USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 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+ 157:sc= 0.0561 (180deg=0.0014) 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= -0.0329 X(o=-0.033,f=-0.072) USER MOD Single : A 7 SER OG : rot 30:sc= 0.401 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 5:sc= 1.21 USER MOD Single : A 29 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 47.762 15.839 -17.017 1.00 0.00 N ATOM 2 CA PHE A 1 46.997 15.210 -15.909 1.00 0.00 C ATOM 3 C PHE A 1 46.908 16.134 -14.650 1.00 0.00 C ATOM 4 O PHE A 1 45.775 16.416 -14.246 1.00 0.00 O ATOM 5 CB PHE A 1 47.503 13.767 -15.613 1.00 0.00 C ATOM 6 CG PHE A 1 47.180 12.710 -16.694 1.00 0.00 C ATOM 7 CD1 PHE A 1 45.992 11.988 -16.651 1.00 0.00 C ATOM 8 CD2 PHE A 1 48.075 12.473 -17.732 1.00 0.00 C ATOM 9 CE1 PHE A 1 45.711 11.049 -17.623 1.00 0.00 C ATOM 10 CE2 PHE A 1 47.787 11.532 -18.700 1.00 0.00 C ATOM 11 CZ PHE A 1 46.607 10.820 -18.646 1.00 0.00 C ATOM 0 H1 PHE A 1 48.129 15.099 -17.649 1.00 0.00 H new ATOM 0 H2 PHE A 1 47.137 16.474 -17.553 1.00 0.00 H new ATOM 0 H3 PHE A 1 48.556 16.384 -16.625 1.00 0.00 H new ATOM 0 HA PHE A 1 45.964 15.095 -16.238 1.00 0.00 H new ATOM 0 HB2 PHE A 1 48.584 13.801 -15.476 1.00 0.00 H new ATOM 0 HB3 PHE A 1 47.072 13.437 -14.668 1.00 0.00 H new ATOM 0 HD1 PHE A 1 45.286 12.163 -15.853 1.00 0.00 H new ATOM 0 HD2 PHE A 1 49.000 13.028 -17.781 1.00 0.00 H new ATOM 0 HE1 PHE A 1 44.787 10.492 -17.582 1.00 0.00 H new ATOM 0 HE2 PHE A 1 48.488 11.353 -19.502 1.00 0.00 H new ATOM 0 HZ PHE A 1 46.385 10.084 -19.404 1.00 0.00 H new ATOM 23 N VAL A 2 48.038 16.595 -14.039 1.00 0.00 N ATOM 24 CA VAL A 2 48.048 17.481 -12.831 1.00 0.00 C ATOM 25 C VAL A 2 48.115 18.952 -13.359 1.00 0.00 C ATOM 26 O VAL A 2 49.095 19.299 -14.027 1.00 0.00 O ATOM 27 CB VAL A 2 49.159 17.037 -11.785 1.00 0.00 C ATOM 28 CG1 VAL A 2 50.663 17.163 -12.189 1.00 0.00 C ATOM 29 CG2 VAL A 2 48.961 17.646 -10.368 1.00 0.00 C ATOM 0 H VAL A 2 48.974 16.362 -14.371 1.00 0.00 H new ATOM 0 HA VAL A 2 47.141 17.395 -12.232 1.00 0.00 H new ATOM 0 HB VAL A 2 48.965 15.964 -11.777 1.00 0.00 H new ATOM 0 HG11 VAL A 2 51.291 16.820 -11.367 1.00 0.00 H new ATOM 0 HG12 VAL A 2 50.855 16.553 -13.071 1.00 0.00 H new ATOM 0 HG13 VAL A 2 50.894 18.205 -12.411 1.00 0.00 H new ATOM 0 HG21 VAL A 2 49.756 17.299 -9.708 1.00 0.00 H new ATOM 0 HG22 VAL A 2 48.992 18.734 -10.432 1.00 0.00 H new ATOM 0 HG23 VAL A 2 47.996 17.333 -9.969 1.00 0.00 H new ATOM 39 N ASN A 3 47.090 19.768 -13.035 1.00 0.00 N ATOM 40 CA ASN A 3 47.000 21.196 -13.455 1.00 0.00 C ATOM 41 C ASN A 3 47.588 22.063 -12.312 1.00 0.00 C ATOM 42 O ASN A 3 47.131 21.961 -11.166 1.00 0.00 O ATOM 43 CB ASN A 3 45.533 21.611 -13.743 1.00 0.00 C ATOM 44 CG ASN A 3 44.907 20.998 -15.013 1.00 0.00 C ATOM 45 OD1 ASN A 3 44.307 19.925 -14.960 1.00 0.00 O ATOM 46 ND2 ASN A 3 45.025 21.650 -16.161 1.00 0.00 N ATOM 0 H ASN A 3 46.296 19.461 -12.473 1.00 0.00 H new ATOM 0 HA ASN A 3 47.561 21.341 -14.378 1.00 0.00 H new ATOM 0 HB2 ASN A 3 44.920 21.332 -12.886 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.490 22.697 -13.826 1.00 0.00 H new ATOM 0 HD21 ASN A 3 44.616 21.263 -17.012 1.00 0.00 H new ATOM 0 HD22 ASN A 3 45.524 22.539 -16.194 1.00 0.00 H new ATOM 53 N GLN A 4 48.588 22.903 -12.652 1.00 0.00 N ATOM 54 CA GLN A 4 49.275 23.813 -11.688 1.00 0.00 C ATOM 55 C GLN A 4 48.594 25.202 -11.820 1.00 0.00 C ATOM 56 O GLN A 4 48.549 25.765 -12.923 1.00 0.00 O ATOM 57 CB GLN A 4 50.799 23.940 -11.981 1.00 0.00 C ATOM 58 CG GLN A 4 51.693 22.739 -11.593 1.00 0.00 C ATOM 59 CD GLN A 4 53.165 22.984 -11.944 1.00 0.00 C ATOM 60 OE1 GLN A 4 53.880 23.667 -11.212 1.00 0.00 O ATOM 61 NE2 GLN A 4 53.651 22.445 -13.052 1.00 0.00 N ATOM 0 H GLN A 4 48.949 22.976 -13.603 1.00 0.00 H new ATOM 0 HA GLN A 4 49.187 23.410 -10.679 1.00 0.00 H new ATOM 0 HB2 GLN A 4 50.924 24.124 -13.048 1.00 0.00 H new ATOM 0 HB3 GLN A 4 51.172 24.822 -11.459 1.00 0.00 H new ATOM 0 HG2 GLN A 4 51.602 22.549 -10.524 1.00 0.00 H new ATOM 0 HG3 GLN A 4 51.342 21.844 -12.107 1.00 0.00 H new ATOM 0 HE21 GLN A 4 53.049 21.881 -13.651 1.00 0.00 H new ATOM 0 HE22 GLN A 4 54.628 22.594 -13.306 1.00 0.00 H new ATOM 70 N HIS A 5 48.084 25.732 -10.686 1.00 0.00 N ATOM 71 CA HIS A 5 47.400 27.053 -10.612 1.00 0.00 C ATOM 72 C HIS A 5 47.934 27.767 -9.342 1.00 0.00 C ATOM 73 O HIS A 5 47.551 27.392 -8.227 1.00 0.00 O ATOM 74 CB HIS A 5 45.850 26.935 -10.683 1.00 0.00 C ATOM 75 CG HIS A 5 45.116 26.166 -9.586 1.00 0.00 C ATOM 76 ND1 HIS A 5 44.589 26.743 -8.444 1.00 0.00 N ATOM 77 CD2 HIS A 5 44.896 24.780 -9.584 1.00 0.00 C ATOM 78 CE1 HIS A 5 44.082 25.627 -7.832 1.00 0.00 C ATOM 79 NE2 HIS A 5 44.215 24.405 -8.438 1.00 0.00 N ATOM 0 H HIS A 5 48.133 25.255 -9.786 1.00 0.00 H new ATOM 0 HA HIS A 5 47.633 27.661 -11.486 1.00 0.00 H new ATOM 0 HB2 HIS A 5 45.443 27.946 -10.705 1.00 0.00 H new ATOM 0 HB3 HIS A 5 45.598 26.470 -11.636 1.00 0.00 H new ATOM 0 HD2 HIS A 5 45.212 24.103 -10.364 1.00 0.00 H new ATOM 0 HE1 HIS A 5 43.581 25.710 -6.879 1.00 0.00 H new ATOM 0 HE2 HIS A 5 43.902 23.483 -8.133 1.00 0.00 H new ATOM 88 N LEU A 6 48.831 28.758 -9.535 1.00 0.00 N ATOM 89 CA LEU A 6 49.450 29.551 -8.431 1.00 0.00 C ATOM 90 C LEU A 6 48.574 30.789 -8.086 1.00 0.00 C ATOM 91 O LEU A 6 48.033 31.434 -8.994 1.00 0.00 O ATOM 92 CB LEU A 6 50.950 29.890 -8.728 1.00 0.00 C ATOM 93 CG LEU A 6 51.415 30.768 -9.956 1.00 0.00 C ATOM 94 CD1 LEU A 6 51.186 32.291 -9.770 1.00 0.00 C ATOM 95 CD2 LEU A 6 52.898 30.511 -10.327 1.00 0.00 C ATOM 0 H LEU A 6 49.153 29.038 -10.462 1.00 0.00 H new ATOM 0 HA LEU A 6 49.475 28.938 -7.530 1.00 0.00 H new ATOM 0 HB2 LEU A 6 51.337 30.381 -7.835 1.00 0.00 H new ATOM 0 HB3 LEU A 6 51.469 28.936 -8.818 1.00 0.00 H new ATOM 0 HG LEU A 6 50.774 30.444 -10.776 1.00 0.00 H new ATOM 0 HD11 LEU A 6 51.532 32.822 -10.657 1.00 0.00 H new ATOM 0 HD12 LEU A 6 50.123 32.484 -9.623 1.00 0.00 H new ATOM 0 HD13 LEU A 6 51.742 32.639 -8.899 1.00 0.00 H new ATOM 0 HD21 LEU A 6 53.174 31.136 -11.176 1.00 0.00 H new ATOM 0 HD22 LEU A 6 53.534 30.754 -9.476 1.00 0.00 H new ATOM 0 HD23 LEU A 6 53.031 29.462 -10.590 1.00 0.00 H new ATOM 107 N SER A 7 48.458 31.100 -6.774 1.00 0.00 N ATOM 108 CA SER A 7 47.671 32.248 -6.255 1.00 0.00 C ATOM 109 C SER A 7 48.539 32.987 -5.209 1.00 0.00 C ATOM 110 O SER A 7 48.956 32.375 -4.216 1.00 0.00 O ATOM 111 CB SER A 7 46.355 31.748 -5.636 1.00 0.00 C ATOM 112 OG SER A 7 46.602 30.856 -4.556 1.00 0.00 O ATOM 0 H SER A 7 48.911 30.558 -6.038 1.00 0.00 H new ATOM 0 HA SER A 7 47.411 32.934 -7.061 1.00 0.00 H new ATOM 0 HB2 SER A 7 45.770 32.597 -5.283 1.00 0.00 H new ATOM 0 HB3 SER A 7 45.759 31.245 -6.398 1.00 0.00 H new ATOM 0 HG SER A 7 47.450 31.091 -4.125 1.00 0.00 H new ATOM 118 N GLY A 8 48.804 34.283 -5.464 1.00 0.00 N ATOM 119 CA GLY A 8 49.619 35.141 -4.572 1.00 0.00 C ATOM 120 C GLY A 8 48.822 35.808 -3.437 1.00 0.00 C ATOM 121 