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=-0.03) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 7 SER OG : rot 22:sc= 0.257 USER MOD Single : A 9 SER OG : rot -75:sc= 0.103 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 50.498 18.059 -8.014 1.00 0.00 N ATOM 2 CA PHE A 1 50.363 19.226 -7.125 1.00 0.00 C ATOM 3 C PHE A 1 50.946 18.782 -5.757 1.00 0.00 C ATOM 4 O PHE A 1 50.270 18.097 -4.979 1.00 0.00 O ATOM 5 CB PHE A 1 48.881 19.681 -7.104 1.00 0.00 C ATOM 6 CG PHE A 1 48.623 21.016 -6.370 1.00 0.00 C ATOM 7 CD1 PHE A 1 48.674 22.227 -7.055 1.00 0.00 C ATOM 8 CD2 PHE A 1 48.313 21.024 -5.014 1.00 0.00 C ATOM 9 CE1 PHE A 1 48.421 23.413 -6.396 1.00 0.00 C ATOM 10 CE2 PHE A 1 48.061 22.215 -4.362 1.00 0.00 C ATOM 11 CZ PHE A 1 48.113 23.408 -5.051 1.00 0.00 C ATOM 0 H1 PHE A 1 50.122 18.294 -8.955 1.00 0.00 H new ATOM 0 H2 PHE A 1 51.502 17.800 -8.097 1.00 0.00 H new ATOM 0 H3 PHE A 1 49.966 17.258 -7.619 1.00 0.00 H new ATOM 0 HA PHE A 1 50.912 20.108 -7.453 1.00 0.00 H new ATOM 0 HB2 PHE A 1 48.530 19.774 -8.132 1.00 0.00 H new ATOM 0 HB3 PHE A 1 48.283 18.902 -6.632 1.00 0.00 H new ATOM 0 HD1 PHE A 1 48.913 22.238 -8.108 1.00 0.00 H new ATOM 0 HD2 PHE A 1 48.269 20.093 -4.468 1.00 0.00 H new ATOM 0 HE1 PHE A 1 48.464 24.348 -6.935 1.00 0.00 H new ATOM 0 HE2 PHE A 1 47.822 22.212 -3.309 1.00 0.00 H new ATOM 0 HZ PHE A 1 47.913 24.337 -4.539 1.00 0.00 H new ATOM 23 N VAL A 2 52.224 19.153 -5.507 1.00 0.00 N ATOM 24 CA VAL A 2 52.979 18.824 -4.245 1.00 0.00 C ATOM 25 C VAL A 2 53.798 20.071 -3.745 1.00 0.00 C ATOM 26 O VAL A 2 53.495 20.586 -2.662 1.00 0.00 O ATOM 27 CB VAL A 2 53.693 17.396 -4.305 1.00 0.00 C ATOM 28 CG1 VAL A 2 54.887 17.242 -5.289 1.00 0.00 C ATOM 29 CG2 VAL A 2 54.086 16.819 -2.918 1.00 0.00 C ATOM 0 H VAL A 2 52.776 19.694 -6.172 1.00 0.00 H new ATOM 0 HA VAL A 2 52.288 18.651 -3.420 1.00 0.00 H new ATOM 0 HB VAL A 2 52.883 16.799 -4.725 1.00 0.00 H new ATOM 0 HG11 VAL A 2 55.279 16.226 -5.230 1.00 0.00 H new ATOM 0 HG12 VAL A 2 54.549 17.442 -6.306 1.00 0.00 H new ATOM 0 HG13 VAL A 2 55.672 17.950 -5.022 1.00 0.00 H new ATOM 0 HG21 VAL A 2 54.564 15.849 -3.050 1.00 0.00 H new ATOM 0 HG22 VAL A 2 54.778 17.500 -2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 2 53.192 16.702 -2.306 1.00 0.00 H new ATOM 39 N ASN A 3 54.799 20.517 -4.525 1.00 0.00 N ATOM 40 CA ASN A 3 55.681 21.685 -4.198 1.00 0.00 C ATOM 41 C ASN A 3 55.040 23.101 -4.314 1.00 0.00 C ATOM 42 O ASN A 3 55.358 23.948 -3.472 1.00 0.00 O ATOM 43 CB ASN A 3 57.026 21.599 -4.979 1.00 0.00 C ATOM 44 CG ASN A 3 57.981 20.465 -4.547 1.00 0.00 C ATOM 45 OD1 ASN A 3 57.929 19.362 -5.088 1.00 0.00 O ATOM 46 ND2 ASN A 3 58.859 20.704 -3.582 1.00 0.00 N ATOM 0 H ASN A 3 55.033 20.079 -5.416 1.00 0.00 H new ATOM 0 HA ASN A 3 55.864 21.585 -3.128 1.00 0.00 H new ATOM 0 HB2 ASN A 3 56.802 21.476 -6.039 1.00 0.00 H new ATOM 0 HB3 ASN A 3 57.549 22.550 -4.872 1.00 0.00 H new ATOM 0 HD21 ASN A 3 59.500 19.969 -3.282 1.00 0.00 H new ATOM 0 HD22 ASN A 3 58.894 21.623 -3.140 1.00 0.00 H new ATOM 53 N GLN A 4 54.184 23.344 -5.329 1.00 0.00 N ATOM 54 CA GLN A 4 53.501 24.643 -5.569 1.00 0.00 C ATOM 55 C GLN A 4 52.125 24.569 -4.850 1.00 0.00 C ATOM 56 O GLN A 4 51.304 23.710 -5.193 1.00 0.00 O ATOM 57 CB GLN A 4 53.392 24.864 -7.108 1.00 0.00 C ATOM 58 CG GLN A 4 52.988 26.272 -7.614 1.00 0.00 C ATOM 59 CD GLN A 4 54.110 27.323 -7.578 1.00 0.00 C ATOM 60 OE1 GLN A 4 54.896 27.440 -8.516 1.00 0.00 O ATOM 61 NE2 GLN A 4 54.208 28.098 -6.508 1.00 0.00 N ATOM 0 H GLN A 4 53.941 22.634 -6.019 1.00 0.00 H new ATOM 0 HA GLN A 4 54.046 25.499 -5.170 1.00 0.00 H new ATOM 0 HB2 GLN A 4 54.356 24.614 -7.550 1.00 0.00 H new ATOM 0 HB3 GLN A 4 52.668 24.149 -7.498 1.00 0.00 H new ATOM 0 HG2 GLN A 4 52.627 26.183 -8.639 1.00 0.00 H new ATOM 0 HG3 GLN A 4 52.154 26.632 -7.012 1.00 0.00 H new ATOM 0 HE21 GLN A 4 53.549 27.989 -5.737 1.00 0.00 H new ATOM 0 HE22 GLN A 4 54.943 28.803 -6.455 1.00 0.00 H new ATOM 70 N HIS A 5 51.912 25.474 -3.870 1.00 0.00 N ATOM 71 CA HIS A 5 50.661 25.559 -3.067 1.00 0.00 C ATOM 72 C HIS A 5 50.268 27.050 -2.949 1.00 0.00 C ATOM 73 O HIS A 5 51.045 27.836 -2.398 1.00 0.00 O ATOM 74 CB HIS A 5 50.784 24.853 -1.688 1.00 0.00 C ATOM 75 CG HIS A 5 51.836 25.335 -0.686 1.00 0.00 C ATOM 76 ND1 HIS A 5 53.081 24.756 -0.514 1.00 0.00 N ATOM 77 CD2 HIS A 5 51.679 26.430 0.177 1.00 0.00 C ATOM 78 CE1 HIS A 5 53.584 25.572 0.464 1.00 0.00 C ATOM 79 NE2 HIS A 5 52.819 26.603 0.943 1.00 0.00 N ATOM 0 H HIS A 5 52.606 26.174 -3.608 1.00 0.00 H new ATOM 0 HA HIS A 5 49.864 25.016 -3.575 1.00 0.00 H new ATOM 0 HB2 HIS A 5 49.812 24.920 -1.199 1.00 0.00 H new ATOM 0 HB3 HIS A 5 50.973 23.796 -1.878 1.00 0.00 H new ATOM 0 HD2 HIS A 5 50.796 27.049 0.235 1.00 0.00 H new ATOM 0 HE1 HIS A 5 54.577 25.404 0.855 1.00 0.00 H new ATOM 0 HE2 HIS A 5 53.029 27.299 1.659 1.00 0.00 H new ATOM 88 N LEU A 6 49.065 27.428 -3.461 1.00 0.00 N ATOM 89 CA LEU A 6 48.484 28.819 -3.454 1.00 0.00 C ATOM 90 C LEU A 6 49.358 29.815 -4.267 1.00 0.00 C ATOM 91 O LEU A 6 50.568 29.870 -4.023 1.00 0.00 O ATOM 92 CB LEU A 6 48.145 29.433 -2.046 1.00 0.00 C ATOM 93 CG LEU A 6 47.064 28.735 -1.140 1.00 0.00 C ATOM 94 CD1 LEU A 6 47.208 29.152 0.345 1.00 0.00 C ATOM 95 CD2 LEU A 6 45.593 28.955 -1.596 1.00 0.00 C ATOM 0 H LEU A 6 48.443 26.755 -3.909 1.00 0.00 H new ATOM 0 HA LEU A 6 47.518 28.676 -3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 6 49.073 29.475 -1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 6 47.823 30.462 -2.207 1.00 0.00 H new ATOM 0 HG LEU A 6 47.270 27.671 -1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 6 46.445 28.650 0.940 1.00 0.00 H new ATOM 0 HD12 LEU A 6 48.196 28.868 0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 6 47.085 30.231 0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 6 44.919 28.438 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 6 45.366 30.021 -1.592 1.00 0.00 H new ATOM 0 HD23 LEU A 6 45.461 28.560 -2.603 1.00 0.00 H new ATOM 107 N SER A 7 48.734 30.572 -5.196 1.00 0.00 N ATOM 108 CA SER A 7 49.423 31.569 -6.055 1.00 0.00 C ATOM 109 C SER A 7 48.630 32.896 -6.032 1.00 0.00 C ATOM 110 O SER A 7 47.422 32.892 -6.304 1.00 0.00 O ATOM 111 CB SER A 7 49.525 31.031 -7.491 1.00 0.00 C ATOM 112 OG SER A 7 48.239 30.781 -8.044 1.00 0.00 O ATOM 0 H SER A 7 47.732 30.510 -5.375 1.00 0.00 H new ATOM 0 HA SER A 7 50.430 31.749 -5.678 1.00 0.00 H new ATOM 0 HB2 SER A 7 50.057 31.750 -8.114 1.00 0.00 H new ATOM 0 HB3 SER A 7 50.110 30.111 -7.496 1.00 0.00 H new ATOM 0 HG SER A 7 47.568 31.312 -7.565 1.00 0.00 H new ATOM 118 N GLY A 8 49.329 34.004 -5.711 1.00 0.00 N ATOM 119 CA GLY A 8 48.737 35.360 -5.648 1.00 0.00 C ATOM 120 C GLY A 8 48.110 35.678 -4.284 1.00 0.00 C ATOM 121 O GLY A 8 46.892 35.530 -4.139 1.00 0.00 O ATOM 0 H GLY A 8 50.324 33.985 -5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 8 