deg=0) USER MOD Set 1.2: A 24 TYR OH : rot -44:sc= 1.14 USER MOD Single : A 1 GLY N :NH3+ -175:sc= -0.0476 (180deg=-0.0854) 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+ -178:sc= 0 (180deg=-0.00325) USER MOD Single : A 11 HIS : no HE2:sc= 1.11 K(o=1.1,f=-4.9!) USER MOD Single : A 15 HIS : no HD1:sc= -0.0905 X(o=-0.09,f=-0.22) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= -0.0675 (180deg=-0.375) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -1.07 K(o=-1.1,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.743 2.820 -11.732 1.00 0.00 N ATOM 2 CA GLY A 1 11.341 3.968 -10.880 1.00 0.00 C ATOM 3 C GLY A 1 10.328 3.594 -9.811 1.00 0.00 C ATOM 4 O GLY A 1 10.167 4.317 -8.823 1.00 0.00 O ATOM 0 H1 GLY A 1 12.496 3.119 -12.384 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.093 2.047 -11.131 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.922 2.489 -12.279 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.227 4.385 -10.402 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.921 4.751 -11.511 1.00 0.00 H new ATOM 10 N TRP A 2 9.642 2.471 -9.990 1.00 0.00 N ATOM 11 CA TRP A 2 8.641 2.029 -9.034 1.00 0.00 C ATOM 12 C TRP A 2 8.903 0.587 -8.623 1.00 0.00 C ATOM 13 O TRP A 2 9.412 -0.213 -9.406 1.00 0.00 O ATOM 14 CB TRP A 2 7.238 2.163 -9.629 1.00 0.00 C ATOM 15 CG TRP A 2 6.882 3.572 -9.985 1.00 0.00 C ATOM 16 CD1 TRP A 2 6.496 4.558 -9.124 1.00 0.00 C ATOM 17 CD2 TRP A 2 6.877 4.156 -11.295 1.00 0.00 C ATOM 18 NE1 TRP A 2 6.257 5.720 -9.814 1.00 0.00 N ATOM 19 CE2 TRP A 2 6.477 5.497 -11.150 1.00 0.00 C ATOM 20 CE3 TRP A 2 7.168 3.675 -12.578 1.00 0.00 C ATOM 21 CZ2 TRP A 2 6.366 6.364 -12.237 1.00 0.00 C ATOM 22 CZ3 TRP A 2 7.057 4.537 -13.655 1.00 0.00 C ATOM 23 CH2 TRP A 2 6.657 5.865 -13.478 1.00 0.00 C ATOM 0 H TRP A 2 9.763 1.851 -10.791 1.00 0.00 H new ATOM 0 HA TRP A 2 8.705 2.662 -8.149 1.00 0.00 H new ATOM 0 HB2 TRP A 2 7.167 1.541 -10.521 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.509 1.780 -8.915 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.394 4.441 -8.055 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.964 6.605 -9.401 1.00 0.00 H new ATOM 0 HE3 TRP A 2 7.474 2.650 -12.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.062 7.392 -12.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.283 4.178 -14.648 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.576 6.511 -14.339 1.00 0.00 H new ATOM 34 N GLY A 3 8.573 0.269 -7.385 1.00 0.00 N ATOM 35 CA GLY A 3 8.797 -1.066 -6.867 1.00 0.00 C ATOM 36 C GLY A 3 10.106 -1.170 -6.121 1.00 0.00 C ATOM 37 O GLY A 3 10.327 -2.113 -5.361 1.00 0.00 O ATOM 0 H GLY A 3 8.149 0.917 -6.721 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.978 -1.339 -6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.791 -1.780 -7.690 1.00 0.00 H new ATOM 41 N SER A 4 10.970 -0.187 -6.329 1.00 0.00 N ATOM 42 CA SER A 4 12.206 -0.081 -5.573 1.00 0.00 C ATOM 43 C SER A 4 11.893 0.358 -4.146 1.00 0.00 C ATOM 44 O SER A 4 12.749 0.331 -3.263 1.00 0.00 O ATOM 45 CB SER A 4 13.140 0.921 -6.255 1.00 0.00 C ATOM 46 OG SER A 4 13.322 0.584 -7.620 1.00 0.00 O ATOM 0 H SER A 4 10.835 0.552 -7.019 1.00 0.00 H new ATOM 0 HA SER A 4 12.703 -1.051 -5.539 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.725 1.926 -6.175 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.104 0.933 -5.746 1.00 0.00 H