USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 ASN : amide:sc= 0.0705 K(o=0.071,f=-3!) USER MOD Single : A 1 ASN N :NH3+ 169:sc= 0.0925 (180deg=0.0743) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -2.28 X(o=-2.3,f=-2!) USER MOD Single : A 7 GLN : amide:sc= -0.134 X(o=-0.13,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -10.952 -6.720 -1.784 1.00 0.00 N ATOM 2 CA ASN A 1 -9.722 -6.356 -2.510 1.00 0.00 C ATOM 3 C ASN A 1 -8.580 -6.084 -1.521 1.00 0.00 C ATOM 4 O ASN A 1 -8.646 -5.089 -0.801 1.00 0.00 O ATOM 5 CB ASN A 1 -9.961 -5.090 -3.356 1.00 0.00 C ATOM 6 CG ASN A 1 -10.757 -5.394 -4.622 1.00 0.00 C ATOM 7 OD1 ASN A 1 -11.597 -6.290 -4.633 1.00 0.00 O ATOM 8 ND2 ASN A 1 -10.493 -4.643 -5.692 1.00 0.00 N ATOM 0 H1 ASN A 1 -11.757 -6.719 -2.443 1.00 0.00 H new ATOM 0 H2 ASN A 1 -10.844 -7.668 -1.371 1.00 0.00 H new ATOM 0 H3 ASN A 1 -11.125 -6.030 -1.026 1.00 0.00 H new ATOM 0 HA ASN A 1 -9.450 -7.187 -3.160 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.496 -4.350 -2.760 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.002 -4.648 -3.627 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -10.997 -4.803 -6.564 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -9.787 -3.909 -5.638 1.00 0.00 H new ATOM 17 N SER A 2 -7.518 -6.910 -1.499 1.00 0.00 N ATOM 18 CA SER A 2 -6.298 -6.625 -0.746 1.00 0.00 C ATOM 19 C SER A 2 -5.683 -5.269 -1.124 1.00 0.00 C ATOM 20 O SER A 2 -4.920 -4.705 -0.344 1.00 0.00 O ATOM 21 CB SER A 2 -5.290 -7.742 -1.026 1.00 0.00 C ATOM 22 OG SER A 2 -5.861 -8.991 -0.699 1.00 0.00 O ATOM 0 H SER A 2 -7.489 -7.794 -2.007 1.00 0.00 H new ATOM 0 HA SER A 2 -6.550 -6.578 0.313 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.999 -7.728 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.383 -7.582 -0.442 1.00 0.00 H new ATOM 0 HG SER A 2 -5.214 -9.704 -0.881 1.00 0.00 H new ATOM 28 N THR A 3 -6.007 -4.730 -2.302 1.00 0.00 N ATOM 29 CA THR A 3 -5.535 -3.437 -2.739 1.00 0.00 C ATOM 30 C THR A 3 -6.212 -2.306 -1.972 1.00 0.00 C ATOM 31 O THR A 3 -5.559 -1.304 -1.680 1.00 0.00 O ATOM 32 CB THR A 3 -5.795 -3.350 -4.249 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.993 -4.315 -4.900 1.00 0.00 O ATOM 34 CG2 THR A 3 -5.448 -1.971 -4.799 1.00 0.00 C ATOM 0 H THR A 3 -6.612 -5.194 -2.979 1.00 0.00 H new ATOM 0 HA THR A 3 -4.470 -3.327 -2.537 1.00 0.00 H new ATOM 0 HB THR A 3 -6.855 -3.531 -4.428 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.150 -4.273 -5.866 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.645 -1.947 -5.871 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.057 -1.217 -4.301 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.393 -1.762 -4.619 1.00 0.00 H new ATOM 42 N THR A 4 -7.488 -2.471 -1.606 1.00 0.00 N ATOM 43 CA THR A 4 -8.166 -1.503 -0.762 1.00 0.00 C ATOM 44 C THR A 4 -7.521 -1.511 0.623 1.00 0.00 C ATOM 45 O THR A 4 -7.543 -0.490 1.307 1.00 0.00 O ATOM 46 CB THR A 4 -9.663 -1.844 -0.690 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.179 -1.912 -2.004 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.439 -0.771 0.084 1.00 0.00 C ATOM 0 H THR A 4 -8.063 -3.266 -1.884 1.00 0.00 H new ATOM 0 HA THR A 4 -8.071 -0.501 -1.179 1.00 0.00 H new ATOM 0 HB THR A 4 -9.775 -2.798 -0.175 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.134 -2.131 -1.970 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.495 -1.039 0.118 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.049 -0.701 1.099 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.325 0.191 -0.415 1.00 0.00 H new ATOM 56 N PHE A 5 -6.905 -2.636 