O GLY A 8 47.616 35.583 -3.267 1.00 0.00 O ATOM 0 H GLY A 8 48.461 34.768 -6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.416 34.539 -4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.097 35.917 -5.170 1.00 0.00 H new ATOM 125 N SER A 9 49.560 36.632 -2.672 1.00 0.00 N ATOM 126 CA SER A 9 49.011 37.396 -1.514 1.00 0.00 C ATOM 127 C SER A 9 48.114 38.626 -1.833 1.00 0.00 C ATOM 128 O SER A 9 47.165 38.823 -1.067 1.00 0.00 O ATOM 129 CB SER A 9 50.170 37.795 -0.591 1.00 0.00 C ATOM 130 OG SER A 9 51.032 38.710 -1.254 1.00 0.00 O ATOM 0 H SER A 9 50.554 36.794 -2.831 1.00 0.00 H new ATOM 0 HA SER A 9 48.315 36.710 -1.031 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.780 38.247 0.321 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.729 36.908 -0.293 1.00 0.00 H new ATOM 0 HG SER A 9 51.767 38.959 -0.656 1.00 0.00 H new ATOM 136 N HIS A 10 48.366 39.430 -2.907 1.00 0.00 N ATOM 137 CA HIS A 10 47.529 40.622 -3.286 1.00 0.00 C ATOM 138 C HIS A 10 45.991 40.355 -3.449 1.00 0.00 C ATOM 139 O HIS A 10 45.200 41.080 -2.829 1.00 0.00 O ATOM 140 CB HIS A 10 48.174 41.398 -4.466 1.00 0.00 C ATOM 141 CG HIS A 10 48.199 40.720 -5.833 1.00 0.00 C ATOM 142 ND1 HIS A 10 49.246 39.949 -6.305 1.00 0.00 N ATOM 143 CD2 HIS A 10 47.167 40.782 -6.782 1.00 0.00 C ATOM 144 CE1 HIS A 10 48.745 39.601 -7.532 1.00 0.00 C ATOM 145 NE2 HIS A 10 47.507 40.052 -7.908 1.00 0.00 N ATOM 0 H HIS A 10 49.153 39.275 -3.537 1.00 0.00 H new ATOM 0 HA HIS A 10 47.541 41.279 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 10 47.647 42.346 -4.572 1.00 0.00 H new ATOM 0 HB3 HIS A 10 49.202 41.634 -4.190 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.241 41.322 -6.652 1.00 0.00 H new ATOM 0 HE1 HIS A 10 49.322 38.976 -8.198 1.00 0.00 H new ATOM 0 HE2 HIS A 10 46.985 39.895 -8.770 1.00 0.00 H new ATOM 154 N LEU A 11 45.596 39.291 -4.208 1.00 0.00 N ATOM 155 CA LEU A 11 44.180 38.867 -4.410 1.00 0.00 C ATOM 156 C LEU A 11 43.571 38.421 -3.035 1.00 0.00 C ATOM 157 O LEU A 11 42.854 39.241 -2.465 1.00 0.00 O ATOM 158 CB LEU A 11 44.139 37.857 -5.626 1.00 0.00 C ATOM 159 CG LEU A 11 42.832 37.056 -5.979 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.676 37.930 -6.540 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.121 35.894 -6.963 1.00 0.00 C ATOM 0 H LEU A 11 46.262 38.697 -4.702 1.00 0.00 H new ATOM 0 HA LEU A 11 43.508 39.669 -4.715 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.417 38.421 -6.517 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.926 37.122 -5.456 1.00 0.00 H new ATOM 0 HG LEU A 11 42.493 36.657 -5.023 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.814 37.298 -6.756 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.398 38.683 -5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.004 38.423 -7.455 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.194 35.364 -7.183 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.538 36.295 -7.887 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.835 35.204 -6.512 1.00 0.00 H new ATOM 173 N VAL A 12 43.975 37.263 -2.450 1.00 0.00 N ATOM 174 CA VAL A 12 43.510 36.705 -1.117 1.00 0.00 C ATOM 175 C VAL A 12 43.515 37.745 0.054 1.00 0.00 C ATOM 176 O VAL A 12 42.761 37.508 1.002 1.00 0.00 O ATOM 177 CB VAL A 12 44.224 35.327 -0.738 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.482 34.507 0.363 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.564 34.326 -1.896 1.00 0.00 C ATOM 0 H VAL A 12 44.661 