USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.35) 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 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 57.460 47.250 -19.569 1.00 0.00 N ATOM 2 CA PHE A 1 56.352 46.876 -18.670 1.00 0.00 C ATOM 3 C PHE A 1 55.043 47.083 -19.471 1.00 0.00 C ATOM 4 O PHE A 1 54.741 48.213 -19.873 1.00 0.00 O ATOM 5 CB PHE A 1 56.421 47.724 -17.375 1.00 0.00 C ATOM 6 CG PHE A 1 55.488 47.250 -16.237 1.00 0.00 C ATOM 7 CD1 PHE A 1 55.920 46.313 -15.303 1.00 0.00 C ATOM 8 CD2 PHE A 1 54.200 47.764 -16.126 1.00 0.00 C ATOM 9 CE1 PHE A 1 55.082 45.901 -14.287 1.00 0.00 C ATOM 10 CE2 PHE A 1 53.367 47.347 -15.106 1.00 0.00 C ATOM 11 CZ PHE A 1 53.806 46.417 -14.187 1.00 0.00 C ATOM 0 H1 PHE A 1 58.366 47.127 -19.073 1.00 0.00 H new ATOM 0 H2 PHE A 1 57.442 46.643 -20.413 1.00 0.00 H new ATOM 0 H3 PHE A 1 57.354 48.244 -19.855 1.00 0.00 H new ATOM 0 HA PHE A 1 56.407 45.837 -18.346 1.00 0.00 H new ATOM 0 HB2 PHE A 1 57.448 47.719 -17.009 1.00 0.00 H new ATOM 0 HB3 PHE A 1 56.175 48.757 -17.621 1.00 0.00 H new ATOM 0 HD1 PHE A 1 56.918 45.906 -15.374 1.00 0.00 H new ATOM 0 HD2 PHE A 1 53.849 48.493 -16.841 1.00 0.00 H new ATOM 0 HE1 PHE A 1 55.426 45.172 -13.568 1.00 0.00 H new ATOM 0 HE2 PHE A 1 52.368 47.751 -15.028 1.00 0.00 H new ATOM 0 HZ PHE A 1 53.152 46.093 -13.391 1.00 0.00 H new ATOM 23 N VAL A 2 54.291 45.981 -19.690 1.00 0.00 N ATOM 24 CA VAL A 2 52.988 45.974 -20.446 1.00 0.00 C ATOM 25 C VAL A 2 51.891 45.164 -19.663 1.00 0.00 C ATOM 26 O VAL A 2 50.890 45.763 -19.252 1.00 0.00 O ATOM 27 CB VAL A 2 53.193 45.709 -22.006 1.00 0.00 C ATOM 28 CG1 VAL A 2 53.667 44.288 -22.428 1.00 0.00 C ATOM 29 CG2 VAL A 2 51.990 46.136 -22.891 1.00 0.00 C ATOM 0 H VAL A 2 54.561 45.058 -19.351 1.00 0.00 H new ATOM 0 HA VAL A 2 52.552 46.972 -20.479 1.00 0.00 H new ATOM 0 HB VAL A 2 54.035 46.374 -22.199 1.00 0.00 H new ATOM 0 HG11 VAL A 2 53.766 44.245 -23.513 1.00 0.00 H new ATOM 0 HG12 VAL A 2 54.631 44.074 -21.967 1.00 0.00 H new ATOM 0 HG13 VAL A 2 52.936 43.548 -22.100 1.00 0.00 H new ATOM 0 HG21 VAL A 2 52.213 45.921 -23.936 1.00 0.00 H new ATOM 0 HG22 VAL A 2 51.101 45.583 -22.588 1.00 0.00 H new ATOM 0 HG23 VAL A 2 51.811 47.204 -22.771 1.00 0.00 H new ATOM 39 N ASN A 3 52.095 43.846 -19.482 1.00 0.00 N ATOM 40 CA ASN A 3 51.161 42.931 -18.766 1.00 0.00 C ATOM 41 C ASN A 3 51.590 42.862 -17.279 1.00 0.00 C ATOM 42 O ASN A 3 52.767 42.610 -16.990 1.00 0.00 O ATOM 43 CB ASN A 3 51.179 41.509 -19.383 1.00 0.00 C ATOM 44 CG ASN A 3 50.528 41.386 -20.777 1.00 0.00 C ATOM 45 OD1 ASN A 3 51.196 41.551 -21.797 1.00 0.00 O ATOM 46 ND2 ASN A 3 49.236 41.099 -20.855 1.00 0.00 N ATOM 0 H ASN A 3 52.926 43.370 -19.832 1.00 0.00 H new ATOM 0 HA ASN A 3 50.146 43.317 -18.856 1.00 0.00 H new ATOM 0 HB2 ASN A 3 52.214 41.174 -19.453 1.00 0.00 H new ATOM 0 HB3 ASN A 3 50.669 40.829 -18.701 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.787 41.013 -21.767 1.00 0.00 H new ATOM 0 HD22 ASN A 3 48.691 40.964 -20.003 1.00 0.00 H new ATOM 53 N GLN A 4 50.615 43.057 -16.364 1.00 0.00 N ATOM 54 CA GLN A 4 50.833 43.029 -14.891 1.00 0.00 C ATOM 55 C GLN A 4 50.538 41.571 -14.428 1.00 0.00 C ATOM 56 O GLN A 4 49.406 41.097 -14.587 1.00 0.00 O ATOM 57 CB GLN A 4 49.903 44.092 -14.237 1.00 0.00 C ATOM 58 CG GLN A 4 50.196 44.453 -12.763 1.00 0.00 C ATOM 59 CD GLN A 4 49.210 45.494 -12.221 1.00 0.00 C ATOM 60 OE1 GLN A 4 49.356 46.689 -12.474 1.00 0.00 O ATOM 61 