49.509 36.098 -5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 8 47.976 35.454 -6.422 1.00 0.00 H new ATOM 125 N SER A 9 48.953 36.108 -3.324 1.00 0.00 N ATOM 126 CA SER A 9 48.515 36.475 -1.946 1.00 0.00 C ATOM 127 C SER A 9 47.887 37.895 -1.804 1.00 0.00 C ATOM 128 O SER A 9 46.884 37.983 -1.087 1.00 0.00 O ATOM 129 CB SER A 9 49.691 36.253 -0.979 1.00 0.00 C ATOM 130 OG SER A 9 49.277 36.471 0.363 1.00 0.00 O ATOM 0 H SER A 9 49.956 36.213 -3.473 1.00 0.00 H new ATOM 0 HA SER A 9 47.686 35.816 -1.688 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.073 35.238 -1.088 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.508 36.930 -1.229 1.00 0.00 H new ATOM 0 HG SER A 9 49.182 37.433 0.524 1.00 0.00 H new ATOM 136 N HIS A 10 48.419 38.977 -2.451 1.00 0.00 N ATOM 137 CA HIS A 10 47.852 40.371 -2.378 1.00 0.00 C ATOM 138 C HIS A 10 46.337 40.482 -2.777 1.00 0.00 C ATOM 139 O HIS A 10 45.583 41.108 -2.019 1.00 0.00 O ATOM 140 CB HIS A 10 48.746 41.380 -3.153 1.00 0.00 C ATOM 141 CG HIS A 10 50.090 41.697 -2.510 1.00 0.00 C ATOM 142 ND1 HIS A 10 51.282 41.078 -2.844 1.00 0.00 N ATOM 143 CD2 HIS A 10 50.301 42.665 -1.515 1.00 0.00 C ATOM 144 CE1 HIS A 10 52.134 41.742 -2.000 1.00 0.00 C ATOM 145 NE2 HIS A 10 51.639 42.709 -1.164 1.00 0.00 N ATOM 0 H HIS A 10 49.251 38.912 -3.038 1.00 0.00 H new ATOM 0 HA HIS A 10 47.870 40.642 -1.322 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.926 40.985 -4.153 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.192 42.311 -3.273 1.00 0.00 H new ATOM 0 HD2 HIS A 10 49.529 43.286 -1.085 1.00 0.00 H new ATOM 0 HE1 HIS A 10 53.188 41.505 -1.994 1.00 0.00 H new ATOM 0 HE2 HIS A 10 52.119 43.293 -0.480 1.00 0.00 H new ATOM 154 N LEU A 11 45.896 39.832 -3.896 1.00 0.00 N ATOM 155 CA LEU A 11 44.478 39.794 -4.359 1.00 0.00 C ATOM 156 C LEU A 11 43.603 39.056 -3.286 1.00 0.00 C ATOM 157 O LEU A 11 42.945 39.775 -2.536 1.00 0.00 O ATOM 158 CB LEU A 11 44.463 39.265 -5.850 1.00 0.00 C ATOM 159 CG LEU A 11 43.116 38.893 -6.572 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.201 40.108 -6.891 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.368 38.084 -7.870 1.00 0.00 C ATOM 0 H LEU A 11 46.526 39.314 -4.508 1.00 0.00 H new ATOM 0 HA LEU A 11 43.998 40.770 -4.424 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.952 40.024 -6.461 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.094 38.377 -5.878 1.00 0.00 H new ATOM 0 HG LEU A 11 42.582 38.277 -5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.295 39.761 -7.388 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.934 40.616 -5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.731 40.801 -7.545 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.414 37.845 -8.341 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.973 38.676 -8.556 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.894 37.161 -7.627 1.00 0.00 H new ATOM 173 N VAL A 12 43.722 37.715 -3.105 1.00 0.00 N ATOM 174 CA VAL A 12 42.972 36.863 -2.096 1.00 0.00 C ATOM 175 C VAL A 12 42.970 37.447 -0.641 1.00 0.00 C ATOM 176 O VAL A 12 42.041 37.089 0.088 1.00 0.00 O ATOM 177 CB VAL A 12 43.388 35.323 -2.160 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.387 34.359 -1.449 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.693 34.700 -3.566 1.00 0.00 C ATOM 0 H VAL A 12 44.363 37.159 -3.671 1.00 0.00 H new ATOM 0 HA VAL A 12 41.928 36.906 -2.406 1.00 0.00 H new ATOM 0 HB VAL A 12 