USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 22 ASN : amide:sc= -0.255 X(o=-0.26,f=-0.29) USER MOD Set 1.2: A 23 SER OG : rot 180:sc=-0.00526 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc=-0.00126 X(o=-0.0013,f=-0.074) USER MOD Single : A 8 SER OG : rot -33:sc= -0.571! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0135) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.703 -0.898 -1.701 1.00 0.00 N ATOM 2 CA GLY A 1 -16.321 -0.597 -2.072 1.00 0.00 C ATOM 3 C GLY A 1 -15.347 -1.704 -1.681 1.00 0.00 C ATOM 4 O GLY A 1 -14.461 -1.526 -0.853 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.319 -0.112 -1.991 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.008 -1.771 -2.177 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.766 -1.026 -0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.266 -0.435 -3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.016 0.334 -1.594 1.00 0.00 H new ATOM 10 N ILE A 2 -15.573 -2.856 -2.338 1.00 0.00 N ATOM 11 CA ILE A 2 -14.711 -3.994 -2.056 1.00 0.00 C ATOM 12 C ILE A 2 -13.390 -3.840 -2.810 1.00 0.00 C ATOM 13 O ILE A 2 -12.312 -4.084 -2.282 1.00 0.00 O ATOM 14 CB ILE A 2 -15.417 -5.286 -2.466 1.00 0.00 C ATOM 15 CG1 ILE A 2 -14.530 -6.495 -2.169 1.00 0.00 C ATOM 16 CG2 ILE A 2 -15.781 -5.252 -3.949 1.00 0.00 C ATOM 17 CD1 ILE A 2 -15.268 -7.546 -1.342 1.00 0.00 C ATOM 0 H ILE A 2 -16.306 -3.012 -3.030 1.00 0.00 H new ATOM 0 HA ILE A 2 -14.498 -4.036 -0.988 1.00 0.00 H new ATOM 0 HB ILE A 2 -16.335 -5.374 -1.885 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -14.194 -6.939 -3.106 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -13.639 -6.170 -1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.283 -6.180 -4.222 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -16.446 -4.410 -4.141 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -14.874 -5.141 -4.544 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -14.605 -8.390 -1.151 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -15.581 -7.109 -0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -16.145 -7.890 -1.890 1.00 0.00 H new ATOM 29 N GLY A 3 -13.552 -3.421 -4.078 1.00 0.00 N ATOM 30 CA GLY A 3 -12.370 -3.231 -4.903 1.00 0.00 C ATOM 31 C GLY A 3 -11.567 -2.004 -4.474 1.00 0.00 C ATOM 32 O GLY A 3 -10.344 -1.982 -4.529 1.00 0.00 O ATOM 0 H GLY A 3 -14.446 -3.219 -4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.739 -4.117 -4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.669 -3.123 -5.946 1.00 0.00 H new ATOM 36 N LYS A 4 -12.340 -0.986 -4.046 1.00 0.00 N ATOM 37 CA LYS A 4 -11.692 0.239 -3.606 1.00 0.00 C ATOM 38 C LYS A 4 -10.748 -0.074 -2.447 1.00 0.00 C ATOM 39 O LYS A 4 -9.568 0.250 -2.470 1.00 0.00 O ATOM 40 CB LYS A 4 -12.747 1.255 -3.167 1.00 0.00 C ATOM 41 CG LYS A 4 -12.159 2.303 -2.218 1.00 0.00 C ATOM 42 CD LYS A 4 -13.190 3.367 -1.840 1.00 0.00 C ATOM 43 CE LYS A 4 -13.193 3.635 -0.334 1.00 0.00 C ATOM 44 NZ LYS A 4 -14.064 4.744 0.034 1.00 0.00 N ATOM 0 H LYS A 4 -13.359 -0.993 -4.000 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.118 0.663 -4.430 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -13.163 1.750 -4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.569 0.737 -2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.795 1.813 -1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.300 2.780 -2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.973 4.292 -2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -14.182 3.042 -2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.514 2.735 0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.177 3.851 -0.