NE2 GLN A 4 48.198 45.079 -11.473 1.00 0.00 N ATOM 0 H GLN A 4 49.646 43.240 -16.623 1.00 0.00 H new ATOM 0 HA GLN A 4 51.850 43.284 -14.595 1.00 0.00 H new ATOM 0 HB2 GLN A 4 49.960 45.005 -14.829 1.00 0.00 H new ATOM 0 HB3 GLN A 4 48.876 43.733 -14.302 1.00 0.00 H new ATOM 0 HG2 GLN A 4 50.145 43.552 -12.152 1.00 0.00 H new ATOM 0 HG3 GLN A 4 51.212 44.838 -12.679 1.00 0.00 H new ATOM 0 HE21 GLN A 4 48.088 44.085 -11.270 1.00 0.00 H new ATOM 0 HE22 GLN A 4 47.529 45.753 -11.100 1.00 0.00 H new ATOM 70 N HIS A 5 51.571 40.906 -13.874 1.00 0.00 N ATOM 71 CA HIS A 5 51.489 39.507 -13.374 1.00 0.00 C ATOM 72 C HIS A 5 51.148 39.540 -11.858 1.00 0.00 C ATOM 73 O HIS A 5 51.791 40.275 -11.098 1.00 0.00 O ATOM 74 CB HIS A 5 52.847 38.815 -13.649 1.00 0.00 C ATOM 75 CG HIS A 5 52.845 37.302 -13.475 1.00 0.00 C ATOM 76 ND1 HIS A 5 53.217 36.653 -12.311 1.00 0.00 N ATOM 77 CD2 HIS A 5 52.484 36.371 -14.462 1.00 0.00 C ATOM 78 CE1 HIS A 5 53.048 35.351 -12.705 1.00 0.00 C ATOM 79 NE2 HIS A 5 52.610 35.082 -13.975 1.00 0.00 N ATOM 0 H HIS A 5 52.495 41.322 -13.757 1.00 0.00 H new ATOM 0 HA HIS A 5 50.707 38.942 -13.881 1.00 0.00 H new ATOM 0 HB2 HIS A 5 53.157 39.048 -14.668 1.00 0.00 H new ATOM 0 HB3 HIS A 5 53.597 39.241 -12.982 1.00 0.00 H new ATOM 0 HD2 HIS A 5 52.155 36.625 -15.459 1.00 0.00 H new ATOM 0 HE1 HIS A 5 53.259 34.543 -12.020 1.00 0.00 H new ATOM 0 HE2 HIS A 5 52.429 34.188 -14.431 1.00 0.00 H new ATOM 88 N LEU A 6 50.165 38.708 -11.454 1.00 0.00 N ATOM 89 CA LEU A 6 49.703 38.588 -10.040 1.00 0.00 C ATOM 90 C LEU A 6 50.515 37.438 -9.387 1.00 0.00 C ATOM 91 O LEU A 6 50.477 36.304 -9.883 1.00 0.00 O ATOM 92 CB LEU A 6 48.167 38.303 -9.940 1.00 0.00 C ATOM 93 CG LEU A 6 47.140 39.440 -10.313 1.00 0.00 C ATOM 94 CD1 LEU A 6 45.738 38.863 -10.631 1.00 0.00 C ATOM 95 CD2 LEU A 6 47.003 40.570 -9.252 1.00 0.00 C ATOM 0 H LEU A 6 49.663 38.095 -12.096 1.00 0.00 H new ATOM 0 HA LEU A 6 49.869 39.532 -9.521 1.00 0.00 H new ATOM 0 HB2 LEU A 6 47.952 37.446 -10.578 1.00 0.00 H new ATOM 0 HB3 LEU A 6 47.958 37.997 -8.915 1.00 0.00 H new ATOM 0 HG LEU A 6 47.567 39.899 -11.204 1.00 0.00 H new ATOM 0 HD11 LEU A 6 45.058 39.677 -10.883 1.00 0.00 H new ATOM 0 HD12 LEU A 6 45.810 38.176 -11.474 1.00 0.00 H new ATOM 0 HD13 LEU A 6 45.358 38.330 -9.760 1.00 0.00 H new ATOM 0 HD21 LEU A 6 46.276 41.305 -9.596 1.00 0.00 H new ATOM 0 HD22 LEU A 6 46.668 40.143 -8.307 1.00 0.00 H new ATOM 0 HD23 LEU A 6 47.969 41.054 -9.109 1.00 0.00 H new ATOM 107 N SER A 7 51.228 37.760 -8.288 1.00 0.00 N ATOM 108 CA SER A 7 52.080 36.792 -7.541 1.00 0.00 C ATOM 109 C SER A 7 51.327 35.758 -6.643 1.00 0.00 C ATOM 110 O SER A 7 51.662 34.574 -6.773 1.00 0.00 O ATOM 111 CB SER A 7 53.165 37.586 -6.787 1.00 0.00 C ATOM 112 OG SER A 7 54.084 36.695 -6.169 1.00 0.00 O ATOM 0 H SER A 7 51.234 38.698 -7.887 1.00 0.00 H new ATOM 0 HA SER A 7 52.538 36.133 -8.278 1.00 0.00 H new ATOM 0 HB2 SER A 7 53.693 38.242 -7.479 1.00 0.00 H new ATOM 0 HB3 SER A 7 52.702 38.223 -6.033 1.00 0.00 H new ATOM 0 HG SER A 7 54.770 37.210 -5.694 1.00 0.00 H new ATOM 118 N GLY A 8 50.364 36.163 -5.773 1.00 0.00 N ATOM 119 CA GLY A 8 49.629 35.223 -4.895 1.00 0.00 C ATOM 120 C GLY A 8 48.822 35.924 -3.795 1.00 0.00 C ATOM 121 O GLY A 8 47.601 36.046 -3.936 1.00 0.00 O ATOM 0 H GLY A 8 50.081 37.137 -5.664 1.00 0.00 H new ATOM 0 HA2 GLY A 8 48.954 34.621 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.339 34.537 -4.434 1.00 0.00 H