USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 PHE N :NH3+ -133:sc= 0.0227 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc=-9.88e-05 X(o=-9.9e-05,f=-9.9e-05) USER MOD Single : A 7 SER OG : rot 32:sc= 0.0502 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 83:sc= 0.882 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 50.320 18.689 -16.120 1.00 0.00 N ATOM 2 CA PHE A 1 51.274 18.909 -15.014 1.00 0.00 C ATOM 3 C PHE A 1 51.765 20.374 -15.072 1.00 0.00 C ATOM 4 O PHE A 1 52.388 20.753 -16.069 1.00 0.00 O ATOM 5 CB PHE A 1 52.423 17.868 -15.003 1.00 0.00 C ATOM 6 CG PHE A 1 53.378 17.791 -16.221 1.00 0.00 C ATOM 7 CD1 PHE A 1 54.482 18.631 -16.300 1.00 0.00 C ATOM 8 CD2 PHE A 1 53.135 16.895 -17.255 1.00 0.00 C ATOM 9 CE1 PHE A 1 55.329 18.568 -17.389 1.00 0.00 C ATOM 10 CE2 PHE A 1 53.987 16.836 -18.341 1.00 0.00 C ATOM 11 CZ PHE A 1 55.083 17.671 -18.408 1.00 0.00 C ATOM 0 H1 PHE A 1 49.476 18.201 -15.758 1.00 0.00 H new ATOM 0 H2 PHE A 1 50.043 19.605 -16.527 1.00 0.00 H new ATOM 0 H3 PHE A 1 50.769 18.106 -16.855 1.00 0.00 H new ATOM 0 HA PHE A 1 50.769 18.753 -14.061 1.00 0.00 H new ATOM 0 HB2 PHE A 1 53.032 18.059 -14.119 1.00 0.00 H new ATOM 0 HB3 PHE A 1 51.974 16.883 -14.874 1.00 0.00 H new ATOM 0 HD1 PHE A 1 54.679 19.336 -15.506 1.00 0.00 H new ATOM 0 HD2 PHE A 1 52.276 16.242 -17.209 1.00 0.00 H new ATOM 0 HE1 PHE A 1 56.186 19.223 -17.443 1.00 0.00 H new ATOM 0 HE2 PHE A 1 53.795 16.135 -19.139 1.00 0.00 H new ATOM 0 HZ PHE A 1 55.748 17.623 -19.258 1.00 0.00 H new ATOM 23 N VAL A 2 51.477 21.157 -14.012 1.00 0.00 N ATOM 24 CA VAL A 2 51.874 22.597 -13.902 1.00 0.00 C ATOM 25 C VAL A 2 52.963 22.495 -12.787 1.00 0.00 C ATOM 26 O VAL A 2 52.613 22.335 -11.611 1.00 0.00 O ATOM 27 CB VAL A 2 50.663 23.577 -13.615 1.00 0.00 C ATOM 28 CG1 VAL A 2 51.076 25.062 -13.373 1.00 0.00 C ATOM 29 CG2 VAL A 2 49.551 23.577 -14.711 1.00 0.00 C ATOM 0 H VAL A 2 50.961 20.818 -13.200 1.00 0.00 H new ATOM 0 HA VAL A 2 52.245 23.053 -14.820 1.00 0.00 H new ATOM 0 HB VAL A 2 50.262 23.155 -12.693 1.00 0.00 H new ATOM 0 HG11 VAL A 2 50.185 25.661 -13.185 1.00 0.00 H new ATOM 0 HG12 VAL A 2 51.741 25.119 -12.511 1.00 0.00 H new ATOM 0 HG13 VAL A 2 51.591 25.445 -14.254 1.00 0.00 H new ATOM 0 HG21 VAL A 2 48.764 24.276 -14.430 1.00 0.00 H new ATOM 0 HG22 VAL A 2 49.981 23.879 -15.666 1.00 0.00 H new ATOM 0 HG23 VAL A 2 49.131 22.575 -14.803 1.00 0.00 H new ATOM 39 N ASN A 3 54.249 22.595 -13.187 1.00 0.00 N ATOM 40 CA ASN A 3 55.422 22.518 -12.259 1.00 0.00 C ATOM 41 C ASN A 3 55.654 23.771 -11.351 1.00 0.00 C ATOM 42 O ASN A 3 55.874 23.587 -10.149 1.00 0.00 O ATOM 43 CB ASN A 3 56.667 22.057 -13.073 1.00 0.00 C ATOM 44 CG ASN A 3 57.847 21.535 -12.234 1.00 0.00 C ATOM 45 OD1 ASN A 3 57.908 20.354 -11.895 1.00 0.00 O ATOM 46 ND2 ASN A 3 58.794 22.393 -11.884 1.00 0.00 N ATOM 0 H ASN A 3 54.514 22.732 -14.162 1.00 0.00 H new ATOM 0 HA ASN A 3 55.200 21.767 -11.500 1.00 0.00 H new ATOM 0 HB2 ASN A 3 56.358 21.272 -13.763 1.00 0.00 H new ATOM 0 HB3 ASN A 3 57.015 22.894 -13.678 1.00 0.00 H new ATOM 0 HD21 ASN A 3 59.587 22.077 -11.326 1.00 0.00 H new ATOM 0 HD22 ASN A 3 58.730 23.369 -12.173 1.00 0.00 H new ATOM 53 N GLN A 4 55.612 24.991 -11.925 1.00 0.00 N ATOM 54 CA GLN A 4 55.810 26.279 -11.202 1.00 0.00 C ATOM 55 C GLN A 4 54.442 26.775 -10.664 1.00 0.00 C ATOM 56 O GLN A 4 53.560 27.062 -11.481 1.00 0.00 O ATOM 57 CB GLN A 4 56.577 27.338 -12.053 1.00 0.00 