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.031 4.885 1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.744 5.610 -0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -15.040 4.530 -0.255 1.00 0.00 H new ATOM 58 N PHE A 5 -11.353 -0.727 -1.439 1.00 0.00 N ATOM 59 CA PHE A 5 -10.567 -1.084 -0.271 1.00 0.00 C ATOM 60 C PHE A 5 -9.305 -1.825 -0.707 1.00 0.00 C ATOM 61 O PHE A 5 -8.187 -1.377 -0.501 1.00 0.00 O ATOM 62 CB PHE A 5 -11.405 -1.957 0.664 1.00 0.00 C ATOM 63 CG PHE A 5 -11.838 -1.193 1.883 1.00 0.00 C ATOM 64 CD1 PHE A 5 -10.895 -0.842 2.880 1.00 0.00 C ATOM 65 CD2 PHE A 5 -13.195 -0.823 2.054 1.00 0.00 C ATOM 66 CE1 PHE A 5 -11.303 -0.130 4.031 1.00 0.00 C ATOM 67 CE2 PHE A 5 -13.603 -0.111 3.205 1.00 0.00 C ATOM 68 CZ PHE A 5 -12.656 0.234 4.194 1.00 0.00 C ATOM 0 H PHE A 5 -12.335 -1.002 -1.416 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.274 -0.180 0.263 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.282 -2.325 0.132 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.826 -2.830 0.966 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.858 -1.120 2.760 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.922 -1.087 1.300 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.578 0.136 4.786 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -14.639 0.169 3.328 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.967 0.776 5.075 1.00 0.00 H new ATOM 78 N LEU A 6 -9.569 -2.986 -1.324 1.00 0.00 N ATOM 79 CA LEU A 6 -8.455 -3.800 -1.786 1.00 0.00 C ATOM 80 C LEU A 6 -7.383 -2.922 -2.441 1.00 0.00 C ATOM 81 O LEU A 6 -6.188 -3.144 -2.285 1.00 0.00 O ATOM 82 CB LEU A 6 -8.963 -4.848 -2.775 1.00 0.00 C ATOM 83 CG LEU A 6 -9.895 -5.852 -2.100 1.00 0.00 C ATOM 84 CD1 LEU A 6 -10.618 -6.695 -3.149 1.00 0.00 C ATOM 85 CD2 LEU A 6 -9.107 -6.754 -1.148 1.00 0.00 C ATOM 0 H LEU A 6 -10.500 -3.362 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.005 -4.304 -0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.489 -4.354 -3.591 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.116 -5.375 -3.215 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.638 -5.301 -1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.278 -7.406 -2.652 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.206 -6.044 -3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.886 -7.237 -3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.785 -7.464 -0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.346 -7.297 -1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.628 -6.144 -0.382 1.00 0.00 H new ATOM 97 N HIS A 7 -7.888 -1.916 -3.178 1.00 0.00 N ATOM 98 CA HIS A 7 -6.963 -1.022 -3.858 1.00 0.00 C ATOM 99 C HIS A 7 -6.163 -0.216 -2.837 1.00 0.00 C ATOM 100 O HIS A 7 -4.945 -0.113 -2.905 1.00 0.00 O ATOM 101 CB HIS A 7 -7.734 -0.081 -4.782 1.00 0.00 C ATOM 102 CG HIS A 7 -6.758 0.719 -5.611 1.00 0.00 C ATOM 103 ND1 HIS A 7 -5.825 0.168 -6.418 1.00 0.00 N ATOM 104 CD2 HIS A 7 -6.639 2.119 -5.696 1.00 0.00 C ATOM 105 CE1 HIS A 7 -5.158 1.190 -6.980 1.00 0.00 C ATOM 106 NE2 HIS A 7 -5.628 2.377 -6.560 1.00 0.00 N ATOM 0 H HIS A 7 -8.880 -1.715 -3.309 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.271 -1.616 -4.454 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.396 -0.653 -5.432 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.363 0.588 -4.195 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.239 2.848 -5.172 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -4.346 1.072 -7.682 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.288 