36.655 -2.898 1.00 0.00 H new ATOM 0 HA VAL A 12 42.456 36.469 -1.266 1.00 0.00 H new ATOM 0 HB VAL A 12 45.169 35.731 -0.376 1.00 0.00 H new ATOM 0 HG11 VAL A 12 44.030 33.586 0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 12 43.420 35.098 1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.477 34.263 0.020 1.00 0.00 H new ATOM 0 HG21 VAL A 12 45.045 33.440 -1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.646 34.036 -2.407 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.238 34.806 -2.606 1.00 0.00 H new ATOM 189 N GLU A 13 44.371 38.801 0.067 1.00 0.00 N ATOM 190 CA GLU A 13 44.303 39.875 1.102 1.00 0.00 C ATOM 191 C GLU A 13 43.057 40.764 0.737 1.00 0.00 C ATOM 192 O GLU A 13 42.072 40.557 1.431 1.00 0.00 O ATOM 193 CB GLU A 13 45.607 40.689 1.334 1.00 0.00 C ATOM 194 CG GLU A 13 46.794 39.949 1.982 1.00 0.00 C ATOM 195 CD GLU A 13 47.997 40.865 2.150 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.799 41.102 1.248 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.071 41.384 3.415 1.00 0.00 O ATOM 0 H GLU A 13 45.112 38.934 -0.621 1.00 0.00 H new ATOM 0 HA GLU A 13 44.186 39.409 2.081 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.937 41.079 0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.362 41.548 1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.494 39.559 2.954 1.00 0.00 H new ATOM 0 HG3 GLU A 13 47.070 39.093 1.366 1.00 0.00 H new ATOM 205 N ALA A 14 42.953 41.471 -0.423 1.00 0.00 N ATOM 206 CA ALA A 14 41.802 42.365 -0.803 1.00 0.00 C ATOM 207 C ALA A 14 40.313 42.054 -0.448 1.00 0.00 C ATOM 208 O ALA A 14 39.581 43.015 -0.186 1.00 0.00 O ATOM 209 CB ALA A 14 41.883 42.359 -2.353 1.00 0.00 C ATOM 0 H ALA A 14 43.678 41.440 -1.140 1.00 0.00 H new ATOM 0 HA ALA A 14 41.957 43.269 -0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.087 42.982 -2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.850 42.752 -2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.769 41.339 -2.719 1.00 0.00 H new ATOM 215 N LEU A 15 39.877 40.783 -0.437 1.00 0.00 N ATOM 216 CA LEU A 15 38.475 40.356 -0.125 1.00 0.00 C ATOM 217 C LEU A 15 38.017 40.379 1.340 1.00 0.00 C ATOM 218 O LEU A 15 36.844 40.640 1.628 1.00 0.00 O ATOM 219 CB LEU A 15 38.154 38.954 -0.805 1.00 0.00 C ATOM 220 CG LEU A 15 39.126 37.714 -0.883 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.146 37.899 -2.031 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.828 37.376 0.461 1.00 0.00 C ATOM 0 H LEU A 15 40.491 39.996 -0.647 1.00 0.00 H new ATOM 0 HA LEU A 15 37.877 41.155 -0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.252 38.589 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.886 39.182 -1.837 1.00 0.00 H new ATOM 0 HG LEU A 15 38.502 36.847 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.809 37.035 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.615 37.993 -2.978 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.734 38.800 -1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.479 36.512 0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.422 38.230 0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 15 39.076 37.148 1.217 1.00 0.00 H new ATOM 234 N TYR A 16 38.968 40.131 2.222 1.00 0.00 N ATOM 235 CA TYR A 16 38.854 40.165 3.697 1.00 0.00 C ATOM 236 C TYR A 16 37.978 41.286 4.405 1.00 0.00 C ATOM 237 O TYR A 16 37.354 41.030 5.439 1.00 0.00 O ATOM 238 CB TYR A 16 40.398 40.283 3.977 1.00 0.00 C ATOM 239 CG TYR A 16 41.173 