C ATOM 58 CG GLN A 4 56.004 27.897 -13.386 1.00 0.00 C ATOM 59 CD GLN A 4 56.937 28.932 -14.024 1.00 0.00 C ATOM 60 OE1 GLN A 4 56.943 30.098 -13.633 1.00 0.00 O ATOM 61 NE2 GLN A 4 57.738 28.542 -15.005 1.00 0.00 N ATOM 0 H GLN A 4 55.437 25.119 -12.922 1.00 0.00 H new ATOM 0 HA GLN A 4 56.464 26.111 -10.347 1.00 0.00 H new ATOM 0 HB2 GLN A 4 56.754 28.195 -11.403 1.00 0.00 H new ATOM 0 HB3 GLN A 4 57.551 26.908 -12.286 1.00 0.00 H new ATOM 0 HG2 GLN A 4 55.843 27.075 -14.084 1.00 0.00 H new ATOM 0 HG3 GLN A 4 55.031 28.352 -13.200 1.00 0.00 H new ATOM 0 HE21 GLN A 4 57.723 27.572 -15.320 1.00 0.00 H new ATOM 0 HE22 GLN A 4 58.369 29.212 -15.445 1.00 0.00 H new ATOM 70 N HIS A 5 54.295 26.861 -9.324 1.00 0.00 N ATOM 71 CA HIS A 5 53.050 27.318 -8.648 1.00 0.00 C ATOM 72 C HIS A 5 53.474 28.273 -7.506 1.00 0.00 C ATOM 73 O HIS A 5 54.133 27.819 -6.563 1.00 0.00 O ATOM 74 CB HIS A 5 52.153 26.139 -8.172 1.00 0.00 C ATOM 75 CG HIS A 5 52.705 25.143 -7.151 1.00 0.00 C ATOM 76 ND1 HIS A 5 52.495 25.225 -5.785 1.00 0.00 N ATOM 77 CD2 HIS A 5 53.511 24.036 -7.458 1.00 0.00 C ATOM 78 CE1 HIS A 5 53.210 24.132 -5.373 1.00 0.00 C ATOM 79 NE2 HIS A 5 53.853 23.357 -6.302 1.00 0.00 N ATOM 0 H HIS A 5 55.039 26.615 -8.672 1.00 0.00 H new ATOM 0 HA HIS A 5 52.412 27.853 -9.352 1.00 0.00 H new ATOM 0 HB2 HIS A 5 51.243 26.568 -7.752 1.00 0.00 H new ATOM 0 HB3 HIS A 5 51.860 25.573 -9.056 1.00 0.00 H new ATOM 0 HD2 HIS A 5 53.820 23.754 -8.454 1.00 0.00 H new ATOM 0 HE1 HIS A 5 53.267 23.883 -4.324 1.00 0.00 H new ATOM 0 HE2 HIS A 5 54.421 22.519 -6.177 1.00 0.00 H new ATOM 88 N LEU A 6 53.106 29.568 -7.616 1.00 0.00 N ATOM 89 CA LEU A 6 53.431 30.614 -6.605 1.00 0.00 C ATOM 90 C LEU A 6 52.188 31.535 -6.546 1.00 0.00 C ATOM 91 O LEU A 6 51.852 32.181 -7.548 1.00 0.00 O ATOM 92 CB LEU A 6 54.726 31.424 -6.952 1.00 0.00 C ATOM 93 CG LEU A 6 56.130 30.715 -6.841 1.00 0.00 C ATOM 94 CD1 LEU A 6 57.214 31.455 -7.664 1.00 0.00 C ATOM 95 CD2 LEU A 6 56.642 30.504 -5.387 1.00 0.00 C ATOM 0 H LEU A 6 52.573 29.925 -8.409 1.00 0.00 H new ATOM 0 HA LEU A 6 53.648 30.155 -5.641 1.00 0.00 H new ATOM 0 HB2 LEU A 6 54.622 31.787 -7.975 1.00 0.00 H new ATOM 0 HB3 LEU A 6 54.749 32.300 -6.304 1.00 0.00 H new ATOM 0 HG LEU A 6 55.957 29.723 -7.258 1.00 0.00 H new ATOM 0 HD11 LEU A 6 58.167 30.935 -7.561 1.00 0.00 H new ATOM 0 HD12 LEU A 6 56.923 31.475 -8.714 1.00 0.00 H new ATOM 0 HD13 LEU A 6 57.316 32.476 -7.296 1.00 0.00 H new ATOM 0 HD21 LEU A 6 57.613 30.010 -5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 6 56.738 31.470 -4.891 1.00 0.00 H new ATOM 0 HD23 LEU A 6 55.933 29.884 -4.838 1.00 0.00 H new ATOM 107 N SER A 7 51.522 31.564 -5.372 1.00 0.00 N ATOM 108 CA SER A 7 50.306 32.380 -5.130 1.00 0.00 C ATOM 109 C SER A 7 50.672 33.801 -4.643 1.00 0.00 C ATOM 110 O SER A 7 51.510 33.937 -3.742 1.00 0.00 O ATOM 111 CB SER A 7 49.445 31.675 -4.073 1.00 0.00 C ATOM 112 OG SER A 7 50.136 31.546 -2.836 1.00 0.00 O ATOM 0 H SER A 7 51.812 31.020 -4.559 1.00 0.00 H new ATOM 0 HA SER A 7 49.755 32.480 -6.065 1.00 0.00 H new ATOM 0 HB2 SER A 7 48.524 32.237 -3.919 1.00 0.00 H new ATOM 0 HB3 SER A 7 49.159 30.688 -4.435 1.00 0.00 H new ATOM 0 HG SER A 7 50.743 32.306 -2.720 1.00 0.00 H new ATOM 118 N GLY A 8 50.016 34.823 -5.231 1.00 0.00 N ATOM 119 CA GLY A 8 50.240 36.245 -4.888 1.00 0.00 C ATOM 120 C GLY A 8 49.346 36.698 -3.717 1.00 0.00 C ATOM 121 O GLY A 8 48.136 36.445 -3.746 1.00 0.00 O ATOM 