3.297 -6.839 1.00 0.00 H new ATOM 114 N SER A 8 -6.935 0.344 -1.891 1.00 0.00 N ATOM 115 CA SER A 8 -6.303 1.151 -0.863 1.00 0.00 C ATOM 116 C SER A 8 -5.219 0.343 -0.156 1.00 0.00 C ATOM 117 O SER A 8 -4.084 0.775 -0.009 1.00 0.00 O ATOM 118 CB SER A 8 -7.355 1.631 0.136 1.00 0.00 C ATOM 119 OG SER A 8 -7.976 0.541 0.765 1.00 0.00 O ATOM 0 H SER A 8 -7.949 0.254 -1.824 1.00 0.00 H new ATOM 0 HA SER A 8 -5.837 2.021 -1.325 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.888 2.271 0.884 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.103 2.235 -0.378 1.00 0.00 H new ATOM 0 HG SER A 8 -8.030 -0.211 0.139 1.00 0.00 H new ATOM 125 N ALA A 9 -5.648 -0.854 0.266 1.00 0.00 N ATOM 126 CA ALA A 9 -4.716 -1.722 0.960 1.00 0.00 C ATOM 127 C ALA A 9 -3.422 -1.867 0.155 1.00 0.00 C ATOM 128 O ALA A 9 -2.323 -1.850 0.694 1.00 0.00 O ATOM 129 CB ALA A 9 -5.368 -3.082 1.166 1.00 0.00 C ATOM 0 H ALA A 9 -6.591 -1.222 0.143 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.465 -1.288 1.928 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.675 -3.742 1.687 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.274 -2.965 1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.622 -3.514 0.198 1.00 0.00 H new ATOM 135 N LYS A 10 -3.631 -2.016 -1.165 1.00 0.00 N ATOM 136 CA LYS A 10 -2.482 -2.176 -2.041 1.00 0.00 C ATOM 137 C LYS A 10 -1.649 -0.895 -2.073 1.00 0.00 C ATOM 138 O LYS A 10 -0.425 -0.919 -2.034 1.00 0.00 O ATOM 139 CB LYS A 10 -2.970 -2.524 -3.443 1.00 0.00 C ATOM 140 CG LYS A 10 -3.430 -3.979 -3.533 1.00 0.00 C ATOM 141 CD LYS A 10 -4.281 -4.228 -4.780 1.00 0.00 C ATOM 142 CE LYS A 10 -3.479 -4.023 -6.065 1.00 0.00 C ATOM 143 NZ LYS A 10 -4.332 -3.700 -7.202 1.00 0.00 N ATOM 0 H LYS A 10 -4.543 -2.028 -1.622 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.850 -2.980 -1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.793 -1.864 -3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.169 -2.350 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.560 -4.635 -3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.005 -4.234 -2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.674 -5.244 -4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.138 -3.555 -4.775 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.756 -3.221 -5.916 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.911 -4.927 -6.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.745 -3.570 -8.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.005 -4.476 -7.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.855 -2.823 -7.005 1.00 0.00 H new ATOM 157 N LYS A 11 -2.393 0.217 -2.150 1.00 0.00 N ATOM 158 CA LYS A 11 -1.716 1.504 -2.195 1.00 0.00 C ATOM 159 C LYS A 11 -0.882 1.707 -0.925 1.00 0.00 C ATOM 160 O LYS A 11 0.211 2.259 -0.956 1.00 0.00 O ATOM 161 CB LYS A 11 -2.753 2.616 -2.338 1.00 0.00 C ATOM 162 CG LYS A 11 -2.092 3.987 -2.476 1.00 0.00 C ATOM 163 CD LYS A 11 -3.128 5.089 -2.686 1.00 0.00 C ATOM 164 CE LYS A 11 -3.868 4.921 -4.015 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.907 5.924 -4.202 1.00 0.00 N ATOM 0 H LYS A 11 -3.412 0.248 -2.181 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.044 1.531 -3.053 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.377 2.423 -3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.411 2.615 -1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.507 4.202 -1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.397 3.974 -3.316 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.845 5.076 -1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.636 6.061 -2.663 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.154 4.984 -4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.314 3.927 -4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.379 5.769 -5.