44.334 35.390 -1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 12 42.744 33.333 -1.539 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.311 34.626 -0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.406 34.444 -1.916 1.00 0.00 H new ATOM 0 HG21 VAL A 12 43.961 33.650 -3.448 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.809 34.780 -4.199 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.521 35.236 -4.029 1.00 0.00 H new ATOM 189 N GLU A 13 43.978 38.237 -0.184 1.00 0.00 N ATOM 190 CA GLU A 13 43.928 38.905 1.151 1.00 0.00 C ATOM 191 C GLU A 13 42.914 40.103 1.024 1.00 0.00 C ATOM 192 O GLU A 13 41.831 39.911 1.559 1.00 0.00 O ATOM 193 CB GLU A 13 45.295 39.320 1.765 1.00 0.00 C ATOM 194 CG GLU A 13 46.245 38.188 2.204 1.00 0.00 C ATOM 195 CD GLU A 13 47.539 38.738 2.786 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.585 38.833 2.146 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.393 39.109 4.097 1.00 0.00 O ATOM 0 H GLU A 13 44.829 38.428 -0.713 1.00 0.00 H new ATOM 0 HA GLU A 13 43.589 38.172 1.883 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.819 39.937 1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.098 39.950 2.632 1.00 0.00 H new ATOM 0 HG2 GLU A 13 45.748 37.562 2.946 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.472 37.550 1.350 1.00 0.00 H new ATOM 205 N ALA A 14 43.088 41.141 0.159 1.00 0.00 N ATOM 206 CA ALA A 14 42.169 42.325 0.021 1.00 0.00 C ATOM 207 C ALA A 14 40.614 42.221 0.149 1.00 0.00 C ATOM 208 O ALA A 14 40.023 43.159 0.695 1.00 0.00 O ATOM 209 CB ALA A 14 42.455 42.797 -1.430 1.00 0.00 C ATOM 0 H ALA A 14 43.884 41.186 -0.477 1.00 0.00 H new ATOM 0 HA ALA A 14 42.396 42.949 0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.839 43.667 -1.658 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.508 43.063 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.219 41.993 -2.127 1.00 0.00 H new ATOM 215 N LEU A 15 39.982 41.135 -0.328 1.00 0.00 N ATOM 216 CA LEU A 15 38.500 40.914 -0.293 1.00 0.00 C ATOM 217 C LEU A 15 37.842 40.531 1.035 1.00 0.00 C ATOM 218 O LEU A 15 36.689 40.898 1.294 1.00 0.00 O ATOM 219 CB LEU A 15 38.061 39.923 -1.457 1.00 0.00 C ATOM 220 CG LEU A 15 38.809 38.603 -1.886 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.022 38.933 -2.785 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.206 37.684 -0.697 1.00 0.00 C ATOM 0 H LEU A 15 40.486 40.361 -0.761 1.00 0.00 H new ATOM 0 HA LEU A 15 38.108 41.919 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.043 39.618 -1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.005 40.534 -2.358 1.00 0.00 H new ATOM 0 HG LEU A 15 38.091 38.020 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.525 38.009 -3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.681 39.452 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.717 39.571 -2.239 1.00 0.00 H new ATOM 0 HD21 LEU A 15 39.716 36.798 -1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 15 39.872 38.226 -0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.310 37.383 -0.155 1.00 0.00 H new ATOM 234 N TYR A 16 38.606 39.824 1.849 1.00 0.00 N ATOM 235 CA TYR A 16 38.280 39.387 3.225 1.00 0.00 C ATOM 236 C TYR A 16 37.500 40.363 4.210 1.00 0.00 C ATOM 237 O TYR A 16 36.738 39.904 5.064 1.00 0.00 O ATOM 238 CB TYR A 16 39.761 39.088 3.659 1.00 0.00 C ATOM 239 CG TYR A 16 40.740 40.241 4.150 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.815 