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+ 148:sc= 0.0437 (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= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 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 28:sc= 0.364 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 64.698 36.485 -14.296 1.00 0.00 N ATOM 2 CA PHE A 1 63.729 35.503 -13.761 1.00 0.00 C ATOM 3 C PHE A 1 62.323 35.931 -14.246 1.00 0.00 C ATOM 4 O PHE A 1 61.896 37.061 -13.978 1.00 0.00 O ATOM 5 CB PHE A 1 63.780 35.426 -12.214 1.00 0.00 C ATOM 6 CG PHE A 1 65.046 34.762 -11.625 1.00 0.00 C ATOM 7 CD1 PHE A 1 65.094 33.390 -11.401 1.00 0.00 C ATOM 8 CD2 PHE A 1 66.158 35.535 -11.305 1.00 0.00 C ATOM 9 CE1 PHE A 1 66.227 32.808 -10.868 1.00 0.00 C ATOM 10 CE2 PHE A 1 67.287 34.946 -10.772 1.00 0.00 C ATOM 11 CZ PHE A 1 67.323 33.584 -10.553 1.00 0.00 C ATOM 0 H1 PHE A 1 65.488 36.593 -13.628 1.00 0.00 H new ATOM 0 H2 PHE A 1 65.062 36.151 -15.211 1.00 0.00 H new ATOM 0 H3 PHE A 1 64.226 37.403 -14.425 1.00 0.00 H new ATOM 0 HA PHE A 1 63.976 34.505 -14.123 1.00 0.00 H new ATOM 0 HB2 PHE A 1 63.701 36.437 -11.814 1.00 0.00 H new ATOM 0 HB3 PHE A 1 62.906 34.876 -11.865 1.00 0.00 H new ATOM 0 HD1 PHE A 1 64.240 32.776 -11.646 1.00 0.00 H new ATOM 0 HD2 PHE A 1 66.138 36.601 -11.475 1.00 0.00 H new ATOM 0 HE1 PHE A 1 66.255 31.742 -10.697 1.00 0.00 H new ATOM 0 HE2 PHE A 1 68.145 35.553 -10.525 1.00 0.00 H new ATOM 0 HZ PHE A 1 68.208 33.126 -10.136 1.00 0.00 H new ATOM 23 N VAL A 2 61.623 35.010 -14.945 1.00 0.00 N ATOM 24 CA VAL A 2 60.249 35.232 -15.495 1.00 0.00 C ATOM 25 C VAL A 2 59.474 33.910 -15.180 1.00 0.00 C ATOM 26 O VAL A 2 59.567 32.960 -15.966 1.00 0.00 O ATOM 27 CB VAL A 2 60.265 35.742 -17.001 1.00 0.00 C ATOM 28 CG1 VAL A 2 60.827 34.790 -18.102 1.00 0.00 C ATOM 29 CG2 VAL A 2 58.903 36.324 -17.475 1.00 0.00 C ATOM 0 H VAL A 2 61.991 34.081 -15.150 1.00 0.00 H new ATOM 0 HA VAL A 2 59.716 36.061 -15.029 1.00 0.00 H new ATOM 0 HB VAL A 2 61.011 36.532 -16.911 1.00 0.00 H new ATOM 0 HG11 VAL A 2 60.769 35.282 -19.073 1.00 0.00 H new ATOM 0 HG12 VAL A 2 61.866 34.549 -17.879 1.00 0.00 H new ATOM 0 HG13 VAL A 2 60.239 33.873 -18.125 1.00 0.00 H new ATOM 0 HG21 VAL A 2 58.988 36.652 -18.511 1.00 0.00 H new ATOM 0 HG22 VAL A 2 58.133 35.556 -17.400 1.00 0.00 H new ATOM 0 HG23 VAL A 2 58.632 37.173 -16.847 1.00 0.00 H new ATOM 39 N ASN A 3 58.747 33.883 -14.042 1.00 0.00 N ATOM 40 CA ASN A 3 57.955 32.705 -13.592 1.00 0.00 C ATOM 41 C ASN A 3 56.493 32.917 -14.061 1.00 0.00 C ATOM 42 O ASN A 3 55.884 33.944 -13.737 1.00 0.00 O ATOM 43 CB ASN A 3 58.018 32.557 -12.052 1.00 0.00 C ATOM 44 CG ASN A 3 59.364 32.063 -11.488 1.00 0.00 C ATOM 45 OD1 ASN A 3 59.602 30.860 -11.383 1.00 0.00 O ATOM 46 ND2 ASN A 3 60.260 32.967 -11.122 1.00 0.00 N ATOM 0 H ASN A 3 58.689 34.677 -13.404 1.00 0.00 H new ATOM 0 HA ASN A 3 58.363 31.790 -14.021 1.00 0.00 H new ATOM 0 HB2 ASN A 3 57.788 33.523 -11.602 1.00 0.00 H new ATOM 0 HB3 ASN A 3 57.237 31.865 -11.739 1.00 0.00 H new ATOM 0 HD21 ASN A 3 61.161 32.670 -10.748 1.00 0.00 H new ATOM 0 HD22 ASN A 3 60.049 33.961 -11.215 1.00 0.00 H new ATOM 53 N GLN A 4 55.963 31.930 -14.811 1.00 0.00 N ATOM 54 CA GLN A 4 54.575 31.953 -15.362 1.00 0.00 C ATOM 55 C GLN A 4 53.609 31.263 -14.357 1.00 0.00 C ATOM 56 O GLN A 4 53.945 30.231 -13.764 1.00 0.00 O ATOM 57 CB GLN A 4 54.506 31.237 -16.751 1.00 0.00 C ATOM 58 CG GLN A 4 55.117 31.947 -17.989 