new ATOM 0 HG SER A 4 13.920 1.236 -8.041 1.00 0.00 H new ATOM 52 N PHE A 5 10.643 0.746 -3.930 1.00 0.00 N ATOM 53 CA PHE A 5 10.175 1.144 -2.616 1.00 0.00 C ATOM 54 C PHE A 5 9.421 -0.023 -2.002 1.00 0.00 C ATOM 55 O PHE A 5 8.195 -0.069 -2.026 1.00 0.00 O ATOM 56 CB PHE A 5 9.276 2.378 -2.721 1.00 0.00 C ATOM 57 CG PHE A 5 9.932 3.538 -3.413 1.00 0.00 C ATOM 58 CD1 PHE A 5 10.825 4.349 -2.737 1.00 0.00 C ATOM 59 CD2 PHE A 5 9.646 3.821 -4.740 1.00 0.00 C ATOM 60 CE1 PHE A 5 11.429 5.416 -3.370 1.00 0.00 C ATOM 61 CE2 PHE A 5 10.248 4.886 -5.380 1.00 0.00 C ATOM 62 CZ PHE A 5 11.136 5.688 -4.692 1.00 0.00 C ATOM 0 H PHE A 5 9.931 0.792 -4.659 1.00 0.00 H new ATOM 0 HA PHE A 5 11.022 1.407 -1.982 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.367 2.111 -3.259 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.975 2.685 -1.719 1.00 0.00 H new ATOM 0 HD1 PHE A 5 11.052 4.145 -1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.945 3.201 -5.279 1.00 0.00 H new ATOM 0 HE1 PHE A 5 12.130 6.038 -2.832 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.025 5.091 -6.417 1.00 0.00 H new ATOM 0 HZ PHE A 5 11.601 6.528 -5.187 1.00 0.00 H new ATOM 72 N PHE A 6 10.178 -0.970 -1.463 1.00 0.00 N ATOM 73 CA PHE A 6 9.645 -2.249 -1.010 1.00 0.00 C ATOM 74 C PHE A 6 8.563 -2.079 0.052 1.00 0.00 C ATOM 75 O PHE A 6 7.542 -2.766 0.018 1.00 0.00 O ATOM 76 CB PHE A 6 10.784 -3.116 -0.469 1.00 0.00 C ATOM 77 CG PHE A 6 11.926 -3.251 -1.435 1.00 0.00 C ATOM 78 CD1 PHE A 6 11.838 -4.114 -2.514 1.00 0.00 C ATOM 79 CD2 PHE A 6 13.083 -2.504 -1.268 1.00 0.00 C ATOM 80 CE1 PHE A 6 12.884 -4.235 -3.407 1.00 0.00 C ATOM 81 CE2 PHE A 6 14.132 -2.623 -2.158 1.00 0.00 C ATOM 82 CZ PHE A 6 14.031 -3.488 -3.230 1.00 0.00 C ATOM 0 H PHE A 6 11.184 -0.872 -1.327 1.00 0.00 H new ATOM 0 HA PHE A 6 9.181 -2.738 -1.866 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.152 -2.684 0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.398 -4.107 -0.230 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.942 -4.699 -2.659 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.164 -1.823 -0.434 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.805 -4.914 -4.243 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.030 -2.040 -2.016 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.849 -3.580 -3.929 1.00 0.00 H new ATOM 92 N LYS A 7 8.772 -1.154 0.972 1.00 0.00 N ATOM 93 CA LYS A 7 7.833 -0.942 2.061 1.00 0.00 C ATOM 94 C LYS A 7 6.752 0.061 1.656 1.00 0.00 C ATOM 95 O LYS A 7 5.697 0.151 2.288 1.00 0.00 O ATOM 96 CB LYS A 7 8.590 -0.466 3.312 1.00 0.00 C ATOM 97 CG LYS A 7 7.690 -0.111 4.487 1.00 0.00 C ATOM 98 CD LYS A 7 6.802 -1.270 4.904 1.00 0.00 C ATOM 99 CE LYS A 7 7.616 -2.428 5.427 1.00 0.00 C ATOM 100 NZ LYS A 7 6.780 -3.638 5.636 1.00 0.00 N ATOM 0 H LYS A 7 9.584 -0.537 0.987 1.00 0.00 H new ATOM 0 HA LYS A 7 7.337 -1.885 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.283 -1.247 3.623 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.189 0.406 3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.305 0.195 5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.067 0.743 4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.104 -0.937 5.673 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.206 -1.598 4.053 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.417 -2.656 4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.088 -2.145 6.