1.017 1.00 0.00 N ATOM 57 CA PHE A 5 -6.153 -2.675 2.254 1.00 0.00 C ATOM 58 C PHE A 5 -4.838 -1.938 2.108 1.00 0.00 C ATOM 59 O PHE A 5 -4.589 -1.011 2.880 1.00 0.00 O ATOM 60 CB PHE A 5 -5.952 -4.125 2.732 1.00 0.00 C ATOM 61 CG PHE A 5 -4.996 -4.148 3.913 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.391 -3.503 5.101 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.626 -4.400 3.691 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.438 -3.102 6.048 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.673 -3.999 4.640 1.00 0.00 C ATOM 66 CZ PHE A 5 -3.075 -3.355 5.822 1.00 0.00 C ATOM 0 H PHE A 5 -6.919 -3.513 0.497 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.729 -2.161 3.023 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.910 -4.559 3.019 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.556 -4.734 1.919 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.439 -3.315 5.284 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.310 -4.903 2.789 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.752 -2.599 6.951 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.625 -4.187 4.461 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.339 -3.056 6.554 1.00 0.00 H new ATOM 76 N HIS A 6 -3.994 -2.331 1.156 1.00 0.00 N ATOM 77 CA HIS A 6 -2.609 -1.873 1.278 1.00 0.00 C ATOM 78 C HIS A 6 -2.409 -0.428 0.829 1.00 0.00 C ATOM 79 O HIS A 6 -1.358 0.148 1.082 1.00 0.00 O ATOM 80 CB HIS A 6 -1.610 -2.770 0.544 1.00 0.00 C ATOM 81 CG HIS A 6 -1.934 -3.059 -0.895 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.681 -4.305 -1.466 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.271 -2.178 -1.882 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.845 -4.119 -2.778 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.158 -2.848 -3.084 1.00 0.00 N ATOM 0 H HIS A 6 -4.216 -2.918 0.352 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.407 -1.932 2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.627 -2.302 0.590 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.538 -3.717 1.079 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.570 -1.149 -1.748 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.738 -4.903 -3.513 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -2.286 -2.457 -4.017 1.00 0.00 H new ATOM 94 N GLN A 7 -3.448 0.147 0.238 1.00 0.00 N ATOM 95 CA GLN A 7 -3.690 1.553 -0.073 1.00 0.00 C ATOM 96 C GLN A 7 -3.162 2.354 1.114 1.00 0.00 C ATOM 97 O GLN A 7 -2.353 3.255 0.945 1.00 0.00 O ATOM 98 CB GLN A 7 -5.222 1.782 -0.301 1.00 0.00 C ATOM 99 CG GLN A 7 -5.497 2.275 -1.709 1.00 0.00 C ATOM 100 CD GLN A 7 -6.841 2.989 -1.838 1.00 0.00 C ATOM 101 OE1 GLN A 7 -6.917 4.069 -2.418 1.00 0.00 O ATOM 102 NE2 GLN A 7 -7.908 2.392 -1.303 1.00 0.00 N ATOM 0 H GLN A 7 -4.233 -0.426 -0.071 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.186 1.868 -0.986 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.762 0.851 -0.126 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.596 2.508 0.421 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.700 2.954 -2.013 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.474 1.429 -2.396 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.806 1.495 -0.829 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.825 2.833 -1.368 1.00 0.00 H new ATOM 111 N ALA A 8 -3.600 1.925 2.299 1.00 0.00 N ATOM 112 CA ALA A 8 -3.612 2.550 3.593 1.00 0.00 C ATOM 113 C ALA A 8 -2.477 2.176 4.494 1.00 0.00 C ATOM 114 O ALA A 8 -2.745 2.003 5.686 1.00 0.00 O ATOM 115 CB ALA A 8 -4.888 2.062 4.265 1.00 0.00 C ATOM 0 H ALA A 8 -4.011 0.994 2.364 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.536 3.626 3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.965 2.499 5.260 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.750 2.361 3.669 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.863 0.975 4.347 1.00 0.00 H new ATOM 121 N LEU A 9 -1.245 2.013 4.004 1.00 0.00 N ATOM 122 CA LEU A 9 -0.319 1.367 4.930 1.00 0.00 C ATOM 123 C LEU A 9 -0.092 2.283 6.134 1.00 0.00 C ATOM 124 O LEU A 9 0.072 1.819 7.259 1.00 0.00 O ATOM 125 CB LEU A 9 0.975 0.954 4.224 1.00 0.00 C ATOM 126 CG LEU A 9 0.968 -0.503 3.711 1.00 0.00 C ATOM 127 CD1 LEU A 9 1.671 -1.492 4.639 1.00 0.00 C ATOM 128 CD2 LEU A 9 -0.399 -1.141 3.570 1.00 0.00 C ATOM 0 H LEU A 9 -0.895 2.282 3.085 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.752 0.438 5.301 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.149 1.625 3.383 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.810 1.083 4.912 1.00 0.00 H new ATOM 0 HG LEU A 9 1.464 -0.361 2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.623 -2.492 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.714 -1.199 4.760 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.179 -1.491 5.611 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.288 -2.162 3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.895 -1.156 4.540 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.998 -0.565 2.865 1.00 0.00 H new ATOM 140 N LEU A 10 -0.236 3.575 5.857 1.00 0.00 N ATOM 141 CA LEU A 10 -0.466 4.660 6.803 1.00 0.00 C ATOM 142 C LEU A 10 -1.498 5.683 6.289 1.00 0.00 C ATOM 143 O LEU A 10 -1.774 6.657 6.987 1.00 0.00 O ATOM 144 CB LEU A 10 0.865 5.374 7.084 1.00 0.00 C ATOM 145 CG LEU A 10 1.994 4.424 7.510 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.334 5.167 7.466 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.771 3.917 8.942 1.00 0.00 C ATOM 0 H LEU A 10 -0.192 3.915 4.896 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.871 4.222 7.715 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.174 5.914 6.189 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.711 6.116 7.867 1.00 0.00 H new ATOM 0 HG LEU A 10 2.001 3.577 6.824 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.134 4.492 7.769 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.521 5.520 6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.301 6.018 8.146 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.583 3.246 9.221 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.748 4.764 9.628 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.823 3.381 8.995 1.00 0.00 H new ATOM 159 N ASP A 11 -2.053 5.483 5.085 1.00 0.00 N ATOM 160 CA ASP A 11 -2.875 6.450 4.333 1.00 0.00 C ATOM 161 C ASP A 11 -3.056 5.930 2.886 1.00 0.00 C ATOM 162 O ASP A 11 -2.112 5.328 2.408 1.00 0.00 O ATOM 163 CB ASP A 11 -2.187 7.817 4.265 1.00 0.00 C ATOM 164 CG ASP A 11 -3.120 8.978 4.602 1.00 0.00 C ATOM 165 OD1 ASP A 11 -3.419 9.786 3.726 1.00 0.00 O ATOM 166 OD2 ASP A 11 -3.559 9.039 5.890 1.00 0.00 O ATOM 0 H ASP A 11 -1.937 4.603 4.583 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.834 6.557 4.839 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.343 7.826 4.954 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.783 7.963 3.263 1.00 0.00 H new ATOM 172 N PRO A 12 -4.194 6.131 2.189 1.00 0.00 N ATOM 173 CA PRO A 12 -4.586 5.540 0.883 1.00 0.00 C ATOM 174 C PRO A 12 -3.637 5.551 -0.286 1.00 0.00 C ATOM 175 O PRO A 12 -4.022 4.957 -1.281 1.00 0.00 O ATOM 176 CB PRO A 12 -5.854 6.289 0.476 1.00 0.00 C ATOM 177 CG PRO A 12 -6.475 6.720 1.787 1.00 0.00 C ATOM 178 CD PRO A 12 -5.323 6.838 2.770 1.00 0.00 C ATOM 0 HA PRO A 12 -4.663 4.470 1.079 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.623 7.147 -0.155 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.529 5.648 -0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.996 7.671 1.679 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.209 5.991 2.130 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.073 7.884 2.947 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.593 6.407 3.734 1.00 0.00 H new ATOM 186 N ARG A 13 -2.459 6.156 -0.257 1.00 0.00 N ATOM 187 CA ARG A 13 -1.491 5.634 -1.227 1.00 0.00 C ATOM 188 C ARG A 13 -0.071 5.718 -0.679 1.00 0.00 C ATOM 189 O ARG A 13 0.897 5.974 -1.394 1.00 0.00 O ATOM 190 CB ARG A 13 -1.578 6.336 -2.587 1.00 0.00 C ATOM 191 CG ARG A 13 -2.966 6.726 -3.125 1.00 0.00 C ATOM 192 CD ARG A 13 -2.864 7.650 -4.346 1.00 0.00 C ATOM 193 NE ARG A 13 -2.379 8.986 -3.988 1.00 0.00 N ATOM 194 CZ ARG A 13 -1.144 9.454 -4.236 1.00 0.00 C ATOM 195 NH1 ARG A 13 -0.153 8.657 -4.663 1.00 0.00 N ATOM 196 NH2 ARG A 13 -0.905 10.752 -4.057 1.00 0.00 N ATOM 0 H ARG A 13 -2.164 6.922 0.349 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.750 4.587 -1.388 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.977 7.244 -2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.107 5.688 -3.325 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.517 5.825 -3.396 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.534 7.223 -2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.192 7.206 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.843 7.735 -4.819 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.031 9.610 -3.513 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.326 7.662 -4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.773 9.046 -4.842 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.652 11.369 -3.738 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.025 11.129 -4.239 1.00 0.00 H new ATOM 210 N VAL A 14 0.025 5.375 0.599 1.00 0.00 N ATOM 211 CA VAL A 14 1.247 5.025 1.292 1.00 0.00 C ATOM 212 C VAL A 14 1.720 3.668 0.785 1.00 0.00 C ATOM 213 O VAL A 14 2.911 3.397 0.809 1.00 0.00 O ATOM 214 CB VAL A 14 0.955 5.013 2.794 1.00 0.00 C ATOM 215 CG1 VAL A 14 2.158 4.453 3.544 1.00 0.00 C ATOM 216 CG2 VAL A 14 0.651 6.430 3.257 1.00 0.00 C ATOM 0 H VAL A 14 -0.793 5.333 1.207 1.00 0.00 H new ATOM 0 HA VAL A 14 2.043 5.746 1.105 1.00 0.00 H new ATOM 0 HB VAL A 14 0.092 4.380 2.999 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.948 4.445 4.614 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.357 3.436 3.206 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.030 5.077 3.350 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.442 6.426 4.327 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.510 7.070 3.057 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.218 6.810 2.719 1.00 0.00 H new ATOM 226 N ARG A 15 0.787 2.852 0.283 1.00 0.00 N ATOM 227 CA ARG A 15 1.002 1.606 -0.447 1.00 0.00 C ATOM 228 C ARG A 15 2.312 1.648 -1.262 1.00 0.00 C ATOM 229 O ARG A 15 3.091 0.700 -1.204 1.00 0.00 O ATOM 230 CB ARG A 15 -0.223 1.341 -1.347 1.00 0.00 C ATOM 231 CG ARG A 15 -0.497 2.406 -2.382 1.00 0.00 C ATOM 232 CD ARG A 15 0.031 1.923 -3.726 1.00 0.00 C ATOM 233 NE ARG A 15 -0.911 0.970 -4.332 1.00 0.00 N ATOM 234 CZ ARG A 15 -0.667 0.204 -5.408 1.00 0.00 C ATOM 235 NH1 ARG A 15 0.518 0.254 -6.033 1.00 0.00 N ATOM 236 NH2 ARG A 15 -1.623 -0.619 -5.859 1.00 0.00 N ATOM 0 H ARG A 15 -0.206 3.063 0.385 1.00 