1.00 0.00 C ATOM 59 CD GLN A 4 54.294 33.126 -18.538 1.00 0.00 C ATOM 60 OE1 GLN A 4 54.455 34.264 -18.099 1.00 0.00 O ATOM 61 NE2 GLN A 4 53.407 32.889 -19.495 1.00 0.00 N ATOM 0 H GLN A 4 56.481 31.087 -15.058 1.00 0.00 H new ATOM 0 HA GLN A 4 54.276 32.991 -15.506 1.00 0.00 H new ATOM 0 HB2 GLN A 4 54.998 30.270 -16.649 1.00 0.00 H new ATOM 0 HB3 GLN A 4 53.456 31.039 -16.969 1.00 0.00 H new ATOM 0 HG2 GLN A 4 56.111 32.309 -17.727 1.00 0.00 H new ATOM 0 HG3 GLN A 4 55.245 31.212 -18.784 1.00 0.00 H new ATOM 0 HE21 GLN A 4 53.282 31.941 -19.851 1.00 0.00 H new ATOM 0 HE22 GLN A 4 52.850 33.654 -19.875 1.00 0.00 H new ATOM 70 N HIS A 5 52.377 31.831 -14.206 1.00 0.00 N ATOM 71 CA HIS A 5 51.264 31.354 -13.315 1.00 0.00 C ATOM 72 C HIS A 5 51.652 31.375 -11.798 1.00 0.00 C ATOM 73 O HIS A 5 52.283 30.431 -11.305 1.00 0.00 O ATOM 74 CB HIS A 5 50.623 30.006 -13.782 1.00 0.00 C ATOM 75 CG HIS A 5 49.255 29.683 -13.202 1.00 0.00 C ATOM 76 ND1 HIS A 5 48.053 30.093 -13.752 1.00 0.00 N ATOM 77 CD2 HIS A 5 49.031 28.916 -12.048 1.00 0.00 C ATOM 78 CE1 HIS A 5 47.183 29.521 -12.862 1.00 0.00 C ATOM 79 NE2 HIS A 5 47.674 28.798 -11.806 1.00 0.00 N ATOM 0 H HIS A 5 52.116 32.671 -14.723 1.00 0.00 H new ATOM 0 HA HIS A 5 50.465 32.088 -13.422 1.00 0.00 H new ATOM 0 HB2 HIS A 5 50.540 30.023 -14.869 1.00 0.00 H new ATOM 0 HB3 HIS A 5 51.305 29.195 -13.527 1.00 0.00 H new ATOM 0 HD2 HIS A 5 49.807 28.480 -11.436 1.00 0.00 H new ATOM 0 HE1 HIS A 5 46.117 29.639 -12.991 1.00 0.00 H new ATOM 0 HE2 HIS A 5 47.181 28.312 -11.057 1.00 0.00 H new ATOM 88 N LEU A 6 51.287 32.480 -11.109 1.00 0.00 N ATOM 89 CA LEU A 6 51.535 32.691 -9.654 1.00 0.00 C ATOM 90 C LEU A 6 50.426 33.658 -9.169 1.00 0.00 C ATOM 91 O LEU A 6 50.329 34.784 -9.677 1.00 0.00 O ATOM 92 CB LEU A 6 52.945 33.283 -9.308 1.00 0.00 C ATOM 93 CG LEU A 6 54.216 32.370 -9.472 1.00 0.00 C ATOM 94 CD1 LEU A 6 55.510 33.220 -9.531 1.00 0.00 C ATOM 95 CD2 LEU A 6 54.377 31.271 -8.380 1.00 0.00 C ATOM 0 H LEU A 6 50.805 33.264 -11.549 1.00 0.00 H new ATOM 0 HA LEU A 6 51.516 31.722 -9.156 1.00 0.00 H new ATOM 0 HB2 LEU A 6 53.092 34.167 -9.929 1.00 0.00 H new ATOM 0 HB3 LEU A 6 52.915 33.622 -8.273 1.00 0.00 H new ATOM 0 HG LEU A 6 54.055 31.849 -10.416 1.00 0.00 H new ATOM 0 HD11 LEU A 6 56.372 32.563 -9.645 1.00 0.00 H new ATOM 0 HD12 LEU A 6 55.459 33.902 -10.380 1.00 0.00 H new ATOM 0 HD13 LEU A 6 55.610 33.794 -8.610 1.00 0.00 H new ATOM 0 HD21 LEU A 6 55.280 30.693 -8.576 1.00 0.00 H new ATOM 0 HD22 LEU A 6 54.453 31.741 -7.399 1.00 0.00 H new ATOM 0 HD23 LEU A 6 53.511 30.609 -8.399 1.00 0.00 H new ATOM 107 N SER A 7 49.612 33.203 -8.192 1.00 0.00 N ATOM 108 CA SER A 7 48.501 34.004 -7.601 1.00 0.00 C ATOM 109 C SER A 7 48.981 35.021 -6.514 1.00 0.00 C ATOM 110 O SER A 7 48.698 36.209 -6.704 1.00 0.00 O ATOM 111 CB SER A 7 47.372 33.054 -7.151 1.00 0.00 C ATOM 112 OG SER A 7 46.847 32.342 -8.264 1.00 0.00 O ATOM 0 H SER A 7 49.701 32.271 -7.786 1.00 0.00 H new ATOM 0 HA SER A 7 48.085 34.657 -8.368 1.00 0.00 H new ATOM 0 HB2 SER A 7 47.753 32.352 -6.410 1.00 0.00 H new ATOM 0 HB3 SER A 7 46.578 33.625 -6.670 1.00 0.00 H new ATOM 0 HG SER A 7 46.133 31.743 -7.962 1.00 0.00 H new ATOM 118 N GLY A 8 49.678 34.593 -5.425 1.00 0.00 N ATOM 119 CA GLY A 8 50.182 35.497 -4.365 1.00 0.00 C ATOM 120 C GLY A 8 49.132 35.985 -3.349 1.00 0.00 C ATOM 121 O GLY A 8 47.936 35.686 -3.457 1.00 0.00 O ATOM 0 H GLY A 8 49.903 33.612 -5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.975 34.983 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.633 36.368 -4.840 1.00 0.00 H new ATOM 125 N SER A 9 49.650 36.749 -2.374 1.00 0.00 N ATOM 126 CA SER A 9 48.843 37.351 -1.275 1.00 0.00 C ATOM 127 C SER A 9 48.012 38.617 -1.623 1.00 0.00 C ATOM 128 O SER A 9 46.970 38.773 -0.980 1.00 0.00 O ATOM 129 CB SER A 9 49.776 37.646 -0.089 1.00 0.00 C ATOM 130 OG SER A 9 50.374 36.448 0.391 1.00 0.00 O ATOM 0 H SER A 9 50.643 36.974 -2.316 1.00 0.00 H new ATOM 0 HA SER A 9 48.084 36.605 -1.040 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.552 38.348 -0.396 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.213 38.124 0.713 1.00 0.00 H new ATOM 0 HG SER A 9 50.965 36.657 1.144 1.00 0.00 H new ATOM 136 N HIS A 10 48.412 39.499 -2.582 1.00 0.00 N ATOM 137 CA HIS A 10 47.652 40.740 -2.961 1.00 0.00 C ATOM 138 C HIS A 10 46.124 40.562 -3.273 1.00 0.00 C ATOM 139 O HIS A 10 45.316 41.246 -2.628 1.00 0.00 O ATOM 140 CB HIS A 10 48.433 41.561 -4.024 1.00 0.00 C ATOM 141 CG HIS A 10 48.557 40.967 -5.424 1.00 0.00 C ATOM 142 ND1 HIS A 10 49.597 40.155 -5.839 1.00 0.00 N ATOM 143 CD2 HIS A 10 47.639 41.163 -6.467 1.00 0.00 C ATOM 144 CE1 HIS A 10 49.210 39.924 -7.133 1.00 0.00 C ATOM 145 NE2 HIS A 10 48.051 40.484 -7.601 1.00 0.00 N ATOM 0 H HIS A 10 49.271 39.375 -3.118 1.00 0.00 H new ATOM 0 HA HIS A 10 47.602 41.334 -2.048 1.00 0.00 H new ATOM 0 HB2 HIS A 10 47.954 42.536 -4.114 1.00 0.00 H new ATOM 0 HB3 HIS A 10 49.439 41.734 -3.642 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.740 41.758 -6.395 1.00 0.00 H new ATOM 0 HE1 HIS A 10 49.815 39.305 -7.779 1.00 0.00 H new ATOM 0 HE2 HIS A 10 47.616 40.419 -8.521 1.00 0.00 H new ATOM 154 N LEU A 11 45.742 39.613 -4.177 1.00 0.00 N ATOM 155 CA LEU A 11 44.323 39.312 -4.534 1.00 0.00 C ATOM 156 C LEU A 11 43.591 38.695 -3.291 1.00 0.00 C ATOM 157 O LEU A 11 42.880 39.467 -2.653 1.00 0.00 O ATOM 158 CB LEU A 11 44.319 38.517 -5.897 1.00 0.00 C ATOM 159 CG LEU A 11 42.977 37.973 -6.508 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.023 39.072 -7.053 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.238 36.923 -7.618 1.00 0.00 C ATOM 0 H LEU A 11 46.413 39.033 -4.680 1.00 0.00 H new ATOM 0 HA LEU A 11 43.715 40.192 -4.746 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.773 39.165 -6.647 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.983 37.662 -5.771 1.00 0.00 H new ATOM 0 HG LEU A 11 42.469 37.505 -5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.123 38.606 -7.455 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.750 39.750 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.526 39.631 -7.842 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.287 36.570 -8.016 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.820 37.378 -8.419 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.791 36.082 -7.200 1.00 0.00 H new ATOM 173 N VAL A 12 43.873 37.434 -2.873 1.00 0.00 N ATOM 174 CA VAL A 12 43.272 36.743 -1.659 1.00 0.00 C ATOM 175 C VAL A 12 43.269 37.549 -0.326 1.00 0.00 C ATOM 176 O VAL A 12 42.441 37.221 0.529 1.00 0.00 O ATOM 177 CB VAL A 12 43.759 35.246 -1.455 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.156 34.257 -2.491 1.00 0.00 C ATOM 179 CG2 VAL A 12 45.291 35.009 -1.321 1.00 0.00 C ATOM 0 H VAL A 12 44.537 36.840 -3.369 1.00 0.00 H new ATOM 0 HA VAL A 12 42.219 36.700 -1.939 1.00 0.00 H new ATOM 0 HB VAL