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.374 -4.412 5.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.031 -3.427 6.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.349 -3.923 4.733 1.00 0.00 H new ATOM 114 N LYS A 8 6.994 0.793 0.582 1.00 0.00 N ATOM 115 CA LYS A 8 6.060 1.825 0.147 1.00 0.00 C ATOM 116 C LYS A 8 5.205 1.330 -1.018 1.00 0.00 C ATOM 117 O LYS A 8 4.346 2.051 -1.522 1.00 0.00 O ATOM 118 CB LYS A 8 6.822 3.094 -0.253 1.00 0.00 C ATOM 119 CG LYS A 8 7.753 3.614 0.833 1.00 0.00 C ATOM 120 CD LYS A 8 6.964 4.283 1.936 1.00 0.00 C ATOM 121 CE LYS A 8 6.165 5.440 1.377 1.00 0.00 C ATOM 122 NZ LYS A 8 7.022 6.620 1.080 1.00 0.00 N ATOM 0 H LYS A 8 7.823 0.695 -0.004 1.00 0.00 H new ATOM 0 HA LYS A 8 5.397 2.059 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.404 2.890 -1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.104 3.873 -0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.336 2.790 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.461 4.323 0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.294 3.561 2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.641 4.640 2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.657 5.123 0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.392 5.724 2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.430 7.400 0.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.514 6.919 1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.723 6.366 0.354 1.00 0.00 H new ATOM 136 N ALA A 9 5.436 0.088 -1.421 1.00 0.00 N ATOM 137 CA ALA A 9 4.724 -0.501 -2.546 1.00 0.00 C ATOM 138 C ALA A 9 3.262 -0.750 -2.200 1.00 0.00 C ATOM 139 O ALA A 9 2.365 -0.409 -2.964 1.00 0.00 O ATOM 140 CB ALA A 9 5.394 -1.795 -2.974 1.00 0.00 C ATOM 0 H ALA A 9 6.115 -0.534 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 9 4.758 0.205 -3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.851 -2.225 -3.816 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.423 -1.591 -3.271 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.390 -2.499 -2.142 1.00 0.00 H new ATOM 146 N ALA A 10 3.023 -1.345 -1.041 1.00 0.00 N ATOM 147 CA ALA A 10 1.666 -1.602 -0.588 1.00 0.00 C ATOM 148 C ALA A 10 1.071 -0.355 0.049 1.00 0.00 C ATOM 149 O ALA A 10 -0.145 -0.189 0.099 1.00 0.00 O ATOM 150 CB ALA A 10 1.641 -2.764 0.392 1.00 0.00 C ATOM 0 H ALA A 10 3.751 -1.658 -0.398 1.00 0.00 H new ATOM 0 HA ALA A 10 1.060 -1.869 -1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.617 -2.941 0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.026 -3.660 -0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.262 -2.525 1.255 1.00 0.00 H new ATOM 156 N HIS A 11 1.940 0.533 0.511 1.00 0.00 N ATOM 157 CA HIS A 11 1.501 1.735 1.209 1.00 0.00 C ATOM 158 C HIS A 11 0.993 2.794 0.241 1.00 0.00 C ATOM 159 O HIS A 11 0.258 3.693 0.636 1.00 0.00 O ATOM 160 CB HIS A 11 2.618 2.297 2.085 1.00 0.00 C ATOM 161 CG HIS A 11 2.657 1.660 3.436 1.00 0.00 C ATOM 162 ND1 HIS A 11 3.562 0.682 3.787 1.00 0.00 N ATOM 163 CD2 HIS A 11 1.875 1.853 4.521 1.00 0.00 C ATOM 164 CE1 HIS A 11 3.327 0.296 5.026 1.00 0.00 C ATOM 165 NE2 HIS A 11 2.312 0.993 5.493 1.00 0.00 N ATOM 0 H HIS A 11 2.952 0.445 0.416 1.00 0.00 H new ATOM 0 HA HIS A 11 0.669 1.450 1.853 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.576 