0.00 H new ATOM 0 HA ARG A 15 1.109 0.785 0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.081 0.388 -1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.104 1.236 -0.714 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.567 2.606 -2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.014 3.341 -2.100 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.179 2.772 -4.393 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.003 1.449 -3.593 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.830 0.883 -3.897 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.248 0.879 -5.692 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.689 -0.333 -6.849 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.526 -0.660 -5.386 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.448 -1.205 -6.675 1.00 0.00 H new ATOM 250 N GLY A 16 2.583 2.746 -1.984 1.00 0.00 N ATOM 251 CA GLY A 16 3.750 2.920 -2.832 1.00 0.00 C ATOM 252 C GLY A 16 5.069 2.724 -2.076 1.00 0.00 C ATOM 253 O GLY A 16 6.003 2.136 -2.616 1.00 0.00 O ATOM 0 H GLY A 16 1.968 3.560 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.702 2.211 -3.659 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.731 3.919 -3.267 1.00 0.00 H new ATOM 257 N LEU A 17 5.148 3.206 -0.828 1.00 0.00 N ATOM 258 CA LEU A 17 6.321 3.202 0.013 1.00 0.00 C ATOM 259 C LEU A 17 6.501 1.855 0.695 1.00 0.00 C ATOM 260 O LEU A 17 7.288 1.770 1.638 1.00 0.00 O ATOM 261 CB LEU A 17 6.153 4.238 1.126 1.00 0.00 C ATOM 262 CG LEU A 17 6.398 5.678 0.701 1.00 0.00 C ATOM 263 CD1 LEU A 17 5.180 6.128 -0.077 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.590 6.569 1.932 1.00 0.00 C ATOM 0 H LEU A 17 4.343 3.629 -0.366 1.00 0.00 H new ATOM 0 HA LEU A 17 7.180 3.422 -0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.142 4.159 1.526 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.838 3.992 1.938 1.00 0.00 H new ATOM 0 HG LEU A 17 7.299 5.750 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.316 7.160 -0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.049 5.488 -0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.297 6.061 0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.764 7.597 1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.695 6.529 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.447 6.217 2.506 1.00 0.00 H new ATOM 276 N TYR A 18 5.771 0.819 0.264 1.00 0.00 N ATOM 277 CA TYR A 18 5.534 -0.245 1.231 1.00 0.00 C ATOM 278 C TYR A 18 5.554 -1.631 0.629 1.00 0.00 C ATOM 279 O TYR A 18 5.139 -2.586 1.284 1.00 0.00 O ATOM 280 CB TYR A 18 4.169 0.066 1.868 1.00 0.00 C ATOM 281 CG TYR A 18 4.341 0.476 3.299 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.043 -0.336 4.200 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.339 1.863 3.493 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.672 0.248 5.308 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.926 2.452 4.610 1.00 0.00 C ATOM 286 CZ TYR A 18 5.602 1.637 5.533 1.00 0.00 C ATOM 287 OH TYR A 18 6.209 2.190 6.622 1.00 0.00 O ATOM 0 H TYR A 18 5.367 0.700 -0.665 1.00 0.00 H new ATOM 0 HA TYR A 18 6.340 -0.262 1.965 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.674 0.862 1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.525 -0.811 1.809 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.099 -1.403 4.042 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.868 2.495 2.754 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.218 -0.376 6.000 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.862 3.519 4.764 1.00 0.00 H new ATOM 0 HH TYR A 18 6.062 