USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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+ -128:sc= 0.0899 (180deg=0) USER MOD Single : A 4 SER OG : rot -12:sc= 1.7 USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= -0.0903 (180deg=-0.575) USER MOD Single : A 8 HIS : no HD1:sc= -0.97 X(o=-0.97,f=-0.86) USER MOD Single : A 11 HIS : no HD1:sc= -0.658 K(o=-0.66,f=-4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.989 X(o=-0.99,f=-1.3) USER MOD Single : A 18 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-3.3) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 23 HIS : no HD1:sc= -0.719 K(o=-0.72,f=-1.6) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 68.925 20.181 -2.775 1.00 0.00 N ATOM 2 CA GLY A 1 68.543 18.806 -3.039 1.00 0.00 C ATOM 3 C GLY A 1 67.237 18.718 -3.804 1.00 0.00 C ATOM 4 O GLY A 1 66.710 19.727 -4.273 1.00 0.00 O ATOM 0 H1 GLY A 1 69.902 20.337 -3.095 1.00 0.00 H new ATOM 0 H2 GLY A 1 68.286 20.823 -3.286 1.00 0.00 H new ATOM 0 H3 GLY A 1 68.861 20.369 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 1 69.331 18.313 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 1 68.448 18.268 -2.096 1.00 0.00 H new ATOM 10 N TRP A 2 66.714 17.502 -3.929 1.00 0.00 N ATOM 11 CA TRP A 2 65.460 17.289 -4.644 1.00 0.00 C ATOM 12 C TRP A 2 64.354 18.168 -4.064 1.00 0.00 C ATOM 13 O TRP A 2 64.173 18.235 -2.848 1.00 0.00 O ATOM 14 CB TRP A 2 65.055 15.814 -4.550 1.00 0.00 C ATOM 15 CG TRP A 2 65.202 15.348 -3.138 1.00 0.00 C ATOM 16 CD1 TRP A 2 64.264 15.489 -2.171 1.00 0.00 C ATOM 17 CD2 TRP A 2 66.333 14.672 -2.518 1.00 0.00 C ATOM 18 NE1 TRP A 2 64.746 14.942 -0.993 1.00 0.00 N ATOM 19 CE2 TRP A 2 66.015 14.425 -1.151 1.00 0.00 C ATOM 20 CE3 TRP A 2 67.598 14.249 -3.001 1.00 0.00 C ATOM 21 CZ2 TRP A 2 66.922 13.780 -0.291 1.00 0.00 C ATOM 22 CZ3 TRP A 2 68.513 13.600 -2.139 1.00 0.00 C ATOM 23 CH2 TRP A 2 68.175 13.366 -0.786 1.00 0.00 C ATOM 0 H TRP A 2 67.135 16.655 -3.548 1.00 0.00 H new ATOM 0 HA TRP A 2 65.605 17.560 -5.690 1.00 0.00 H new ATOM 0 HB2 TRP A 2 64.024 15.687 -4.881 1.00 0.00 H new ATOM 0 HB3 TRP A 2 65.679 15.211 -5.210 1.00 0.00 H new ATOM 0 HD1 TRP A 2 63.297 15.953 -2.298 1.00 0.00 H new ATOM 0 HE1 TRP A 2 64.226 14.924 -0.116 1.00 0.00 H new ATOM 0 HE3 TRP A 2 67.864 14.423 -4.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 66.660 13.603 0.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 69.474 13.282 -2.516 1.00 0.00 H new ATOM 0 HH2 TRP A 2 68.877 12.870 -0.132 1.00 0.00 H new ATOM 34 N GLY A 3 63.617 18.840 -4.944 1.00 0.00 N ATOM 35 CA GLY A 3 62.534 19.710 -4.515 1.00 0.00 C ATOM 36 C GLY A 3 61.301 18.922 -4.115 1.00 0.00 C ATOM 37 O GLY A 3 60.384 19.462 -3.496 1.00 0.00 O ATOM 0 H GLY A 3 63.752 18.797 -5.954 1.00 0.00 H new ATOM 0 HA2 GLY A 3 62.867 20.316 -3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 3 62.280 20.398 -5.321 1.00 0.00 H new ATOM 41 N SER A 4 61.281 17.642 -4.471 1.00 0.00 N ATOM 42 CA SER A 4 60.149 16.781 -4.143 1.00 0.00 C ATOM 43 C SER A 4 58.864 17.318 -4.767 1.00 0.00 C ATOM 44 O SER A 4 58.436 18.432 -4.467 1.00 0.00 O ATOM 45 CB SER A 4 59.983 16.690 -2.624 1.00 0.00 C ATOM 46 OG SER A 4 59.259 17.823 -2.162 1.00 0.00 O ATOM 0 H SER A 4 62.031 17.179 -4.984 1.00 0.00 H new ATOM 0 HA SER A 4 60.346 15.788 -4.547 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.455 