41.672 3.867 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.953 42.640 2.872 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.289 41.827 4.670 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.819 43.703 2.705 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.143 42.902 4.519 1.00 0.00 C ATOM 244 CZ TYR A 16 42.912 43.838 3.534 1.00 0.00 C ATOM 245 OH TYR A 16 43.769 44.894 3.373 1.00 0.00 O ATOM 0 H TYR A 16 39.911 39.882 1.922 1.00 0.00 H new ATOM 0 HA TYR A 16 38.293 39.327 4.110 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.564 39.910 4.988 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.895 39.591 3.297 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.092 42.551 2.227 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.497 41.091 5.432 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.640 44.428 1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.994 43.009 5.175 1.00 0.00 H new ATOM 0 HH TYR A 16 44.485 44.839 4.040 1.00 0.00 H new ATOM 255 N LEU A 17 37.982 42.491 3.804 1.00 0.00 N ATOM 256 CA LEU A 17 37.298 43.728 4.218 1.00 0.00 C ATOM 257 C LEU A 17 35.794 43.785 3.813 1.00 0.00 C ATOM 258 O LEU A 17 34.965 43.982 4.708 1.00 0.00 O ATOM 259 CB LEU A 17 38.252 44.908 3.719 1.00 0.00 C ATOM 260 CG LEU A 17 39.058 45.822 4.709 1.00 0.00 C ATOM 261 CD1 LEU A 17 38.196 46.816 5.519 1.00 0.00 C ATOM 262 CD2 LEU A 17 40.085 45.104 5.625 1.00 0.00 C ATOM 0 H LEU A 17 38.509 42.635 2.943 1.00 0.00 H new ATOM 0 HA LEU A 17 37.176 43.810 5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 17 38.983 44.455 3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.635 45.573 3.115 1.00 0.00 H new ATOM 0 HG LEU A 17 39.653 46.405 4.006 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.838 47.404 6.175 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.669 47.481 4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.472 46.265 6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.578 45.837 6.263 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.569 44.372 6.246 1.00 0.00 H new ATOM 0 HD23 LEU A 17 40.830 44.598 5.010 1.00 0.00 H new ATOM 274 N VAL A 18 35.447 43.613 2.508 1.00 0.00 N ATOM 275 CA VAL A 18 34.033 43.629 1.985 1.00 0.00 C ATOM 276 C VAL A 18 33.385 42.212 2.274 1.00 0.00 C ATOM 277 O VAL A 18 32.378 42.193 2.990 1.00 0.00 O ATOM 278 CB VAL A 18 33.932 44.194 0.498 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.506 44.156 -0.136 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.481 45.645 0.301 1.00 0.00 C ATOM 0 H VAL A 18 36.140 43.457 1.775 1.00 0.00 H new ATOM 0 HA VAL A 18 33.419 44.355 2.518 1.00 0.00 H new ATOM 0 HB VAL A 18 34.577 43.484 -0.020 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.546 44.562 -1.147 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.151 43.126 -0.173 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.823 44.753 0.468 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.368 45.938 -0.743 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.923 46.334 0.934 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.536 45.675 0.574 1.00 0.00 H new ATOM 290 N SER A 19 33.938 41.088 1.743 1.00 0.00 N ATOM 291 CA SER A 19 33.403 39.712 1.958 1.00 0.00 C ATOM 292 C SER A 19 33.405 39.160 3.422 1.00 0.00 C ATOM 293 O SER A 19 32.379 38.580 3.796 1.00 0.00 O ATOM 294 CB SER A 19 34.109 38.756 0.975 1.00 0.00 C ATOM 295 OG SER A 19 33.828 39.123 -0.370 1.00 0.00 O ATOM 0 H