new ATOM 125 N SER A 9 49.521 36.364 -2.727 1.00 0.00 N ATOM 126 CA SER A 9 48.903 37.054 -1.556 1.00 0.00 C ATOM 127 C SER A 9 48.167 38.408 -1.776 1.00 0.00 C ATOM 128 O SER A 9 47.225 38.648 -1.015 1.00 0.00 O ATOM 129 CB SER A 9 49.974 37.218 -0.463 1.00 0.00 C ATOM 130 OG SER A 9 50.490 35.954 -0.064 1.00 0.00 O ATOM 0 H SER A 9 50.532 36.254 -2.645 1.00 0.00 H new ATOM 0 HA SER A 9 48.083 36.392 -1.279 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.784 37.845 -0.834 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.544 37.728 0.399 1.00 0.00 H new ATOM 0 HG SER A 9 51.170 36.083 0.630 1.00 0.00 H new ATOM 136 N HIS A 10 48.541 39.263 -2.766 1.00 0.00 N ATOM 137 CA HIS A 10 47.861 40.579 -3.038 1.00 0.00 C ATOM 138 C HIS A 10 46.323 40.457 -3.340 1.00 0.00 C ATOM 139 O HIS A 10 45.540 41.119 -2.641 1.00 0.00 O ATOM 140 CB HIS A 10 48.632 41.403 -4.108 1.00 0.00 C ATOM 141 CG HIS A 10 49.976 41.965 -3.664 1.00 0.00 C ATOM 142 ND1 HIS A 10 51.191 41.336 -3.868 1.00 0.00 N ATOM 143 CD2 HIS A 10 50.157 43.175 -2.977 1.00 0.00 C ATOM 144 CE1 HIS A 10 52.026 42.243 -3.270 1.00 0.00 C ATOM 145 NE2 HIS A 10 51.500 43.378 -2.710 1.00 0.00 N ATOM 0 H HIS A 10 49.317 39.070 -3.400 1.00 0.00 H new ATOM 0 HA HIS A 10 47.902 41.141 -2.105 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.794 40.770 -4.981 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.000 42.231 -4.428 1.00 0.00 H new ATOM 0 HD2 HIS A 10 49.363 43.851 -2.697 1.00 0.00 H new ATOM 0 HE1 HIS A 10 53.091 42.065 -3.240 1.00 0.00 H new ATOM 0 HE2 HIS A 10 51.965 44.151 -2.233 1.00 0.00 H new ATOM 154 N LEU A 11 45.889 39.562 -4.283 1.00 0.00 N ATOM 155 CA LEU A 11 44.454 39.328 -4.618 1.00 0.00 C ATOM 156 C LEU A 11 43.717 38.778 -3.349 1.00 0.00 C ATOM 157 O LEU A 11 43.114 39.620 -2.686 1.00 0.00 O ATOM 158 CB LEU A 11 44.395 38.497 -5.959 1.00 0.00 C ATOM 159 CG LEU A 11 43.021 37.995 -6.533 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.109 39.117 -7.103 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.213 36.894 -7.607 1.00 0.00 C ATOM 0 H LEU A 11 46.529 38.985 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 11 43.886 40.229 -4.849 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.863 39.105 -6.733 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.024 37.618 -5.819 1.00 0.00 H new ATOM 0 HG LEU A 11 42.507 37.581 -5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.184 38.679 -7.477 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.879 39.834 -6.315 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.624 39.626 -7.918 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.239 36.574 -7.978 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.804 37.290 -8.433 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.731 36.042 -7.166 1.00 0.00 H new ATOM 173 N VAL A 12 43.926 37.511 -2.906 1.00 0.00 N ATOM 174 CA VAL A 12 43.302 36.900 -1.662 1.00 0.00 C ATOM 175 C VAL A 12 43.368 37.751 -0.349 1.00 0.00 C ATOM 176 O VAL A 12 42.533 37.501 0.524 1.00 0.00 O ATOM 177 CB VAL A 12 43.720 35.388 -1.410 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.077 34.388 -2.413 1.00 0.00 C ATOM 179 CG2 VAL A 12 45.240 35.084 -1.262 1.00 0.00 C ATOM 0 H VAL A 12 44.539 36.861 -3.397 1.00 0.00 H new ATOM 0 HA VAL A 12 42.244 36.909 -1.926 1.00 0.00 H new ATOM 0 HB VAL A 12 43.300 35.229 -0.417 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.407 33.376 -2.180 