15.774 -2.358 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.960 16.647 -2.142 1.00 0.00 H new ATOM 0 HG SER A 4 59.200 18.488 -2.879 1.00 0.00 H new ATOM 52 N ILE A 5 58.256 16.516 -5.638 1.00 0.00 N ATOM 53 CA ILE A 5 57.017 16.917 -6.303 1.00 0.00 C ATOM 54 C ILE A 5 55.825 16.756 -5.362 1.00 0.00 C ATOM 55 O ILE A 5 54.780 16.238 -5.752 1.00 0.00 O ATOM 56 CB ILE A 5 56.766 16.070 -7.570 1.00 0.00 C ATOM 57 CG1 ILE A 5 56.801 14.576 -7.209 1.00 0.00 C ATOM 58 CG2 ILE A 5 57.847 16.370 -8.617 1.00 0.00 C ATOM 59 CD1 ILE A 5 56.612 13.724 -8.472 1.00 0.00 C ATOM 0 H ILE A 5 58.597 15.591 -5.899 1.00 0.00 H new ATOM 0 HA ILE A 5 57.125 17.964 -6.586 1.00 0.00 H new ATOM 0 HB ILE A 5 55.788 16.321 -7.980 1.00 0.00 H new ATOM 0 HG12 ILE A 5 57.751 14.331 -6.734 1.00 0.00 H new ATOM 0 HG13 ILE A 5 56.016 14.350 -6.487 1.00 0.00 H new ATOM 0 HG21 ILE A 5 57.666 15.770 -9.509 1.00 0.00 H new ATOM 0 HG22 ILE A 5 57.817 17.428 -8.879 1.00 0.00 H new ATOM 0 HG23 ILE A 5 58.827 16.125 -8.208 1.00 0.00 H new ATOM 0 HD11 ILE A 5 56.638 12.667 -8.205 1.00 0.00 H new ATOM 0 HD12 ILE A 5 55.651 13.959 -8.929 1.00 0.00 H new ATOM 0 HD13 ILE A 5 57.413 13.940 -9.180 1.00 0.00 H new ATOM 71 N PHE A 6 55.995 17.211 -4.122 1.00 0.00 N ATOM 72 CA PHE A 6 54.935 17.126 -3.117 1.00 0.00 C ATOM 73 C PHE A 6 54.776 15.691 -2.613 1.00 0.00 C ATOM 74 O PHE A 6 54.104 15.449 -1.610 1.00 0.00 O ATOM 75 CB PHE A 6 53.600 17.636 -3.694 1.00 0.00 C ATOM 76 CG PHE A 6 53.867 18.791 -4.639 1.00 0.00 C ATOM 77 CD1 PHE A 6 53.489 18.706 -6.000 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.497 19.960 -4.157 1.00 0.00 C ATOM 79 CE1 PHE A 6 53.740 19.787 -6.872 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.748 21.040 -5.030 1.00 0.00 C ATOM 81 CZ PHE A 6 54.370 20.954 -6.388 1.00 0.00 C ATOM 0 H PHE A 6 56.857 17.643 -3.788 1.00 0.00 H new ATOM 0 HA PHE A 6 55.218 17.758 -2.275 1.00 0.00 H new ATOM 0 HB2 PHE A 6 53.088 16.831 -4.222 1.00 0.00 H new ATOM 0 HB3 PHE A 6 52.942 17.957 -2.887 1.00 0.00 H new ATOM 0 HD1 PHE A 6 53.008 17.813 -6.372 1.00 0.00 H new ATOM 0 HD2 PHE A 6 54.787 20.027 -3.119 1.00 0.00 H new ATOM 0 HE1 PHE A 6 53.450 19.721 -7.910 1.00 0.00 H new ATOM 0 HE2 PHE A 6 55.229 21.933 -4.659 1.00 0.00 H new ATOM 0 HZ PHE A 6 54.563 21.781 -7.056 1.00 0.00 H new ATOM 91 N LYS A 7 55.397 14.746 -3.312 1.00 0.00 N ATOM 92 CA LYS A 7 55.313 13.343 -2.918 1.00 0.00 C ATOM 93 C LYS A 7 55.775 13.165 -1.475 1.00 0.00 C ATOM 94 O LYS A 7 55.212 12.364 -0.728 1.00 0.00 O ATOM 95 CB LYS A 7 56.179 12.487 -3.845 1.00 0.00 C ATOM 96 CG LYS A 7 56.024 11.009 -3.477 1.00 0.00 C ATOM 97 CD LYS A 7 56.740 10.145 -4.517 1.00 0.00 C ATOM 98 CE LYS A 7 56.436 8.670 -4.252 1.00 0.00 C ATOM 99 NZ LYS A 7 54.994 8.404 -4.517 1.00 0.00 N ATOM 0 H LYS A 7 55.958 14.922 -4.145 1.00 0.00 H new ATOM 0 HA LYS A 7 54.274 13.023 -2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.885 12.646 -4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 7 57.224 12.785 -3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.441 10.824 -2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.968 10.743 -3.433 1.00 0.00 H new ATOM 0 HD2 LYS A 7 56.414 10.420 -5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 7 57.815 10.319 -4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 7 57.056 8.040 -4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.680 8.417 -3.