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.605 5.849 -3.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.480 6.872 -4.190 1.00 0.00 H new ATOM 179 N PHE A 12 -1.470 1.224 0.185 1.00 0.00 N ATOM 180 CA PHE A 12 -0.777 1.361 1.454 1.00 0.00 C ATOM 181 C PHE A 12 0.411 0.399 1.506 1.00 0.00 C ATOM 182 O PHE A 12 1.499 0.741 1.951 1.00 0.00 O ATOM 183 CB PHE A 12 -1.751 1.081 2.597 1.00 0.00 C ATOM 184 CG PHE A 12 -2.818 2.136 2.668 1.00 0.00 C ATOM 185 CD1 PHE A 12 -2.486 3.505 2.516 1.00 0.00 C ATOM 186 CD2 PHE A 12 -4.170 1.771 2.881 1.00 0.00 C ATOM 187 CE1 PHE A 12 -3.492 4.494 2.577 1.00 0.00 C ATOM 188 CE2 PHE A 12 -5.177 2.761 2.943 1.00 0.00 C ATOM 189 CZ PHE A 12 -4.838 4.123 2.790 1.00 0.00 C ATOM 0 H PHE A 12 -2.378 0.760 0.221 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.398 2.378 1.557 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.211 0.103 2.456 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.208 1.044 3.541 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.458 3.794 2.353 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.433 0.730 2.997 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.232 5.536 2.461 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.206 2.476 3.107 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.607 4.880 2.836 1.00 0.00 H new ATOM 199 N GLY A 13 0.125 -0.820 1.023 1.00 0.00 N ATOM 200 CA GLY A 13 1.174 -1.824 1.014 1.00 0.00 C ATOM 201 C GLY A 13 2.383 -1.356 0.209 1.00 0.00 C ATOM 202 O GLY A 13 3.529 -1.537 0.598 1.00 0.00 O ATOM 0 H GLY A 13 -0.779 -1.115 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.479 -2.044 2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.789 -2.751 0.590 1.00 0.00 H new ATOM 206 N LYS A 14 2.043 -0.741 -0.937 1.00 0.00 N ATOM 207 CA LYS A 14 3.100 -0.244 -1.798 1.00 0.00 C ATOM 208 C LYS A 14 3.957 0.754 -1.026 1.00 0.00 C ATOM 209 O LYS A 14 5.175 0.649 -0.958 1.00 0.00 O ATOM 210 CB LYS A 14 2.488 0.417 -3.032 1.00 0.00 C ATOM 211 CG LYS A 14 3.553 1.098 -3.896 1.00 0.00 C ATOM 212 CD LYS A 14 4.580 0.096 -4.426 1.00 0.00 C ATOM 213 CE LYS A 14 4.357 -0.215 -5.906 1.00 0.00 C ATOM 214 NZ LYS A 14 3.047 -0.798 -6.161 1.00 0.00 N ATOM 0 H LYS A 14 1.090 -0.587 -1.267 1.00 0.00 H new ATOM 0 HA LYS A 14 3.731 -1.072 -2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.964 -0.333 -3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.747 1.153 -2.721 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.073 1.604 -4.734 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.061 1.864 -3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.584 0.496 -4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.521 -0.826 -3.848 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.463 0.701 -6.487 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.130 -0.902 -6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.970 -1.053 -7.