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.991 34.442 -2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 12 43.381 34.644 -3.428 1.00 0.00 H new ATOM 0 HG21 VAL A 12 45.383 34.016 -1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.761 35.381 -2.172 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.642 35.641 -0.416 1.00 0.00 H new ATOM 189 N GLU A 13 44.373 38.636 -0.155 1.00 0.00 N ATOM 190 CA GLU A 13 44.433 39.547 1.031 1.00 0.00 C ATOM 191 C GLU A 13 43.516 40.804 0.870 1.00 0.00 C ATOM 192 O GLU A 13 43.224 41.345 1.925 1.00 0.00 O ATOM 193 CB GLU A 13 45.843 39.979 1.511 1.00 0.00 C ATOM 194 CG GLU A 13 46.776 38.883 2.063 1.00 0.00 C ATOM 195 CD GLU A 13 48.134 39.452 2.453 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.992 39.779 1.634 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.276 39.554 3.812 1.00 0.00 O ATOM 0 H GLU A 13 45.156 38.745 -0.799 1.00 0.00 H new ATOM 0 HA GLU A 13 44.050 38.906 1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 13 46.349 40.461 0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.717 40.735 2.286 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.314 38.413 2.931 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.908 38.104 1.312 1.00 0.00 H new ATOM 205 N ALA A 14 43.185 41.339 -0.326 1.00 0.00 N ATOM 206 CA ALA A 14 42.266 42.515 -0.506 1.00 0.00 C ATOM 207 C ALA A 14 40.733 42.360 -0.240 1.00 0.00 C ATOM 208 O ALA A 14 40.126 43.327 0.232 1.00 0.00 O ATOM 209 CB ALA A 14 42.446 42.879 -1.999 1.00 0.00 C ATOM 0 H ALA A 14 43.544 40.974 -1.208 1.00 0.00 H new ATOM 0 HA ALA A 14 42.551 43.243 0.254 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.815 43.733 -2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.489 43.132 -2.189 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.161 42.028 -2.618 1.00 0.00 H new ATOM 215 N LEU A 15 40.121 41.210 -0.579 1.00 0.00 N ATOM 216 CA LEU A 15 38.660 40.904 -0.435 1.00 0.00 C ATOM 217 C LEU A 15 38.067 40.665 0.961 1.00 0.00 C ATOM 218 O LEU A 15 36.893 40.961 1.208 1.00 0.00 O ATOM 219 CB LEU A 15 38.263 39.715 -1.419 1.00 0.00 C ATOM 220 CG LEU A 15 39.114 38.410 -1.690 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.227 38.696 -2.725 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.696 37.747 -0.410 1.00 0.00 C ATOM 0 H LEU A 15 40.640 40.428 -0.978 1.00 0.00 H new ATOM 0 HA LEU A 15 38.198 41.855 -0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.288 39.365 -1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.114 40.177 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 15 38.417 37.678 -2.098 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.803 37.787 -2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.777 39.026 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.886 39.476 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.265 36.859 -0.687 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.351 38.453 0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.881 37.463 0.255 1.00 0.00 H new ATOM 234 N TYR A 16 38.912 40.143 1.831 1.00 0.00 N ATOM 235 CA TYR A 16 38.689 39.861 3.264 1.00 0.00 C ATOM 236 C TYR A 16 37.865 40.879 4.163 1.00 0.00 C ATOM 237 O TYR A 16 37.221 40.475 5.134 1.00 0.00 O ATOM 238 CB TYR A 16 40.218 39.748 3.631 1.00 0.00 C ATOM 239 CG TYR A 16 41.129 41.025 3.871 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.984 42.259 3.219 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.245 