41.525 3.585 1.00 0.00 C ATOM 241 CD2 TYR A 16 41.701 39.896 5.083 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.768 42.430 4.007 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.656 40.800 5.502 1.00 0.00 C ATOM 244 CZ TYR A 16 42.687 42.070 4.969 1.00 0.00 C ATOM 245 OH TYR A 16 43.641 42.964 5.377 1.00 0.00 O ATOM 0 H TYR A 16 39.534 39.512 1.563 1.00 0.00 H new ATOM 0 HA TYR A 16 37.536 38.591 3.263 1.00 0.00 H new ATOM 0 HB2 TYR A 16 39.712 38.353 4.462 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.246 38.602 2.812 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.118 41.808 2.810 1.00 0.00 H new ATOM 0 HD2 TYR A 16 41.704 38.897 5.493 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.794 43.423 3.582 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.380 40.511 6.249 1.00 0.00 H new ATOM 0 HH TYR A 16 44.207 42.549 6.061 1.00 0.00 H new ATOM 255 N LEU A 17 37.734 41.680 4.038 1.00 0.00 N ATOM 256 CA LEU A 17 37.194 42.814 4.812 1.00 0.00 C ATOM 257 C LEU A 17 35.748 43.234 4.400 1.00 0.00 C ATOM 258 O LEU A 17 34.893 43.300 5.289 1.00 0.00 O ATOM 259 CB LEU A 17 38.328 43.932 4.731 1.00 0.00 C ATOM 260 CG LEU A 17 38.860 44.570 6.066 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.758 43.615 6.911 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.636 45.883 5.793 1.00 0.00 C ATOM 0 H LEU A 17 38.355 42.002 3.295 1.00 0.00 H new ATOM 0 HA LEU A 17 37.006 42.563 5.856 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.181 43.499 4.209 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.950 44.741 4.106 1.00 0.00 H new ATOM 0 HG LEU A 17 37.965 44.777 6.652 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.085 44.128 7.815 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.188 42.727 7.184 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.629 43.322 6.325 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.990 46.299 6.736 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.488 45.674 5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.976 46.601 5.305 1.00 0.00 H new ATOM 274 N VAL A 18 35.483 43.511 3.094 1.00 0.00 N ATOM 275 CA VAL A 18 34.138 43.923 2.556 1.00 0.00 C ATOM 276 C VAL A 18 33.233 42.639 2.371 1.00 0.00 C ATOM 277 O VAL A 18 32.136 42.646 2.941 1.00 0.00 O ATOM 278 CB VAL A 18 34.256 44.901 1.302 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.903 45.319 0.643 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.059 46.218 1.557 1.00 0.00 C ATOM 0 H VAL A 18 36.199 43.457 2.370 1.00 0.00 H new ATOM 0 HA VAL A 18 33.615 44.548 3.279 1.00 0.00 H new ATOM 0 HB VAL A 18 34.809 44.257 0.618 1.00 0.00 H new ATOM 0 HG11 VAL A 18 33.098 45.983 -0.199 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.380 44.430 0.290 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.285 45.836 1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.081 46.813 0.644 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.578 46.789 2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 18 36.078 45.971 1.854 1.00 0.00 H new ATOM 290 N SER A 19 33.663 41.599 1.605 1.00 0.00 N ATOM 291 CA SER A 19 32.864 40.364 1.354 1.00 0.00 C ATOM 292 C SER A 19 32.484 39.479 2.588 1.00 0.00 C ATOM 293 O SER A 19 31.302 39.124 2.664 1.00 0.00 O ATOM 294 CB SER A 19 33.547 39.566 0.225 1.00 0.00 C ATOM 295 OG SER A 19 32.734 38.466 -0.164 1.00 0.00 O ATOM 0 H SER A 19 34.573 41.592 1.144 1.00 0.00 H new ATOM 0 HA SER A 