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 54.857 7.390 -4.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.432 8.682 -3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.686 8.954 -5.344 1.00 0.00 H new ATOM 113 N HIS A 8 56.800 13.919 -1.087 1.00 0.00 N ATOM 114 CA HIS A 8 57.326 13.837 0.272 1.00 0.00 C ATOM 115 C HIS A 8 56.367 14.504 1.253 1.00 0.00 C ATOM 116 O HIS A 8 56.700 14.721 2.417 1.00 0.00 O ATOM 117 CB HIS A 8 58.696 14.514 0.343 1.00 0.00 C ATOM 118 CG HIS A 8 59.650 13.803 -0.577 1.00 0.00 C ATOM 119 ND1 HIS A 8 60.967 14.206 -0.735 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.492 12.711 -1.396 1.00 0.00 C ATOM 121 CE1 HIS A 8 61.544 13.371 -1.617 1.00 0.00 C ATOM 122 NE2 HIS A 8 60.689 12.441 -2.052 1.00 0.00 N ATOM 0 H HIS A 8 57.279 14.588 -1.689 1.00 0.00 H new ATOM 0 HA HIS A 8 57.431 12.786 0.543 1.00 0.00 H new ATOM 0 HB2 HIS A 8 58.611 15.563 0.058 1.00 0.00 H new ATOM 0 HB3 HIS A 8 59.073 14.491 1.365 1.00 0.00 H new ATOM 0 HD2 HIS A 8 58.578 12.148 -1.513 1.00 0.00 H new ATOM 0 HE1 HIS A 8 62.574 13.443 -1.935 1.00 0.00 H new ATOM 0 HE2 HIS A 8 60.874 11.694 -2.721 1.00 0.00 H new ATOM 130 N GLY A 9 55.168 14.818 0.767 1.00 0.00 N ATOM 131 CA GLY A 9 54.145 15.452 1.584 1.00 0.00 C ATOM 132 C GLY A 9 52.761 15.152 1.046 1.00 0.00 C ATOM 133 O GLY A 9 51.762 15.688 1.525 1.00 0.00 O ATOM 0 H GLY A 9 54.883 14.641 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 9 54.224 15.099 2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 9 54.306 16.530 1.604 1.00 0.00 H new ATOM 137 N ARG A 10 52.715 14.279 0.043 1.00 0.00 N ATOM 138 CA ARG A 10 51.458 13.880 -0.582 1.00 0.00 C ATOM 139 C ARG A 10 51.627 12.516 -1.234 1.00 0.00 C ATOM 140 O ARG A 10 52.748 12.054 -1.443 1.00 0.00 O ATOM 141 CB ARG A 10 51.031 14.906 -1.641 1.00 0.00 C ATOM 142 CG ARG A 10 50.664 16.238 -0.971 1.00 0.00 C ATOM 143 CD ARG A 10 49.897 17.119 -1.962 1.00 0.00 C ATOM 144 NE ARG A 10 49.716 18.479 -1.381 1.00 0.00 N ATOM 145 CZ ARG A 10 49.099 18.624 -0.241 1.00 0.00 C ATOM 146 NH1 ARG A 10 49.699 18.300 0.872 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.881 19.095 -0.212 1.00 0.00 N ATOM 0 H ARG A 10 53.540 13.832 -0.356 1.00 0.00 H new ATOM 0 HA ARG A 10 50.686 13.830 0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.840 15.060 -2.355 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.178 14.526 -2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.056 16.055 -0.085 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.567 16.750 -0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.441 17.184 -2.904 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.927 16.675 -2.184 1.00 0.00 H new ATOM 0 HE ARG A 10 50.074 19.296 -1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.651 17.933 0.850 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.216 18.414 1.763 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.412 19.350 -1.081 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.399 19.208 0.680 1.00 0.00 H new ATOM 161 N HIS A 11 50.507 11.878 -1.541 1.00 0.00 N ATOM 162 CA HIS A 11 50.526 10.557 -2.156 1.00 0.00 C ATOM 163 C HIS A 11 51.225 9.570 -1.264 1.00 0.00 C ATOM 164 O HIS A 11 52.252 9.876 -0.662 1.00 0.00 O ATOM 165 