2.147 1.588 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.482 3.373 2.197 1.00 0.00 H new ATOM 0 HD1 HIS A 11 4.298 0.314 3.184 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.058 2.554 4.606 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.874 -0.463 5.566 1.00 0.00 H new ATOM 174 N VAL A 12 1.373 2.686 -1.027 1.00 0.00 N ATOM 175 CA VAL A 12 0.858 3.594 -2.046 1.00 0.00 C ATOM 176 C VAL A 12 -0.611 3.276 -2.304 1.00 0.00 C ATOM 177 O VAL A 12 -1.383 4.114 -2.776 1.00 0.00 O ATOM 178 CB VAL A 12 1.662 3.493 -3.364 1.00 0.00 C ATOM 179 CG1 VAL A 12 1.303 2.236 -4.146 1.00 0.00 C ATOM 180 CG2 VAL A 12 1.468 4.738 -4.220 1.00 0.00 C ATOM 0 H VAL A 12 2.030 1.986 -1.372 1.00 0.00 H new ATOM 0 HA VAL A 12 0.961 4.615 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 12 2.717 3.424 -3.097 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.888 2.200 -5.065 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.523 1.356 -3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.241 2.251 -4.392 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.044 4.640 -5.140 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.412 4.851 -4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.809 5.615 -3.670 1.00 0.00 H new ATOM 190 N GLY A 13 -0.989 2.056 -1.940 1.00 0.00 N ATOM 191 CA GLY A 13 -2.349 1.595 -2.130 1.00 0.00 C ATOM 192 C GLY A 13 -3.339 2.257 -1.188 1.00 0.00 C ATOM 193 O GLY A 13 -4.543 2.024 -1.292 1.00 0.00 O ATOM 0 H GLY A 13 -0.367 1.371 -1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.651 1.788 -3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.384 0.515 -1.984 1.00 0.00 H new ATOM 197 N LYS A 14 -2.844 3.088 -0.268 1.00 0.00 N ATOM 198 CA LYS A 14 -3.718 3.826 0.638 1.00 0.00 C ATOM 199 C LYS A 14 -4.595 4.799 -0.142 1.00 0.00 C ATOM 200 O LYS A 14 -5.611 5.274 0.363 1.00 0.00 O ATOM 201 CB LYS A 14 -2.896 4.564 1.713 1.00 0.00 C ATOM 202 CG LYS A 14 -1.987 5.686 1.198 1.00 0.00 C ATOM 203 CD LYS A 14 -2.762 6.944 0.819 1.00 0.00 C ATOM 204 CE LYS A 14 -3.472 7.560 2.017 1.00 0.00 C ATOM 205 NZ LYS A 14 -4.302 8.729 1.622 1.00 0.00 N ATOM 0 H LYS A 14 -1.848 3.264 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.368 3.113 1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.585 4.986 2.445 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.280 3.834 2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.253 5.934 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.433 5.330 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.078 7.675 0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.495 6.700 0.049 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.103 6.809 2.492 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.735 7.871 2.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.716 9.164 2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.707 9.427 1.