0 H GLY A 8 49.314 34.686 -5.959 1.00 0.00 H new ATOM 0 HA2 GLY A 8 51.287 36.395 -4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.038 36.866 -5.761 1.00 0.00 H new ATOM 125 N SER A 9 49.962 37.374 -2.727 1.00 0.00 N ATOM 126 CA SER A 9 49.260 37.892 -1.517 1.00 0.00 C ATOM 127 C SER A 9 48.276 39.082 -1.697 1.00 0.00 C ATOM 128 O SER A 9 47.294 39.094 -0.949 1.00 0.00 O ATOM 129 CB SER A 9 50.308 38.228 -0.447 1.00 0.00 C ATOM 130 OG SER A 9 51.127 39.304 -0.884 1.00 0.00 O ATOM 0 H SER A 9 50.961 37.581 -2.736 1.00 0.00 H new ATOM 0 HA SER A 9 48.596 37.079 -1.224 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.813 38.494 0.487 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.924 37.352 -0.243 1.00 0.00 H new ATOM 0 HG SER A 9 51.791 39.511 -0.193 1.00 0.00 H new ATOM 136 N HIS A 10 48.490 40.046 -2.638 1.00 0.00 N ATOM 137 CA HIS A 10 47.560 41.206 -2.874 1.00 0.00 C ATOM 138 C HIS A 10 46.104 40.777 -3.285 1.00 0.00 C ATOM 139 O HIS A 10 45.163 41.260 -2.644 1.00 0.00 O ATOM 140 CB HIS A 10 48.188 42.247 -3.843 1.00 0.00 C ATOM 141 CG HIS A 10 49.341 43.062 -3.269 1.00 0.00 C ATOM 142 ND1 HIS A 10 50.672 42.693 -3.348 1.00 0.00 N ATOM 143 CD2 HIS A 10 49.207 44.273 -2.572 1.00 0.00 C ATOM 144 CE1 HIS A 10 51.245 43.739 -2.674 1.00 0.00 C ATOM 145 NE2 HIS A 10 50.449 44.736 -2.173 1.00 0.00 N ATOM 0 H HIS A 10 49.304 40.048 -3.253 1.00 0.00 H new ATOM 0 HA HIS A 10 47.433 41.701 -1.911 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.542 41.724 -4.731 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.406 42.934 -4.168 1.00 0.00 H new ATOM 0 HD2 HIS A 10 48.270 44.772 -2.375 1.00 0.00 H new ATOM 0 HE1 HIS A 10 52.316 43.778 -2.538 1.00 0.00 H new ATOM 0 HE2 HIS A 10 50.700 45.578 -1.655 1.00 0.00 H new ATOM 154 N LEU A 11 45.931 39.856 -4.275 1.00 0.00 N ATOM 155 CA LEU A 11 44.608 39.311 -4.718 1.00 0.00 C ATOM 156 C LEU A 11 43.819 38.583 -3.574 1.00 0.00 C ATOM 157 O LEU A 11 42.645 38.915 -3.417 1.00 0.00 O ATOM 158 CB LEU A 11 44.851 38.467 -6.029 1.00 0.00 C ATOM 159 CG LEU A 11 43.684 37.704 -6.759 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.625 38.626 -7.425 1.00 0.00 C ATOM 161 CD2 LEU A 11 44.222 36.696 -7.806 1.00 0.00 C ATOM 0 H LEU A 11 46.715 39.464 -4.797 1.00 0.00 H new ATOM 0 HA LEU A 11 43.925 40.123 -4.966 1.00 0.00 H new ATOM 0 HB2 LEU A 11 45.290 39.144 -6.762 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.610 37.723 -5.787 1.00 0.00 H new ATOM 0 HG LEU A 11 43.174 37.169 -5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.860 38.015 -7.903 1.00 0.00 H new ATOM 0 HD12 LEU A 11 42.163 39.257 -6.666 1.00 0.00 H new ATOM 0 HD13 LEU A 11 43.108 39.254 -8.174 1.00 0.00 H new ATOM 0 HD21 LEU A 11 43.385 36.190 -8.287 1.00 0.00 H new ATOM 0 HD22 LEU A 11 44.805 37.228 -8.557 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.855 35.960 -7.310 1.00 0.00 H new ATOM 173 N VAL A 12 44.441 37.639 -2.831 1.00 0.00 N ATOM 174 CA VAL A 12 43.811 36.897 -1.677 1.00 0.00 C ATOM 175 C VAL A 12 43.650 37.753 -0.391 1.00 0.00 C ATOM 176 O VAL A 12 42.694 37.459 0.340 1.00 0.00 O ATOM 177 CB VAL A 12 44.441 35.468 -1.399 1.00 0.00 C ATOM 178 CG1 VAL A 12 44.023 34.403 -2.452 1.00 0.00 C ATOM 179 CG2 VAL A 12 45.976 35.396 -1.151 1.00 0.00 C ATOM 0 H VAL A 12 45.405 37.356 -3.005 1.00 0.00 H new ATOM 0 HA VAL A 12 42.796 36.695 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 12 43.995 35.232 -0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 12 44.486 33.447 -2.207 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.939 34.293 -2.447 1.00 0.00 H new ATOM 0 HG13 VAL A 12 44.351 34.722 -3.442 1.00 0.00 H new ATOM 0 HG21 VAL A 12 46.268 34.361 -0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 12 46.504 35.779 -2.024 1.00 0.00 H new ATOM 0 HG23 VAL A 12 46.232 35.998 -0.279 1.00 0.00 H new ATOM 189 N GLU A 13 44.524 38.745 -0.069 1.00 0.00 N ATOM 190 CA GLU A 13 44.299 39.633 1.123 1.00 0.00 C ATOM 191 C GLU A 13 43.151 40.677 0.882 1.00 0.00 C ATOM 192 O GLU A 13 42.497 41.075 1.848 1.00 0.00 O ATOM 193 CB GLU A 13 45.508 40.376 1.738 1.00 0.00 C ATOM 194 CG GLU A 13 46.680 39.523 2.266 1.00 0.00 C ATOM 195 CD GLU A 13 47.808 40.390 2.804 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.009 40.575 4.004 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.563 40.931 1.796 1.00 0.00 O ATOM 0 H GLU A 13 45.371 38.953 -0.597 1.00 0.00 H new ATOM 0 HA GLU A 13 44.028 38.883 1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.902 41.057 0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.142 40.989 2.561 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.322 38.861 3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 13 47.059 38.889 1.464 1.00 0.00 H new ATOM 205 N ALA A 14 42.934 41.110 -0.380 1.00 0.00 N ATOM 206 CA ALA A 14 41.853 42.039 -0.810 1.00 0.00 C ATOM 207 C ALA A 14 40.386 41.695 -0.393 1.00 0.00 C ATOM 208 O ALA A 14 39.707 42.580 0.138 1.00 0.00 O ATOM 209 CB ALA A 14 41.936 41.999 -2.360 1.00 0.00 C ATOM 0 H ALA A 14 43.524 40.815 -1.158 1.00 0.00 H new ATOM 0 HA ALA A 14 42.028 42.998 -0.322 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.175 42.655 -2.782 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.923 42.334 -2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.769 40.979 -2.707 1.00 0.00 H new ATOM 215 N LEU A 15 39.939 40.437 -0.631 1.00 0.00 N ATOM 216 CA LEU A 15 38.556 39.965 -0.360 1.00 0.00 C ATOM 217 C LEU A 15 37.979 39.799 1.023 1.00 0.00 C ATOM 218 O LEU A 15 36.761 39.966 1.194 1.00 0.00 O ATOM 219 CB LEU A 15 38.244 38.689 -1.229 1.00 0.00 C ATOM 220 CG LEU A 15 39.100 37.362 -1.225 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.250 37.500 -2.235 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.638 36.857 0.150 1.00 0.00 C ATOM 0 H LEU A 15 40.538 39.710 -1.023 1.00 0.00 H new ATOM 0 HA LEU A 15 38.027 40.877 -0.637 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.228 38.391 -0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.223 39.029 -2.264 1.00 0.00 H new ATOM 0 HG LEU A 15 38.392 36.583 -1.509 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.845 36.586 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.841 37.668 -3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.881 38.343 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.207 35.939 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.283 37.617 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.800 36.661 0.819 1.00 0.00 H new ATOM 234 N TYR A 16 38.833 39.495 1.981 1.00 0.00 N ATOM 235 CA TYR A 16 38.427 39.368 3.397 1.00 0.00 C ATOM 236 C TYR A 16 37.832 40.686 4.036 1.00 0.00 C ATOM 237 O TYR A 16 37.004 40.592 4.947 1.00 0.00 O ATOM 238 CB TYR A 16 39.640 38.703 4.068 1.00 0.00 C ATOM 239 CG TYR A 16 40.933 39.517 4.358 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.954 40.638 5.179 