CB HIS A 11 51.185 10.600 -3.537 1.00 0.00 C ATOM 166 CG HIS A 11 50.502 11.638 -4.384 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.705 12.995 -4.198 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.615 11.530 -5.427 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.956 13.646 -5.107 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.271 12.800 -5.881 1.00 0.00 N ATOM 0 H HIS A 11 49.573 12.253 -1.375 1.00 0.00 H new ATOM 0 HA HIS A 11 49.494 10.232 -2.289 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.245 10.834 -3.439 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.117 9.623 -4.015 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.241 10.601 -5.833 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.914 14.721 -5.199 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.633 13.034 -6.641 1.00 0.00 H new ATOM 178 N ALA A 12 50.597 8.397 -1.182 1.00 0.00 N ATOM 179 CA ALA A 12 51.032 7.275 -0.354 1.00 0.00 C ATOM 180 C ALA A 12 50.814 7.602 1.092 1.00 0.00 C ATOM 181 O ALA A 12 50.312 6.791 1.864 1.00 0.00 O ATOM 182 CB ALA A 12 52.414 7.083 -0.500 1.00 0.00 C ATOM 0 H ALA A 12 49.746 8.197 -1.707 1.00 0.00 H new ATOM 0 HA ALA A 12 50.469 6.393 -0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.732 6.245 0.120 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.643 6.870 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.941 7.985 -0.189 1.00 0.00 H new ATOM 188 N ALA A 13 50.958 8.913 1.389 1.00 0.00 N ATOM 189 CA ALA A 13 50.453 9.345 2.633 1.00 0.00 C ATOM 190 C ALA A 13 48.998 8.987 2.328 1.00 0.00 C ATOM 191 O ALA A 13 48.070 9.132 3.126 1.00 0.00 O ATOM 192 CB ALA A 13 50.650 10.841 2.845 1.00 0.00 C ATOM 0 H ALA A 13 51.397 9.622 0.802 1.00 0.00 H new ATOM 0 HA ALA A 13 50.897 8.923 3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.246 11.127 3.816 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.714 11.076 2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.132 11.391 2.060 1.00 0.00 H new ATOM 198 N LYS A 14 48.913 8.417 1.058 1.00 0.00 N ATOM 199 CA LYS A 14 47.678 7.898 0.475 1.00 0.00 C ATOM 200 C LYS A 14 47.741 6.393 0.263 1.00 0.00 C ATOM 201 O LYS A 14 48.662 5.738 0.700 1.00 0.00 O ATOM 202 CB LYS A 14 47.583 8.510 -0.904 1.00 0.00 C ATOM 203 CG LYS A 14 46.163 8.385 -1.529 1.00 0.00 C ATOM 204 CD LYS A 14 45.810 9.656 -2.315 1.00 0.00 C ATOM 205 CE LYS A 14 44.460 9.465 -3.010 1.00 0.00 C ATOM 206 NZ LYS A 14 44.040 10.749 -3.640 1.00 0.00 N ATOM 0 H LYS A 14 49.720 8.323 0.441 1.00 0.00 H new ATOM 0 HA LYS A 14 46.843 8.130 1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.858 9.563 -0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.307 8.027 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.125 7.519 -2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.426 8.219 -0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.767 10.513 -1.642 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.584 9.868 -3.052 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.536 8.684 -3.766 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.710 9.139 -2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.123 10.620 -4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.952 11.483 -2.