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.064 8.415 0.987 1.00 0.00 H new ATOM 219 N HIS A 15 -4.172 5.101 -1.373 1.00 0.00 N ATOM 220 CA HIS A 15 -4.903 6.015 -2.243 1.00 0.00 C ATOM 221 C HIS A 15 -6.331 5.550 -2.431 1.00 0.00 C ATOM 222 O HIS A 15 -7.249 6.362 -2.487 1.00 0.00 O ATOM 223 CB HIS A 15 -4.229 6.132 -3.608 1.00 0.00 C ATOM 224 CG HIS A 15 -2.998 6.989 -3.609 1.00 0.00 C ATOM 225 ND1 HIS A 15 -1.843 6.650 -4.277 1.00 0.00 N ATOM 226 CD2 HIS A 15 -2.754 8.192 -3.035 1.00 0.00 C ATOM 227 CE1 HIS A 15 -0.944 7.601 -4.111 1.00 0.00 C ATOM 228 NE2 HIS A 15 -1.471 8.551 -3.363 1.00 0.00 N ATOM 0 H HIS A 15 -3.321 4.721 -1.788 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.902 6.993 -1.762 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.965 5.134 -3.958 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.945 6.541 -4.321 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.443 8.763 -2.430 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.056 7.602 -4.519 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.002 9.410 -3.076 1.00 0.00 H new ATOM 237 N VAL A 16 -6.502 4.238 -2.523 1.00 0.00 N ATOM 238 CA VAL A 16 -7.818 3.647 -2.672 1.00 0.00 C ATOM 239 C VAL A 16 -8.714 4.069 -1.524 1.00 0.00 C ATOM 240 O VAL A 16 -9.684 4.796 -1.738 1.00 0.00 O ATOM 241 CB VAL A 16 -7.737 2.108 -2.738 1.00 0.00 C ATOM 242 CG1 VAL A 16 -9.105 1.505 -3.012 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.741 1.667 -3.800 1.00 0.00 C ATOM 0 H VAL A 16 -5.738 3.562 -2.496 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.242 4.005 -3.610 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.392 1.747 -1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.022 0.419 -3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.793 1.786 -2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.483 1.877 -3.964 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.699 0.578 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.055 2.045 -4.773 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.754 2.061 -3.559 1.00 0.00 H new ATOM 253 N GLY A 17 -8.383 3.631 -0.313 1.00 0.00 N ATOM 254 CA GLY A 17 -9.218 3.918 0.847 1.00 0.00 C ATOM 255 C GLY A 17 -10.674 3.509 0.657 1.00 0.00 C ATOM 256 O GLY A 17 -11.534 3.879 1.457 1.00 0.00 O ATOM 0 H GLY A 17 -7.549 3.080 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.812 3.399 1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.173 4.985 1.064 1.00 0.00 H new ATOM 260 N LYS A 18 -10.935 2.758 -0.416 1.00 0.00 N ATOM 261 CA LYS A 18 -12.277 2.302 -0.766 1.00 0.00 C ATOM 262 C LYS A 18 -13.158 3.490 -1.141 1.00 0.00 C ATOM 263 O LYS A 18 -13.810 4.092 -0.286 1.00 0.00 O ATOM 264 CB LYS A 18 -12.923 1.506 0.377 1.00 0.00 C ATOM 265 CG LYS A 18 -12.091 0.338 0.882 1.00 0.00 C ATOM 266 CD LYS A 18 -11.721 -0.626 -0.235 1.00 0.00 C ATOM 267 CE LYS A 18 -10.957 -1.824 0.302 1.00 0.00 C ATOM 268 NZ LYS A 18 -9.772 -1.413 1.099 1.00 0.00 N ATOM 0 H LYS A 18 -10.215 2.449 -1.069 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.185 1.636 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.118 2.183 1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.888 1.129 0.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.182 0.716 1.350 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.647 -0.196 1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.625 -0.965 -0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.115 -0.109 -0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.619 -2.429 0.921 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.636 -2.452 -0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.159 -2.238 1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.241 -0.684 0.