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.927 -1.650 -5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.307 -0.107 -5.922 1.00 0.00 H new ATOM 228 N ALA A 15 3.230 1.726 -0.453 1.00 0.00 N ATOM 229 CA ALA A 15 3.914 2.751 0.318 1.00 0.00 C ATOM 230 C ALA A 15 4.665 2.125 1.505 1.00 0.00 C ATOM 231 O ALA A 15 5.667 2.649 1.976 1.00 0.00 O ATOM 232 CB ALA A 15 2.894 3.772 0.816 1.00 0.00 C ATOM 0 H ALA A 15 2.216 1.816 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 15 4.644 3.249 -0.320 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.403 4.543 1.395 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.392 4.230 -0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.157 3.273 1.445 1.00 0.00 H new ATOM 238 N PHE A 16 4.115 0.979 1.952 1.00 0.00 N ATOM 239 CA PHE A 16 4.740 0.304 3.075 1.00 0.00 C ATOM 240 C PHE A 16 6.161 -0.103 2.700 1.00 0.00 C ATOM 241 O PHE A 16 7.120 0.143 3.420 1.00 0.00 O ATOM 242 CB PHE A 16 3.917 -0.924 3.460 1.00 0.00 C ATOM 243 CG PHE A 16 4.361 -1.475 4.783 1.00 0.00 C ATOM 244 CD1 PHE A 16 4.572 -0.609 5.883 1.00 0.00 C ATOM 245 CD2 PHE A 16 4.572 -2.866 4.946 1.00 0.00 C ATOM 246 CE1 PHE A 16 4.991 -1.125 7.130 1.00 0.00 C ATOM 247 CE2 PHE A 16 4.991 -3.384 6.193 1.00 0.00 C ATOM 248 CZ PHE A 16 5.199 -2.512 7.285 1.00 0.00 C ATOM 0 H PHE A 16 3.283 0.530 1.568 1.00 0.00 H new ATOM 0 HA PHE A 16 4.782 0.979 3.930 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.861 -0.658 3.509 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.018 -1.690 2.691 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.412 0.453 5.768 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.412 -3.535 4.113 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.152 -0.458 7.964 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.152 -4.445 6.311 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.517 -2.907 8.238 1.00 0.00 H new ATOM 258 N VAL A 17 6.223 -0.742 1.523 1.00 0.00 N ATOM 259 CA VAL A 17 7.516 -1.189 1.041 1.00 0.00 C ATOM 260 C VAL A 17 8.456 0.008 0.893 1.00 0.00 C ATOM 261 O VAL A 17 9.618 -0.030 1.281 1.00 0.00 O ATOM 262 CB VAL A 17 7.337 -1.901 -0.294 1.00 0.00 C ATOM 263 CG1 VAL A 17 8.686 -2.373 -0.835 1.00 0.00 C ATOM 264 CG2 VAL A 17 6.381 -3.084 -0.135 1.00 0.00 C ATOM 0 H VAL A 17 5.428 -0.949 0.919 1.00 0.00 H new ATOM 0 HA VAL A 17 7.956 -1.885 1.756 1.00 0.00 H new ATOM 0 HB VAL A 17 6.909 -1.199 -1.009 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.538 -2.879 -1.789 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.342 -1.514 -0.978 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.142 -3.063 -0.125 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.260 -3.586 -1.095 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.789 -3.786 0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.412 -2.725 0.211 1.00 0.00 H new ATOM 274 N GLY A 18 7.871 1.065 0.307 1.00 0.00 N ATOM 275 CA GLY A 18 8.658 2.275 0.112 1.00 0.00 C ATOM 276 C GLY A 18 9.236 2.810 1.426 1.00 0.00 C ATOM 277 O GLY A 18 10.255 3.487 1.451 1.00 0.00 O ATOM 0 H GLY A 18 6.906 1.103 -0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.472 2.068 -0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.034 3.042 -0.347 1.00 0.00 H new ATOM 281 N GLU A 19 8.518 2.456 2.513 1.00 0.00 N ATOM 282 CA GLU A 19 8.966 2.905 3.819 1.00 0.00 C ATOM 283 C GLU A 19 10.273 2.199 4.176 1.00 0.00 C ATOM 284 O GLU A 19 11.241 2.808 4.616 1.00 0.00 O ATOM 285 CB GLU A 19 7.890 2.597 4.861 1.00 0.00 C ATOM 286 CG GLU A 19 8.257 3.159 6.234 1.00 0.00 C ATOM 287 CD GLU A 19 7.133 2.867 7.229 1.00 0.00 C ATOM 288 OE1 GLU A 19 6.092 3.517 7.146 1.00 0.00 O ATOM 289 OE2 GLU A 19 7.310 1.990 8.074 1.00 0.00 O ATOM 0 H GLU A 19 7.670 1.889 2.504 1.00 0.00 H new ATOM 0 HA GLU A 19 9.139 3.981 3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.938 3.019 4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.752 1.518 4.934 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.189 2.714 6.583 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.424 