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.752 11.042 -4.340 1.00 0.00 H new ATOM 220 N HIS A 15 46.744 5.881 -0.474 1.00 0.00 N ATOM 221 CA HIS A 15 46.651 4.460 -0.830 1.00 0.00 C ATOM 222 C HIS A 15 47.182 3.567 0.276 1.00 0.00 C ATOM 223 O HIS A 15 47.511 2.407 0.039 1.00 0.00 O ATOM 224 CB HIS A 15 47.439 4.196 -2.114 1.00 0.00 C ATOM 225 CG HIS A 15 47.015 5.178 -3.171 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.690 5.332 -3.548 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.730 6.063 -3.941 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.648 6.278 -4.504 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.864 6.757 -4.781 1.00 0.00 N ATOM 0 H HIS A 15 45.977 6.445 -0.841 1.00 0.00 H new ATOM 0 HA HIS A 15 45.597 4.225 -0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.508 4.289 -1.923 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.264 3.177 -2.458 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.801 6.199 -3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.742 6.610 -4.988 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.106 7.477 -5.462 1.00 0.00 H new ATOM 237 N ILE A 16 47.256 4.124 1.472 1.00 0.00 N ATOM 238 CA ILE A 16 47.740 3.412 2.621 1.00 0.00 C ATOM 239 C ILE A 16 47.824 4.337 3.774 1.00 0.00 C ATOM 240 O ILE A 16 47.307 4.079 4.861 1.00 0.00 O ATOM 241 CB ILE A 16 49.100 2.685 2.360 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.752 2.268 3.706 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.084 3.603 1.578 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.774 1.132 3.504 1.00 0.00 C ATOM 0 H ILE A 16 46.979 5.087 1.665 1.00 0.00 H new ATOM 0 HA ILE A 16 47.028 2.619 2.849 1.00 0.00 H new ATOM 0 HB ILE A 16 48.894 1.798 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.246 3.129 4.156 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.979 1.945 4.403 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.021 3.072 1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.644 3.874 0.618 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.277 4.506 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.213 0.863 4.465 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.273 0.263 3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.560 1.466 2.827 1.00 0.00 H new ATOM 256 N GLY A 17 48.380 5.443 3.487 1.00 0.00 N ATOM 257 CA GLY A 17 48.439 6.490 4.455 1.00 0.00 C ATOM 258 C GLY A 17 47.041 7.043 4.541 1.00 0.00 C ATOM 259 O GLY A 17 46.689 7.761 5.476 1.00 0.00 O ATOM 0 H GLY A 17 48.808 5.661 2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.771 6.111 5.422 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.148 7.262 4.155 1.00 0.00 H new ATOM 263 N HIS A 18 46.216 6.653 3.538 1.00 0.00 N ATOM 264 CA HIS A 18 44.814 7.076 3.503 1.00 0.00 C ATOM 265 C HIS A 18 43.937 6.030 4.201 1.00 0.00 C ATOM 266 O HIS A 18 43.037 6.391 4.960 1.00 0.00 O ATOM 267 CB HIS A 18 44.336 7.273 2.036 1.00 0.00 C ATOM 268 CG HIS A 18 44.366 8.737 1.657 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.245 9.633 2.245 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.631 9.467 0.757 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.019 10.841 1.698 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.045 10.796 0.785 1.00 0.00 N ATOM 0 H HIS A 18 46.500 6.057 2.761 1.00 0.00 H new ATOM 0 HA HIS A 18 44.726 8.028 4.026 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.975 