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.085 -1.029 2.014 1.00 0.00 H new ATOM 282 N ALA A 19 -13.150 3.821 -2.430 1.00 0.00 N ATOM 283 CA ALA A 19 -13.892 4.963 -2.968 1.00 0.00 C ATOM 284 C ALA A 19 -13.353 6.293 -2.436 1.00 0.00 C ATOM 285 O ALA A 19 -13.969 7.344 -2.619 1.00 0.00 O ATOM 286 CB ALA A 19 -15.386 4.827 -2.685 1.00 0.00 C ATOM 0 H ALA A 19 -12.627 3.303 -3.136 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.748 4.963 -4.048 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -15.914 5.688 -3.095 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -15.763 3.916 -3.149 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -15.550 4.780 -1.608 1.00 0.00 H new ATOM 292 N ALA A 20 -12.191 6.257 -1.797 1.00 0.00 N ATOM 293 CA ALA A 20 -11.565 7.469 -1.299 1.00 0.00 C ATOM 294 C ALA A 20 -10.649 8.046 -2.363 1.00 0.00 C ATOM 295 O ALA A 20 -10.391 9.251 -2.398 1.00 0.00 O ATOM 296 CB ALA A 20 -10.800 7.189 -0.024 1.00 0.00 C ATOM 0 H ALA A 20 -11.666 5.402 -1.613 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.340 8.200 -1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.338 8.110 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.484 6.808 0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.026 6.447 -0.220 1.00 0.00 H new ATOM 302 N LEU A 21 -10.183 7.174 -3.249 1.00 0.00 N ATOM 303 CA LEU A 21 -9.399 7.595 -4.402 1.00 0.00 C ATOM 304 C LEU A 21 -10.272 8.403 -5.349 1.00 0.00 C ATOM 305 O LEU A 21 -9.784 9.075 -6.250 1.00 0.00 O ATOM 306 CB LEU A 21 -8.807 6.382 -5.140 1.00 0.00 C ATOM 307 CG LEU A 21 -9.799 5.517 -5.932 1.00 0.00 C ATOM 308 CD1 LEU A 21 -9.051 4.593 -6.880 1.00 0.00 C ATOM 309 CD2 LEU A 21 -10.681 4.698 -4.998 1.00 0.00 C ATOM 0 H LEU A 21 -10.336 6.167 -3.190 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.574 8.214 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.041 6.740 -5.827 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.307 5.747 -4.409 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.439 6.184 -6.510 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.766 3.985 -7.435 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.461 5.188 -7.578 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.389 3.943 -6.308 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.373 4.096 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.057 4.043 -4.389 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.245 5.368 -4.349 1.00 0.00 H new ATOM 321 N THR A 22 -11.573 8.333 -5.127 1.00 0.00 N ATOM 322 CA THR A 22 -12.527 9.076 -5.925 1.00 0.00 C ATOM 323 C THR A 22 -12.678 10.492 -5.369 1.00 0.00 C ATOM 324 O THR A 22 -13.299 11.361 -5.981 1.00 0.00 O ATOM 325 CB THR A 22 -13.894 8.364 -5.923 1.00 0.00 C ATOM 326 OG1 THR A 22 -13.690 6.943 -5.879 1.00 0.00 O ATOM 327 CG2 THR A 22 -14.700 8.723 -7.161 1.00 0.00 C ATOM 0 H THR A 22 -11.994 7.763 -4.393 1.00 0.00 H new ATOM 0 HA THR A 22 -12.161 9.130 -6.950 1.00 0.00 H new ATOM 0 HB THR A 22 -14.452 8.690 -5.045 1.00 0.00 H new ATOM 0 HG1 THR A 22 -14.558 6.488 -5.876 1.00 0.00 H new ATOM 0 HG21 THR A 22 -15.659 8.206 -7.133 1.00 0.00 H new ATOM 0 HG22 THR A 22 -14.868 9.800 -7.186 1.00 0.00 H new ATOM 0 HG23 THR A 22 -14.151 8.421 -8.053 1.00 0.00 H new ATOM 335 N HIS A 23 -12.082 10.718 -4.203 1.00 0.00 N ATOM 336 CA HIS A 23 -12.192 11.999 -3.525 1.00 0.00 C ATOM 337 C HIS A 23 -11.013 12.907 -3.849 1.00 0.00 C ATOM 338 O HIS A 23 -11.135 