40.866 4.677 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.828 43.318 3.497 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.102 41.916 4.940 1.00 0.00 C ATOM 244 CZ TYR A 16 42.883 43.149 4.365 1.00 0.00 C ATOM 245 OH TYR A 16 43.740 44.187 4.618 1.00 0.00 O ATOM 0 H TYR A 16 39.854 39.878 1.544 1.00 0.00 H new ATOM 0 HA TYR A 16 38.022 39.020 3.454 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.278 39.146 4.538 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.689 39.173 2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.199 42.384 2.487 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.449 39.898 5.110 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.660 44.279 3.033 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.946 41.771 5.598 1.00 0.00 H new ATOM 0 HH TYR A 16 44.427 43.897 5.254 1.00 0.00 H new ATOM 255 N LEU A 17 37.937 42.170 3.790 1.00 0.00 N ATOM 256 CA LEU A 17 37.328 43.353 4.421 1.00 0.00 C ATOM 257 C LEU A 17 35.827 43.569 4.058 1.00 0.00 C ATOM 258 O LEU A 17 35.023 43.696 4.987 1.00 0.00 O ATOM 259 CB LEU A 17 38.347 44.533 4.089 1.00 0.00 C ATOM 260 CG LEU A 17 38.883 45.434 5.262 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.842 44.700 6.250 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.595 46.699 4.717 1.00 0.00 C ATOM 0 H LEU A 17 38.472 42.435 2.963 1.00 0.00 H new ATOM 0 HA LEU A 17 37.216 43.259 5.501 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.211 44.091 3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.865 45.189 3.365 1.00 0.00 H new ATOM 0 HG LEU A 17 37.992 45.710 5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.164 45.393 7.027 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.320 43.860 6.707 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.713 44.333 5.707 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.955 47.302 5.551 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.438 46.402 4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.893 47.284 4.123 1.00 0.00 H new ATOM 274 N VAL A 18 35.460 43.609 2.748 1.00 0.00 N ATOM 275 CA VAL A 18 34.049 43.797 2.253 1.00 0.00 C ATOM 276 C VAL A 18 33.287 42.413 2.333 1.00 0.00 C ATOM 277 O VAL A 18 32.225 42.399 2.966 1.00 0.00 O ATOM 278 CB VAL A 18 33.983 44.569 0.860 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.554 44.746 0.255 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.655 45.982 0.852 1.00 0.00 C ATOM 0 H VAL A 18 36.136 43.511 1.990 1.00 0.00 H new ATOM 0 HA VAL A 18 33.503 44.478 2.907 1.00 0.00 H new ATOM 0 HB VAL A 18 34.557 43.882 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.623 45.283 -0.691 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.107 43.767 0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.933 45.312 0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.558 46.426 -0.139 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.165 46.622 1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.711 45.884 1.104 1.00 0.00 H new ATOM 290 N SER A 19 33.793 41.312 1.712 1.00 0.00 N ATOM 291 CA SER A 19 33.133 39.972 1.722 1.00 0.00 C ATOM 292 C SER A 19 32.874 39.279 3.100 1.00 0.00 C ATOM 293 O SER A 19 31.792 38.694 3.228 1.00 0.00 O ATOM 294 CB SER A 19 33.896 39.049 0.751 1.00 0.00 C ATOM 295 OG SER A 19 33.196 37.824 0.573 1.00 0.00 O ATOM 0 H SER A 19 34.669 41.326 1.190 1.00 0.00 H new ATOM 0 HA SER A 19 32.110 40.164 1.398 