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.134 39.024 3.879 1.00 0.00 C ATOM 242 CE1 TYR A 16 42.144 41.136 5.666 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.326 39.486 4.416 1.00 0.00 C ATOM 244 CZ TYR A 16 43.331 40.530 5.317 1.00 0.00 C ATOM 245 OH TYR A 16 44.517 41.016 5.800 1.00 0.00 O ATOM 0 H TYR A 16 39.826 39.327 1.818 1.00 0.00 H new ATOM 0 HA TYR A 16 37.546 38.744 3.547 1.00 0.00 H new ATOM 0 HB2 TYR A 16 39.297 38.296 5.019 1.00 0.00 H new ATOM 0 HB3 TYR A 16 39.927 37.856 3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.026 41.126 5.439 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.143 38.284 3.092 1.00 0.00 H new ATOM 0 HE1 TYR A 16 42.146 41.997 6.318 1.00 0.00 H new ATOM 0 HE2 TYR A 16 44.258 39.024 4.126 1.00 0.00 H new ATOM 0 HH TYR A 16 45.257 40.472 5.457 1.00 0.00 H new ATOM 255 N LEU A 17 38.270 41.873 3.528 1.00 0.00 N ATOM 256 CA LEU A 17 37.819 43.233 3.949 1.00 0.00 C ATOM 257 C LEU A 17 36.311 43.521 3.602 1.00 0.00 C ATOM 258 O LEU A 17 35.584 43.938 4.509 1.00 0.00 O ATOM 259 CB LEU A 17 38.798 44.333 3.377 1.00 0.00 C ATOM 260 CG LEU A 17 40.258 44.448 3.965 1.00 0.00 C ATOM 261 CD1 LEU A 17 41.274 43.507 3.263 1.00 0.00 C ATOM 262 CD2 LEU A 17 40.813 45.895 3.969 1.00 0.00 C ATOM 0 H LEU A 17 38.971 41.911 2.788 1.00 0.00 H new ATOM 0 HA LEU A 17 37.865 43.273 5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 17 38.889 44.164 2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.315 45.301 3.508 1.00 0.00 H new ATOM 0 HG LEU A 17 40.148 44.127 5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 17 42.259 43.634 3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 17 40.952 42.472 3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 17 41.325 43.753 2.202 1.00 0.00 H new ATOM 0 HD21 LEU A 17 41.820 45.897 4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.843 46.276 2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 17 40.167 46.531 4.575 1.00 0.00 H new ATOM 274 N VAL A 18 35.865 43.295 2.335 1.00 0.00 N ATOM 275 CA VAL A 18 34.451 43.511 1.863 1.00 0.00 C ATOM 276 C VAL A 18 33.584 42.263 2.305 1.00 0.00 C ATOM 277 O VAL A 18 32.624 42.488 3.050 1.00 0.00 O ATOM 278 CB VAL A 18 34.370 43.955 0.333 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.926 44.128 -0.235 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.159 45.256 -0.026 1.00 0.00 C ATOM 0 H VAL A 18 36.479 42.953 1.596 1.00 0.00 H new ATOM 0 HA VAL A 18 34.001 44.377 2.348 1.00 0.00 H new ATOM 0 HB VAL A 18 34.847 43.096 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.980 44.431 -1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.389 43.182 -0.158 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.399 44.892 0.337 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.041 45.472 -1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.771 46.090 0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 18 36.216 45.115 0.200 1.00 0.00 H new ATOM 290 N SER A 19 33.899 41.015 1.857 1.00 0.00 N ATOM 291 CA SER A 19 33.130 39.787 2.219 1.00 0.00 C ATOM 292 C SER A 19 33.173 39.327 3.712 1.00 0.00 C ATOM 293 O SER A 19 32.105 38.939 4.200 1.00 0.00 O ATOM 294 CB SER A 19 33.526 38.648 1.259 1.00 0.00 C ATOM 295 OG SER A 19 33.243 39.001 -0.089 1.00 0.00 O ATOM 0 H SER A 19 34.689 40.831 1.238 1.00 0.00 H new ATOM 0 HA SER A 19 32.082 40.064 2.101 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.588 38.429 1.367 