A 12 43.355 35.031 -0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.530 33.252 -2.295 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.069 34.262 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 12 43.446 34.562 -3.497 1.00 0.00 H new ATOM 0 HG21 VAL A 12 45.484 33.945 -1.187 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.793 35.358 -2.223 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.670 35.558 -0.459 1.00 0.00 H new ATOM 189 N GLU A 13 44.207 38.502 -0.098 1.00 0.00 N ATOM 190 CA GLU A 13 44.177 39.391 1.102 1.00 0.00 C ATOM 191 C GLU A 13 43.056 40.463 0.842 1.00 0.00 C ATOM 192 O GLU A 13 42.033 40.293 1.491 1.00 0.00 O ATOM 193 CB GLU A 13 45.540 40.008 1.525 1.00 0.00 C ATOM 194 CG GLU A 13 46.595 39.050 2.116 1.00 0.00 C ATOM 195 CD GLU A 13 47.879 39.784 2.481 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.595 40.348 1.655 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.135 39.736 3.827 1.00 0.00 O ATOM 0 H GLU A 13 44.993 38.678 -0.724 1.00 0.00 H new ATOM 0 HA GLU A 13 43.946 38.784 1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.976 40.494 0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.344 40.789 2.260 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.189 38.564 3.003 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.817 38.264 1.395 1.00 0.00 H new ATOM 205 N ALA A 14 43.077 41.334 -0.207 1.00 0.00 N ATOM 206 CA ALA A 14 42.045 42.398 -0.479 1.00 0.00 C ATOM 207 C ALA A 14 40.520 42.192 -0.199 1.00 0.00 C ATOM 208 O ALA A 14 39.883 43.158 0.235 1.00 0.00 O ATOM 209 CB ALA A 14 42.186 42.609 -2.011 1.00 0.00 C ATOM 0 H ALA A 14 43.822 41.323 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 14 42.271 43.193 0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.479 43.370 -2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.201 42.932 -2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.977 41.672 -2.528 1.00 0.00 H new ATOM 215 N LEU A 15 39.963 40.991 -0.433 1.00 0.00 N ATOM 216 CA LEU A 15 38.520 40.653 -0.224 1.00 0.00 C ATOM 217 C LEU A 15 38.015 40.449 1.204 1.00 0.00 C ATOM 218 O LEU A 15 36.848 40.732 1.496 1.00 0.00 O ATOM 219 CB LEU A 15 38.099 39.432 -1.149 1.00 0.00 C ATOM 220 CG LEU A 15 38.937 38.118 -1.392 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.040 38.368 -2.445 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.514 37.475 -0.101 1.00 0.00 C ATOM 0 H LEU A 15 40.506 40.201 -0.781 1.00 0.00 H new ATOM 0 HA LEU A 15 38.017 41.576 -0.514 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.132 39.098 -0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.927 39.858 -2.138 1.00 0.00 H new ATOM 0 HG LEU A 15 38.233 37.380 -1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.609 37.451 -2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.582 38.675 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.708 39.154 -2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.075 36.577 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.175 38.185 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.697 37.210 0.570 1.00 0.00 H new ATOM 234 N TYR A 16 38.905 39.988 2.067 1.00 0.00 N ATOM 235 CA TYR A 16 38.708 39.786 3.522 1.00 0.00 C ATOM 236 C TYR A 16 37.865 40.864 4.341 1.00 0.00 C ATOM 237 O TYR A 16 37.127 40.514 5.265 1.00 0.00 O ATOM 238 CB TYR A 16 40.230 39.685 3.886 1.00 0.00 C ATOM 239 CG TYR A 16 41.121 40.982 4.097 1.00 0.00 C ATOM 240 CD1 