SER A 19 34.769 41.109 1.152 1.00 0.00 H new ATOM 0 HA SER A 19 32.334 39.778 1.756 1.00 0.00 H new ATOM 0 HB2 SER A 19 35.185 38.779 1.147 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.780 37.733 1.155 1.00 0.00 H new ATOM 0 HG SER A 19 34.285 38.507 -0.980 1.00 0.00 H new ATOM 301 N GLY A 20 34.497 39.325 4.217 1.00 0.00 N ATOM 302 CA GLY A 20 34.575 38.838 5.614 1.00 0.00 C ATOM 303 C GLY A 20 35.052 37.376 5.687 1.00 0.00 C ATOM 304 O GLY A 20 34.543 36.527 4.944 1.00 0.00 O ATOM 0 H GLY A 20 35.344 39.799 3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.257 39.471 6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.595 38.924 6.084 1.00 0.00 H new ATOM 308 N GLU A 21 35.978 37.092 6.631 1.00 0.00 N ATOM 309 CA GLU A 21 36.583 35.730 6.865 1.00 0.00 C ATOM 310 C GLU A 21 35.640 34.478 6.804 1.00 0.00 C ATOM 311 O GLU A 21 36.098 33.446 6.302 1.00 0.00 O ATOM 312 CB GLU A 21 37.419 35.720 8.189 1.00 0.00 C ATOM 313 CG GLU A 21 38.769 36.480 8.236 1.00 0.00 C ATOM 314 CD GLU A 21 38.620 37.991 8.400 1.00 0.00 C ATOM 315 OE1 GLU A 21 38.460 38.764 7.457 1.00 0.00 O ATOM 316 OE2 GLU A 21 38.687 38.370 9.715 1.00 0.00 O ATOM 0 H GLU A 21 36.341 37.801 7.268 1.00 0.00 H new ATOM 0 HA GLU A 21 37.214 35.597 5.986 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.787 36.125 8.979 1.00 0.00 H new ATOM 0 HB3 GLU A 21 37.619 34.679 8.443 1.00 0.00 H new ATOM 0 HG2 GLU A 21 39.366 36.091 9.061 1.00 0.00 H new ATOM 0 HG3 GLU A 21 39.322 36.276 7.319 1.00 0.00 H new ATOM 324 N ARG A 22 34.378 34.577 7.290 1.00 0.00 N ATOM 325 CA ARG A 22 33.377 33.459 7.260 1.00 0.00 C ATOM 326 C ARG A 22 32.801 33.157 5.831 1.00 0.00 C ATOM 327 O ARG A 22 32.616 31.967 5.554 1.00 0.00 O ATOM 328 CB ARG A 22 32.220 33.685 8.286 1.00 0.00 C ATOM 329 CG ARG A 22 32.564 33.511 9.789 1.00 0.00 C ATOM 330 CD ARG A 22 31.392 33.793 10.739 1.00 0.00 C ATOM 331 NE ARG A 22 31.818 33.609 12.150 1.00 0.00 N ATOM 332 CZ ARG A 22 31.041 33.764 13.253 1.00 0.00 C ATOM 333 NH1 ARG A 22 29.744 34.106 13.266 1.00 0.00 N ATOM 334 NH2 ARG A 22 31.616 33.559 14.423 1.00 0.00 N ATOM 0 H ARG A 22 34.016 35.430 7.716 1.00 0.00 H new ATOM 0 HA ARG A 22 33.937 32.572 7.557 1.00 0.00 H new ATOM 0 HB2 ARG A 22 31.833 34.694 8.142 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.412 32.995 8.042 1.00 0.00 H new ATOM 0 HG2 ARG A 22 32.914 32.492 9.955 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.390 34.177 10.041 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.031 34.811 10.590 1.00 0.00 H new ATOM 0 HD3 ARG A 22 30.562 33.124 10.512 1.00 0.00 H new ATOM 0 HE ARG A 22 32.789 33.340 12.306 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.253 34.276 12.388 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.249 34.196 14.153 1.00 0.00 H new ATOM 0 HH21 ARG A 22 32.601 33.297 14.468 1.00 0.00 H new ATOM 0 HH22 ARG A 22 31.076 33.663 15.282 1.00 0.00 H new ATOM 348 N GLY A 23 32.511 34.173 4.975 1.00 0.00 N ATOM 349 CA GLY A 23 31.972 33.965 3.612 1.00 0.00 C ATOM 350 C GLY A 23 33.069 34.180 2.565 1.00 0.00 C ATOM 351 O GLY A 23 33.202 35.301 2.063 1.00 0.00 O ATOM 0 H GLY A 23 32.645 35.155 5.214 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.569 32.956 3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.148 34.655 3.431 1.00 0.00 H new ATOM 355 N PHE A 24 33.826 33.105 2.264 1.00 0.00 N ATOM 356 CA PHE A 24 34.933 33.128 1.276 1.00 0.00 C ATOM 357 C PHE A 24 34.348 32.538 -0.038 1.00 0.00 