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.020 39.547 -0.211 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.895 38.850 1.138 1.00 0.00 H new ATOM 0 HG SER A 19 33.693 37.250 -0.047 1.00 0.00 H new ATOM 301 N GLY A 20 33.809 39.335 4.082 1.00 0.00 N ATOM 302 CA GLY A 20 33.635 38.711 5.413 1.00 0.00 C ATOM 303 C GLY A 20 34.386 37.378 5.474 1.00 0.00 C ATOM 304 O GLY A 20 33.867 36.368 4.984 1.00 0.00 O ATOM 0 H GLY A 20 34.703 39.814 3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.006 39.381 6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.575 38.549 5.611 1.00 0.00 H new ATOM 308 N GLU A 21 35.576 37.385 6.116 1.00 0.00 N ATOM 309 CA GLU A 21 36.478 36.186 6.284 1.00 0.00 C ATOM 310 C GLU A 21 35.820 34.797 6.602 1.00 0.00 C ATOM 311 O GLU A 21 36.338 33.796 6.095 1.00 0.00 O ATOM 312 CB GLU A 21 37.615 36.487 7.317 1.00 0.00 C ATOM 313 CG GLU A 21 38.747 37.446 6.877 1.00 0.00 C ATOM 314 CD GLU A 21 39.751 37.700 7.994 1.00 0.00 C ATOM 315 OE1 GLU A 21 40.873 37.196 8.026 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.254 38.552 8.945 1.00 0.00 O ATOM 0 H GLU A 21 35.957 38.229 6.544 1.00 0.00 H new ATOM 0 HA GLU A 21 36.868 36.050 5.275 1.00 0.00 H new ATOM 0 HB2 GLU A 21 37.153 36.901 8.214 1.00 0.00 H new ATOM 0 HB3 GLU A 21 38.070 35.538 7.602 1.00 0.00 H new ATOM 0 HG2 GLU A 21 39.264 37.024 6.015 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.314 38.394 6.557 1.00 0.00 H new ATOM 324 N ARG A 22 34.728 34.746 7.404 1.00 0.00 N ATOM 325 CA ARG A 22 34.003 33.480 7.756 1.00 0.00 C ATOM 326 C ARG A 22 33.195 32.845 6.570 1.00 0.00 C ATOM 327 O ARG A 22 33.213 31.611 6.491 1.00 0.00 O ATOM 328 CB ARG A 22 33.090 33.665 9.012 1.00 0.00 C ATOM 329 CG ARG A 22 33.802 33.778 10.388 1.00 0.00 C ATOM 330 CD ARG A 22 32.852 34.003 11.574 1.00 0.00 C ATOM 331 NE ARG A 22 33.625 34.093 12.843 1.00 0.00 N ATOM 332 CZ ARG A 22 33.944 35.227 13.523 1.00 0.00 C ATOM 333 NH1 ARG A 22 33.615 36.478 13.170 1.00 0.00 N ATOM 334 NH2 ARG A 22 34.643 35.082 14.634 1.00 0.00 N ATOM 0 H ARG A 22 34.318 35.577 7.830 1.00 0.00 H new ATOM 0 HA ARG A 22 34.791 32.766 7.996 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.490 34.563 8.866 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.399 32.823 9.056 1.00 0.00 H new ATOM 0 HG2 ARG A 22 34.374 32.867 10.564 1.00 0.00 H new ATOM 0 HG3 ARG A 22 34.516 34.601 10.348 1.00 0.00 H new ATOM 0 HD2 ARG A 22 32.280 34.918 11.422 1.00 0.00 H new ATOM 0 HD3 ARG A 22 32.134 33.185 11.634 1.00 0.00 H new ATOM 0 HE ARG A 22 33.949 33.213 13.244 1.00 0.00 H new ATOM 0 HH11 ARG A 22 33.076 36.643 12.320 1.00 0.00 H new ATOM 0 HH12 ARG A 22 33.904 37.265 13.751 1.00 0.00 H new ATOM 0 HH21 ARG A 22 34.918 34.151 14.945 1.00 0.00 H new ATOM 0 HH22 ARG A 22 34.908 35.901 15.181 1.00 0.00 H new ATOM 348 N GLY A 23 32.504 33.632 5.702 1.00 0.00 N ATOM 349 CA GLY A 23 31.726 33.101 4.556 1.00 0.00 C ATOM 350 C GLY A 23 32.376 33.496 3.226 1.00 0.00 C ATOM 351 O GLY A 23 31.962 34.497 2.633 1.00 0.00 O ATOM 0 H GLY A 23 32.472 34.649 5.779 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.662 32.015 4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.706 33.483 4.595 1.00 0.00 H new ATOM 355 N PHE A 24 33.380 32.702 2.788 1.00 0.00 N ATOM 356 CA PHE A 24 34.133 32.929 1.523 1.00 0.00 C ATOM 357 C PHE A 24 34.331 31.534 0.875 1.00 0.00 C ATOM 358 O PHE A 24 34.942 30.651 1.492 1.00 0.00 O ATOM 359 CB PHE A 24 35.483 33.638 1.824 1.00 