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.985 37.739 1.523 1.00 0.00 H new ATOM 0 HG SER A 19 33.503 38.265 -0.681 1.00 0.00 H new ATOM 301 N GLY A 20 34.339 39.364 4.408 1.00 0.00 N ATOM 302 CA GLY A 20 34.460 38.950 5.824 1.00 0.00 C ATOM 303 C GLY A 20 34.820 37.458 5.938 1.00 0.00 C ATOM 304 O GLY A 20 34.173 36.620 5.299 1.00 0.00 O ATOM 0 H GLY A 20 35.218 39.682 4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.225 39.550 6.317 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.521 39.141 6.343 1.00 0.00 H new ATOM 308 N GLU A 21 35.818 37.152 6.797 1.00 0.00 N ATOM 309 CA GLU A 21 36.341 35.764 7.066 1.00 0.00 C ATOM 310 C GLU A 21 35.378 34.528 7.015 1.00 0.00 C ATOM 311 O GLU A 21 35.790 33.490 6.485 1.00 0.00 O ATOM 312 CB GLU A 21 37.246 35.756 8.338 1.00 0.00 C ATOM 313 CG GLU A 21 36.638 35.987 9.748 1.00 0.00 C ATOM 314 CD GLU A 21 37.701 35.948 10.837 1.00 0.00 C ATOM 315 OE1 GLU A 21 38.124 36.952 11.408 1.00 0.00 O ATOM 316 OE2 GLU A 21 38.122 34.670 11.096 1.00 0.00 O ATOM 0 H GLU A 21 36.302 37.866 7.341 1.00 0.00 H new ATOM 0 HA GLU A 21 36.914 35.573 6.159 1.00 0.00 H new ATOM 0 HB2 GLU A 21 37.755 34.792 8.363 1.00 0.00 H new ATOM 0 HB3 GLU A 21 38.012 36.517 8.191 1.00 0.00 H new ATOM 0 HG2 GLU A 21 36.130 36.951 9.771 1.00 0.00 H new ATOM 0 HG3 GLU A 21 35.885 35.225 9.948 1.00 0.00 H new ATOM 324 N ARG A 22 34.146 34.663 7.554 1.00 0.00 N ATOM 325 CA ARG A 22 33.110 33.578 7.561 1.00 0.00 C ATOM 326 C ARG A 22 32.432 33.340 6.166 1.00 0.00 C ATOM 327 O ARG A 22 32.231 32.163 5.846 1.00 0.00 O ATOM 328 CB ARG A 22 32.042 33.806 8.681 1.00 0.00 C ATOM 329 CG ARG A 22 32.496 33.558 10.146 1.00 0.00 C ATOM 330 CD ARG A 22 31.417 33.851 11.197 1.00 0.00 C ATOM 331 NE ARG A 22 31.944 33.587 12.561 1.00 0.00 N ATOM 332 CZ ARG A 22 31.242 33.649 13.722 1.00 0.00 C ATOM 333 NH1 ARG A 22 29.942 33.957 13.845 1.00 0.00 N ATOM 334 NH2 ARG A 22 31.900 33.380 14.834 1.00 0.00 N ATOM 0 H ARG A 22 33.831 35.524 8.000 1.00 0.00 H new ATOM 0 HA ARG A 22 33.653 32.660 7.788 1.00 0.00 H new ATOM 0 HB2 ARG A 22 31.685 34.833 8.606 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.191 33.157 8.475 1.00 0.00 H new ATOM 0 HG2 ARG A 22 32.812 32.520 10.246 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.368 34.178 10.354 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.095 34.889 11.118 1.00 0.00 H new ATOM 0 HD3 ARG A 22 30.540 33.230 11.012 1.00 0.00 H new ATOM 0 HE ARG A 22 32.930 33.334 12.632 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.388 34.172 13.016 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.507 33.976 14.768 1.00 0.00 H new ATOM 0 HH21 ARG A 22 32.890 33.139 14.795 1.00 0.00 H new ATOM 0 HH22 ARG A 22 31.418 33.413 15.732 1.00 0.00 H new ATOM 348 N GLY A 23 32.077 34.393 5.380 1.00 0.00 N ATOM 349 CA GLY A 23 31.440 34.239 4.054 1.00 0.00 C ATOM 350 C GLY A 23 32.492 34.236 2.941 1.00 0.00 C ATOM 351 O GLY A 23 32.768 35.301 2.379 1.00 0.00 O ATOM 0 H GLY A 23 32.226 35.365 5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.871 33.310 4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.732 35.051 3.889 1.00 0.00 H new ATOM 355 N PHE A 24 33.052 33.044 2.650 1.00 0.00 N ATOM 356 CA PHE A 24 34.087 32.854 1.604 1.00 0.00 C ATOM 357 C PHE A 24 33.349 32.282 0.366 1.00 0.00 C ATOM 358 O PHE A 24 32.814 31.169 0.432 1.00 0.00 O ATOM 359 CB PHE A 24 35.193 31.915 2.153 1.00 0.00 C ATOM 360 CG PHE A 24 36.455 31.806 