TYR A 16 41.057 42.142 3.307 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.153 40.886 5.011 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.949 43.178 3.497 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.048 41.921 5.199 1.00 0.00 C ATOM 244 CZ TYR A 16 42.943 43.070 4.446 1.00 0.00 C ATOM 245 OH TYR A 16 43.838 44.092 4.623 1.00 0.00 O ATOM 0 H TYR A 16 39.844 39.725 1.769 1.00 0.00 H new ATOM 0 HA TYR A 16 38.064 38.948 3.787 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.298 39.101 4.804 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.705 39.099 3.100 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.300 42.224 2.541 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.262 39.982 5.591 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.868 44.075 2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.831 41.830 5.937 1.00 0.00 H new ATOM 0 HH TYR A 16 44.471 43.853 5.332 1.00 0.00 H new ATOM 255 N LEU A 17 38.022 42.142 3.940 1.00 0.00 N ATOM 256 CA LEU A 17 37.379 43.363 4.462 1.00 0.00 C ATOM 257 C LEU A 17 35.939 43.554 3.876 1.00 0.00 C ATOM 258 O LEU A 17 35.011 43.733 4.669 1.00 0.00 O ATOM 259 CB LEU A 17 38.432 44.532 4.196 1.00 0.00 C ATOM 260 CG LEU A 17 38.965 45.362 5.420 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.964 44.585 6.329 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.623 46.689 4.964 1.00 0.00 C ATOM 0 H LEU A 17 38.659 42.364 3.175 1.00 0.00 H new ATOM 0 HA LEU A 17 37.168 43.331 5.531 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.294 44.092 3.695 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.978 45.232 3.495 1.00 0.00 H new ATOM 0 HG LEU A 17 38.078 45.570 6.018 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.284 45.227 7.150 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.475 43.698 6.732 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.832 44.286 5.742 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.980 47.237 5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.463 46.471 4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.890 47.294 4.431 1.00 0.00 H new ATOM 274 N VAL A 18 35.768 43.511 2.525 1.00 0.00 N ATOM 275 CA VAL A 18 34.454 43.655 1.804 1.00 0.00 C ATOM 276 C VAL A 18 33.518 42.402 1.999 1.00 0.00 C ATOM 277 O VAL A 18 32.391 42.598 2.469 1.00 0.00 O ATOM 278 CB VAL A 18 34.589 44.127 0.286 1.00 0.00 C ATOM 279 CG1 VAL A 18 35.003 45.614 0.101 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.411 43.228 -0.683 1.00 0.00 C ATOM 0 H VAL A 18 36.551 43.373 1.886 1.00 0.00 H new ATOM 0 HA VAL A 18 33.946 44.487 2.292 1.00 0.00 H new ATOM 0 HB VAL A 18 33.550 44.005 -0.021 1.00 0.00 H new ATOM 0 HG11 VAL A 18 35.069 45.844 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 18 34.258 46.260 0.566 1.00 0.00 H new ATOM 0 HG13 VAL A 18 35.972 45.783 0.570 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.416 43.674 -1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 18 36.435 43.142 -0.319 1.00 0.00 H new ATOM 0 HG23 VAL A 18 34.959 42.237 -0.732 1.00 0.00 H new ATOM 290 N SER A 19 33.970 41.170 1.648 1.00 0.00 N ATOM 291 CA SER A 19 33.178 39.917 1.795 1.00 0.00 C ATOM 292 C SER A 19 33.029 39.364 3.248 1.00 0.00 C ATOM 293 O SER A 19 31.905 38.965 3.573 1.00 0.00 O ATOM 294 CB SER A 19 33.746 38.863 0.825 1.00 0.00 C ATOM 295 OG SER A 19 33.613 39.299 -0.523 1.00 0.00 O ATOM 0 H SER A 19 34.898 41.016 1.253 1.00 0.00 H