3.159 6.622 1.00 0.00 H new ATOM 297 N PHE A 19 6.125 -1.750 -0.565 1.00 0.00 N ATOM 298 CA PHE A 19 6.405 -3.031 -1.157 1.00 0.00 C ATOM 299 C PHE A 19 7.851 -3.083 -1.668 1.00 0.00 C ATOM 300 O PHE A 19 8.083 -3.128 -2.876 1.00 0.00 O ATOM 301 CB PHE A 19 5.371 -3.282 -2.263 1.00 0.00 C ATOM 302 CG PHE A 19 3.968 -2.732 -2.021 1.00 0.00 C ATOM 303 CD1 PHE A 19 3.145 -3.270 -1.008 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.436 -1.753 -2.884 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.781 -2.953 -0.968 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.061 -1.486 -2.885 1.00 0.00 C ATOM 307 CZ PHE A 19 1.239 -2.080 -1.920 1.00 0.00 C ATOM 0 H PHE A 19 6.402 -0.955 -1.141 1.00 0.00 H new ATOM 0 HA PHE A 19 6.320 -3.828 -0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.751 -2.852 -3.189 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.293 -4.358 -2.420 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.568 -3.927 -0.262 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.091 -1.207 -3.547 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.148 -3.381 -0.204 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.637 -0.825 -3.627 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.181 -1.864 -1.909 1.00 0.00 H new ATOM 317 N PRO A 20 8.831 -3.131 -0.747 1.00 0.00 N ATOM 318 CA PRO A 20 10.223 -3.450 -1.043 1.00 0.00 C ATOM 319 C PRO A 20 10.356 -4.709 -1.906 1.00 0.00 C ATOM 320 O PRO A 20 9.612 -5.672 -1.717 1.00 0.00 O ATOM 321 CB PRO A 20 10.902 -3.653 0.315 1.00 0.00 C ATOM 322 CG PRO A 20 10.071 -2.793 1.262 1.00 0.00 C ATOM 323 CD PRO A 20 8.664 -2.849 0.672 1.00 0.00 C ATOM 0 HA PRO A 20 10.686 -2.647 -1.617 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.895 -4.701 0.614 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.944 -3.334 0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.093 -3.184 2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.446 -1.770 1.305 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.069 -3.624 1.156 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.141 -1.905 0.823 1.00 0.00 H new ATOM 331 N ALA A 21 11.321 -4.711 -2.833 1.00 0.00 N ATOM 332 CA ALA A 21 11.589 -5.837 -3.719 1.00 0.00 C ATOM 333 C ALA A 21 12.497 -6.844 -3.009 1.00 0.00 C ATOM 334 O ALA A 21 13.610 -7.122 -3.452 1.00 0.00 O ATOM 335 CB ALA A 21 12.237 -5.310 -5.000 1.00 0.00 C ATOM 0 H ALA A 21 11.943 -3.917 -2.987 1.00 0.00 H new ATOM 0 HA ALA A 21 10.662 -6.348 -3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.443 -6.143 -5.673 1.00 0.00 H new ATOM 0 HB2 ALA A 21 11.560 -4.608 -5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 21 13.170 -4.803 -4.754 1.00 0.00 H new ATOM 341 N GLY A 22 12.000 -7.383 -1.892 1.00 0.00 N ATOM 342 CA GLY A 22 12.720 -8.359 -1.078 1.00 0.00 C ATOM 343 C GLY A 22 12.745 -9.705 -1.799 1.00 0.00 C ATOM 344 O GLY A 22 13.816 -10.230 -2.100 1.00 0.00 O ATOM 0 H GLY A 22 11.077 -7.150 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.738 -8.014 -0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.238 -8.464 -0.106 1.00 0.00 H new ATOM 348 N GLY A 23 11.559 -10.258 -2.069 1.00 0.00 N ATOM 349 CA GLY A 23 11.388 -11.535 -2.740 1.00 0.00 C ATOM 350 C GLY A 23 9.903 -11.881 -2.840 1.00 0.00 C ATOM 351 O GLY A 23 9.616 -13.041 -3.204 1.00 0.00 O ATOM 352 OXT GLY A 23 9.080 -10.983 -2.551 1.00 0.00 O ATOM 0 H GLY A 23 10.675 -9.814 -1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.827 -11.493 -3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 23 11.915 -12.316 -2.192 1.00 0.00 H new TER 356 GLY A 23