19 31.874 40.707 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.726 40.216 -0.632 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.520 39.207 0.561 1.00 0.00 H new ATOM 0 HG SER A 19 33.178 37.969 -0.882 1.00 0.00 H new ATOM 301 N GLY A 20 33.423 39.131 3.507 1.00 0.00 N ATOM 302 CA GLY A 20 33.114 38.301 4.690 1.00 0.00 C ATOM 303 C GLY A 20 34.376 37.635 5.248 1.00 0.00 C ATOM 304 O GLY A 20 34.870 36.681 4.634 1.00 0.00 O ATOM 0 H GLY A 20 34.401 39.416 3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 20 32.655 38.920 5.461 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.386 37.536 4.420 1.00 0.00 H new ATOM 308 N GLU A 21 34.843 38.112 6.429 1.00 0.00 N ATOM 309 CA GLU A 21 36.062 37.602 7.159 1.00 0.00 C ATOM 310 C GLU A 21 36.329 36.051 7.100 1.00 0.00 C ATOM 311 O GLU A 21 37.483 35.676 6.867 1.00 0.00 O ATOM 312 CB GLU A 21 36.040 38.201 8.605 1.00 0.00 C ATOM 313 CG GLU A 21 37.382 38.252 9.370 1.00 0.00 C ATOM 314 CD GLU A 21 37.216 38.803 10.781 1.00 0.00 C ATOM 315 OE1 GLU A 21 36.884 38.113 11.743 1.00 0.00 O ATOM 316 OE2 GLU A 21 37.478 40.146 10.839 1.00 0.00 O ATOM 0 H GLU A 21 34.383 38.878 6.922 1.00 0.00 H new ATOM 0 HA GLU A 21 36.939 37.957 6.617 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.647 39.216 8.544 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.334 37.621 9.200 1.00 0.00 H new ATOM 0 HG2 GLU A 21 37.809 37.250 9.420 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.089 38.872 8.820 1.00 0.00 H new ATOM 324 N ARG A 22 35.286 35.211 7.296 1.00 0.00 N ATOM 325 CA ARG A 22 35.391 33.723 7.196 1.00 0.00 C ATOM 326 C ARG A 22 34.290 33.223 6.192 1.00 0.00 C ATOM 327 O ARG A 22 33.354 32.505 6.576 1.00 0.00 O ATOM 328 CB ARG A 22 35.355 33.053 8.611 1.00 0.00 C ATOM 329 CG ARG A 22 36.595 33.167 9.544 1.00 0.00 C ATOM 330 CD ARG A 22 37.766 32.204 9.263 1.00 0.00 C ATOM 331 NE ARG A 22 38.869 32.426 10.233 1.00 0.00 N ATOM 332 CZ ARG A 22 40.041 31.743 10.289 1.00 0.00 C ATOM 333 NH1 ARG A 22 40.412 30.741 9.477 1.00 0.00 N ATOM 334 NH2 ARG A 22 40.896 32.098 11.229 1.00 0.00 N ATOM 0 H ARG A 22 34.348 35.537 7.528 1.00 0.00 H new ATOM 0 HA ARG A 22 36.357 33.420 6.792 1.00 0.00 H new ATOM 0 HB2 ARG A 22 34.503 33.469 9.148 1.00 0.00 H new ATOM 0 HB3 ARG A 22 35.152 31.992 8.465 1.00 0.00 H new ATOM 0 HG2 ARG A 22 36.973 34.188 9.484 1.00 0.00 H new ATOM 0 HG3 ARG A 22 36.264 33.009 10.570 1.00 0.00 H new ATOM 0 HD2 ARG A 22 37.419 31.173 9.328 1.00 0.00 H new ATOM 0 HD3 ARG A 22 38.132 32.354 8.247 1.00 0.00 H new ATOM 0 HE ARG A 22 38.733 33.163 10.924 1.00 0.00 H new ATOM 0 HH11 ARG A 22 39.787 30.429 8.733 1.00 0.00 H new ATOM 0 HH12 ARG A 22 41.319 30.291 9.603 1.00 0.00 H new ATOM 0 HH21 ARG A 22 40.662 32.855 11.872 1.00 0.00 H new ATOM 0 HH22 ARG A 22 41.791 31.616 11.313 1.00 0.00 H new ATOM 348 N GLY A 23 34.438 33.606 4.897 1.00 0.00 N ATOM 349 CA GLY A 23 33.492 33.218 3.834 1.00 0.00 C ATOM 350 C GLY A 23 33.997 33.701 2.471 1.00 0.00 C ATOM 351 O GLY A 23 33.659 34.819 2.070 1.00 0.00 O ATOM 0 H GLY A 23 35.210 34.186 4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 23 33.372 32.135 3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.510 33.645 4.038 1.00 0.00 H new ATOM 355 N PHE A 24 34.793 32.848 1.795 1.00 0.00 N ATOM 356 CA PHE A 24 35.380 33.144 0.458 1.00 0.00 C ATOM 357 C PHE A 24 34.420 32.591 -0.626 1.00 0.00 C ATOM 358 O PHE A 24 34.070 31.404 -0.590 1.00 0.00 O ATOM 359 