new ATOM 0 HA SER A 19 32.149 40.169 1.537 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.796 38.681 1.052 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.222 37.917 0.960 1.00 0.00 H new ATOM 0 HG SER A 19 33.980 38.618 -1.125 1.00 0.00 H new ATOM 301 N GLY A 20 34.097 39.333 4.090 1.00 0.00 N ATOM 302 CA GLY A 20 34.041 38.820 5.476 1.00 0.00 C ATOM 303 C GLY A 20 34.734 37.455 5.513 1.00 0.00 C ATOM 304 O GLY A 20 34.174 36.489 4.984 1.00 0.00 O ATOM 0 H GLY A 20 35.023 39.666 3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.533 39.514 6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.006 38.729 5.806 1.00 0.00 H new ATOM 308 N GLU A 21 35.919 37.388 6.161 1.00 0.00 N ATOM 309 CA GLU A 21 36.769 36.152 6.303 1.00 0.00 C ATOM 310 C GLU A 21 36.055 34.760 6.471 1.00 0.00 C ATOM 311 O GLU A 21 36.530 33.797 5.860 1.00 0.00 O ATOM 312 CB GLU A 21 37.841 36.423 7.413 1.00 0.00 C ATOM 313 CG GLU A 21 39.151 35.593 7.413 1.00 0.00 C ATOM 314 CD GLU A 21 40.166 35.999 6.344 1.00 0.00 C ATOM 315 OE1 GLU A 21 41.153 36.694 6.576 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.839 35.496 5.112 1.00 0.00 O ATOM 0 H GLU A 21 36.333 38.202 6.615 1.00 0.00 H new ATOM 0 HA GLU A 21 37.223 36.004 5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 21 38.118 37.475 7.352 1.00 0.00 H new ATOM 0 HB3 GLU A 21 37.358 36.276 8.379 1.00 0.00 H new ATOM 0 HG2 GLU A 21 39.621 35.681 8.393 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.899 34.542 7.274 1.00 0.00 H new ATOM 324 N ARG A 22 34.962 34.680 7.266 1.00 0.00 N ATOM 325 CA ARG A 22 34.175 33.421 7.484 1.00 0.00 C ATOM 326 C ARG A 22 33.268 33.027 6.264 1.00 0.00 C ATOM 327 O ARG A 22 33.219 31.825 5.979 1.00 0.00 O ATOM 328 CB ARG A 22 33.347 33.478 8.809 1.00 0.00 C ATOM 329 CG ARG A 22 34.137 33.346 10.138 1.00 0.00 C ATOM 330 CD ARG A 22 33.269 33.458 11.399 1.00 0.00 C ATOM 331 NE ARG A 22 34.110 33.314 12.614 1.00 0.00 N ATOM 332 CZ ARG A 22 33.735 33.587 13.891 1.00 0.00 C ATOM 333 NH1 ARG A 22 32.535 34.038 14.283 1.00 0.00 N ATOM 334 NH2 ARG A 22 34.637 33.389 14.834 1.00 0.00 N ATOM 0 H ARG A 22 34.593 35.481 7.779 1.00 0.00 H new ATOM 0 HA ARG A 22 34.916 32.627 7.579 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.805 34.423 8.829 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.602 32.683 8.777 1.00 0.00 H new ATOM 0 HG2 ARG A 22 34.651 32.385 10.148 1.00 0.00 H new ATOM 0 HG3 ARG A 22 34.905 34.119 10.169 1.00 0.00 H new ATOM 0 HD2 ARG A 22 32.758 34.421 11.413 1.00 0.00 H new ATOM 0 HD3 ARG A 22 32.498 32.688 11.388 1.00 0.00 H new ATOM 0 HE ARG A 22 35.063 32.977 12.477 1.00 0.00 H new ATOM 0 HH11 ARG A 22 31.803 34.207 13.593 1.00 0.00 H new ATOM 0 HH12 ARG A 22 32.354 34.212 15.271 1.00 0.00 H new ATOM 0 HH21 ARG A 22 35.566 33.046 14.588 1.00 0.00 H new ATOM 0 HH22 ARG A 22 34.406 33.579 15.809 1.00 0.00 H new ATOM 348 N GLY A 23 32.567 33.979 5.590 1.00 0.00 N ATOM 349 CA GLY A 23 31.697 33.686 4.432 1.00 0.00 C ATOM 350 C GLY A 23 32.468 33.923 3.133 1.00 0.00 C ATOM 351 O GLY A 23 32.458 35.053 2.632 1.00 0.00 O ATOM 0 H GLY A 23 32.593 34.968 5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.351 32.653 4.477 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.811 34.320 4.461 1.00 0.00 H new ATOM 355 N PHE A 24 33.118 32.858 2.619 1.00 0.00 N ATOM 356 CA PHE A 24 33.921 32.906 1.370 1.00 0.00 C ATOM 357 C PHE A 24 32.993 32.455 0.211 1.00 0.00 C ATOM 358 O