1.266 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.522 32.683 1.433 1.00 0.00 C ATOM 362 CD2 PHE A 24 36.542 30.820 0.288 1.00 0.00 C ATOM 363 CE1 PHE A 24 38.646 32.576 0.638 1.00 0.00 C ATOM 364 CE2 PHE A 24 37.669 30.719 -0.503 1.00 0.00 C ATOM 365 CZ PHE A 24 38.720 31.595 -0.330 1.00 0.00 C ATOM 0 H PHE A 24 32.801 32.182 3.133 1.00 0.00 H new ATOM 0 HA PHE A 24 34.590 33.778 1.319 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.490 32.267 3.141 1.00 0.00 H new ATOM 0 HB3 PHE A 24 34.771 30.918 2.283 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.471 33.452 2.189 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.723 30.130 0.147 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.469 33.262 0.774 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.728 29.951 -1.260 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.600 31.513 -0.951 1.00 0.00 H new ATOM 375 N PHE A 25 33.319 33.070 -0.732 1.00 0.00 N ATOM 376 CA PHE A 25 32.662 32.693 -2.012 1.00 0.00 C ATOM 377 C PHE A 25 33.632 33.149 -3.134 1.00 0.00 C ATOM 378 O PHE A 25 33.887 34.352 -3.275 1.00 0.00 O ATOM 379 CB PHE A 25 31.261 33.356 -2.126 1.00 0.00 C ATOM 380 CG PHE A 25 30.384 32.828 -3.285 1.00 0.00 C ATOM 381 CD1 PHE A 25 29.540 31.737 -3.101 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.430 33.439 -4.534 1.00 0.00 C ATOM 383 CE1 PHE A 25 28.765 31.269 -4.144 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.652 32.965 -5.572 1.00 0.00 C ATOM 385 CZ PHE A 25 28.822 31.881 -5.378 1.00 0.00 C ATOM 0 H PHE A 25 33.752 33.993 -0.759 1.00 0.00 H new ATOM 0 HA PHE A 25 32.480 31.621 -2.083 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.727 33.206 -1.188 1.00 0.00 H new ATOM 0 HB3 PHE A 25 31.393 34.431 -2.250 1.00 0.00 H new ATOM 0 HD1 PHE A 25 29.491 31.253 -2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.078 34.289 -4.693 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.113 30.422 -3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.694 33.445 -6.539 1.00 0.00 H new ATOM 0 HZ PHE A 25 28.217 31.512 -6.193 1.00 0.00 H new ATOM 395 N TYR A 26 34.165 32.173 -3.901 1.00 0.00 N ATOM 396 CA TYR A 26 35.113 32.411 -5.034 1.00 0.00 C ATOM 397 C TYR A 26 34.608 31.705 -6.335 1.00 0.00 C ATOM 398 O TYR A 26 34.260 32.411 -7.288 1.00 0.00 O ATOM 399 CB TYR A 26 36.582 32.146 -4.565 1.00 0.00 C ATOM 400 CG TYR A 26 37.670 32.597 -5.563 1.00 0.00 C ATOM 401 CD1 TYR A 26 38.189 33.887 -5.516 1.00 0.00 C ATOM 402 CD2 TYR A 26 38.149 31.715 -6.527 1.00 0.00 C ATOM 403 CE1 TYR A 26 39.162 34.282 -6.412 1.00 0.00 C ATOM 404 CE2 TYR A 26 39.123 32.117 -7.420 1.00 0.00 C ATOM 405 CZ TYR A 26 39.629 33.399 -7.363 1.00 0.00 C ATOM 406 OH TYR A 26 40.595 33.794 -8.250 1.00 0.00 O ATOM 0 H TYR A 26 33.953 31.186 -3.757 1.00 0.00 H new ATOM 0 HA TYR A 26 35.137 33.458 -5.336 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.744 32.658 -3.616 1.00 0.00 H new ATOM 0 HB3 TYR A 26 36.702 31.079 -4.376 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.828 34.584 -4.774 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.757 30.710 -6.577 1.00 0.00 H new ATOM 0 HE1 TYR A 26 39.559 35.286 -6.368 1.00 0.00 H new ATOM 0 HE2 TYR A 26 39.489 31.426 -8.165 1.00 0.00 H new ATOM 0 HH TYR A 26 40.811 33.051 -8.851 1.00 0.00 H new ATOM 416 N THR A 27 34.571 30.357 -6.358 1.00 0.00 N ATOM 417 CA THR A 27 34.110 29.537 -7.520 1.00 0.00 C ATOM 418 C THR A 27 32.551 29.299 -7.405 1.00 0.00 C ATOM 419 O THR A 27 32.178 28.889 -6.296 1.00 0.00 O ATOM 420 CB THR A 27 34.830 28.162 -7.655 1.00 0.00 C ATOM 421 OG1 THR A 27 34.760 27.470 -6.416 1.00 0.00 O ATOM 422 CG2 THR A 27 36.297 28.198 -8.124 1.00 0.00 C ATOM 0 H THR A 27 34.863 29.790 -5.562 1.00 0.00 H new ATOM 0 HA THR A 27 34.363 30.105 -8.415 1.00 0.00 H new ATOM 0 HB THR A 27 34.292 27.651 -8.453 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.899 27.008 -6.348 1.00 0.00 H new ATOM 0 HG21 THR A 27 36.687 27.181 -8.178 1.00 0.00 H new ATOM 0 HG22 THR A 27 36.353 28.661 -9.109 1.00 0.00 H new ATOM 0 HG23 THR A 27 36.891 28.777 -7.417 1.00 0.00 H new ATOM 430 N PRO A 28 31.607 29.459 -8.419 1.00 0.00 N ATOM 431 CA PRO A 28 30.144 29.273 -8.194 1.00 0.00 C ATOM 432 C PRO A 28 29.720 27.779 -8.037 1.00 0.00 C ATOM 433 O PRO A 28 30.323 26.897 -8.656 1.00 0.00 O ATOM 434 CB PRO A 28 29.506 29.977 -9.406 1.00 0.00 C ATOM 435 CG PRO A 28 30.533 29.909 -10.534 1.00 0.00 C ATOM 436 CD PRO A 28 31.866 29.964 -9.798 1.00 0.00 C ATOM 0 HA PRO A 28 29.811 29.697 -7.247 1.00 0.00 H new ATOM 0 HB2 PRO A 28 28.577 29.485 -9.696 1.00 0.00 H new ATOM 0 HB3 PRO A 28 29.258 31.011 -9.168 1.00 0.00 H new ATOM 0 HG2 PRO A 28 30.432 28.992 -11.115 1.00 0.00 H new ATOM 0 HG3 PRO A 28 30.423 30.741 -11.229 1.00 0.00 H new ATOM 0 HD2 PRO A 28 32.613 29.351 -10.302 1.00 0.00 H new ATOM 0 HD3 PRO A 28 32.254 30.982 -9.772 1.00 0.00 H new ATOM 444 N LYS A 29 28.660 27.532 -7.224 1.00 0.00 N ATOM 445 CA LYS A 29 28.075 26.174 -6.918 1.00 0.00 C ATOM 446 C LYS A 29 29.010 25.267 -6.044 1.00 0.00 C ATOM 447 O LYS A 29 28.554 24.862 -4.968 1.00 0.00 O ATOM 448 CB LYS A 29 27.433 25.384 -8.119 1.00 0.00 C ATOM 449 CG LYS A 29 26.181 26.008 -8.796 1.00 0.00 C ATOM 450 CD LYS A 29 25.609 25.271 -10.033 1.00 0.00 C ATOM 451 CE LYS A 29 24.656 24.087 -9.761 1.00 0.00 C ATOM 452 NZ LYS A 29 24.184 23.495 -11.023 1.00 0.00 N ATOM 0 H LYS A 29 28.166 28.284 -6.744 1.00 0.00 H new ATOM 0 HA LYS A 29 27.214 26.444 -6.307 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.199 25.252 -8.883 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.163 24.390 -7.763 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.391 26.078 -8.048 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.429 27.027 -9.094 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.079 25.999 -10.647 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.446 24.903 -10.626 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.170 23.330 -9.169 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.804 24.428 -9.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 23.545 22.701 -10.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 23.675 24.215 -11.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.998 23.150 -11.571 1.00 0.00 H new ATOM 466 N ALA A 30 30.260 24.952 -6.479 1.00 0.00 N ATOM 467 CA ALA A 30 31.208 24.105 -5.719 1.00 0.00 C ATOM 468 C ALA A 30 32.108 24.969 -4.836 1.00 0.00 C ATOM 469 O ALA A 30 32.731 25.934 -5.337 1.00 0.00 O ATOM 470 CB ALA A 30 32.042 23.295 -6.711 1.00 0.00 C ATOM 471 OXT ALA A 30 32.195 24.681 -3.623 1.00 0.00 O ATOM 0 H ALA A 30 30.635 25.281 -7.369 1.00 0.00 H new ATOM 0 HA ALA A 30 30.656 23.428 -5.067 1.00 0.00 H new ATOM 0 HB1 ALA A 30 32.746 22.666 -6.166 1.00 0.00 H new ATOM 0 HB2 ALA A 30 31.384 22.667 -7.312 1.00 0.00 H new ATOM 0 HB3 ALA A 30 32.592 23.973 -7.363 1.00 0.00 H new TER 477 ALA A 30