6.704 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.324 6.883 1.922 1.00 0.00 H new ATOM 0 HD1 HIS A 18 45.937 9.416 2.962 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.851 9.071 0.124 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.559 11.738 1.964 1.00 0.00 H new ATOM 280 N ALA A 19 44.186 4.738 3.941 1.00 0.00 N ATOM 281 CA ALA A 19 43.360 3.702 4.571 1.00 0.00 C ATOM 282 C ALA A 19 43.911 2.302 4.333 1.00 0.00 C ATOM 283 O ALA A 19 43.146 1.379 4.059 1.00 0.00 O ATOM 284 CB ALA A 19 41.947 3.766 4.008 1.00 0.00 C ATOM 0 H ALA A 19 44.923 4.396 3.324 1.00 0.00 H new ATOM 0 HA ALA A 19 43.364 3.894 5.644 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.334 2.996 4.476 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.518 4.747 4.213 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.977 3.601 2.931 1.00 0.00 H new ATOM 290 N ALA A 20 45.220 2.141 4.420 1.00 0.00 N ATOM 291 CA ALA A 20 45.824 0.834 4.194 1.00 0.00 C ATOM 292 C ALA A 20 45.679 0.421 2.725 1.00 0.00 C ATOM 293 O ALA A 20 46.389 -0.469 2.256 1.00 0.00 O ATOM 294 CB ALA A 20 45.181 -0.211 5.112 1.00 0.00 C ATOM 0 H ALA A 20 45.880 2.886 4.642 1.00 0.00 H new ATOM 0 HA ALA A 20 46.887 0.896 4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.640 -1.183 4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.332 0.077 6.152 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.113 -0.271 4.903 1.00 0.00 H new ATOM 300 N VAL A 21 44.757 1.070 1.998 1.00 0.00 N ATOM 301 CA VAL A 21 44.538 0.752 0.585 1.00 0.00 C ATOM 302 C VAL A 21 44.081 1.990 -0.184 1.00 0.00 C ATOM 303 O VAL A 21 44.405 2.140 -1.360 1.00 0.00 O ATOM 304 CB VAL A 21 43.459 -0.338 0.424 1.00 0.00 C ATOM 305 CG1 VAL A 21 43.383 -0.768 -1.043 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.814 -1.550 1.290 1.00 0.00 C ATOM 0 H VAL A 21 44.158 1.810 2.363 1.00 0.00 H new ATOM 0 HA VAL A 21 45.487 0.394 0.186 1.00 0.00 H new ATOM 0 HB VAL A 21 42.495 0.062 0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 21 42.620 -1.538 -1.157 1.00 0.00 H new ATOM 0 HG12 VAL A 21 43.126 0.092 -1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 21 44.349 -1.164 -1.357 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.049 -2.317 1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.779 -1.949 0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.867 -1.247 2.336 1.00 0.00 H new ATOM 316 N ASN A 22 43.327 2.865 0.495 1.00 0.00 N ATOM 317 CA ASN A 22 42.804 4.104 -0.106 1.00 0.00 C ATOM 318 C ASN A 22 41.570 4.565 0.676 1.00 0.00 C ATOM 319 O ASN A 22 41.449 5.737 1.030 1.00 0.00 O ATOM 320 CB ASN A 22 42.448 3.892 -1.604 1.00 0.00 C ATOM 321 CG ASN A 22 41.408 4.918 -2.082 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.615 6.110 -1.968 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.294 4.498 -2.616 1.00 0.00 N ATOM 0 H ASN A 22 43.062 2.737 1.472 1.00 0.00 H new ATOM 0 HA ASN A 22 43.576 4.872 -0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.350 3.976 -2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.060 2.884 -1.749 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.597 5.170 -2.938 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.120 3.498 -2.712 1.00 0.00 H new ATOM 330 N HIS A 23 40.655 3.636 0.934 1.00 0.00 N ATOM 331 CA HIS A 23 39.436 3.964 1.667 1.00 0.00 C