C ATOM 358 O PHE A 24 34.258 31.313 -0.193 1.00 0.00 O ATOM 359 CB PHE A 24 36.137 32.352 1.874 1.00 0.00 C ATOM 360 CG PHE A 24 37.439 32.436 1.046 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.366 33.448 1.277 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.710 31.488 0.064 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.534 33.506 0.543 1.00 0.00 C ATOM 364 CE2 PHE A 24 38.879 31.554 -0.668 1.00 0.00 C ATOM 365 CZ PHE A 24 39.791 32.561 -0.428 1.00 0.00 C ATOM 0 H PHE A 24 33.689 32.192 2.699 1.00 0.00 H new ATOM 0 HA PHE A 24 35.318 34.122 1.047 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.335 32.733 2.876 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.858 31.304 1.981 1.00 0.00 H new ATOM 0 HD1 PHE A 24 38.171 34.192 2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.001 30.696 -0.127 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.249 34.294 0.730 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.080 30.816 -1.430 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.706 32.609 -1.000 1.00 0.00 H new ATOM 375 N PHE A 25 33.918 33.442 -0.947 1.00 0.00 N ATOM 376 CA PHE A 25 33.323 33.082 -2.266 1.00 0.00 C ATOM 377 C PHE A 25 33.782 34.169 -3.270 1.00 0.00 C ATOM 378 O PHE A 25 33.508 35.358 -3.060 1.00 0.00 O ATOM 379 CB PHE A 25 31.770 33.010 -2.228 1.00 0.00 C ATOM 380 CG PHE A 25 31.195 31.819 -1.426 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.959 30.593 -2.040 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.909 31.959 -0.072 1.00 0.00 C ATOM 383 CE1 PHE A 25 30.451 29.534 -1.313 1.00 0.00 C ATOM 384 CE2 PHE A 25 30.402 30.896 0.648 1.00 0.00 C ATOM 385 CZ PHE A 25 30.174 29.684 0.029 1.00 0.00 C ATOM 0 H PHE A 25 33.972 34.449 -0.791 1.00 0.00 H new ATOM 0 HA PHE A 25 33.660 32.087 -2.556 1.00 0.00 H new ATOM 0 HB2 PHE A 25 31.388 33.937 -1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 25 31.398 32.954 -3.251 1.00 0.00 H new ATOM 0 HD1 PHE A 25 31.174 30.469 -3.091 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.085 32.905 0.419 1.00 0.00 H new ATOM 0 HE1 PHE A 25 30.270 28.586 -1.797 1.00 0.00 H new ATOM 0 HE2 PHE A 25 30.183 31.013 1.699 1.00 0.00 H new ATOM 0 HZ PHE A 25 29.779 28.854 0.595 1.00 0.00 H new ATOM 395 N TYR A 26 34.474 33.736 -4.345 1.00 0.00 N ATOM 396 CA TYR A 26 34.993 34.627 -5.417 1.00 0.00 C ATOM 397 C TYR A 26 34.599 33.946 -6.752 1.00 0.00 C ATOM 398 O TYR A 26 35.057 32.834 -7.038 1.00 0.00 O ATOM 399 CB TYR A 26 36.525 34.810 -5.257 1.00 0.00 C ATOM 400 CG TYR A 26 37.142 35.917 -6.142 1.00 0.00 C ATOM 401 CD1 TYR A 26 37.232 37.229 -5.684 1.00 0.00 C ATOM 402 CD2 TYR A 26 37.624 35.615 -7.412 1.00 0.00 C ATOM 403 CE1 TYR A 26 37.788 38.210 -6.480 1.00 0.00 C ATOM 404 CE2 TYR A 26 38.178 36.602 -8.202 1.00 0.00 C ATOM 405 CZ TYR A 26 38.260 37.899 -7.738 1.00 0.00 C ATOM 406 OH TYR A 26 38.815 38.874 -8.524 1.00 0.00 O ATOM 0 H TYR A 26 34.693 32.752 -4.499 1.00 0.00 H new ATOM 0 HA TYR A 26 34.573 35.632 -5.376 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.743 35.036 -4.213 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.016 33.864 -5.488 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.865 37.480 -4.700 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.564 34.602 -7.782 1.00 0.00 H new ATOM 0 HE1 TYR A 26 37.854 39.225 -6.116 1.00 0.00 H new ATOM 0 HE2 TYR A 26 38.549 36.358 -9.187 1.00 0.00 H new ATOM 0 HH TYR A 26 39.097 38.485 -9.378 1.00 0.00 H