0.00 C ATOM 360 CG PHE A 24 36.239 34.162 0.583 1.00 0.00 C ATOM 361 CD1 PHE A 24 35.979 35.429 0.068 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.201 33.370 -0.033 1.00 0.00 C ATOM 363 CE1 PHE A 24 36.666 35.887 -1.039 1.00 0.00 C ATOM 364 CE2 PHE A 24 37.889 33.839 -1.134 1.00 0.00 C ATOM 365 CZ PHE A 24 37.621 35.094 -1.639 1.00 0.00 C ATOM 0 H PHE A 24 33.696 31.880 3.302 1.00 0.00 H new ATOM 0 HA PHE A 24 33.594 33.583 0.837 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.294 34.476 2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.130 32.942 2.357 1.00 0.00 H new ATOM 0 HD1 PHE A 24 35.236 36.057 0.537 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.411 32.383 0.352 1.00 0.00 H new ATOM 0 HE1 PHE A 24 36.455 36.869 -1.436 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.640 33.220 -1.602 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.158 35.455 -2.503 1.00 0.00 H new ATOM 375 N PHE A 25 33.817 31.369 -0.363 1.00 0.00 N ATOM 376 CA PHE A 25 33.910 30.106 -1.145 1.00 0.00 C ATOM 377 C PHE A 25 34.370 30.489 -2.578 1.00 0.00 C ATOM 378 O PHE A 25 33.549 30.906 -3.404 1.00 0.00 O ATOM 379 CB PHE A 25 32.605 29.264 -1.067 1.00 0.00 C ATOM 380 CG PHE A 25 31.302 29.867 -1.647 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.509 30.700 -0.867 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.917 29.598 -2.955 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.351 31.247 -1.386 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.759 30.148 -3.468 1.00 0.00 C ATOM 385 CZ PHE A 25 28.976 30.971 -2.685 1.00 0.00 C ATOM 0 H PHE A 25 33.321 32.111 -0.856 1.00 0.00 H new ATOM 0 HA PHE A 25 34.651 29.429 -0.720 1.00 0.00 H new ATOM 0 HB2 PHE A 25 32.789 28.319 -1.578 1.00 0.00 H new ATOM 0 HB3 PHE A 25 32.424 29.029 -0.018 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.799 30.921 0.150 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.527 28.956 -3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.738 31.892 -0.774 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.465 29.933 -4.485 1.00 0.00 H new ATOM 0 HZ PHE A 25 28.070 31.399 -3.088 1.00 0.00 H new ATOM 395 N TYR A 26 35.693 30.375 -2.829 1.00 0.00 N ATOM 396 CA TYR A 26 36.335 30.693 -4.142 1.00 0.00 C ATOM 397 C TYR A 26 37.148 29.468 -4.680 1.00 0.00 C ATOM 398 O TYR A 26 36.767 28.921 -5.721 1.00 0.00 O ATOM 399 CB TYR A 26 37.053 32.076 -4.043 1.00 0.00 C ATOM 400 CG TYR A 26 37.562 32.644 -5.385 1.00 0.00 C ATOM 401 CD1 TYR A 26 36.747 33.452 -6.171 1.00 0.00 C ATOM 402 CD2 TYR A 26 38.854 32.365 -5.820 1.00 0.00 C ATOM 403 CE1 TYR A 26 37.217 33.970 -7.362 1.00 0.00 C ATOM 404 CE2 TYR A 26 39.317 32.887 -7.012 1.00 0.00 C ATOM 405 CZ TYR A 26 38.500 33.688 -7.782 1.00 0.00 C ATOM 406 OH TYR A 26 38.963 34.206 -8.963 1.00 0.00 O ATOM 0 H TYR A 26 36.359 30.057 -2.125 1.00 0.00 H new ATOM 0 HA TYR A 26 35.604 30.838 -4.937 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.364 32.795 -3.599 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.898 31.982 -3.362 1.00 0.00 H new ATOM 0 HD1 TYR A 26 35.741 33.676 -5.848 1.00 0.00 H new ATOM 0 HD2 TYR A 26 39.498 31.737 -5.222 1.00 0.00 H new ATOM 0 HE1 TYR A 26 36.578 34.597 -7.966 1.00 0.00 H new ATOM 0 HE2 TYR A 26 40.322 32.667 -7.342 1.00 0.00 H new ATOM 0 HH TYR A 26 39.886 33.911 -9.110 1.00 0.00 H new ATOM 416 N THR A 27 38.227 29.063 -3.979 1.00 0.00 N ATOM 417 CA THR A 27 39.105 27.915 -4.347 1.00 0.00 