ATOM 332 C HIS A 23 38.718 2.693 2.108 1.00 0.00 C ATOM 333 O HIS A 23 37.633 2.380 1.619 1.00 0.00 O ATOM 334 CB HIS A 23 38.507 4.799 0.782 1.00 0.00 C ATOM 335 CG HIS A 23 37.377 5.351 1.610 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.062 4.956 1.424 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.353 6.271 2.629 1.00 0.00 C ATOM 338 CE1 HIS A 23 35.307 5.630 2.311 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.044 6.446 3.069 1.00 0.00 N ATOM 0 H HIS A 23 40.732 2.659 0.650 1.00 0.00 H new ATOM 0 HA HIS A 23 39.708 4.538 2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.064 5.614 0.321 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.111 4.185 -0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.217 6.781 3.028 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.236 5.524 2.399 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.718 7.065 3.811 1.00 0.00 H new ATOM 347 N TYR A 24 39.332 1.963 3.034 1.00 0.00 N ATOM 348 CA TYR A 24 38.741 0.726 3.532 1.00 0.00 C ATOM 349 C TYR A 24 37.362 0.993 4.129 1.00 0.00 C ATOM 350 O TYR A 24 36.537 0.087 4.240 1.00 0.00 O ATOM 351 CB TYR A 24 39.648 0.105 4.596 1.00 0.00 C ATOM 352 CG TYR A 24 39.039 -1.186 5.088 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.178 -1.179 6.207 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.329 -2.401 4.428 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.608 -2.386 6.666 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.759 -3.607 4.888 1.00 0.00 C ATOM 357 CZ TYR A 24 37.897 -3.601 6.007 1.00 0.00 C ATOM 358 OH TYR A 24 37.263 -4.763 6.395 1.00 0.00 O ATOM 0 H TYR A 24 40.231 2.204 3.452 1.00 0.00 H new ATOM 0 HA TYR A 24 38.635 0.034 2.696 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.638 -0.083 4.180 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.778 0.798 5.427 1.00 0.00 H new ATOM 0 HD1 TYR A 24 37.956 -0.250 6.712 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.987 -2.407 3.572 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.950 -2.380 7.522 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.982 -4.536 4.384 1.00 0.00 H new ATOM 0 HH TYR A 24 37.575 -5.507 5.839 1.00 0.00 H new ATOM 368 N LEU A 25 37.119 2.243 4.511 1.00 0.00 N ATOM 369 CA LEU A 25 35.835 2.616 5.093 1.00 0.00 C ATOM 370 C LEU A 25 34.731 2.543 4.042 1.00 0.00 C ATOM 371 O LEU A 25 34.658 1.587 3.270 1.00 0.00 O ATOM 372 CB LEU A 25 35.910 4.037 5.669 1.00 0.00 C ATOM 373 CG LEU A 25 37.222 4.224 6.439 1.00 0.00 C ATOM 374 CD1 LEU A 25 37.227 5.606 7.099 1.00 0.00 C ATOM 375 CD2 LEU A 25 37.356 3.139 7.519 1.00 0.00 C ATOM 0 H LEU A 25 37.788 3.009 4.429 1.00 0.00 H new ATOM 0 HA LEU A 25 35.603 1.916 5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.845 4.768 4.863 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.062 4.215 6.331 1.00 0.00 H new ATOM 0 HG LEU A 25 38.061 4.143 5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.159 5.744 7.648 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.141 6.376 6.332 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.385 5.684 7.787 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.291 3.279 8.061 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.519 3.212 8.214 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.353 2.156 7.049 1.00 0.00 H new TER 387 LEU A 25