13.828 -4.656 1.00 0.00 O ATOM 339 CB HIS A 23 -12.288 11.801 -2.009 1.00 0.00 C ATOM 340 CG HIS A 23 -13.615 11.287 -1.544 1.00 0.00 C ATOM 341 ND1 HIS A 23 -13.928 9.948 -1.479 1.00 0.00 N ATOM 342 CD2 HIS A 23 -14.707 11.947 -1.097 1.00 0.00 C ATOM 343 CE1 HIS A 23 -15.152 9.808 -1.009 1.00 0.00 C ATOM 344 NE2 HIS A 23 -15.650 11.005 -0.771 1.00 0.00 N ATOM 0 H HIS A 23 -11.517 10.027 -3.709 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.103 12.478 -3.884 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.510 11.106 -1.694 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.085 12.751 -1.515 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.817 13.018 -1.012 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -15.661 8.870 -0.846 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.582 11.199 -0.405 1.00 0.00 H new ATOM 353 N TYR A 24 -9.862 12.632 -3.239 1.00 0.00 N ATOM 354 CA TYR A 24 -8.718 13.531 -3.341 1.00 0.00 C ATOM 355 C TYR A 24 -7.868 13.273 -4.586 1.00 0.00 C ATOM 356 O TYR A 24 -6.902 13.998 -4.842 1.00 0.00 O ATOM 357 CB TYR A 24 -7.849 13.464 -2.075 1.00 0.00 C ATOM 358 CG TYR A 24 -7.509 12.067 -1.572 1.00 0.00 C ATOM 359 CD1 TYR A 24 -6.883 11.125 -2.386 1.00 0.00 C ATOM 360 CD2 TYR A 24 -7.783 11.709 -0.256 1.00 0.00 C ATOM 361 CE1 TYR A 24 -6.544 9.873 -1.902 1.00 0.00 C ATOM 362 CE2 TYR A 24 -7.454 10.457 0.231 1.00 0.00 C ATOM 363 CZ TYR A 24 -6.834 9.543 -0.593 1.00 0.00 C ATOM 364 OH TYR A 24 -6.488 8.300 -0.102 1.00 0.00 O ATOM 0 H TYR A 24 -9.699 11.799 -2.673 1.00 0.00 H new ATOM 0 HA TYR A 24 -9.127 14.537 -3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.917 13.995 -2.269 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.362 14.001 -1.277 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.658 11.376 -3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.262 12.423 0.398 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.055 9.157 -2.546 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.682 10.197 1.254 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.717 7.612 -0.762 1.00 0.00 H new ATOM 374 N LEU A 25 -8.223 12.261 -5.358 1.00 0.00 N ATOM 375 CA LEU A 25 -7.494 11.955 -6.580 1.00 0.00 C ATOM 376 C LEU A 25 -8.332 12.309 -7.797 1.00 0.00 C ATOM 377 O LEU A 25 -9.347 11.630 -8.041 1.00 0.00 O ATOM 378 CB LEU A 25 -7.089 10.482 -6.631 1.00 0.00 C ATOM 379 CG LEU A 25 -6.074 10.045 -5.583 1.00 0.00 C ATOM 380 CD1 LEU A 25 -5.824 8.556 -5.696 1.00 0.00 C ATOM 381 CD2 LEU A 25 -4.774 10.816 -5.739 1.00 0.00 C ATOM 382 OXT LEU A 25 -7.971 13.268 -8.508 1.00 0.00 O ATOM 0 H LEU A 25 -9.007 11.639 -5.163 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.585 12.556 -6.586 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.986 9.872 -6.520 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.680 10.270 -7.619 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.479 10.261 -4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.097 8.251 -4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.758 8.017 -5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.437 8.326 -6.689 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.063 10.488 -4.980 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.358 10.632 -6.730 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.967 11.882 -5.619 1.00 0.00 H new TER 394 LEU A 25