new ATOM 416 N THR A 27 33.744 34.631 -7.556 1.00 0.00 N ATOM 417 CA THR A 27 33.213 34.178 -8.893 1.00 0.00 C ATOM 418 C THR A 27 32.295 32.896 -8.752 1.00 0.00 C ATOM 419 O THR A 27 32.867 31.951 -8.193 1.00 0.00 O ATOM 420 CB THR A 27 34.233 33.957 -10.062 1.00 0.00 C ATOM 421 OG1 THR A 27 35.175 32.973 -9.663 1.00 0.00 O ATOM 422 CG2 THR A 27 35.002 35.198 -10.549 1.00 0.00 C ATOM 0 H THR A 27 33.385 35.549 -7.292 1.00 0.00 H new ATOM 0 HA THR A 27 32.643 35.054 -9.202 1.00 0.00 H new ATOM 0 HB THR A 27 33.621 33.653 -10.911 1.00 0.00 H new ATOM 0 HG1 THR A 27 34.920 32.611 -8.789 1.00 0.00 H new ATOM 0 HG21 THR A 27 35.675 34.915 -11.358 1.00 0.00 H new ATOM 0 HG22 THR A 27 34.295 35.946 -10.909 1.00 0.00 H new ATOM 0 HG23 THR A 27 35.581 35.614 -9.725 1.00 0.00 H new ATOM 430 N PRO A 28 30.985 32.733 -9.202 1.00 0.00 N ATOM 431 CA PRO A 28 30.196 31.496 -8.937 1.00 0.00 C ATOM 432 C PRO A 28 30.636 30.309 -9.847 1.00 0.00 C ATOM 433 O PRO A 28 30.591 30.444 -11.075 1.00 0.00 O ATOM 434 CB PRO A 28 28.738 31.939 -9.153 1.00 0.00 C ATOM 435 CG PRO A 28 28.786 33.120 -10.120 1.00 0.00 C ATOM 436 CD PRO A 28 30.113 33.791 -9.787 1.00 0.00 C ATOM 0 HA PRO A 28 30.347 31.099 -7.933 1.00 0.00 H new ATOM 0 HB2 PRO A 28 28.141 31.125 -9.564 1.00 0.00 H new ATOM 0 HB3 PRO A 28 28.276 32.228 -8.209 1.00 0.00 H new ATOM 0 HG2 PRO A 28 28.751 32.791 -11.159 1.00 0.00 H new ATOM 0 HG3 PRO A 28 27.944 33.797 -9.971 1.00 0.00 H new ATOM 0 HD2 PRO A 28 30.567 34.218 -10.681 1.00 0.00 H new ATOM 0 HD3 PRO A 28 29.968 34.609 -9.081 1.00 0.00 H new ATOM 444 N LYS A 29 31.063 29.194 -9.218 1.00 0.00 N ATOM 445 CA LYS A 29 31.522 27.965 -9.917 1.00 0.00 C ATOM 446 C LYS A 29 30.839 26.794 -9.162 1.00 0.00 C ATOM 447 O LYS A 29 31.144 26.564 -7.984 1.00 0.00 O ATOM 448 CB LYS A 29 33.082 27.898 -9.898 1.00 0.00 C ATOM 449 CG LYS A 29 33.799 26.839 -10.789 1.00 0.00 C ATOM 450 CD LYS A 29 33.873 25.375 -10.265 1.00 0.00 C ATOM 451 CE LYS A 29 34.962 25.015 -9.226 1.00 0.00 C ATOM 452 NZ LYS A 29 34.620 25.454 -7.860 1.00 0.00 N ATOM 0 H LYS A 29 31.101 29.116 -8.202 1.00 0.00 H new ATOM 0 HA LYS A 29 31.250 27.933 -10.972 1.00 0.00 H new ATOM 0 HB2 LYS A 29 33.458 28.880 -10.185 1.00 0.00 H new ATOM 0 HB3 LYS A 29 33.392 27.727 -8.867 1.00 0.00 H new ATOM 0 HG2 LYS A 29 33.298 26.823 -11.757 1.00 0.00 H new ATOM 0 HG3 LYS A 29 34.818 27.184 -10.963 1.00 0.00 H new ATOM 0 HD2 LYS A 29 32.905 25.130 -9.828 1.00 0.00 H new ATOM 0 HD3 LYS A 29 34.008 24.721 -11.127 1.00 0.00 H new ATOM 0 HE2 LYS A 29 35.116 23.936 -9.228 1.00 0.00 H new ATOM 0 HE3 LYS A 29 35.906 25.472 -9.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 35.207 24.939 -7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 34.796 26.475 -7.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 33.616 25.258 -7.674 1.00 0.00 H new ATOM 466 N ALA A 30 29.921 26.091 -9.857 1.00 0.00 N ATOM 467 CA ALA A 30 29.171 24.942 -9.298 1.00 0.00 C ATOM 468 C ALA A 30 29.894 23.628 -9.593 1.00 0.00 C ATOM 469 O ALA A 30 30.249 23.362 -10.764 1.00 0.00 O ATOM 470 CB ALA A 30 27.770 24.931 -9.909 1.00 0.00 C ATOM 471 OXT ALA A 30 30.112 22.848 -8.640 1.00 0.00 O ATOM 0 H ALA A 30 29.677 26.303 -10.824 1.00 0.00 H new ATOM 0 HA ALA A 30 29.101 25.044 -8.215 1.00 0.00 H new ATOM 0 HB1 ALA A 30 27.204 24.090 -9.507 1.00 0.00 H new ATOM 0 HB2 ALA A 30 27.259 25.862 -9.664 1.00 0.00 H new ATOM 0 HB3 ALA A 30 27.846 24.833 -10.992 1.00 0.00 H new TER 477 ALA A 30