CB PHE A 24 36.782 32.493 0.312 1.00 0.00 C ATOM 360 CG PHE A 24 37.910 33.164 1.131 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.184 32.744 2.428 1.00 0.00 C ATOM 362 CD2 PHE A 24 38.670 34.193 0.583 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.194 33.341 3.157 1.00 0.00 C ATOM 364 CE2 PHE A 24 39.681 34.782 1.316 1.00 0.00 C ATOM 365 CZ PHE A 24 39.942 34.359 2.602 1.00 0.00 C ATOM 0 H PHE A 24 35.052 31.930 2.156 1.00 0.00 H new ATOM 0 HA PHE A 24 35.502 34.221 0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.712 31.447 0.610 1.00 0.00 H new ATOM 0 HB3 PHE A 24 37.063 32.506 -0.741 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.604 31.946 2.868 1.00 0.00 H new ATOM 0 HD2 PHE A 24 38.468 34.533 -0.422 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.399 33.010 4.164 1.00 0.00 H new ATOM 0 HE2 PHE A 24 40.269 35.576 0.881 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.731 34.824 3.174 1.00 0.00 H new ATOM 375 N PHE A 25 34.025 33.466 -1.574 1.00 0.00 N ATOM 376 CA PHE A 25 33.116 33.123 -2.695 1.00 0.00 C ATOM 377 C PHE A 25 33.851 33.629 -3.961 1.00 0.00 C ATOM 378 O PHE A 25 33.927 34.842 -4.195 1.00 0.00 O ATOM 379 CB PHE A 25 31.729 33.772 -2.449 1.00 0.00 C ATOM 380 CG PHE A 25 30.628 33.345 -3.447 1.00 0.00 C ATOM 381 CD1 PHE A 25 29.828 32.234 -3.193 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.414 34.074 -4.612 1.00 0.00 C ATOM 383 CE1 PHE A 25 28.843 31.864 -4.087 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.427 33.698 -5.501 1.00 0.00 C ATOM 385 CZ PHE A 25 28.641 32.595 -5.239 1.00 0.00 C ATOM 0 H PHE A 25 34.329 34.440 -1.586 1.00 0.00 H new ATOM 0 HA PHE A 25 32.906 32.059 -2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 25 31.401 33.524 -1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 25 31.838 34.856 -2.491 1.00 0.00 H new ATOM 0 HD1 PHE A 25 29.979 31.658 -2.292 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.024 34.940 -4.823 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.229 30.999 -3.884 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.270 34.269 -6.404 1.00 0.00 H new ATOM 0 HZ PHE A 25 27.868 32.304 -5.935 1.00 0.00 H new ATOM 395 N TYR A 26 34.418 32.679 -4.737 1.00 0.00 N ATOM 396 CA TYR A 26 35.176 32.958 -6.000 1.00 0.00 C ATOM 397 C TYR A 26 34.664 32.107 -7.208 1.00 0.00 C ATOM 398 O TYR A 26 34.287 32.698 -8.227 1.00 0.00 O ATOM 399 CB TYR A 26 36.712 32.911 -5.716 1.00 0.00 C ATOM 400 CG TYR A 26 37.601 33.497 -6.835 1.00 0.00 C ATOM 401 CD1 TYR A 26 37.942 34.846 -6.837 1.00 0.00 C ATOM 402 CD2 TYR A 26 38.069 32.682 -7.861 1.00 0.00 C ATOM 403 CE1 TYR A 26 38.736 35.363 -7.842 1.00 0.00 C ATOM 404 CE2 TYR A 26 38.861 33.207 -8.862 1.00 0.00 C ATOM 405 CZ TYR A 26 39.195 34.546 -8.853 1.00 0.00 C ATOM 406 OH TYR A 26 39.982 35.063 -9.849 1.00 0.00 O ATOM 0 H TYR A 26 34.368 31.685 -4.512 1.00 0.00 H new ATOM 0 HA TYR A 26 34.976 33.975 -6.337 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.912 33.454 -4.792 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.003 31.874 -5.547 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.584 35.492 -6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.811 31.633 -7.874 1.00 0.00 H new ATOM 0 HE1 TYR A 26 38.998 36.411 -7.836 1.00 0.00 H new ATOM 0 HE2 TYR A 26 39.221 32.568 -9.655 1.00 0.00 H new ATOM 0 HH TYR A 26 40.219 34.352 -10.481 1.00 0.00 H new ATOM 416 N THR A 27 34.663 30.762 -7.089 1.00 