4.234 6.165 1.00 0.00 H new ATOM 296 N ILE A 20 10.228 0.873 3.952 1.00 0.00 N ATOM 297 CA ILE A 20 11.405 0.077 4.242 1.00 0.00 C ATOM 298 C ILE A 20 12.616 0.709 3.558 1.00 0.00 C ATOM 299 O ILE A 20 13.646 0.966 4.170 1.00 0.00 O ATOM 300 CB ILE A 20 11.183 -1.350 3.735 1.00 0.00 C ATOM 301 CG1 ILE A 20 10.397 -2.168 4.765 1.00 0.00 C ATOM 302 CG2 ILE A 20 12.515 -2.035 3.425 1.00 0.00 C ATOM 303 CD1 ILE A 20 9.062 -1.509 5.112 1.00 0.00 C ATOM 0 H ILE A 20 9.424 0.361 3.588 1.00 0.00 H new ATOM 0 HA ILE A 20 11.585 0.044 5.317 1.00 0.00 H new ATOM 0 HB ILE A 20 10.604 -1.293 2.813 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.217 -3.169 4.374 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.993 -2.282 5.671 1.00 0.00 H new ATOM 0 HG21 ILE A 20 12.329 -3.047 3.067 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.045 -1.470 2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 20 13.122 -2.076 4.329 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.535 -2.119 5.845 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.243 -0.518 5.528 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.455 -1.419 4.211 1.00 0.00 H new ATOM 315 N MET A 21 12.412 0.940 2.249 1.00 0.00 N ATOM 316 CA MET A 21 13.479 1.541 1.469 1.00 0.00 C ATOM 317 C MET A 21 14.088 2.712 2.245 1.00 0.00 C ATOM 318 O MET A 21 15.299 2.889 2.303 1.00 0.00 O ATOM 319 CB MET A 21 12.917 2.015 0.129 1.00 0.00 C ATOM 320 CG MET A 21 13.740 1.494 -1.049 1.00 0.00 C ATOM 321 SD MET A 21 15.282 2.406 -1.219 1.00 0.00 S ATOM 322 CE MET A 21 15.079 2.927 -2.932 1.00 0.00 C ATOM 0 H MET A 21 11.555 0.727 1.738 1.00 0.00 H new ATOM 0 HA MET A 21 14.262 0.806 1.283 1.00 0.00 H new ATOM 0 HB2 MET A 21 11.885 1.678 0.028 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.900 3.105 0.107 1.00 0.00 H new ATOM 0 HG2 MET A 21 13.955 0.435 -0.906 1.00 0.00 H new ATOM 0 HG3 MET A 21 13.160 1.580 -1.968 1.00 0.00 H new ATOM 0 HE1 MET A 21 15.944 3.516 -3.238 1.00 0.00 H new ATOM 0 HE2 MET A 21 14.994 2.049 -3.572 1.00 0.00 H new ATOM 0 HE3 MET A 21 14.177 3.532 -3.024 1.00 0.00 H new ATOM 332 N ASN A 22 13.163 3.491 2.834 1.00 0.00 N ATOM 333 CA ASN A 22 13.607 4.637 3.606 1.00 0.00 C ATOM 334 C ASN A 22 14.309 4.154 4.875 1.00 0.00 C ATOM 335 O ASN A 22 15.526 4.028 4.934 1.00 0.00 O ATOM 336 CB ASN A 22 12.407 5.513 3.960 1.00 0.00 C ATOM 337 CG ASN A 22 12.835 6.622 4.923 1.00 0.00 C ATOM 338 OD1 ASN A 22 13.940 7.145 4.858 1.00 0.00 O ATOM 339 ND2 ASN A 22 11.883 6.936 5.821 1.00 0.00 N ATOM 0 H ASN A 22 12.154 3.350 2.789 1.00 0.00 H new ATOM 0 HA ASN A 22 14.309 5.228 3.018 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.985 5.949 3.055 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.625 4.906 4.416 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.058 7.660 6.517 1.00 0.00 H new ATOM 0 HD22 ASN A 22 10.987 6.450 5.805 1.00 0.00 H new ATOM 346 N SER A 23 13.455 3.896 5.881 1.00 0.00 N ATOM 347 CA SER A 23 13.992 3.428 7.144 1.00 0.00 C ATOM 348 C SER A 23 13.402 2.057 7.472 1.00 0.00 C ATOM 349 O SER A 23 12.563 1.525 6.756 1.00 0.00 O ATOM 350 CB SER A 23 13.658 4.427 8.251 1.00 0.00 C ATOM 351 OG SER A 23 12.427 5.055 7.999 1.00 0.00 O ATOM 0 H SER A 23 12.441 4.001 5.840 1.00 0.00 H new ATOM 0 HA SER A 23 15.076 3.340 7.068 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.620 3.913 9.212 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.446 5.176 8.321 1.00 0.00 H new ATOM 0 HG SER A 23 12.230 5.690 8.719 1.00 0.00 H new HETATM 357 N NH2 A 24 13.902 1.527 8.602 1.00 0.00 N TER 360 NH2 A 24