PHE A 24 32.523 31.311 0.214 1.00 0.00 O ATOM 359 CB PHE A 24 35.169 32.001 1.540 1.00 0.00 C ATOM 360 CG PHE A 24 36.234 32.142 0.427 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.251 33.087 0.527 1.00 0.00 C ATOM 362 CD2 PHE A 24 36.193 31.315 -0.691 1.00 0.00 C ATOM 363 CE1 PHE A 24 38.201 33.200 -0.468 1.00 0.00 C ATOM 364 CE2 PHE A 24 37.147 31.434 -1.683 1.00 0.00 C ATOM 365 CZ PHE A 24 38.150 32.376 -1.572 1.00 0.00 C ATOM 0 H PHE A 24 33.103 31.937 3.056 1.00 0.00 H new ATOM 0 HA PHE A 24 34.290 33.907 1.145 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.635 32.227 2.499 1.00 0.00 H new ATOM 0 HB3 PHE A 24 34.843 30.962 1.581 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.297 33.736 1.389 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.411 30.576 -0.784 1.00 0.00 H new ATOM 0 HE1 PHE A 24 38.987 33.936 -0.381 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.108 30.788 -2.548 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.894 32.467 -2.349 1.00 0.00 H new ATOM 375 N PHE A 25 32.737 33.379 -0.741 1.00 0.00 N ATOM 376 CA PHE A 25 31.875 33.135 -1.930 1.00 0.00 C ATOM 377 C PHE A 25 32.568 33.886 -3.096 1.00 0.00 C ATOM 378 O PHE A 25 32.655 35.121 -3.070 1.00 0.00 O ATOM 379 CB PHE A 25 30.419 33.637 -1.719 1.00 0.00 C ATOM 380 CG PHE A 25 29.573 32.795 -0.739 1.00 0.00 C ATOM 381 CD1 PHE A 25 28.821 31.716 -1.194 1.00 0.00 C ATOM 382 CD2 PHE A 25 29.545 33.110 0.616 1.00 0.00 C ATOM 383 CE1 PHE A 25 28.062 30.972 -0.312 1.00 0.00 C ATOM 384 CE2 PHE A 25 28.784 32.361 1.491 1.00 0.00 C ATOM 385 CZ PHE A 25 28.043 31.293 1.029 1.00 0.00 C ATOM 0 H PHE A 25 33.123 34.323 -0.710 1.00 0.00 H new ATOM 0 HA PHE A 25 31.777 32.068 -2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.454 34.664 -1.355 1.00 0.00 H new ATOM 0 HB3 PHE A 25 29.915 33.658 -2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 25 28.831 31.459 -2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 25 30.122 33.945 0.985 1.00 0.00 H new ATOM 0 HE1 PHE A 25 27.482 30.136 -0.674 1.00 0.00 H new ATOM 0 HE2 PHE A 25 28.769 32.612 2.541 1.00 0.00 H new ATOM 0 HZ PHE A 25 27.449 30.709 1.716 1.00 0.00 H new ATOM 395 N TYR A 26 33.080 33.122 -4.083 1.00 0.00 N ATOM 396 CA TYR A 26 33.778 33.670 -5.285 1.00 0.00 C ATOM 397 C TYR A 26 32.784 33.831 -6.480 1.00 0.00 C ATOM 398 O TYR A 26 32.490 34.973 -6.849 1.00 0.00 O ATOM 399 CB TYR A 26 35.110 32.886 -5.504 1.00 0.00 C ATOM 400 CG TYR A 26 36.059 33.507 -6.552 1.00 0.00 C ATOM 401 CD1 TYR A 26 37.019 34.442 -6.175 1.00 0.00 C ATOM 402 CD2 TYR A 26 35.975 33.134 -7.890 1.00 0.00 C ATOM 403 CE1 TYR A 26 37.871 34.988 -7.115 1.00 0.00 C ATOM 404 CE2 TYR A 26 36.830 33.685 -8.824 1.00 0.00 C ATOM 405 CZ TYR A 26 37.777 34.611 -8.437 1.00 0.00 C ATOM 406 OH TYR A 26 38.623 35.154 -9.367 1.00 0.00 O ATOM 0 H TYR A 26 33.025 32.103 -4.077 1.00 0.00 H new ATOM 0 HA TYR A 26 34.114 34.698 -5.150 1.00 0.00 H new ATOM 0 HB2 TYR A 26 35.637 32.818 -4.552 1.00 0.00 H new ATOM 0 HB3 TYR A 26 34.870 31.867 -5.809 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.098 34.742 -5.141 1.00 0.00 H new ATOM 0 HD2 TYR A 26 35.237 32.409 -8.200 1.00 0.00 H new ATOM 0 HE1 TYR A 26 38.613 35.712 -6.813 1.00 0.00 H new ATOM 0 HE2 TYR A 26 36.757 33.390 -9.860 1.00 0.00 H new ATOM 0 HH TYR A 26 38.423 34.779 -10.250 1.00 0.00 H new ATOM 416 N THR A 27 32.287 32.714 -7.051 1.00 0.00 N ATOM 417 CA THR A 27 31.323 32.694 -8.191 1.00 0.00 