0.00 N ATOM 417 CA THR A 27 34.210 29.804 -8.142 1.00 0.00 C ATOM 418 C THR A 27 33.351 28.648 -7.486 1.00 0.00 C ATOM 419 O THR A 27 33.955 28.041 -6.593 1.00 0.00 O ATOM 420 CB THR A 27 35.357 29.293 -9.068 1.00 0.00 C ATOM 421 OG1 THR A 27 34.750 28.540 -10.108 1.00 0.00 O ATOM 422 CG2 THR A 27 36.513 28.438 -8.498 1.00 0.00 C ATOM 0 H THR A 27 34.983 30.293 -6.242 1.00 0.00 H new ATOM 0 HA THR A 27 33.562 30.349 -8.829 1.00 0.00 H new ATOM 0 HB THR A 27 35.864 30.216 -9.349 1.00 0.00 H new ATOM 0 HG1 THR A 27 35.442 28.202 -10.714 1.00 0.00 H new ATOM 0 HG21 THR A 27 37.207 28.183 -9.299 1.00 0.00 H new ATOM 0 HG22 THR A 27 37.039 29.004 -7.729 1.00 0.00 H new ATOM 0 HG23 THR A 27 36.109 27.523 -8.064 1.00 0.00 H new ATOM 430 N PRO A 28 32.067 28.234 -7.840 1.00 0.00 N ATOM 431 CA PRO A 28 31.318 27.170 -7.103 1.00 0.00 C ATOM 432 C PRO A 28 31.956 25.756 -7.170 1.00 0.00 C ATOM 433 O PRO A 28 32.463 25.377 -8.231 1.00 0.00 O ATOM 434 CB PRO A 28 29.911 27.181 -7.730 1.00 0.00 C ATOM 435 CG PRO A 28 29.757 28.589 -8.284 1.00 0.00 C ATOM 436 CD PRO A 28 31.153 28.915 -8.795 1.00 0.00 C ATOM 0 HA PRO A 28 31.320 27.387 -6.035 1.00 0.00 H new ATOM 0 HB2 PRO A 28 29.820 26.432 -8.517 1.00 0.00 H new ATOM 0 HB3 PRO A 28 29.143 26.959 -6.989 1.00 0.00 H new ATOM 0 HG2 PRO A 28 29.016 28.629 -9.083 1.00 0.00 H new ATOM 0 HG3 PRO A 28 29.435 29.291 -7.515 1.00 0.00 H new ATOM 0 HD2 PRO A 28 31.299 28.551 -9.812 1.00 0.00 H new ATOM 0 HD3 PRO A 28 31.328 29.991 -8.813 1.00 0.00 H new ATOM 444 N LYS A 29 31.905 25.016 -6.042 1.00 0.00 N ATOM 445 CA LYS A 29 32.464 23.643 -5.921 1.00 0.00 C ATOM 446 C LYS A 29 31.305 22.797 -5.323 1.00 0.00 C ATOM 447 O LYS A 29 30.898 23.036 -4.179 1.00 0.00 O ATOM 448 CB LYS A 29 33.740 23.704 -5.031 1.00 0.00 C ATOM 449 CG LYS A 29 34.619 22.428 -5.006 1.00 0.00 C ATOM 450 CD LYS A 29 35.852 22.518 -4.076 1.00 0.00 C ATOM 451 CE LYS A 29 36.742 21.259 -4.013 1.00 0.00 C ATOM 452 NZ LYS A 29 37.660 21.113 -5.162 1.00 0.00 N ATOM 0 H LYS A 29 31.473 25.352 -5.181 1.00 0.00 H new ATOM 0 HA LYS A 29 32.788 23.194 -6.860 1.00 0.00 H new ATOM 0 HB2 LYS A 29 34.355 24.537 -5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 29 33.434 23.930 -4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 29 34.004 21.584 -4.693 1.00 0.00 H new ATOM 0 HG3 LYS A 29 34.959 22.216 -6.020 1.00 0.00 H new ATOM 0 HD2 LYS A 29 36.467 23.358 -4.400 1.00 0.00 H new ATOM 0 HD3 LYS A 29 35.506 22.746 -3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 29 37.328 21.287 -3.094 1.00 0.00 H new ATOM 0 HE3 LYS A 29 36.103 20.378 -3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 38.223 20.246 -5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 37.108 21.055 -6.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 38.295 21.935 -5.206 1.00 0.00 H new ATOM 466 N ALA A 30 30.803 21.831 -6.120 1.00 0.00 N ATOM 467 CA ALA A 30 29.699 20.926 -5.721 1.00 0.00 C ATOM 468 C ALA A 30 30.242 19.654 -5.070 1.00 0.00 C ATOM 469 O ALA A 30 29.764 19.306 -3.968 1.00 0.00 O ATOM 470 CB ALA A 30 28.884 20.576 -6.966 1.00 0.00 C ATOM 471 OXT ALA A 30 31.140 18.996 -5.643 1.00 0.00 O ATOM 0 H ALA A 30 31.152 21.654 -7.062 1.00 0.00 H new ATOM 0 HA ALA A 30 29.067 21.428 -4.988 1.00 0.00 H new ATOM 0 HB1 ALA A 30 28.066 19.910 -6.690 1.00 0.00 H new ATOM 0 HB2 ALA A 30 28.477 21.488 -7.403 1.00 0.00 H new ATOM 0 HB3 ALA A 30 29.526 20.080 -7.694 1.00 0.00 H new TER 477 ALA A 30