C ATOM 418 C THR A 27 38.510 26.567 -3.776 1.00 0.00 C ATOM 419 O THR A 27 38.408 26.572 -2.542 1.00 0.00 O ATOM 420 CB THR A 27 40.605 28.157 -3.996 1.00 0.00 C ATOM 421 OG1 THR A 27 41.342 27.076 -4.547 1.00 0.00 O ATOM 422 CG2 THR A 27 41.064 28.314 -2.525 1.00 0.00 C ATOM 0 H THR A 27 38.525 29.530 -3.122 1.00 0.00 H new ATOM 0 HA THR A 27 39.109 27.821 -5.433 1.00 0.00 H new ATOM 0 HB THR A 27 40.784 29.151 -4.406 1.00 0.00 H new ATOM 0 HG1 THR A 27 42.294 27.194 -4.348 1.00 0.00 H new ATOM 0 HG21 THR A 27 42.142 28.474 -2.495 1.00 0.00 H new ATOM 0 HG22 THR A 27 40.558 29.168 -2.075 1.00 0.00 H new ATOM 0 HG23 THR A 27 40.816 27.410 -1.968 1.00 0.00 H new ATOM 430 N PRO A 28 38.152 25.422 -4.487 1.00 0.00 N ATOM 431 CA PRO A 28 37.513 24.233 -3.846 1.00 0.00 C ATOM 432 C PRO A 28 38.404 23.488 -2.816 1.00 0.00 C ATOM 433 O PRO A 28 39.606 23.336 -3.063 1.00 0.00 O ATOM 434 CB PRO A 28 37.129 23.317 -5.022 1.00 0.00 C ATOM 435 CG PRO A 28 36.971 24.267 -6.200 1.00 0.00 C ATOM 436 CD PRO A 28 38.071 25.295 -5.967 1.00 0.00 C ATOM 0 HA PRO A 28 36.660 24.550 -3.246 1.00 0.00 H new ATOM 0 HB2 PRO A 28 37.900 22.570 -5.213 1.00 0.00 H new ATOM 0 HB3 PRO A 28 36.204 22.776 -4.820 1.00 0.00 H new ATOM 0 HG2 PRO A 28 37.096 23.752 -7.152 1.00 0.00 H new ATOM 0 HG3 PRO A 28 35.984 24.729 -6.215 1.00 0.00 H new ATOM 0 HD2 PRO A 28 39.020 24.964 -6.390 1.00 0.00 H new ATOM 0 HD3 PRO A 28 37.829 26.249 -6.435 1.00 0.00 H new ATOM 444 N LYS A 29 37.790 23.042 -1.699 1.00 0.00 N ATOM 445 CA LYS A 29 38.482 22.313 -0.603 1.00 0.00 C ATOM 446 C LYS A 29 38.232 20.801 -0.872 1.00 0.00 C ATOM 447 O LYS A 29 37.076 20.360 -0.845 1.00 0.00 O ATOM 448 CB LYS A 29 37.911 22.817 0.755 1.00 0.00 C ATOM 449 CG LYS A 29 38.698 22.407 2.027 1.00 0.00 C ATOM 450 CD LYS A 29 38.074 22.912 3.346 1.00 0.00 C ATOM 451 CE LYS A 29 38.866 22.501 4.598 1.00 0.00 C ATOM 452 NZ LYS A 29 38.212 23.019 5.810 1.00 0.00 N ATOM 0 H LYS A 29 36.794 23.176 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 29 39.558 22.484 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 29 37.859 23.905 0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 29 36.889 22.452 0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 29 38.767 21.320 2.063 1.00 0.00 H new ATOM 0 HG3 LYS A 29 39.716 22.789 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 29 38.003 23.999 3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 29 37.057 22.528 3.427 1.00 0.00 H new ATOM 0 HE2 LYS A 29 38.937 21.415 4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 29 39.884 22.884 4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 38.758 22.734 6.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 38.167 24.057 5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 37.249 22.633 5.877 1.00 0.00 H new ATOM 466 N ALA A 30 39.324 20.054 -1.129 1.00 0.00 N ATOM 467 CA ALA A 30 39.280 18.600 -1.408 1.00 0.00 C ATOM 468 C ALA A 30 39.435 17.790 -0.120 1.00 0.00 C ATOM 469 O ALA A 30 40.379 18.042 0.663 1.00 0.00 O ATOM 470 CB ALA A 30 40.404 18.260 -2.386 1.00 0.00 C ATOM 471 OXT ALA A 30 38.601 16.888 0.112 1.00 0.00 O ATOM 0 H ALA A 30 40.267 20.442 -1.150 1.00 0.00 H new ATOM 0 HA ALA A 30 38.314 18.344 -1.843 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.387 17.192 -2.603 1.00 0.00 H new ATOM 0 HB2 ALA A 30 40.264 18.820 -3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.364 18.525 -1.943 1.00 0.00 H new TER 477 ALA A 30