C ATOM 418 C THR A 27 30.396 31.432 -7.971 1.00 0.00 C ATOM 419 O THR A 27 30.995 30.346 -8.006 1.00 0.00 O ATOM 420 CB THR A 27 31.974 32.676 -9.610 1.00 0.00 C ATOM 421 OG1 THR A 27 32.938 31.633 -9.668 1.00 0.00 O ATOM 422 CG2 THR A 27 32.635 33.986 -10.074 1.00 0.00 C ATOM 0 H THR A 27 32.544 31.779 -6.733 1.00 0.00 H new ATOM 0 HA THR A 27 30.763 33.629 -8.184 1.00 0.00 H new ATOM 0 HB THR A 27 31.140 32.520 -10.294 1.00 0.00 H new ATOM 0 HG1 THR A 27 32.687 30.920 -9.044 1.00 0.00 H new ATOM 0 HG21 THR A 27 33.051 33.850 -11.072 1.00 0.00 H new ATOM 0 HG22 THR A 27 31.890 34.781 -10.097 1.00 0.00 H new ATOM 0 HG23 THR A 27 33.433 34.256 -9.382 1.00 0.00 H new ATOM 430 N PRO A 28 29.016 31.432 -7.760 1.00 0.00 N ATOM 431 CA PRO A 28 28.246 30.184 -7.492 1.00 0.00 C ATOM 432 C PRO A 28 27.971 29.367 -8.788 1.00 0.00 C ATOM 433 O PRO A 28 27.532 29.956 -9.780 1.00 0.00 O ATOM 434 CB PRO A 28 26.966 30.691 -6.805 1.00 0.00 C ATOM 435 CG PRO A 28 26.739 32.118 -7.298 1.00 0.00 C ATOM 436 CD PRO A 28 28.152 32.630 -7.547 1.00 0.00 C ATOM 0 HA PRO A 28 28.789 29.475 -6.867 1.00 0.00 H new ATOM 0 HB2 PRO A 28 26.116 30.056 -7.054 1.00 0.00 H new ATOM 0 HB3 PRO A 28 27.074 30.669 -5.721 1.00 0.00 H new ATOM 0 HG2 PRO A 28 26.137 32.139 -8.207 1.00 0.00 H new ATOM 0 HG3 PRO A 28 26.217 32.722 -6.556 1.00 0.00 H new ATOM 0 HD2 PRO A 28 28.178 33.284 -8.418 1.00 0.00 H new ATOM 0 HD3 PRO A 28 28.506 33.215 -6.698 1.00 0.00 H new ATOM 444 N LYS A 29 28.211 28.035 -8.728 1.00 0.00 N ATOM 445 CA LYS A 29 28.019 27.049 -9.847 1.00 0.00 C ATOM 446 C LYS A 29 28.933 27.252 -11.104 1.00 0.00 C ATOM 447 O LYS A 29 29.710 26.336 -11.402 1.00 0.00 O ATOM 448 CB LYS A 29 26.534 26.666 -10.168 1.00 0.00 C ATOM 449 CG LYS A 29 25.591 27.752 -10.764 1.00 0.00 C ATOM 450 CD LYS A 29 24.164 27.303 -11.171 1.00 0.00 C ATOM 451 CE LYS A 29 23.104 27.247 -10.050 1.00 0.00 C ATOM 452 NZ LYS A 29 21.796 26.839 -10.586 1.00 0.00 N ATOM 0 H LYS A 29 28.555 27.591 -7.877 1.00 0.00 H new ATOM 0 HA LYS A 29 28.419 26.137 -9.404 1.00 0.00 H new ATOM 0 HB2 LYS A 29 26.553 25.827 -10.864 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.080 26.305 -9.245 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.497 28.556 -10.034 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.076 28.175 -11.644 1.00 0.00 H new ATOM 0 HD2 LYS A 29 23.803 27.980 -11.946 1.00 0.00 H new ATOM 0 HD3 LYS A 29 24.235 26.313 -11.621 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.421 26.545 -9.279 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.018 28.225 -9.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 21.099 26.808 -9.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 21.487 27.524 -11.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 21.876 25.896 -11.018 1.00 0.00 H new ATOM 466 N ALA A 30 28.839 28.404 -11.811 1.00 0.00 N ATOM 467 CA ALA A 30 29.651 28.703 -13.014 1.00 0.00 C ATOM 468 C ALA A 30 30.961 29.395 -12.637 1.00 0.00 C ATOM 469 O ALA A 30 30.942 30.392 -11.880 1.00 0.00 O ATOM 470 CB ALA A 30 28.831 29.596 -13.945 1.00 0.00 C ATOM 471 OXT ALA A 30 32.026 28.937 -13.106 1.00 0.00 O ATOM 0 H ALA A 30 28.195 29.155 -11.561 1.00 0.00 H new ATOM 0 HA ALA A 30 29.905 27.770 -13.516 1.00 0.00 H new ATOM 0 HB1 ALA A 30 29.415 29.826 -14.836 1.00 0.00 H new ATOM 0 HB2 ALA A 30 27.916 29.078 -14.234 1.00 0.00 H new ATOM 0 HB3 ALA A 30 28.576 30.522 -13.430 1.00 0.00 H new TER 477 ALA A 30